.Version 9.11.2 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu9.3 computer) .Copyright (C) 1998-2024 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read https://docs.abinit.org/theory/acknowledgments for suggested acknowledgments of the ABINIT effort. For more information, see https://www.abinit.org . .Starting date : Sat 15 Jul 2023. - ( at 12h03 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v6_t34/t34.abi - output file -> t34.abo - root for input files -> t34i - root for output files -> t34o DATASET 11 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 11. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 12 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 12. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 21 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 21. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 22 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 22. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 31 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 31. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 32 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 32. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 41 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 41. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 42 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 42. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 51 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 51. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 52 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 52. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 61 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 61. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 62 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 62. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 71 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 71. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 72 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 72. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 81 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 81. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 82 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 82. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 91 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 91. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 92 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 92. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 101 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 101. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 102 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 102. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 111 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 111. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 112 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 112. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 121 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 121. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 122 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 122. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 131 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 131. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 132 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 132. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 141 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 141. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 142 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 142. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 151 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 151. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 152 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 152. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 161 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 161. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 162 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 162. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 171 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 171. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 172 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 172. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 181 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 181. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 182 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 182. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 191 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 191. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 192 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 192. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 201 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 201. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 202 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 202. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 211 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 211. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 212 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 212. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 221 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 221. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 222 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 222. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 231 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 231. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 232 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 232. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 241 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 241. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 242 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 242. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 251 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 251. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 252 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 252. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 261 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 261. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 262 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 262. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 271 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 271. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 272 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 272. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 281 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 281. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 282 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 282. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 291 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 291. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 292 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 292. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 301 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 301. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 302 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 302. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 311 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 311. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 312 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 312. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 321 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 321. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 322 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 322. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 331 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 331. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 332 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 332. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 341 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 341. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 342 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 342. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 351 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 351. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 352 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 352. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 361 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 361. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 362 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 362. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 371 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 371. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 372 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 372. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 381 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 381. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 382 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 382. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 391 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 391. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 392 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 392. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 401 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 401. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 402 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 402. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 411 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 411. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 412 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 412. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 421 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 421. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 422 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 422. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 431 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 431. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 432 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 432. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 441 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 441. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 442 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 442. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 451 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 451. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 452 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 452. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 461 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 461. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 462 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 462. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 471 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 471. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 472 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 472. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 481 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 481. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 482 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 482. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 491 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 491. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 492 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 492. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 501 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 501. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 502 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 502. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 511 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 511. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 512 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 512. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 521 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 521. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 522 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 522. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 531 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 531. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 532 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 532. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 541 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 541. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 542 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 542. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 551 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 551. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 552 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 552. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 561 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 561. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 562 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 562. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 571 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 571. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 572 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 572. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 581 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 581. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 582 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 582. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 591 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 591. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 592 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 592. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 601 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 601. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 602 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 602. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 611 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 611. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 612 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 612. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 621 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 621. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 622 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 622. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 631 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 631. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 632 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 632. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 641 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 641. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 642 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 642. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 651 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 651. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 652 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 652. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 661 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 661. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 662 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 662. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 671 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 671. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 672 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 672. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 681 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 681. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 682 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 682. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 691 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 691. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 692 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 692. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 701 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 701. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 702 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 702. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 711 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 711. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 712 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 712. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 721 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 721. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 722 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 722. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 731 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 731. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 732 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 732. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 741 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 741. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 742 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 742. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 751 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 751. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 752 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 752. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 761 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 761. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 762 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 762. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 771 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 771. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 772 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 772. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 781 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 781. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 782 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 782. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 791 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 791. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 792 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 792. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 801 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 801. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 802 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 802. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 811 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 811. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 812 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 812. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 821 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 821. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 822 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 822. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 831 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 831. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 832 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 832. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 841 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 841. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 842 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 842. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 851 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 851. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 852 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 852. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 861 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 861. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 862 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 862. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 871 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 871. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 872 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 872. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 881 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 881. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 882 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 882. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 891 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 891. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 892 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 892. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 901 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 901. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 902 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 902. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 911 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 911. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 912 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 912. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 921 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 921. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 922 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 922. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 931 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 931. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 932 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 932. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 941 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 941. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 942 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 942. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 951 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 951. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 952 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 952. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 961 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 961. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 962 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 962. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 971 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 971. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 972 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 972. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 981 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 981. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 982 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 982. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 991 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 991. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 992 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 992. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 1001 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 1001. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 1002 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 1002. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 1011 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 1011. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 1012 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 1012. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 1021 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 1021. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 54 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.584 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 1022 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 1022. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 3 mpw = 98 nfft = 3375 nkpt = 3 ================================================================================ P This job should need less than 1.217 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr amu 2.80855000E+01 chksymtnons 0 diemac 1.20000000E+01 ecut 4.00000000E+00 Hartree enunit11 0 enunit12 1 enunit21 0 enunit22 1 enunit31 0 enunit32 1 enunit41 0 enunit42 1 enunit51 0 enunit52 1 enunit61 0 enunit62 1 enunit71 0 enunit72 1 enunit81 0 enunit82 1 enunit91 0 enunit92 1 enunit101 0 enunit102 1 enunit111 0 enunit112 1 enunit121 0 enunit122 1 enunit131 0 enunit132 1 enunit141 0 enunit142 1 enunit151 0 enunit152 1 enunit161 0 enunit162 1 enunit171 0 enunit172 1 enunit181 0 enunit182 1 enunit191 0 enunit192 1 enunit201 0 enunit202 1 enunit211 0 enunit212 1 enunit221 0 enunit222 1 enunit231 0 enunit232 1 enunit241 0 enunit242 1 enunit251 0 enunit252 1 enunit261 0 enunit262 1 enunit271 0 enunit272 1 enunit281 0 enunit282 1 enunit291 0 enunit292 1 enunit301 0 enunit302 1 enunit311 0 enunit312 1 enunit321 0 enunit322 1 enunit331 0 enunit332 1 enunit341 0 enunit342 1 enunit351 0 enunit352 1 enunit361 0 enunit362 1 enunit371 0 enunit372 1 enunit381 0 enunit382 1 enunit391 0 enunit392 1 enunit401 0 enunit402 1 enunit411 0 enunit412 1 enunit421 0 enunit422 1 enunit431 0 enunit432 1 enunit441 0 enunit442 1 enunit451 0 enunit452 1 enunit461 0 enunit462 1 enunit471 0 enunit472 1 enunit481 0 enunit482 1 enunit491 0 enunit492 1 enunit501 0 enunit502 1 enunit511 0 enunit512 1 enunit521 0 enunit522 1 enunit531 0 enunit532 1 enunit541 0 enunit542 1 enunit551 0 enunit552 1 enunit561 0 enunit562 1 enunit571 0 enunit572 1 enunit581 0 enunit582 1 enunit591 0 enunit592 1 enunit601 0 enunit602 1 enunit611 0 enunit612 1 enunit621 0 enunit622 1 enunit631 0 enunit632 1 enunit641 0 enunit642 1 enunit651 0 enunit652 1 enunit661 0 enunit662 1 enunit671 0 enunit672 1 enunit681 0 enunit682 1 enunit691 0 enunit692 1 enunit701 0 enunit702 1 enunit711 0 enunit712 1 enunit721 0 enunit722 1 enunit731 0 enunit732 1 enunit741 0 enunit742 1 enunit751 0 enunit752 1 enunit761 0 enunit762 1 enunit771 0 enunit772 1 enunit781 0 enunit782 1 enunit791 0 enunit792 1 enunit801 0 enunit802 1 enunit811 0 enunit812 1 enunit821 0 enunit822 1 enunit831 0 enunit832 1 enunit841 0 enunit842 1 enunit851 0 enunit852 1 enunit861 0 enunit862 1 enunit871 0 enunit872 1 enunit881 0 enunit882 1 enunit891 0 enunit892 1 enunit901 0 enunit902 1 enunit911 0 enunit912 1 enunit921 0 enunit922 1 enunit931 0 enunit932 1 enunit941 0 enunit942 1 enunit951 0 enunit952 1 enunit961 0 enunit962 1 enunit971 0 enunit972 1 enunit981 0 enunit982 1 enunit991 0 enunit992 1 enunit1001 0 enunit1002 1 enunit1011 0 enunit1012 1 enunit1021 0 enunit1022 1 - fftalg 312 getden11 0 getden12 -1 getden21 0 getden22 -1 getden31 0 getden32 -1 getden41 0 getden42 -1 getden51 0 getden52 -1 getden61 0 getden62 -1 getden71 0 getden72 -1 getden81 0 getden82 -1 getden91 0 getden92 -1 getden101 0 getden102 -1 getden111 0 getden112 -1 getden121 0 getden122 -1 getden131 0 getden132 -1 getden141 0 getden142 -1 getden151 0 getden152 -1 getden161 0 getden162 -1 getden171 0 getden172 -1 getden181 0 getden182 -1 getden191 0 getden192 -1 getden201 0 getden202 -1 getden211 0 getden212 -1 getden221 0 getden222 -1 getden231 0 getden232 -1 getden241 0 getden242 -1 getden251 0 getden252 -1 getden261 0 getden262 -1 getden271 0 getden272 -1 getden281 0 getden282 -1 getden291 0 getden292 -1 getden301 0 getden302 -1 getden311 0 getden312 -1 getden321 0 getden322 -1 getden331 0 getden332 -1 getden341 0 getden342 -1 getden351 0 getden352 -1 getden361 0 getden362 -1 getden371 0 getden372 -1 getden381 0 getden382 -1 getden391 0 getden392 -1 getden401 0 getden402 -1 getden411 0 getden412 -1 getden421 0 getden422 -1 getden431 0 getden432 -1 getden441 0 getden442 -1 getden451 0 getden452 -1 getden461 0 getden462 -1 getden471 0 getden472 -1 getden481 0 getden482 -1 getden491 0 getden492 -1 getden501 0 getden502 -1 getden511 0 getden512 -1 getden521 0 getden522 -1 getden531 0 getden532 -1 getden541 0 getden542 -1 getden551 0 getden552 -1 getden561 0 getden562 -1 getden571 0 getden572 -1 getden581 0 getden582 -1 getden591 0 getden592 -1 getden601 0 getden602 -1 getden611 0 getden612 -1 getden621 0 getden622 -1 getden631 0 getden632 -1 getden641 0 getden642 -1 getden651 0 getden652 -1 getden661 0 getden662 -1 getden671 0 getden672 -1 getden681 0 getden682 -1 getden691 0 getden692 -1 getden701 0 getden702 -1 getden711 0 getden712 -1 getden721 0 getden722 -1 getden731 0 getden732 -1 getden741 0 getden742 -1 getden751 0 getden752 -1 getden761 0 getden762 -1 getden771 0 getden772 -1 getden781 0 getden782 -1 getden791 0 getden792 -1 getden801 0 getden802 -1 getden811 0 getden812 -1 getden821 0 getden822 -1 getden831 0 getden832 -1 getden841 0 getden842 -1 getden851 0 getden852 -1 getden861 0 getden862 -1 getden871 0 getden872 -1 getden881 0 getden882 -1 getden891 0 getden892 -1 getden901 0 getden902 -1 getden911 0 getden912 -1 getden921 0 getden922 -1 getden931 0 getden932 -1 getden941 0 getden942 -1 getden951 0 getden952 -1 getden961 0 getden962 -1 getden971 0 getden972 -1 getden981 0 getden982 -1 getden991 0 getden992 -1 getden1001 0 getden1002 -1 getden1011 0 getden1012 -1 getden1021 0 getden1022 -1 getwfk11 0 getwfk12 -2 getwfk21 -2 getwfk22 -2 getwfk31 -2 getwfk32 -2 getwfk41 -2 getwfk42 -2 getwfk51 -2 getwfk52 -2 getwfk61 -2 getwfk62 -2 getwfk71 -2 getwfk72 -2 getwfk81 -2 getwfk82 -2 getwfk91 -2 getwfk92 -2 getwfk101 -2 getwfk102 -2 getwfk111 -2 getwfk112 -2 getwfk121 -2 getwfk122 -2 getwfk131 -2 getwfk132 -2 getwfk141 -2 getwfk142 -2 getwfk151 -2 getwfk152 -2 getwfk161 -2 getwfk162 -2 getwfk171 -2 getwfk172 -2 getwfk181 -2 getwfk182 -2 getwfk191 -2 getwfk192 -2 getwfk201 -2 getwfk202 -2 getwfk211 -2 getwfk212 -2 getwfk221 -2 getwfk222 -2 getwfk231 -2 getwfk232 -2 getwfk241 -2 getwfk242 -2 getwfk251 -2 getwfk252 -2 getwfk261 -2 getwfk262 -2 getwfk271 -2 getwfk272 -2 getwfk281 -2 getwfk282 -2 getwfk291 -2 getwfk292 -2 getwfk301 -2 getwfk302 -2 getwfk311 -2 getwfk312 -2 getwfk321 -2 getwfk322 -2 getwfk331 -2 getwfk332 -2 getwfk341 -2 getwfk342 -2 getwfk351 -2 getwfk352 -2 getwfk361 -2 getwfk362 -2 getwfk371 -2 getwfk372 -2 getwfk381 -2 getwfk382 -2 getwfk391 -2 getwfk392 -2 getwfk401 -2 getwfk402 -2 getwfk411 -2 getwfk412 -2 getwfk421 -2 getwfk422 -2 getwfk431 -2 getwfk432 -2 getwfk441 -2 getwfk442 -2 getwfk451 -2 getwfk452 -2 getwfk461 -2 getwfk462 -2 getwfk471 -2 getwfk472 -2 getwfk481 -2 getwfk482 -2 getwfk491 -2 getwfk492 -2 getwfk501 -2 getwfk502 -2 getwfk511 -2 getwfk512 -2 getwfk521 -2 getwfk522 -2 getwfk531 -2 getwfk532 -2 getwfk541 -2 getwfk542 -2 getwfk551 -2 getwfk552 -2 getwfk561 -2 getwfk562 -2 getwfk571 -2 getwfk572 -2 getwfk581 -2 getwfk582 -2 getwfk591 -2 getwfk592 -2 getwfk601 -2 getwfk602 -2 getwfk611 -2 getwfk612 -2 getwfk621 -2 getwfk622 -2 getwfk631 -2 getwfk632 -2 getwfk641 -2 getwfk642 -2 getwfk651 -2 getwfk652 -2 getwfk661 -2 getwfk662 -2 getwfk671 -2 getwfk672 -2 getwfk681 -2 getwfk682 -2 getwfk691 -2 getwfk692 -2 getwfk701 -2 getwfk702 -2 getwfk711 -2 getwfk712 -2 getwfk721 -2 getwfk722 -2 getwfk731 -2 getwfk732 -2 getwfk741 -2 getwfk742 -2 getwfk751 -2 getwfk752 -2 getwfk761 -2 getwfk762 -2 getwfk771 -2 getwfk772 -2 getwfk781 -2 getwfk782 -2 getwfk791 -2 getwfk792 -2 getwfk801 -2 getwfk802 -2 getwfk811 -2 getwfk812 -2 getwfk821 -2 getwfk822 -2 getwfk831 -2 getwfk832 -2 getwfk841 -2 getwfk842 -2 getwfk851 -2 getwfk852 -2 getwfk861 -2 getwfk862 -2 getwfk871 -2 getwfk872 -2 getwfk881 -2 getwfk882 -2 getwfk891 -2 getwfk892 -2 getwfk901 -2 getwfk902 -2 getwfk911 -2 getwfk912 -2 getwfk921 -2 getwfk922 -2 getwfk931 -2 getwfk932 -2 getwfk941 -2 getwfk942 -2 getwfk951 -2 getwfk952 -2 getwfk961 -2 getwfk962 -2 getwfk971 -2 getwfk972 -2 getwfk981 -2 getwfk982 -2 getwfk991 -2 getwfk992 -2 getwfk1001 -2 getwfk1002 -2 getwfk1011 -2 getwfk1012 -2 getwfk1021 -2 getwfk1022 -2 iscf11 7 iscf12 -2 iscf21 7 iscf22 -2 iscf31 7 iscf32 -2 iscf41 7 iscf42 -2 iscf51 7 iscf52 -2 iscf61 7 iscf62 -2 iscf71 7 iscf72 -2 iscf81 7 iscf82 -2 iscf91 7 iscf92 -2 iscf101 7 iscf102 -2 iscf111 7 iscf112 -2 iscf121 7 iscf122 -2 iscf131 7 iscf132 -2 iscf141 7 iscf142 -2 iscf151 7 iscf152 -2 iscf161 7 iscf162 -2 iscf171 7 iscf172 -2 iscf181 7 iscf182 -2 iscf191 7 iscf192 -2 iscf201 7 iscf202 -2 iscf211 7 iscf212 -2 iscf221 7 iscf222 -2 iscf231 7 iscf232 -2 iscf241 7 iscf242 -2 iscf251 7 iscf252 -2 iscf261 7 iscf262 -2 iscf271 7 iscf272 -2 iscf281 7 iscf282 -2 iscf291 7 iscf292 -2 iscf301 7 iscf302 -2 iscf311 7 iscf312 -2 iscf321 7 iscf322 -2 iscf331 7 iscf332 -2 iscf341 7 iscf342 -2 iscf351 7 iscf352 -2 iscf361 7 iscf362 -2 iscf371 7 iscf372 -2 iscf381 7 iscf382 -2 iscf391 7 iscf392 -2 iscf401 7 iscf402 -2 iscf411 7 iscf412 -2 iscf421 7 iscf422 -2 iscf431 7 iscf432 -2 iscf441 7 iscf442 -2 iscf451 7 iscf452 -2 iscf461 7 iscf462 -2 iscf471 7 iscf472 -2 iscf481 7 iscf482 -2 iscf491 7 iscf492 -2 iscf501 7 iscf502 -2 iscf511 7 iscf512 -2 iscf521 7 iscf522 -2 iscf531 7 iscf532 -2 iscf541 7 iscf542 -2 iscf551 7 iscf552 -2 iscf561 7 iscf562 -2 iscf571 7 iscf572 -2 iscf581 7 iscf582 -2 iscf591 7 iscf592 -2 iscf601 7 iscf602 -2 iscf611 7 iscf612 -2 iscf621 7 iscf622 -2 iscf631 7 iscf632 -2 iscf641 7 iscf642 -2 iscf651 7 iscf652 -2 iscf661 7 iscf662 -2 iscf671 7 iscf672 -2 iscf681 7 iscf682 -2 iscf691 7 iscf692 -2 iscf701 7 iscf702 -2 iscf711 7 iscf712 -2 iscf721 7 iscf722 -2 iscf731 7 iscf732 -2 iscf741 7 iscf742 -2 iscf751 7 iscf752 -2 iscf761 7 iscf762 -2 iscf771 7 iscf772 -2 iscf781 7 iscf782 -2 iscf791 7 iscf792 -2 iscf801 7 iscf802 -2 iscf811 7 iscf812 -2 iscf821 7 iscf822 -2 iscf831 7 iscf832 -2 iscf841 7 iscf842 -2 iscf851 7 iscf852 -2 iscf861 7 iscf862 -2 iscf871 7 iscf872 -2 iscf881 7 iscf882 -2 iscf891 7 iscf892 -2 iscf901 7 iscf902 -2 iscf911 7 iscf912 -2 iscf921 7 iscf922 -2 iscf931 7 iscf932 -2 iscf941 7 iscf942 -2 iscf951 7 iscf952 -2 iscf961 7 iscf962 -2 iscf971 7 iscf972 -2 iscf981 7 iscf982 -2 iscf991 7 iscf992 -2 iscf1001 7 iscf1002 -2 iscf1011 7 iscf1012 -2 iscf1021 7 iscf1022 -2 istwfk11 3 istwfk12 3 0 2 istwfk21 3 istwfk22 3 0 2 istwfk31 3 istwfk32 3 0 2 istwfk41 3 istwfk42 3 0 2 istwfk51 3 istwfk52 3 0 2 istwfk61 3 istwfk62 3 0 2 istwfk71 3 istwfk72 3 0 2 istwfk81 3 istwfk82 3 0 2 istwfk91 3 istwfk92 3 0 2 istwfk101 3 istwfk102 3 0 2 istwfk111 3 istwfk112 3 0 2 istwfk121 3 istwfk122 3 0 2 istwfk131 3 istwfk132 3 0 2 istwfk141 3 istwfk142 3 0 2 istwfk151 3 istwfk152 3 0 2 istwfk161 3 istwfk162 3 0 2 istwfk171 3 istwfk172 3 0 2 istwfk181 3 istwfk182 3 0 2 istwfk191 3 istwfk192 3 0 2 istwfk201 3 istwfk202 3 0 2 istwfk211 3 istwfk212 3 0 2 istwfk221 3 istwfk222 3 0 2 istwfk231 3 istwfk232 3 0 2 istwfk241 3 istwfk242 3 0 2 istwfk251 3 istwfk252 3 0 2 istwfk261 3 istwfk262 3 0 2 istwfk271 3 istwfk272 3 0 2 istwfk281 3 istwfk282 3 0 2 istwfk291 3 istwfk292 3 0 2 istwfk301 3 istwfk302 3 0 2 istwfk311 3 istwfk312 3 0 2 istwfk321 3 istwfk322 3 0 2 istwfk331 3 istwfk332 3 0 2 istwfk341 3 istwfk342 3 0 2 istwfk351 3 istwfk352 3 0 2 istwfk361 3 istwfk362 3 0 2 istwfk371 3 istwfk372 3 0 2 istwfk381 3 istwfk382 3 0 2 istwfk391 3 istwfk392 3 0 2 istwfk401 3 istwfk402 3 0 2 istwfk411 3 istwfk412 3 0 2 istwfk421 3 istwfk422 3 0 2 istwfk431 3 istwfk432 3 0 2 istwfk441 3 istwfk442 3 0 2 istwfk451 3 istwfk452 3 0 2 istwfk461 3 istwfk462 3 0 2 istwfk471 3 istwfk472 3 0 2 istwfk481 3 istwfk482 3 0 2 istwfk491 3 istwfk492 3 0 2 istwfk501 3 istwfk502 3 0 2 istwfk511 3 istwfk512 3 0 2 istwfk521 3 istwfk522 3 0 2 istwfk531 3 istwfk532 3 0 2 istwfk541 3 istwfk542 3 0 2 istwfk551 3 istwfk552 3 0 2 istwfk561 3 istwfk562 3 0 2 istwfk571 3 istwfk572 3 0 2 istwfk581 3 istwfk582 3 0 2 istwfk591 3 istwfk592 3 0 2 istwfk601 3 istwfk602 3 0 2 istwfk611 3 istwfk612 3 0 2 istwfk621 3 istwfk622 3 0 2 istwfk631 3 istwfk632 3 0 2 istwfk641 3 istwfk642 3 0 2 istwfk651 3 istwfk652 3 0 2 istwfk661 3 istwfk662 3 0 2 istwfk671 3 istwfk672 3 0 2 istwfk681 3 istwfk682 3 0 2 istwfk691 3 istwfk692 3 0 2 istwfk701 3 istwfk702 3 0 2 istwfk711 3 istwfk712 3 0 2 istwfk721 3 istwfk722 3 0 2 istwfk731 3 istwfk732 3 0 2 istwfk741 3 istwfk742 3 0 2 istwfk751 3 istwfk752 3 0 2 istwfk761 3 istwfk762 3 0 2 istwfk771 3 istwfk772 3 0 2 istwfk781 3 istwfk782 3 0 2 istwfk791 3 istwfk792 3 0 2 istwfk801 3 istwfk802 3 0 2 istwfk811 3 istwfk812 3 0 2 istwfk821 3 istwfk822 3 0 2 istwfk831 3 istwfk832 3 0 2 istwfk841 3 istwfk842 3 0 2 istwfk851 3 istwfk852 3 0 2 istwfk861 3 istwfk862 3 0 2 istwfk871 3 istwfk872 3 0 2 istwfk881 3 istwfk882 3 0 2 istwfk891 3 istwfk892 3 0 2 istwfk901 3 istwfk902 3 0 2 istwfk911 3 istwfk912 3 0 2 istwfk921 3 istwfk922 3 0 2 istwfk931 3 istwfk932 3 0 2 istwfk941 3 istwfk942 3 0 2 istwfk951 3 istwfk952 3 0 2 istwfk961 3 istwfk962 3 0 2 istwfk971 3 istwfk972 3 0 2 istwfk981 3 istwfk982 3 0 2 istwfk991 3 istwfk992 3 0 2 istwfk1001 3 istwfk1002 3 0 2 istwfk1011 3 istwfk1012 3 0 2 istwfk1021 3 istwfk1022 3 0 2 jdtset 11 12 21 22 31 32 41 42 51 52 61 62 71 72 81 82 91 92 101 102 111 112 121 122 131 132 141 142 151 152 161 162 171 172 181 182 191 192 201 202 211 212 221 222 231 232 241 242 251 252 261 262 271 272 281 282 291 292 301 302 311 312 321 322 331 332 341 342 351 352 361 362 371 372 381 382 391 392 401 402 411 412 421 422 431 432 441 442 451 452 461 462 471 472 481 482 491 492 501 502 511 512 521 522 531 532 541 542 551 552 561 562 571 572 581 582 591 592 601 602 611 612 621 622 631 632 641 642 651 652 661 662 671 672 681 682 691 692 701 702 711 712 721 722 731 732 741 742 751 752 761 762 771 772 781 782 791 792 801 802 811 812 821 822 831 832 841 842 851 852 861 862 871 872 881 882 891 892 901 902 911 912 921 922 931 932 941 942 951 952 961 962 971 972 981 982 991 992 1001 1002 1011 1012 1021 1022 kpt11 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt12 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt21 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt22 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt31 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt32 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt41 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt42 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt51 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt52 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt61 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt62 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt71 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt72 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt81 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt82 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt91 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt92 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt101 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt102 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt111 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt112 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt121 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt122 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt131 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt132 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt141 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt142 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt151 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt152 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt161 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt162 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt171 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt172 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt181 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt182 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt191 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt192 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt201 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt202 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt211 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt212 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt221 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt222 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt231 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt232 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt241 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt242 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt251 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt252 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt261 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt262 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt271 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt272 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt281 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt282 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt291 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt292 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt301 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt302 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt311 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt312 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt321 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt322 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt331 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt332 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt341 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt342 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt351 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt352 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt361 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt362 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt371 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt372 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt381 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt382 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt391 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt392 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt401 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt402 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt411 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt412 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt421 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt422 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt431 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt432 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt441 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt442 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt451 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt452 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt461 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt462 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt471 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt472 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt481 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt482 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt491 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt492 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt501 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt502 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt511 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt512 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt521 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt522 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt531 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt532 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt541 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt542 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt551 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt552 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt561 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt562 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt571 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt572 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt581 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt582 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt591 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt592 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt601 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt602 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt611 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt612 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt621 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt622 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt631 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt632 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt641 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt642 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt651 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt652 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt661 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt662 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt671 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt672 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt681 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt682 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt691 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt692 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt701 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt702 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt711 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt712 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt721 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt722 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt731 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt732 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt741 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt742 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt751 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt752 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt761 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt762 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt771 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt772 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt781 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt782 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt791 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt792 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt801 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt802 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt811 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt812 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt821 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt822 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt831 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt832 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt841 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt842 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt851 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt852 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt861 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt862 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt871 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt872 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt881 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt882 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt891 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt892 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt901 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt902 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt911 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt912 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt921 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt922 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt931 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt932 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt941 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt942 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt951 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt952 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt961 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt962 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt971 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt972 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt981 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt982 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt991 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt992 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt1001 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt1002 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt1011 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt1012 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt1021 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt1022 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kptopt11 1 kptopt12 -1 kptopt21 1 kptopt22 -1 kptopt31 1 kptopt32 -1 kptopt41 1 kptopt42 -1 kptopt51 1 kptopt52 -1 kptopt61 1 kptopt62 -1 kptopt71 1 kptopt72 -1 kptopt81 1 kptopt82 -1 kptopt91 1 kptopt92 -1 kptopt101 1 kptopt102 -1 kptopt111 1 kptopt112 -1 kptopt121 1 kptopt122 -1 kptopt131 1 kptopt132 -1 kptopt141 1 kptopt142 -1 kptopt151 1 kptopt152 -1 kptopt161 1 kptopt162 -1 kptopt171 1 kptopt172 -1 kptopt181 1 kptopt182 -1 kptopt191 1 kptopt192 -1 kptopt201 1 kptopt202 -1 kptopt211 1 kptopt212 -1 kptopt221 1 kptopt222 -1 kptopt231 1 kptopt232 -1 kptopt241 1 kptopt242 -1 kptopt251 1 kptopt252 -1 kptopt261 1 kptopt262 -1 kptopt271 1 kptopt272 -1 kptopt281 1 kptopt282 -1 kptopt291 1 kptopt292 -1 kptopt301 1 kptopt302 -1 kptopt311 1 kptopt312 -1 kptopt321 1 kptopt322 -1 kptopt331 1 kptopt332 -1 kptopt341 1 kptopt342 -1 kptopt351 1 kptopt352 -1 kptopt361 1 kptopt362 -1 kptopt371 1 kptopt372 -1 kptopt381 1 kptopt382 -1 kptopt391 1 kptopt392 -1 kptopt401 1 kptopt402 -1 kptopt411 1 kptopt412 -1 kptopt421 1 kptopt422 -1 kptopt431 1 kptopt432 -1 kptopt441 1 kptopt442 -1 kptopt451 1 kptopt452 -1 kptopt461 1 kptopt462 -1 kptopt471 1 kptopt472 -1 kptopt481 1 kptopt482 -1 kptopt491 1 kptopt492 -1 kptopt501 1 kptopt502 -1 kptopt511 1 kptopt512 -1 kptopt521 1 kptopt522 -1 kptopt531 1 kptopt532 -1 kptopt541 1 kptopt542 -1 kptopt551 1 kptopt552 -1 kptopt561 1 kptopt562 -1 kptopt571 1 kptopt572 -1 kptopt581 1 kptopt582 -1 kptopt591 1 kptopt592 -1 kptopt601 1 kptopt602 -1 kptopt611 1 kptopt612 -1 kptopt621 1 kptopt622 -1 kptopt631 1 kptopt632 -1 kptopt641 1 kptopt642 -1 kptopt651 1 kptopt652 -1 kptopt661 1 kptopt662 -1 kptopt671 1 kptopt672 -1 kptopt681 1 kptopt682 -1 kptopt691 1 kptopt692 -1 kptopt701 1 kptopt702 -1 kptopt711 1 kptopt712 -1 kptopt721 1 kptopt722 -1 kptopt731 1 kptopt732 -1 kptopt741 1 kptopt742 -1 kptopt751 1 kptopt752 -1 kptopt761 1 kptopt762 -1 kptopt771 1 kptopt772 -1 kptopt781 1 kptopt782 -1 kptopt791 1 kptopt792 -1 kptopt801 1 kptopt802 -1 kptopt811 1 kptopt812 -1 kptopt821 1 kptopt822 -1 kptopt831 1 kptopt832 -1 kptopt841 1 kptopt842 -1 kptopt851 1 kptopt852 -1 kptopt861 1 kptopt862 -1 kptopt871 1 kptopt872 -1 kptopt881 1 kptopt882 -1 kptopt891 1 kptopt892 -1 kptopt901 1 kptopt902 -1 kptopt911 1 kptopt912 -1 kptopt921 1 kptopt922 -1 kptopt931 1 kptopt932 -1 kptopt941 1 kptopt942 -1 kptopt951 1 kptopt952 -1 kptopt961 1 kptopt962 -1 kptopt971 1 kptopt972 -1 kptopt981 1 kptopt982 -1 kptopt991 1 kptopt992 -1 kptopt1001 1 kptopt1002 -1 kptopt1011 1 kptopt1012 -1 kptopt1021 1 kptopt1022 -1 kptrlatt 1 -1 1 -1 1 1 -1 -1 1 kptrlen11 1.02170000E+01 kptrlen12 3.00000000E+01 kptrlen21 1.02170000E+01 kptrlen22 3.00000000E+01 kptrlen31 1.02170000E+01 kptrlen32 3.00000000E+01 kptrlen41 1.02170000E+01 kptrlen42 3.00000000E+01 kptrlen51 1.02170000E+01 kptrlen52 3.00000000E+01 kptrlen61 1.02170000E+01 kptrlen62 3.00000000E+01 kptrlen71 1.02170000E+01 kptrlen72 3.00000000E+01 kptrlen81 1.02170000E+01 kptrlen82 3.00000000E+01 kptrlen91 1.02170000E+01 kptrlen92 3.00000000E+01 kptrlen101 1.02170000E+01 kptrlen102 3.00000000E+01 kptrlen111 1.02170000E+01 kptrlen112 3.00000000E+01 kptrlen121 1.02170000E+01 kptrlen122 3.00000000E+01 kptrlen131 1.02170000E+01 kptrlen132 3.00000000E+01 kptrlen141 1.02170000E+01 kptrlen142 3.00000000E+01 kptrlen151 1.02170000E+01 kptrlen152 3.00000000E+01 kptrlen161 1.02170000E+01 kptrlen162 3.00000000E+01 kptrlen171 1.02170000E+01 kptrlen172 3.00000000E+01 kptrlen181 1.02170000E+01 kptrlen182 3.00000000E+01 kptrlen191 1.02170000E+01 kptrlen192 3.00000000E+01 kptrlen201 1.02170000E+01 kptrlen202 3.00000000E+01 kptrlen211 1.02170000E+01 kptrlen212 3.00000000E+01 kptrlen221 1.02170000E+01 kptrlen222 3.00000000E+01 kptrlen231 1.02170000E+01 kptrlen232 3.00000000E+01 kptrlen241 1.02170000E+01 kptrlen242 3.00000000E+01 kptrlen251 1.02170000E+01 kptrlen252 3.00000000E+01 kptrlen261 1.02170000E+01 kptrlen262 3.00000000E+01 kptrlen271 1.02170000E+01 kptrlen272 3.00000000E+01 kptrlen281 1.02170000E+01 kptrlen282 3.00000000E+01 kptrlen291 1.02170000E+01 kptrlen292 3.00000000E+01 kptrlen301 1.02170000E+01 kptrlen302 3.00000000E+01 kptrlen311 1.02170000E+01 kptrlen312 3.00000000E+01 kptrlen321 1.02170000E+01 kptrlen322 3.00000000E+01 kptrlen331 1.02170000E+01 kptrlen332 3.00000000E+01 kptrlen341 1.02170000E+01 kptrlen342 3.00000000E+01 kptrlen351 1.02170000E+01 kptrlen352 3.00000000E+01 kptrlen361 1.02170000E+01 kptrlen362 3.00000000E+01 kptrlen371 1.02170000E+01 kptrlen372 3.00000000E+01 kptrlen381 1.02170000E+01 kptrlen382 3.00000000E+01 kptrlen391 1.02170000E+01 kptrlen392 3.00000000E+01 kptrlen401 1.02170000E+01 kptrlen402 3.00000000E+01 kptrlen411 1.02170000E+01 kptrlen412 3.00000000E+01 kptrlen421 1.02170000E+01 kptrlen422 3.00000000E+01 kptrlen431 1.02170000E+01 kptrlen432 3.00000000E+01 kptrlen441 1.02170000E+01 kptrlen442 3.00000000E+01 kptrlen451 1.02170000E+01 kptrlen452 3.00000000E+01 kptrlen461 1.02170000E+01 kptrlen462 3.00000000E+01 kptrlen471 1.02170000E+01 kptrlen472 3.00000000E+01 kptrlen481 1.02170000E+01 kptrlen482 3.00000000E+01 kptrlen491 1.02170000E+01 kptrlen492 3.00000000E+01 kptrlen501 1.02170000E+01 kptrlen502 3.00000000E+01 kptrlen511 1.02170000E+01 kptrlen512 3.00000000E+01 kptrlen521 1.02170000E+01 kptrlen522 3.00000000E+01 kptrlen531 1.02170000E+01 kptrlen532 3.00000000E+01 kptrlen541 1.02170000E+01 kptrlen542 3.00000000E+01 kptrlen551 1.02170000E+01 kptrlen552 3.00000000E+01 kptrlen561 1.02170000E+01 kptrlen562 3.00000000E+01 kptrlen571 1.02170000E+01 kptrlen572 3.00000000E+01 kptrlen581 1.02170000E+01 kptrlen582 3.00000000E+01 kptrlen591 1.02170000E+01 kptrlen592 3.00000000E+01 kptrlen601 1.02170000E+01 kptrlen602 3.00000000E+01 kptrlen611 1.02170000E+01 kptrlen612 3.00000000E+01 kptrlen621 1.02170000E+01 kptrlen622 3.00000000E+01 kptrlen631 1.02170000E+01 kptrlen632 3.00000000E+01 kptrlen641 1.02170000E+01 kptrlen642 3.00000000E+01 kptrlen651 1.02170000E+01 kptrlen652 3.00000000E+01 kptrlen661 1.02170000E+01 kptrlen662 3.00000000E+01 kptrlen671 1.02170000E+01 kptrlen672 3.00000000E+01 kptrlen681 1.02170000E+01 kptrlen682 3.00000000E+01 kptrlen691 1.02170000E+01 kptrlen692 3.00000000E+01 kptrlen701 1.02170000E+01 kptrlen702 3.00000000E+01 kptrlen711 1.02170000E+01 kptrlen712 3.00000000E+01 kptrlen721 1.02170000E+01 kptrlen722 3.00000000E+01 kptrlen731 1.02170000E+01 kptrlen732 3.00000000E+01 kptrlen741 1.02170000E+01 kptrlen742 3.00000000E+01 kptrlen751 1.02170000E+01 kptrlen752 3.00000000E+01 kptrlen761 1.02170000E+01 kptrlen762 3.00000000E+01 kptrlen771 1.02170000E+01 kptrlen772 3.00000000E+01 kptrlen781 1.02170000E+01 kptrlen782 3.00000000E+01 kptrlen791 1.02170000E+01 kptrlen792 3.00000000E+01 kptrlen801 1.02170000E+01 kptrlen802 3.00000000E+01 kptrlen811 1.02170000E+01 kptrlen812 3.00000000E+01 kptrlen821 1.02170000E+01 kptrlen822 3.00000000E+01 kptrlen831 1.02170000E+01 kptrlen832 3.00000000E+01 kptrlen841 1.02170000E+01 kptrlen842 3.00000000E+01 kptrlen851 1.02170000E+01 kptrlen852 3.00000000E+01 kptrlen861 1.02170000E+01 kptrlen862 3.00000000E+01 kptrlen871 1.02170000E+01 kptrlen872 3.00000000E+01 kptrlen881 1.02170000E+01 kptrlen882 3.00000000E+01 kptrlen891 1.02170000E+01 kptrlen892 3.00000000E+01 kptrlen901 1.02170000E+01 kptrlen902 3.00000000E+01 kptrlen911 1.02170000E+01 kptrlen912 3.00000000E+01 kptrlen921 1.02170000E+01 kptrlen922 3.00000000E+01 kptrlen931 1.02170000E+01 kptrlen932 3.00000000E+01 kptrlen941 1.02170000E+01 kptrlen942 3.00000000E+01 kptrlen951 1.02170000E+01 kptrlen952 3.00000000E+01 kptrlen961 1.02170000E+01 kptrlen962 3.00000000E+01 kptrlen971 1.02170000E+01 kptrlen972 3.00000000E+01 kptrlen981 1.02170000E+01 kptrlen982 3.00000000E+01 kptrlen991 1.02170000E+01 kptrlen992 3.00000000E+01 kptrlen1001 1.02170000E+01 kptrlen1002 3.00000000E+01 kptrlen1011 1.02170000E+01 kptrlen1012 3.00000000E+01 kptrlen1021 1.02170000E+01 kptrlen1022 3.00000000E+01 P mkmem11 1 P mkmem12 3 P mkmem21 1 P mkmem22 3 P mkmem31 1 P mkmem32 3 P mkmem41 1 P mkmem42 3 P mkmem51 1 P mkmem52 3 P mkmem61 1 P mkmem62 3 P mkmem71 1 P mkmem72 3 P mkmem81 1 P mkmem82 3 P mkmem91 1 P mkmem92 3 P mkmem101 1 P mkmem102 3 P mkmem111 1 P mkmem112 3 P mkmem121 1 P mkmem122 3 P mkmem131 1 P mkmem132 3 P mkmem141 1 P mkmem142 3 P mkmem151 1 P mkmem152 3 P mkmem161 1 P mkmem162 3 P mkmem171 1 P mkmem172 3 P mkmem181 1 P mkmem182 3 P mkmem191 1 P mkmem192 3 P mkmem201 1 P mkmem202 3 P mkmem211 1 P mkmem212 3 P mkmem221 1 P mkmem222 3 P mkmem231 1 P mkmem232 3 P mkmem241 1 P mkmem242 3 P mkmem251 1 P mkmem252 3 P mkmem261 1 P mkmem262 3 P mkmem271 1 P mkmem272 3 P mkmem281 1 P mkmem282 3 P mkmem291 1 P mkmem292 3 P mkmem301 1 P mkmem302 3 P mkmem311 1 P mkmem312 3 P mkmem321 1 P mkmem322 3 P mkmem331 1 P mkmem332 3 P mkmem341 1 P mkmem342 3 P mkmem351 1 P mkmem352 3 P mkmem361 1 P mkmem362 3 P mkmem371 1 P mkmem372 3 P mkmem381 1 P mkmem382 3 P mkmem391 1 P mkmem392 3 P mkmem401 1 P mkmem402 3 P mkmem411 1 P mkmem412 3 P mkmem421 1 P mkmem422 3 P mkmem431 1 P mkmem432 3 P mkmem441 1 P mkmem442 3 P mkmem451 1 P mkmem452 3 P mkmem461 1 P mkmem462 3 P mkmem471 1 P mkmem472 3 P mkmem481 1 P mkmem482 3 P mkmem491 1 P mkmem492 3 P mkmem501 1 P mkmem502 3 P mkmem511 1 P mkmem512 3 P mkmem521 1 P mkmem522 3 P mkmem531 1 P mkmem532 3 P mkmem541 1 P mkmem542 3 P mkmem551 1 P mkmem552 3 P mkmem561 1 P mkmem562 3 P mkmem571 1 P mkmem572 3 P mkmem581 1 P mkmem582 3 P mkmem591 1 P mkmem592 3 P mkmem601 1 P mkmem602 3 P mkmem611 1 P mkmem612 3 P mkmem621 1 P mkmem622 3 P mkmem631 1 P mkmem632 3 P mkmem641 1 P mkmem642 3 P mkmem651 1 P mkmem652 3 P mkmem661 1 P mkmem662 3 P mkmem671 1 P mkmem672 3 P mkmem681 1 P mkmem682 3 P mkmem691 1 P mkmem692 3 P mkmem701 1 P mkmem702 3 P mkmem711 1 P mkmem712 3 P mkmem721 1 P mkmem722 3 P mkmem731 1 P mkmem732 3 P mkmem741 1 P mkmem742 3 P mkmem751 1 P mkmem752 3 P mkmem761 1 P mkmem762 3 P mkmem771 1 P mkmem772 3 P mkmem781 1 P mkmem782 3 P mkmem791 1 P mkmem792 3 P mkmem801 1 P mkmem802 3 P mkmem811 1 P mkmem812 3 P mkmem821 1 P mkmem822 3 P mkmem831 1 P mkmem832 3 P mkmem841 1 P mkmem842 3 P mkmem851 1 P mkmem852 3 P mkmem861 1 P mkmem862 3 P mkmem871 1 P mkmem872 3 P mkmem881 1 P mkmem882 3 P mkmem891 1 P mkmem892 3 P mkmem901 1 P mkmem902 3 P mkmem911 1 P mkmem912 3 P mkmem921 1 P mkmem922 3 P mkmem931 1 P mkmem932 3 P mkmem941 1 P mkmem942 3 P mkmem951 1 P mkmem952 3 P mkmem961 1 P mkmem962 3 P mkmem971 1 P mkmem972 3 P mkmem981 1 P mkmem982 3 P mkmem991 1 P mkmem992 3 P mkmem1001 1 P mkmem1002 3 P mkmem1011 1 P mkmem1012 3 P mkmem1021 1 P mkmem1022 3 natom 2 nband11 5 nband12 8 nband21 5 nband22 8 nband31 5 nband32 8 nband41 5 nband42 8 nband51 5 nband52 8 nband61 5 nband62 8 nband71 5 nband72 8 nband81 5 nband82 8 nband91 5 nband92 8 nband101 5 nband102 8 nband111 5 nband112 8 nband121 5 nband122 8 nband131 5 nband132 8 nband141 5 nband142 8 nband151 5 nband152 8 nband161 5 nband162 8 nband171 5 nband172 8 nband181 5 nband182 8 nband191 5 nband192 8 nband201 5 nband202 8 nband211 5 nband212 8 nband221 5 nband222 8 nband231 5 nband232 8 nband241 5 nband242 8 nband251 5 nband252 8 nband261 5 nband262 8 nband271 5 nband272 8 nband281 5 nband282 8 nband291 5 nband292 8 nband301 5 nband302 8 nband311 5 nband312 8 nband321 5 nband322 8 nband331 5 nband332 8 nband341 5 nband342 8 nband351 5 nband352 8 nband361 5 nband362 8 nband371 5 nband372 8 nband381 5 nband382 8 nband391 5 nband392 8 nband401 5 nband402 8 nband411 5 nband412 8 nband421 5 nband422 8 nband431 5 nband432 8 nband441 5 nband442 8 nband451 5 nband452 8 nband461 5 nband462 8 nband471 5 nband472 8 nband481 5 nband482 8 nband491 5 nband492 8 nband501 5 nband502 8 nband511 5 nband512 8 nband521 5 nband522 8 nband531 5 nband532 8 nband541 5 nband542 8 nband551 5 nband552 8 nband561 5 nband562 8 nband571 5 nband572 8 nband581 5 nband582 8 nband591 5 nband592 8 nband601 5 nband602 8 nband611 5 nband612 8 nband621 5 nband622 8 nband631 5 nband632 8 nband641 5 nband642 8 nband651 5 nband652 8 nband661 5 nband662 8 nband671 5 nband672 8 nband681 5 nband682 8 nband691 5 nband692 8 nband701 5 nband702 8 nband711 5 nband712 8 nband721 5 nband722 8 nband731 5 nband732 8 nband741 5 nband742 8 nband751 5 nband752 8 nband761 5 nband762 8 nband771 5 nband772 8 nband781 5 nband782 8 nband791 5 nband792 8 nband801 5 nband802 8 nband811 5 nband812 8 nband821 5 nband822 8 nband831 5 nband832 8 nband841 5 nband842 8 nband851 5 nband852 8 nband861 5 nband862 8 nband871 5 nband872 8 nband881 5 nband882 8 nband891 5 nband892 8 nband901 5 nband902 8 nband911 5 nband912 8 nband921 5 nband922 8 nband931 5 nband932 8 nband941 5 nband942 8 nband951 5 nband952 8 nband961 5 nband962 8 nband971 5 nband972 8 nband981 5 nband982 8 nband991 5 nband992 8 nband1001 5 nband1002 8 nband1011 5 nband1012 8 nband1021 5 nband1022 8 nbdbuf11 0 nbdbuf12 2 nbdbuf21 0 nbdbuf22 2 nbdbuf31 0 nbdbuf32 2 nbdbuf41 0 nbdbuf42 2 nbdbuf51 0 nbdbuf52 2 nbdbuf61 0 nbdbuf62 2 nbdbuf71 0 nbdbuf72 2 nbdbuf81 0 nbdbuf82 2 nbdbuf91 0 nbdbuf92 2 nbdbuf101 0 nbdbuf102 2 nbdbuf111 0 nbdbuf112 2 nbdbuf121 0 nbdbuf122 2 nbdbuf131 0 nbdbuf132 2 nbdbuf141 0 nbdbuf142 2 nbdbuf151 0 nbdbuf152 2 nbdbuf161 0 nbdbuf162 2 nbdbuf171 0 nbdbuf172 2 nbdbuf181 0 nbdbuf182 2 nbdbuf191 0 nbdbuf192 2 nbdbuf201 0 nbdbuf202 2 nbdbuf211 0 nbdbuf212 2 nbdbuf221 0 nbdbuf222 2 nbdbuf231 0 nbdbuf232 2 nbdbuf241 0 nbdbuf242 2 nbdbuf251 0 nbdbuf252 2 nbdbuf261 0 nbdbuf262 2 nbdbuf271 0 nbdbuf272 2 nbdbuf281 0 nbdbuf282 2 nbdbuf291 0 nbdbuf292 2 nbdbuf301 0 nbdbuf302 2 nbdbuf311 0 nbdbuf312 2 nbdbuf321 0 nbdbuf322 2 nbdbuf331 0 nbdbuf332 2 nbdbuf341 0 nbdbuf342 2 nbdbuf351 0 nbdbuf352 2 nbdbuf361 0 nbdbuf362 2 nbdbuf371 0 nbdbuf372 2 nbdbuf381 0 nbdbuf382 2 nbdbuf391 0 nbdbuf392 2 nbdbuf401 0 nbdbuf402 2 nbdbuf411 0 nbdbuf412 2 nbdbuf421 0 nbdbuf422 2 nbdbuf431 0 nbdbuf432 2 nbdbuf441 0 nbdbuf442 2 nbdbuf451 0 nbdbuf452 2 nbdbuf461 0 nbdbuf462 2 nbdbuf471 0 nbdbuf472 2 nbdbuf481 0 nbdbuf482 2 nbdbuf491 0 nbdbuf492 2 nbdbuf501 0 nbdbuf502 2 nbdbuf511 0 nbdbuf512 2 nbdbuf521 0 nbdbuf522 2 nbdbuf531 0 nbdbuf532 2 nbdbuf541 0 nbdbuf542 2 nbdbuf551 0 nbdbuf552 2 nbdbuf561 0 nbdbuf562 2 nbdbuf571 0 nbdbuf572 2 nbdbuf581 0 nbdbuf582 2 nbdbuf591 0 nbdbuf592 2 nbdbuf601 0 nbdbuf602 2 nbdbuf611 0 nbdbuf612 2 nbdbuf621 0 nbdbuf622 2 nbdbuf631 0 nbdbuf632 2 nbdbuf641 0 nbdbuf642 2 nbdbuf651 0 nbdbuf652 2 nbdbuf661 0 nbdbuf662 2 nbdbuf671 0 nbdbuf672 2 nbdbuf681 0 nbdbuf682 2 nbdbuf691 0 nbdbuf692 2 nbdbuf701 0 nbdbuf702 2 nbdbuf711 0 nbdbuf712 2 nbdbuf721 0 nbdbuf722 2 nbdbuf731 0 nbdbuf732 2 nbdbuf741 0 nbdbuf742 2 nbdbuf751 0 nbdbuf752 2 nbdbuf761 0 nbdbuf762 2 nbdbuf771 0 nbdbuf772 2 nbdbuf781 0 nbdbuf782 2 nbdbuf791 0 nbdbuf792 2 nbdbuf801 0 nbdbuf802 2 nbdbuf811 0 nbdbuf812 2 nbdbuf821 0 nbdbuf822 2 nbdbuf831 0 nbdbuf832 2 nbdbuf841 0 nbdbuf842 2 nbdbuf851 0 nbdbuf852 2 nbdbuf861 0 nbdbuf862 2 nbdbuf871 0 nbdbuf872 2 nbdbuf881 0 nbdbuf882 2 nbdbuf891 0 nbdbuf892 2 nbdbuf901 0 nbdbuf902 2 nbdbuf911 0 nbdbuf912 2 nbdbuf921 0 nbdbuf922 2 nbdbuf931 0 nbdbuf932 2 nbdbuf941 0 nbdbuf942 2 nbdbuf951 0 nbdbuf952 2 nbdbuf961 0 nbdbuf962 2 nbdbuf971 0 nbdbuf972 2 nbdbuf981 0 nbdbuf982 2 nbdbuf991 0 nbdbuf992 2 nbdbuf1001 0 nbdbuf1002 2 nbdbuf1011 0 nbdbuf1012 2 nbdbuf1021 0 nbdbuf1022 2 ndtset 204 ngfft 15 15 15 nkpt11 1 nkpt12 3 nkpt21 1 nkpt22 3 nkpt31 1 nkpt32 3 nkpt41 1 nkpt42 3 nkpt51 1 nkpt52 3 nkpt61 1 nkpt62 3 nkpt71 1 nkpt72 3 nkpt81 1 nkpt82 3 nkpt91 1 nkpt92 3 nkpt101 1 nkpt102 3 nkpt111 1 nkpt112 3 nkpt121 1 nkpt122 3 nkpt131 1 nkpt132 3 nkpt141 1 nkpt142 3 nkpt151 1 nkpt152 3 nkpt161 1 nkpt162 3 nkpt171 1 nkpt172 3 nkpt181 1 nkpt182 3 nkpt191 1 nkpt192 3 nkpt201 1 nkpt202 3 nkpt211 1 nkpt212 3 nkpt221 1 nkpt222 3 nkpt231 1 nkpt232 3 nkpt241 1 nkpt242 3 nkpt251 1 nkpt252 3 nkpt261 1 nkpt262 3 nkpt271 1 nkpt272 3 nkpt281 1 nkpt282 3 nkpt291 1 nkpt292 3 nkpt301 1 nkpt302 3 nkpt311 1 nkpt312 3 nkpt321 1 nkpt322 3 nkpt331 1 nkpt332 3 nkpt341 1 nkpt342 3 nkpt351 1 nkpt352 3 nkpt361 1 nkpt362 3 nkpt371 1 nkpt372 3 nkpt381 1 nkpt382 3 nkpt391 1 nkpt392 3 nkpt401 1 nkpt402 3 nkpt411 1 nkpt412 3 nkpt421 1 nkpt422 3 nkpt431 1 nkpt432 3 nkpt441 1 nkpt442 3 nkpt451 1 nkpt452 3 nkpt461 1 nkpt462 3 nkpt471 1 nkpt472 3 nkpt481 1 nkpt482 3 nkpt491 1 nkpt492 3 nkpt501 1 nkpt502 3 nkpt511 1 nkpt512 3 nkpt521 1 nkpt522 3 nkpt531 1 nkpt532 3 nkpt541 1 nkpt542 3 nkpt551 1 nkpt552 3 nkpt561 1 nkpt562 3 nkpt571 1 nkpt572 3 nkpt581 1 nkpt582 3 nkpt591 1 nkpt592 3 nkpt601 1 nkpt602 3 nkpt611 1 nkpt612 3 nkpt621 1 nkpt622 3 nkpt631 1 nkpt632 3 nkpt641 1 nkpt642 3 nkpt651 1 nkpt652 3 nkpt661 1 nkpt662 3 nkpt671 1 nkpt672 3 nkpt681 1 nkpt682 3 nkpt691 1 nkpt692 3 nkpt701 1 nkpt702 3 nkpt711 1 nkpt712 3 nkpt721 1 nkpt722 3 nkpt731 1 nkpt732 3 nkpt741 1 nkpt742 3 nkpt751 1 nkpt752 3 nkpt761 1 nkpt762 3 nkpt771 1 nkpt772 3 nkpt781 1 nkpt782 3 nkpt791 1 nkpt792 3 nkpt801 1 nkpt802 3 nkpt811 1 nkpt812 3 nkpt821 1 nkpt822 3 nkpt831 1 nkpt832 3 nkpt841 1 nkpt842 3 nkpt851 1 nkpt852 3 nkpt861 1 nkpt862 3 nkpt871 1 nkpt872 3 nkpt881 1 nkpt882 3 nkpt891 1 nkpt892 3 nkpt901 1 nkpt902 3 nkpt911 1 nkpt912 3 nkpt921 1 nkpt922 3 nkpt931 1 nkpt932 3 nkpt941 1 nkpt942 3 nkpt951 1 nkpt952 3 nkpt961 1 nkpt962 3 nkpt971 1 nkpt972 3 nkpt981 1 nkpt982 3 nkpt991 1 nkpt992 3 nkpt1001 1 nkpt1002 3 nkpt1011 1 nkpt1012 3 nkpt1021 1 nkpt1022 3 nstep 10 nsym 48 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 0.000000 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 227 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0 0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1 0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1 0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 tnons11 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 tnons12 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 tnons21 0.0000000 0.0000000 0.0000000 0.2502000 0.2502000 0.2502000 0.0000000 0.0004000 0.0000000 0.2502000 0.2498000 0.2502000 0.0004000 0.0000000 0.0000000 0.2498000 0.2502000 0.2502000 0.0000000 0.0000000 0.0004000 0.2502000 0.2502000 0.2498000 0.0004000 0.0000000 0.0000000 0.2498000 0.2502000 0.2502000 0.0000000 0.0004000 0.0000000 0.2502000 0.2498000 0.2502000 0.0000000 0.0000000 0.0000000 0.2502000 0.2502000 0.2502000 0.0000000 0.0000000 0.0004000 0.2502000 0.2502000 0.2498000 0.0004000 0.0000000 0.0000000 0.2498000 0.2502000 0.2502000 0.0000000 0.0004000 0.0000000 0.2502000 0.2498000 0.2502000 0.0000000 0.0000000 0.0004000 0.2502000 0.2502000 0.2498000 0.0000000 0.0000000 0.0000000 0.2502000 0.2502000 0.2502000 0.0000000 0.0000000 0.0004000 0.2502000 0.2502000 0.2498000 0.0000000 0.0004000 0.0000000 0.2502000 0.2498000 0.2502000 0.0004000 0.0000000 0.0000000 0.2498000 0.2502000 0.2502000 0.0000000 0.0000000 0.0000000 0.2502000 0.2502000 0.2502000 0.0000000 0.0000000 0.0004000 0.2502000 0.2502000 0.2498000 0.0000000 0.0004000 0.0000000 0.2502000 0.2498000 0.2502000 0.0000000 0.0000000 0.0000000 0.2502000 0.2502000 0.2502000 0.0004000 0.0000000 0.0000000 0.2498000 0.2502000 0.2502000 0.0000000 0.0000000 0.0000000 0.2502000 0.2502000 0.2502000 0.0000000 0.0004000 0.0000000 0.2502000 0.2498000 0.2502000 0.0000000 0.0000000 0.0004000 0.2502000 0.2502000 0.2498000 0.0004000 0.0000000 0.0000000 0.2498000 0.2502000 0.2502000 tnons22 0.0000000 0.0000000 0.0000000 0.2502000 0.2502000 0.2502000 0.0000000 0.0004000 0.0000000 0.2502000 0.2498000 0.2502000 0.0004000 0.0000000 0.0000000 0.2498000 0.2502000 0.2502000 0.0000000 0.0000000 0.0004000 0.2502000 0.2502000 0.2498000 0.0004000 0.0000000 0.0000000 0.2498000 0.2502000 0.2502000 0.0000000 0.0004000 0.0000000 0.2502000 0.2498000 0.2502000 0.0000000 0.0000000 0.0000000 0.2502000 0.2502000 0.2502000 0.0000000 0.0000000 0.0004000 0.2502000 0.2502000 0.2498000 0.0004000 0.0000000 0.0000000 0.2498000 0.2502000 0.2502000 0.0000000 0.0004000 0.0000000 0.2502000 0.2498000 0.2502000 0.0000000 0.0000000 0.0004000 0.2502000 0.2502000 0.2498000 0.0000000 0.0000000 0.0000000 0.2502000 0.2502000 0.2502000 0.0000000 0.0000000 0.0004000 0.2502000 0.2502000 0.2498000 0.0000000 0.0004000 0.0000000 0.2502000 0.2498000 0.2502000 0.0004000 0.0000000 0.0000000 0.2498000 0.2502000 0.2502000 0.0000000 0.0000000 0.0000000 0.2502000 0.2502000 0.2502000 0.0000000 0.0000000 0.0004000 0.2502000 0.2502000 0.2498000 0.0000000 0.0004000 0.0000000 0.2502000 0.2498000 0.2502000 0.0000000 0.0000000 0.0000000 0.2502000 0.2502000 0.2502000 0.0004000 0.0000000 0.0000000 0.2498000 0.2502000 0.2502000 0.0000000 0.0000000 0.0000000 0.2502000 0.2502000 0.2502000 0.0000000 0.0004000 0.0000000 0.2502000 0.2498000 0.2502000 0.0000000 0.0000000 0.0004000 0.2502000 0.2502000 0.2498000 0.0004000 0.0000000 0.0000000 0.2498000 0.2502000 0.2502000 tnons31 0.0000000 0.0000000 0.0000000 0.2504000 0.2504000 0.2504000 0.0000000 0.0008000 0.0000000 0.2504000 0.2496000 0.2504000 0.0008000 0.0000000 0.0000000 0.2496000 0.2504000 0.2504000 0.0000000 0.0000000 0.0008000 0.2504000 0.2504000 0.2496000 0.0008000 0.0000000 0.0000000 0.2496000 0.2504000 0.2504000 0.0000000 0.0008000 0.0000000 0.2504000 0.2496000 0.2504000 0.0000000 0.0000000 0.0000000 0.2504000 0.2504000 0.2504000 0.0000000 0.0000000 0.0008000 0.2504000 0.2504000 0.2496000 0.0008000 0.0000000 0.0000000 0.2496000 0.2504000 0.2504000 0.0000000 0.0008000 0.0000000 0.2504000 0.2496000 0.2504000 0.0000000 0.0000000 0.0008000 0.2504000 0.2504000 0.2496000 0.0000000 0.0000000 0.0000000 0.2504000 0.2504000 0.2504000 0.0000000 0.0000000 0.0008000 0.2504000 0.2504000 0.2496000 0.0000000 0.0008000 0.0000000 0.2504000 0.2496000 0.2504000 0.0008000 0.0000000 0.0000000 0.2496000 0.2504000 0.2504000 0.0000000 0.0000000 0.0000000 0.2504000 0.2504000 0.2504000 0.0000000 0.0000000 0.0008000 0.2504000 0.2504000 0.2496000 0.0000000 0.0008000 0.0000000 0.2504000 0.2496000 0.2504000 0.0000000 0.0000000 0.0000000 0.2504000 0.2504000 0.2504000 0.0008000 0.0000000 0.0000000 0.2496000 0.2504000 0.2504000 0.0000000 0.0000000 0.0000000 0.2504000 0.2504000 0.2504000 0.0000000 0.0008000 0.0000000 0.2504000 0.2496000 0.2504000 0.0000000 0.0000000 0.0008000 0.2504000 0.2504000 0.2496000 0.0008000 0.0000000 0.0000000 0.2496000 0.2504000 0.2504000 tnons32 0.0000000 0.0000000 0.0000000 0.2504000 0.2504000 0.2504000 0.0000000 0.0008000 0.0000000 0.2504000 0.2496000 0.2504000 0.0008000 0.0000000 0.0000000 0.2496000 0.2504000 0.2504000 0.0000000 0.0000000 0.0008000 0.2504000 0.2504000 0.2496000 0.0008000 0.0000000 0.0000000 0.2496000 0.2504000 0.2504000 0.0000000 0.0008000 0.0000000 0.2504000 0.2496000 0.2504000 0.0000000 0.0000000 0.0000000 0.2504000 0.2504000 0.2504000 0.0000000 0.0000000 0.0008000 0.2504000 0.2504000 0.2496000 0.0008000 0.0000000 0.0000000 0.2496000 0.2504000 0.2504000 0.0000000 0.0008000 0.0000000 0.2504000 0.2496000 0.2504000 0.0000000 0.0000000 0.0008000 0.2504000 0.2504000 0.2496000 0.0000000 0.0000000 0.0000000 0.2504000 0.2504000 0.2504000 0.0000000 0.0000000 0.0008000 0.2504000 0.2504000 0.2496000 0.0000000 0.0008000 0.0000000 0.2504000 0.2496000 0.2504000 0.0008000 0.0000000 0.0000000 0.2496000 0.2504000 0.2504000 0.0000000 0.0000000 0.0000000 0.2504000 0.2504000 0.2504000 0.0000000 0.0000000 0.0008000 0.2504000 0.2504000 0.2496000 0.0000000 0.0008000 0.0000000 0.2504000 0.2496000 0.2504000 0.0000000 0.0000000 0.0000000 0.2504000 0.2504000 0.2504000 0.0008000 0.0000000 0.0000000 0.2496000 0.2504000 0.2504000 0.0000000 0.0000000 0.0000000 0.2504000 0.2504000 0.2504000 0.0000000 0.0008000 0.0000000 0.2504000 0.2496000 0.2504000 0.0000000 0.0000000 0.0008000 0.2504000 0.2504000 0.2496000 0.0008000 0.0000000 0.0000000 0.2496000 0.2504000 0.2504000 tnons41 0.0000000 0.0000000 0.0000000 0.2506000 0.2506000 0.2506000 0.0000000 0.0012000 0.0000000 0.2506000 0.2494000 0.2506000 0.0012000 -0.0000000 0.0000000 0.2494000 0.2506000 0.2506000 0.0000000 -0.0000000 0.0012000 0.2506000 0.2506000 0.2494000 0.0012000 0.0000000 0.0000000 0.2494000 0.2506000 0.2506000 0.0000000 0.0012000 0.0000000 0.2506000 0.2494000 0.2506000 0.0000000 -0.0000000 0.0000000 0.2506000 0.2506000 0.2506000 0.0000000 -0.0000000 0.0012000 0.2506000 0.2506000 0.2494000 0.0012000 0.0000000 0.0000000 0.2494000 0.2506000 0.2506000 0.0000000 0.0012000 0.0000000 0.2506000 0.2494000 0.2506000 0.0000000 -0.0000000 0.0012000 0.2506000 0.2506000 0.2494000 0.0000000 -0.0000000 0.0000000 0.2506000 0.2506000 0.2506000 0.0000000 0.0000000 0.0012000 0.2506000 0.2506000 0.2494000 0.0000000 0.0012000 0.0000000 0.2506000 0.2494000 0.2506000 0.0012000 -0.0000000 0.0000000 0.2494000 0.2506000 0.2506000 0.0000000 -0.0000000 0.0000000 0.2506000 0.2506000 0.2506000 0.0000000 0.0000000 0.0012000 0.2506000 0.2506000 0.2494000 0.0000000 0.0012000 0.0000000 0.2506000 0.2494000 0.2506000 0.0000000 -0.0000000 0.0000000 0.2506000 0.2506000 0.2506000 0.0012000 -0.0000000 0.0000000 0.2494000 0.2506000 0.2506000 0.0000000 0.0000000 0.0000000 0.2506000 0.2506000 0.2506000 0.0000000 0.0012000 0.0000000 0.2506000 0.2494000 0.2506000 0.0000000 -0.0000000 0.0012000 0.2506000 0.2506000 0.2494000 0.0012000 -0.0000000 0.0000000 0.2494000 0.2506000 0.2506000 tnons42 0.0000000 0.0000000 0.0000000 0.2506000 0.2506000 0.2506000 0.0000000 0.0012000 0.0000000 0.2506000 0.2494000 0.2506000 0.0012000 -0.0000000 0.0000000 0.2494000 0.2506000 0.2506000 0.0000000 -0.0000000 0.0012000 0.2506000 0.2506000 0.2494000 0.0012000 0.0000000 0.0000000 0.2494000 0.2506000 0.2506000 0.0000000 0.0012000 0.0000000 0.2506000 0.2494000 0.2506000 0.0000000 -0.0000000 0.0000000 0.2506000 0.2506000 0.2506000 0.0000000 -0.0000000 0.0012000 0.2506000 0.2506000 0.2494000 0.0012000 0.0000000 0.0000000 0.2494000 0.2506000 0.2506000 0.0000000 0.0012000 0.0000000 0.2506000 0.2494000 0.2506000 0.0000000 -0.0000000 0.0012000 0.2506000 0.2506000 0.2494000 0.0000000 -0.0000000 0.0000000 0.2506000 0.2506000 0.2506000 0.0000000 0.0000000 0.0012000 0.2506000 0.2506000 0.2494000 0.0000000 0.0012000 0.0000000 0.2506000 0.2494000 0.2506000 0.0012000 -0.0000000 0.0000000 0.2494000 0.2506000 0.2506000 0.0000000 -0.0000000 0.0000000 0.2506000 0.2506000 0.2506000 0.0000000 0.0000000 0.0012000 0.2506000 0.2506000 0.2494000 0.0000000 0.0012000 0.0000000 0.2506000 0.2494000 0.2506000 0.0000000 -0.0000000 0.0000000 0.2506000 0.2506000 0.2506000 0.0012000 -0.0000000 0.0000000 0.2494000 0.2506000 0.2506000 0.0000000 0.0000000 0.0000000 0.2506000 0.2506000 0.2506000 0.0000000 0.0012000 0.0000000 0.2506000 0.2494000 0.2506000 0.0000000 -0.0000000 0.0012000 0.2506000 0.2506000 0.2494000 0.0012000 -0.0000000 0.0000000 0.2494000 0.2506000 0.2506000 tnons51 0.0000000 0.0000000 0.0000000 0.2508000 0.2508000 0.2508000 0.0000000 0.0016000 0.0000000 0.2508000 0.2492000 0.2508000 0.0016000 0.0000000 0.0000000 0.2492000 0.2508000 0.2508000 0.0000000 0.0000000 0.0016000 0.2508000 0.2508000 0.2492000 0.0016000 0.0000000 0.0000000 0.2492000 0.2508000 0.2508000 0.0000000 0.0016000 0.0000000 0.2508000 0.2492000 0.2508000 0.0000000 0.0000000 0.0000000 0.2508000 0.2508000 0.2508000 0.0000000 0.0000000 0.0016000 0.2508000 0.2508000 0.2492000 0.0016000 0.0000000 0.0000000 0.2492000 0.2508000 0.2508000 0.0000000 0.0016000 0.0000000 0.2508000 0.2492000 0.2508000 0.0000000 0.0000000 0.0016000 0.2508000 0.2508000 0.2492000 0.0000000 0.0000000 0.0000000 0.2508000 0.2508000 0.2508000 0.0000000 0.0000000 0.0016000 0.2508000 0.2508000 0.2492000 0.0000000 0.0016000 0.0000000 0.2508000 0.2492000 0.2508000 0.0016000 0.0000000 0.0000000 0.2492000 0.2508000 0.2508000 0.0000000 0.0000000 0.0000000 0.2508000 0.2508000 0.2508000 0.0000000 0.0000000 0.0016000 0.2508000 0.2508000 0.2492000 0.0000000 0.0016000 0.0000000 0.2508000 0.2492000 0.2508000 0.0000000 0.0000000 0.0000000 0.2508000 0.2508000 0.2508000 0.0016000 0.0000000 0.0000000 0.2492000 0.2508000 0.2508000 0.0000000 0.0000000 0.0000000 0.2508000 0.2508000 0.2508000 0.0000000 0.0016000 0.0000000 0.2508000 0.2492000 0.2508000 0.0000000 0.0000000 0.0016000 0.2508000 0.2508000 0.2492000 0.0016000 0.0000000 0.0000000 0.2492000 0.2508000 0.2508000 tnons52 0.0000000 0.0000000 0.0000000 0.2508000 0.2508000 0.2508000 0.0000000 0.0016000 0.0000000 0.2508000 0.2492000 0.2508000 0.0016000 0.0000000 0.0000000 0.2492000 0.2508000 0.2508000 0.0000000 0.0000000 0.0016000 0.2508000 0.2508000 0.2492000 0.0016000 0.0000000 0.0000000 0.2492000 0.2508000 0.2508000 0.0000000 0.0016000 0.0000000 0.2508000 0.2492000 0.2508000 0.0000000 0.0000000 0.0000000 0.2508000 0.2508000 0.2508000 0.0000000 0.0000000 0.0016000 0.2508000 0.2508000 0.2492000 0.0016000 0.0000000 0.0000000 0.2492000 0.2508000 0.2508000 0.0000000 0.0016000 0.0000000 0.2508000 0.2492000 0.2508000 0.0000000 0.0000000 0.0016000 0.2508000 0.2508000 0.2492000 0.0000000 0.0000000 0.0000000 0.2508000 0.2508000 0.2508000 0.0000000 0.0000000 0.0016000 0.2508000 0.2508000 0.2492000 0.0000000 0.0016000 0.0000000 0.2508000 0.2492000 0.2508000 0.0016000 0.0000000 0.0000000 0.2492000 0.2508000 0.2508000 0.0000000 0.0000000 0.0000000 0.2508000 0.2508000 0.2508000 0.0000000 0.0000000 0.0016000 0.2508000 0.2508000 0.2492000 0.0000000 0.0016000 0.0000000 0.2508000 0.2492000 0.2508000 0.0000000 0.0000000 0.0000000 0.2508000 0.2508000 0.2508000 0.0016000 0.0000000 0.0000000 0.2492000 0.2508000 0.2508000 0.0000000 0.0000000 0.0000000 0.2508000 0.2508000 0.2508000 0.0000000 0.0016000 0.0000000 0.2508000 0.2492000 0.2508000 0.0000000 0.0000000 0.0016000 0.2508000 0.2508000 0.2492000 0.0016000 0.0000000 0.0000000 0.2492000 0.2508000 0.2508000 tnons61 0.0000000 0.0000000 0.0000000 0.2510000 0.2510000 0.2510000 0.0000000 0.0020000 0.0000000 0.2510000 0.2490000 0.2510000 0.0020000 0.0000000 0.0000000 0.2490000 0.2510000 0.2510000 0.0000000 0.0000000 0.0020000 0.2510000 0.2510000 0.2490000 0.0020000 0.0000000 0.0000000 0.2490000 0.2510000 0.2510000 0.0000000 0.0020000 0.0000000 0.2510000 0.2490000 0.2510000 0.0000000 0.0000000 0.0000000 0.2510000 0.2510000 0.2510000 0.0000000 0.0000000 0.0020000 0.2510000 0.2510000 0.2490000 0.0020000 0.0000000 0.0000000 0.2490000 0.2510000 0.2510000 0.0000000 0.0020000 0.0000000 0.2510000 0.2490000 0.2510000 0.0000000 0.0000000 0.0020000 0.2510000 0.2510000 0.2490000 0.0000000 0.0000000 0.0000000 0.2510000 0.2510000 0.2510000 0.0000000 0.0000000 0.0020000 0.2510000 0.2510000 0.2490000 0.0000000 0.0020000 0.0000000 0.2510000 0.2490000 0.2510000 0.0020000 0.0000000 0.0000000 0.2490000 0.2510000 0.2510000 0.0000000 0.0000000 0.0000000 0.2510000 0.2510000 0.2510000 0.0000000 0.0000000 0.0020000 0.2510000 0.2510000 0.2490000 0.0000000 0.0020000 0.0000000 0.2510000 0.2490000 0.2510000 0.0000000 0.0000000 0.0000000 0.2510000 0.2510000 0.2510000 0.0020000 0.0000000 0.0000000 0.2490000 0.2510000 0.2510000 0.0000000 0.0000000 0.0000000 0.2510000 0.2510000 0.2510000 0.0000000 0.0020000 0.0000000 0.2510000 0.2490000 0.2510000 0.0000000 0.0000000 0.0020000 0.2510000 0.2510000 0.2490000 0.0020000 0.0000000 0.0000000 0.2490000 0.2510000 0.2510000 tnons62 0.0000000 0.0000000 0.0000000 0.2510000 0.2510000 0.2510000 0.0000000 0.0020000 0.0000000 0.2510000 0.2490000 0.2510000 0.0020000 0.0000000 0.0000000 0.2490000 0.2510000 0.2510000 0.0000000 0.0000000 0.0020000 0.2510000 0.2510000 0.2490000 0.0020000 0.0000000 0.0000000 0.2490000 0.2510000 0.2510000 0.0000000 0.0020000 0.0000000 0.2510000 0.2490000 0.2510000 0.0000000 0.0000000 0.0000000 0.2510000 0.2510000 0.2510000 0.0000000 0.0000000 0.0020000 0.2510000 0.2510000 0.2490000 0.0020000 0.0000000 0.0000000 0.2490000 0.2510000 0.2510000 0.0000000 0.0020000 0.0000000 0.2510000 0.2490000 0.2510000 0.0000000 0.0000000 0.0020000 0.2510000 0.2510000 0.2490000 0.0000000 0.0000000 0.0000000 0.2510000 0.2510000 0.2510000 0.0000000 0.0000000 0.0020000 0.2510000 0.2510000 0.2490000 0.0000000 0.0020000 0.0000000 0.2510000 0.2490000 0.2510000 0.0020000 0.0000000 0.0000000 0.2490000 0.2510000 0.2510000 0.0000000 0.0000000 0.0000000 0.2510000 0.2510000 0.2510000 0.0000000 0.0000000 0.0020000 0.2510000 0.2510000 0.2490000 0.0000000 0.0020000 0.0000000 0.2510000 0.2490000 0.2510000 0.0000000 0.0000000 0.0000000 0.2510000 0.2510000 0.2510000 0.0020000 0.0000000 0.0000000 0.2490000 0.2510000 0.2510000 0.0000000 0.0000000 0.0000000 0.2510000 0.2510000 0.2510000 0.0000000 0.0020000 0.0000000 0.2510000 0.2490000 0.2510000 0.0000000 0.0000000 0.0020000 0.2510000 0.2510000 0.2490000 0.0020000 0.0000000 0.0000000 0.2490000 0.2510000 0.2510000 tnons71 0.0000000 0.0000000 0.0000000 0.2512000 0.2512000 0.2512000 0.0000000 0.0024000 0.0000000 0.2512000 0.2488000 0.2512000 0.0024000 -0.0000000 0.0000000 0.2488000 0.2512000 0.2512000 0.0000000 -0.0000000 0.0024000 0.2512000 0.2512000 0.2488000 0.0024000 0.0000000 0.0000000 0.2488000 0.2512000 0.2512000 0.0000000 0.0024000 0.0000000 0.2512000 0.2488000 0.2512000 0.0000000 -0.0000000 0.0000000 0.2512000 0.2512000 0.2512000 0.0000000 -0.0000000 0.0024000 0.2512000 0.2512000 0.2488000 0.0024000 0.0000000 0.0000000 0.2488000 0.2512000 0.2512000 0.0000000 0.0024000 0.0000000 0.2512000 0.2488000 0.2512000 0.0000000 -0.0000000 0.0024000 0.2512000 0.2512000 0.2488000 0.0000000 -0.0000000 0.0000000 0.2512000 0.2512000 0.2512000 0.0000000 0.0000000 0.0024000 0.2512000 0.2512000 0.2488000 0.0000000 0.0024000 0.0000000 0.2512000 0.2488000 0.2512000 0.0024000 -0.0000000 0.0000000 0.2488000 0.2512000 0.2512000 0.0000000 -0.0000000 0.0000000 0.2512000 0.2512000 0.2512000 0.0000000 0.0000000 0.0024000 0.2512000 0.2512000 0.2488000 0.0000000 0.0024000 0.0000000 0.2512000 0.2488000 0.2512000 0.0000000 -0.0000000 0.0000000 0.2512000 0.2512000 0.2512000 0.0024000 -0.0000000 0.0000000 0.2488000 0.2512000 0.2512000 0.0000000 0.0000000 0.0000000 0.2512000 0.2512000 0.2512000 0.0000000 0.0024000 0.0000000 0.2512000 0.2488000 0.2512000 0.0000000 -0.0000000 0.0024000 0.2512000 0.2512000 0.2488000 0.0024000 -0.0000000 0.0000000 0.2488000 0.2512000 0.2512000 tnons72 0.0000000 0.0000000 0.0000000 0.2512000 0.2512000 0.2512000 0.0000000 0.0024000 0.0000000 0.2512000 0.2488000 0.2512000 0.0024000 -0.0000000 0.0000000 0.2488000 0.2512000 0.2512000 0.0000000 -0.0000000 0.0024000 0.2512000 0.2512000 0.2488000 0.0024000 0.0000000 0.0000000 0.2488000 0.2512000 0.2512000 0.0000000 0.0024000 0.0000000 0.2512000 0.2488000 0.2512000 0.0000000 -0.0000000 0.0000000 0.2512000 0.2512000 0.2512000 0.0000000 -0.0000000 0.0024000 0.2512000 0.2512000 0.2488000 0.0024000 0.0000000 0.0000000 0.2488000 0.2512000 0.2512000 0.0000000 0.0024000 0.0000000 0.2512000 0.2488000 0.2512000 0.0000000 -0.0000000 0.0024000 0.2512000 0.2512000 0.2488000 0.0000000 -0.0000000 0.0000000 0.2512000 0.2512000 0.2512000 0.0000000 0.0000000 0.0024000 0.2512000 0.2512000 0.2488000 0.0000000 0.0024000 0.0000000 0.2512000 0.2488000 0.2512000 0.0024000 -0.0000000 0.0000000 0.2488000 0.2512000 0.2512000 0.0000000 -0.0000000 0.0000000 0.2512000 0.2512000 0.2512000 0.0000000 0.0000000 0.0024000 0.2512000 0.2512000 0.2488000 0.0000000 0.0024000 0.0000000 0.2512000 0.2488000 0.2512000 0.0000000 -0.0000000 0.0000000 0.2512000 0.2512000 0.2512000 0.0024000 -0.0000000 0.0000000 0.2488000 0.2512000 0.2512000 0.0000000 0.0000000 0.0000000 0.2512000 0.2512000 0.2512000 0.0000000 0.0024000 0.0000000 0.2512000 0.2488000 0.2512000 0.0000000 -0.0000000 0.0024000 0.2512000 0.2512000 0.2488000 0.0024000 -0.0000000 0.0000000 0.2488000 0.2512000 0.2512000 tnons81 0.0000000 0.0000000 0.0000000 0.2514000 0.2514000 0.2514000 0.0000000 0.0028000 0.0000000 0.2514000 0.2486000 0.2514000 0.0028000 -0.0000000 0.0000000 0.2486000 0.2514000 0.2514000 0.0000000 -0.0000000 0.0028000 0.2514000 0.2514000 0.2486000 0.0028000 0.0000000 0.0000000 0.2486000 0.2514000 0.2514000 0.0000000 0.0028000 0.0000000 0.2514000 0.2486000 0.2514000 0.0000000 -0.0000000 0.0000000 0.2514000 0.2514000 0.2514000 0.0000000 -0.0000000 0.0028000 0.2514000 0.2514000 0.2486000 0.0028000 0.0000000 0.0000000 0.2486000 0.2514000 0.2514000 0.0000000 0.0028000 0.0000000 0.2514000 0.2486000 0.2514000 0.0000000 -0.0000000 0.0028000 0.2514000 0.2514000 0.2486000 0.0000000 -0.0000000 0.0000000 0.2514000 0.2514000 0.2514000 0.0000000 0.0000000 0.0028000 0.2514000 0.2514000 0.2486000 0.0000000 0.0028000 0.0000000 0.2514000 0.2486000 0.2514000 0.0028000 -0.0000000 0.0000000 0.2486000 0.2514000 0.2514000 0.0000000 -0.0000000 0.0000000 0.2514000 0.2514000 0.2514000 0.0000000 0.0000000 0.0028000 0.2514000 0.2514000 0.2486000 0.0000000 0.0028000 0.0000000 0.2514000 0.2486000 0.2514000 0.0000000 -0.0000000 0.0000000 0.2514000 0.2514000 0.2514000 0.0028000 -0.0000000 0.0000000 0.2486000 0.2514000 0.2514000 0.0000000 0.0000000 0.0000000 0.2514000 0.2514000 0.2514000 0.0000000 0.0028000 0.0000000 0.2514000 0.2486000 0.2514000 0.0000000 -0.0000000 0.0028000 0.2514000 0.2514000 0.2486000 0.0028000 -0.0000000 0.0000000 0.2486000 0.2514000 0.2514000 tnons82 0.0000000 0.0000000 0.0000000 0.2514000 0.2514000 0.2514000 0.0000000 0.0028000 0.0000000 0.2514000 0.2486000 0.2514000 0.0028000 -0.0000000 0.0000000 0.2486000 0.2514000 0.2514000 0.0000000 -0.0000000 0.0028000 0.2514000 0.2514000 0.2486000 0.0028000 0.0000000 0.0000000 0.2486000 0.2514000 0.2514000 0.0000000 0.0028000 0.0000000 0.2514000 0.2486000 0.2514000 0.0000000 -0.0000000 0.0000000 0.2514000 0.2514000 0.2514000 0.0000000 -0.0000000 0.0028000 0.2514000 0.2514000 0.2486000 0.0028000 0.0000000 0.0000000 0.2486000 0.2514000 0.2514000 0.0000000 0.0028000 0.0000000 0.2514000 0.2486000 0.2514000 0.0000000 -0.0000000 0.0028000 0.2514000 0.2514000 0.2486000 0.0000000 -0.0000000 0.0000000 0.2514000 0.2514000 0.2514000 0.0000000 0.0000000 0.0028000 0.2514000 0.2514000 0.2486000 0.0000000 0.0028000 0.0000000 0.2514000 0.2486000 0.2514000 0.0028000 -0.0000000 0.0000000 0.2486000 0.2514000 0.2514000 0.0000000 -0.0000000 0.0000000 0.2514000 0.2514000 0.2514000 0.0000000 0.0000000 0.0028000 0.2514000 0.2514000 0.2486000 0.0000000 0.0028000 0.0000000 0.2514000 0.2486000 0.2514000 0.0000000 -0.0000000 0.0000000 0.2514000 0.2514000 0.2514000 0.0028000 -0.0000000 0.0000000 0.2486000 0.2514000 0.2514000 0.0000000 0.0000000 0.0000000 0.2514000 0.2514000 0.2514000 0.0000000 0.0028000 0.0000000 0.2514000 0.2486000 0.2514000 0.0000000 -0.0000000 0.0028000 0.2514000 0.2514000 0.2486000 0.0028000 -0.0000000 0.0000000 0.2486000 0.2514000 0.2514000 tnons91 0.0000000 0.0000000 0.0000000 0.2516000 0.2516000 0.2516000 0.0000000 0.0032000 0.0000000 0.2516000 0.2484000 0.2516000 0.0032000 0.0000000 0.0000000 0.2484000 0.2516000 0.2516000 0.0000000 0.0000000 0.0032000 0.2516000 0.2516000 0.2484000 0.0032000 0.0000000 0.0000000 0.2484000 0.2516000 0.2516000 0.0000000 0.0032000 0.0000000 0.2516000 0.2484000 0.2516000 0.0000000 0.0000000 0.0000000 0.2516000 0.2516000 0.2516000 0.0000000 0.0000000 0.0032000 0.2516000 0.2516000 0.2484000 0.0032000 0.0000000 0.0000000 0.2484000 0.2516000 0.2516000 0.0000000 0.0032000 0.0000000 0.2516000 0.2484000 0.2516000 0.0000000 0.0000000 0.0032000 0.2516000 0.2516000 0.2484000 0.0000000 0.0000000 0.0000000 0.2516000 0.2516000 0.2516000 0.0000000 0.0000000 0.0032000 0.2516000 0.2516000 0.2484000 0.0000000 0.0032000 0.0000000 0.2516000 0.2484000 0.2516000 0.0032000 0.0000000 0.0000000 0.2484000 0.2516000 0.2516000 0.0000000 0.0000000 0.0000000 0.2516000 0.2516000 0.2516000 0.0000000 0.0000000 0.0032000 0.2516000 0.2516000 0.2484000 0.0000000 0.0032000 0.0000000 0.2516000 0.2484000 0.2516000 0.0000000 0.0000000 0.0000000 0.2516000 0.2516000 0.2516000 0.0032000 0.0000000 0.0000000 0.2484000 0.2516000 0.2516000 0.0000000 0.0000000 0.0000000 0.2516000 0.2516000 0.2516000 0.0000000 0.0032000 0.0000000 0.2516000 0.2484000 0.2516000 0.0000000 0.0000000 0.0032000 0.2516000 0.2516000 0.2484000 0.0032000 0.0000000 0.0000000 0.2484000 0.2516000 0.2516000 tnons92 0.0000000 0.0000000 0.0000000 0.2516000 0.2516000 0.2516000 0.0000000 0.0032000 0.0000000 0.2516000 0.2484000 0.2516000 0.0032000 0.0000000 0.0000000 0.2484000 0.2516000 0.2516000 0.0000000 0.0000000 0.0032000 0.2516000 0.2516000 0.2484000 0.0032000 0.0000000 0.0000000 0.2484000 0.2516000 0.2516000 0.0000000 0.0032000 0.0000000 0.2516000 0.2484000 0.2516000 0.0000000 0.0000000 0.0000000 0.2516000 0.2516000 0.2516000 0.0000000 0.0000000 0.0032000 0.2516000 0.2516000 0.2484000 0.0032000 0.0000000 0.0000000 0.2484000 0.2516000 0.2516000 0.0000000 0.0032000 0.0000000 0.2516000 0.2484000 0.2516000 0.0000000 0.0000000 0.0032000 0.2516000 0.2516000 0.2484000 0.0000000 0.0000000 0.0000000 0.2516000 0.2516000 0.2516000 0.0000000 0.0000000 0.0032000 0.2516000 0.2516000 0.2484000 0.0000000 0.0032000 0.0000000 0.2516000 0.2484000 0.2516000 0.0032000 0.0000000 0.0000000 0.2484000 0.2516000 0.2516000 0.0000000 0.0000000 0.0000000 0.2516000 0.2516000 0.2516000 0.0000000 0.0000000 0.0032000 0.2516000 0.2516000 0.2484000 0.0000000 0.0032000 0.0000000 0.2516000 0.2484000 0.2516000 0.0000000 0.0000000 0.0000000 0.2516000 0.2516000 0.2516000 0.0032000 0.0000000 0.0000000 0.2484000 0.2516000 0.2516000 0.0000000 0.0000000 0.0000000 0.2516000 0.2516000 0.2516000 0.0000000 0.0032000 0.0000000 0.2516000 0.2484000 0.2516000 0.0000000 0.0000000 0.0032000 0.2516000 0.2516000 0.2484000 0.0032000 0.0000000 0.0000000 0.2484000 0.2516000 0.2516000 tnons101 0.0000000 0.0000000 0.0000000 0.2518000 0.2518000 0.2518000 0.0000000 0.0036000 0.0000000 0.2518000 0.2482000 0.2518000 0.0036000 0.0000000 0.0000000 0.2482000 0.2518000 0.2518000 0.0000000 0.0000000 0.0036000 0.2518000 0.2518000 0.2482000 0.0036000 0.0000000 0.0000000 0.2482000 0.2518000 0.2518000 0.0000000 0.0036000 0.0000000 0.2518000 0.2482000 0.2518000 0.0000000 0.0000000 0.0000000 0.2518000 0.2518000 0.2518000 0.0000000 0.0000000 0.0036000 0.2518000 0.2518000 0.2482000 0.0036000 0.0000000 0.0000000 0.2482000 0.2518000 0.2518000 0.0000000 0.0036000 0.0000000 0.2518000 0.2482000 0.2518000 0.0000000 0.0000000 0.0036000 0.2518000 0.2518000 0.2482000 0.0000000 0.0000000 0.0000000 0.2518000 0.2518000 0.2518000 0.0000000 0.0000000 0.0036000 0.2518000 0.2518000 0.2482000 0.0000000 0.0036000 0.0000000 0.2518000 0.2482000 0.2518000 0.0036000 0.0000000 0.0000000 0.2482000 0.2518000 0.2518000 0.0000000 0.0000000 0.0000000 0.2518000 0.2518000 0.2518000 0.0000000 0.0000000 0.0036000 0.2518000 0.2518000 0.2482000 0.0000000 0.0036000 0.0000000 0.2518000 0.2482000 0.2518000 0.0000000 0.0000000 0.0000000 0.2518000 0.2518000 0.2518000 0.0036000 0.0000000 0.0000000 0.2482000 0.2518000 0.2518000 0.0000000 0.0000000 0.0000000 0.2518000 0.2518000 0.2518000 0.0000000 0.0036000 0.0000000 0.2518000 0.2482000 0.2518000 0.0000000 0.0000000 0.0036000 0.2518000 0.2518000 0.2482000 0.0036000 0.0000000 0.0000000 0.2482000 0.2518000 0.2518000 tnons102 0.0000000 0.0000000 0.0000000 0.2518000 0.2518000 0.2518000 0.0000000 0.0036000 0.0000000 0.2518000 0.2482000 0.2518000 0.0036000 0.0000000 0.0000000 0.2482000 0.2518000 0.2518000 0.0000000 0.0000000 0.0036000 0.2518000 0.2518000 0.2482000 0.0036000 0.0000000 0.0000000 0.2482000 0.2518000 0.2518000 0.0000000 0.0036000 0.0000000 0.2518000 0.2482000 0.2518000 0.0000000 0.0000000 0.0000000 0.2518000 0.2518000 0.2518000 0.0000000 0.0000000 0.0036000 0.2518000 0.2518000 0.2482000 0.0036000 0.0000000 0.0000000 0.2482000 0.2518000 0.2518000 0.0000000 0.0036000 0.0000000 0.2518000 0.2482000 0.2518000 0.0000000 0.0000000 0.0036000 0.2518000 0.2518000 0.2482000 0.0000000 0.0000000 0.0000000 0.2518000 0.2518000 0.2518000 0.0000000 0.0000000 0.0036000 0.2518000 0.2518000 0.2482000 0.0000000 0.0036000 0.0000000 0.2518000 0.2482000 0.2518000 0.0036000 0.0000000 0.0000000 0.2482000 0.2518000 0.2518000 0.0000000 0.0000000 0.0000000 0.2518000 0.2518000 0.2518000 0.0000000 0.0000000 0.0036000 0.2518000 0.2518000 0.2482000 0.0000000 0.0036000 0.0000000 0.2518000 0.2482000 0.2518000 0.0000000 0.0000000 0.0000000 0.2518000 0.2518000 0.2518000 0.0036000 0.0000000 0.0000000 0.2482000 0.2518000 0.2518000 0.0000000 0.0000000 0.0000000 0.2518000 0.2518000 0.2518000 0.0000000 0.0036000 0.0000000 0.2518000 0.2482000 0.2518000 0.0000000 0.0000000 0.0036000 0.2518000 0.2518000 0.2482000 0.0036000 0.0000000 0.0000000 0.2482000 0.2518000 0.2518000 tnons111 0.0000000 0.0000000 0.0000000 0.2520000 0.2520000 0.2520000 0.0000000 0.0040000 0.0000000 0.2520000 0.2480000 0.2520000 0.0040000 0.0000000 0.0000000 0.2480000 0.2520000 0.2520000 0.0000000 0.0000000 0.0040000 0.2520000 0.2520000 0.2480000 0.0040000 0.0000000 0.0000000 0.2480000 0.2520000 0.2520000 0.0000000 0.0040000 0.0000000 0.2520000 0.2480000 0.2520000 0.0000000 0.0000000 0.0000000 0.2520000 0.2520000 0.2520000 0.0000000 0.0000000 0.0040000 0.2520000 0.2520000 0.2480000 0.0040000 0.0000000 0.0000000 0.2480000 0.2520000 0.2520000 0.0000000 0.0040000 0.0000000 0.2520000 0.2480000 0.2520000 0.0000000 0.0000000 0.0040000 0.2520000 0.2520000 0.2480000 0.0000000 0.0000000 0.0000000 0.2520000 0.2520000 0.2520000 0.0000000 0.0000000 0.0040000 0.2520000 0.2520000 0.2480000 0.0000000 0.0040000 0.0000000 0.2520000 0.2480000 0.2520000 0.0040000 0.0000000 0.0000000 0.2480000 0.2520000 0.2520000 0.0000000 0.0000000 0.0000000 0.2520000 0.2520000 0.2520000 0.0000000 0.0000000 0.0040000 0.2520000 0.2520000 0.2480000 0.0000000 0.0040000 0.0000000 0.2520000 0.2480000 0.2520000 0.0000000 0.0000000 0.0000000 0.2520000 0.2520000 0.2520000 0.0040000 0.0000000 0.0000000 0.2480000 0.2520000 0.2520000 0.0000000 0.0000000 0.0000000 0.2520000 0.2520000 0.2520000 0.0000000 0.0040000 0.0000000 0.2520000 0.2480000 0.2520000 0.0000000 0.0000000 0.0040000 0.2520000 0.2520000 0.2480000 0.0040000 0.0000000 0.0000000 0.2480000 0.2520000 0.2520000 tnons112 0.0000000 0.0000000 0.0000000 0.2520000 0.2520000 0.2520000 0.0000000 0.0040000 0.0000000 0.2520000 0.2480000 0.2520000 0.0040000 0.0000000 0.0000000 0.2480000 0.2520000 0.2520000 0.0000000 0.0000000 0.0040000 0.2520000 0.2520000 0.2480000 0.0040000 0.0000000 0.0000000 0.2480000 0.2520000 0.2520000 0.0000000 0.0040000 0.0000000 0.2520000 0.2480000 0.2520000 0.0000000 0.0000000 0.0000000 0.2520000 0.2520000 0.2520000 0.0000000 0.0000000 0.0040000 0.2520000 0.2520000 0.2480000 0.0040000 0.0000000 0.0000000 0.2480000 0.2520000 0.2520000 0.0000000 0.0040000 0.0000000 0.2520000 0.2480000 0.2520000 0.0000000 0.0000000 0.0040000 0.2520000 0.2520000 0.2480000 0.0000000 0.0000000 0.0000000 0.2520000 0.2520000 0.2520000 0.0000000 0.0000000 0.0040000 0.2520000 0.2520000 0.2480000 0.0000000 0.0040000 0.0000000 0.2520000 0.2480000 0.2520000 0.0040000 0.0000000 0.0000000 0.2480000 0.2520000 0.2520000 0.0000000 0.0000000 0.0000000 0.2520000 0.2520000 0.2520000 0.0000000 0.0000000 0.0040000 0.2520000 0.2520000 0.2480000 0.0000000 0.0040000 0.0000000 0.2520000 0.2480000 0.2520000 0.0000000 0.0000000 0.0000000 0.2520000 0.2520000 0.2520000 0.0040000 0.0000000 0.0000000 0.2480000 0.2520000 0.2520000 0.0000000 0.0000000 0.0000000 0.2520000 0.2520000 0.2520000 0.0000000 0.0040000 0.0000000 0.2520000 0.2480000 0.2520000 0.0000000 0.0000000 0.0040000 0.2520000 0.2520000 0.2480000 0.0040000 0.0000000 0.0000000 0.2480000 0.2520000 0.2520000 tnons121 0.0000000 0.0000000 0.0000000 0.2522000 0.2522000 0.2522000 0.0000000 0.0044000 0.0000000 0.2522000 0.2478000 0.2522000 0.0044000 0.0000000 0.0000000 0.2478000 0.2522000 0.2522000 0.0000000 0.0000000 0.0044000 0.2522000 0.2522000 0.2478000 0.0044000 0.0000000 0.0000000 0.2478000 0.2522000 0.2522000 0.0000000 0.0044000 0.0000000 0.2522000 0.2478000 0.2522000 0.0000000 0.0000000 0.0000000 0.2522000 0.2522000 0.2522000 0.0000000 0.0000000 0.0044000 0.2522000 0.2522000 0.2478000 0.0044000 0.0000000 0.0000000 0.2478000 0.2522000 0.2522000 0.0000000 0.0044000 0.0000000 0.2522000 0.2478000 0.2522000 0.0000000 0.0000000 0.0044000 0.2522000 0.2522000 0.2478000 0.0000000 0.0000000 0.0000000 0.2522000 0.2522000 0.2522000 0.0000000 0.0000000 0.0044000 0.2522000 0.2522000 0.2478000 0.0000000 0.0044000 0.0000000 0.2522000 0.2478000 0.2522000 0.0044000 0.0000000 0.0000000 0.2478000 0.2522000 0.2522000 0.0000000 0.0000000 0.0000000 0.2522000 0.2522000 0.2522000 0.0000000 0.0000000 0.0044000 0.2522000 0.2522000 0.2478000 0.0000000 0.0044000 0.0000000 0.2522000 0.2478000 0.2522000 0.0000000 0.0000000 0.0000000 0.2522000 0.2522000 0.2522000 0.0044000 0.0000000 0.0000000 0.2478000 0.2522000 0.2522000 0.0000000 0.0000000 0.0000000 0.2522000 0.2522000 0.2522000 0.0000000 0.0044000 0.0000000 0.2522000 0.2478000 0.2522000 0.0000000 0.0000000 0.0044000 0.2522000 0.2522000 0.2478000 0.0044000 0.0000000 0.0000000 0.2478000 0.2522000 0.2522000 tnons122 0.0000000 0.0000000 0.0000000 0.2522000 0.2522000 0.2522000 0.0000000 0.0044000 0.0000000 0.2522000 0.2478000 0.2522000 0.0044000 0.0000000 0.0000000 0.2478000 0.2522000 0.2522000 0.0000000 0.0000000 0.0044000 0.2522000 0.2522000 0.2478000 0.0044000 0.0000000 0.0000000 0.2478000 0.2522000 0.2522000 0.0000000 0.0044000 0.0000000 0.2522000 0.2478000 0.2522000 0.0000000 0.0000000 0.0000000 0.2522000 0.2522000 0.2522000 0.0000000 0.0000000 0.0044000 0.2522000 0.2522000 0.2478000 0.0044000 0.0000000 0.0000000 0.2478000 0.2522000 0.2522000 0.0000000 0.0044000 0.0000000 0.2522000 0.2478000 0.2522000 0.0000000 0.0000000 0.0044000 0.2522000 0.2522000 0.2478000 0.0000000 0.0000000 0.0000000 0.2522000 0.2522000 0.2522000 0.0000000 0.0000000 0.0044000 0.2522000 0.2522000 0.2478000 0.0000000 0.0044000 0.0000000 0.2522000 0.2478000 0.2522000 0.0044000 0.0000000 0.0000000 0.2478000 0.2522000 0.2522000 0.0000000 0.0000000 0.0000000 0.2522000 0.2522000 0.2522000 0.0000000 0.0000000 0.0044000 0.2522000 0.2522000 0.2478000 0.0000000 0.0044000 0.0000000 0.2522000 0.2478000 0.2522000 0.0000000 0.0000000 0.0000000 0.2522000 0.2522000 0.2522000 0.0044000 0.0000000 0.0000000 0.2478000 0.2522000 0.2522000 0.0000000 0.0000000 0.0000000 0.2522000 0.2522000 0.2522000 0.0000000 0.0044000 0.0000000 0.2522000 0.2478000 0.2522000 0.0000000 0.0000000 0.0044000 0.2522000 0.2522000 0.2478000 0.0044000 0.0000000 0.0000000 0.2478000 0.2522000 0.2522000 tnons131 0.0000000 0.0000000 0.0000000 0.2524000 0.2524000 0.2524000 0.0000000 0.0048000 0.0000000 0.2524000 0.2476000 0.2524000 0.0048000 -0.0000000 0.0000000 0.2476000 0.2524000 0.2524000 0.0000000 -0.0000000 0.0048000 0.2524000 0.2524000 0.2476000 0.0048000 0.0000000 0.0000000 0.2476000 0.2524000 0.2524000 0.0000000 0.0048000 0.0000000 0.2524000 0.2476000 0.2524000 0.0000000 -0.0000000 0.0000000 0.2524000 0.2524000 0.2524000 0.0000000 -0.0000000 0.0048000 0.2524000 0.2524000 0.2476000 0.0048000 0.0000000 0.0000000 0.2476000 0.2524000 0.2524000 0.0000000 0.0048000 0.0000000 0.2524000 0.2476000 0.2524000 0.0000000 -0.0000000 0.0048000 0.2524000 0.2524000 0.2476000 0.0000000 -0.0000000 0.0000000 0.2524000 0.2524000 0.2524000 0.0000000 0.0000000 0.0048000 0.2524000 0.2524000 0.2476000 0.0000000 0.0048000 0.0000000 0.2524000 0.2476000 0.2524000 0.0048000 -0.0000000 0.0000000 0.2476000 0.2524000 0.2524000 0.0000000 -0.0000000 0.0000000 0.2524000 0.2524000 0.2524000 0.0000000 0.0000000 0.0048000 0.2524000 0.2524000 0.2476000 0.0000000 0.0048000 0.0000000 0.2524000 0.2476000 0.2524000 0.0000000 -0.0000000 0.0000000 0.2524000 0.2524000 0.2524000 0.0048000 -0.0000000 0.0000000 0.2476000 0.2524000 0.2524000 0.0000000 0.0000000 0.0000000 0.2524000 0.2524000 0.2524000 0.0000000 0.0048000 0.0000000 0.2524000 0.2476000 0.2524000 0.0000000 -0.0000000 0.0048000 0.2524000 0.2524000 0.2476000 0.0048000 -0.0000000 0.0000000 0.2476000 0.2524000 0.2524000 tnons132 0.0000000 0.0000000 0.0000000 0.2524000 0.2524000 0.2524000 0.0000000 0.0048000 0.0000000 0.2524000 0.2476000 0.2524000 0.0048000 -0.0000000 0.0000000 0.2476000 0.2524000 0.2524000 0.0000000 -0.0000000 0.0048000 0.2524000 0.2524000 0.2476000 0.0048000 0.0000000 0.0000000 0.2476000 0.2524000 0.2524000 0.0000000 0.0048000 0.0000000 0.2524000 0.2476000 0.2524000 0.0000000 -0.0000000 0.0000000 0.2524000 0.2524000 0.2524000 0.0000000 -0.0000000 0.0048000 0.2524000 0.2524000 0.2476000 0.0048000 0.0000000 0.0000000 0.2476000 0.2524000 0.2524000 0.0000000 0.0048000 0.0000000 0.2524000 0.2476000 0.2524000 0.0000000 -0.0000000 0.0048000 0.2524000 0.2524000 0.2476000 0.0000000 -0.0000000 0.0000000 0.2524000 0.2524000 0.2524000 0.0000000 0.0000000 0.0048000 0.2524000 0.2524000 0.2476000 0.0000000 0.0048000 0.0000000 0.2524000 0.2476000 0.2524000 0.0048000 -0.0000000 0.0000000 0.2476000 0.2524000 0.2524000 0.0000000 -0.0000000 0.0000000 0.2524000 0.2524000 0.2524000 0.0000000 0.0000000 0.0048000 0.2524000 0.2524000 0.2476000 0.0000000 0.0048000 0.0000000 0.2524000 0.2476000 0.2524000 0.0000000 -0.0000000 0.0000000 0.2524000 0.2524000 0.2524000 0.0048000 -0.0000000 0.0000000 0.2476000 0.2524000 0.2524000 0.0000000 0.0000000 0.0000000 0.2524000 0.2524000 0.2524000 0.0000000 0.0048000 0.0000000 0.2524000 0.2476000 0.2524000 0.0000000 -0.0000000 0.0048000 0.2524000 0.2524000 0.2476000 0.0048000 -0.0000000 0.0000000 0.2476000 0.2524000 0.2524000 tnons141 0.0000000 0.0000000 0.0000000 0.2526000 0.2526000 0.2526000 0.0000000 0.0052000 0.0000000 0.2526000 0.2474000 0.2526000 0.0052000 -0.0000000 0.0000000 0.2474000 0.2526000 0.2526000 0.0000000 -0.0000000 0.0052000 0.2526000 0.2526000 0.2474000 0.0052000 0.0000000 0.0000000 0.2474000 0.2526000 0.2526000 0.0000000 0.0052000 0.0000000 0.2526000 0.2474000 0.2526000 0.0000000 -0.0000000 0.0000000 0.2526000 0.2526000 0.2526000 0.0000000 -0.0000000 0.0052000 0.2526000 0.2526000 0.2474000 0.0052000 0.0000000 0.0000000 0.2474000 0.2526000 0.2526000 0.0000000 0.0052000 0.0000000 0.2526000 0.2474000 0.2526000 0.0000000 -0.0000000 0.0052000 0.2526000 0.2526000 0.2474000 0.0000000 -0.0000000 0.0000000 0.2526000 0.2526000 0.2526000 0.0000000 0.0000000 0.0052000 0.2526000 0.2526000 0.2474000 0.0000000 0.0052000 0.0000000 0.2526000 0.2474000 0.2526000 0.0052000 -0.0000000 0.0000000 0.2474000 0.2526000 0.2526000 0.0000000 -0.0000000 0.0000000 0.2526000 0.2526000 0.2526000 0.0000000 0.0000000 0.0052000 0.2526000 0.2526000 0.2474000 0.0000000 0.0052000 0.0000000 0.2526000 0.2474000 0.2526000 0.0000000 -0.0000000 0.0000000 0.2526000 0.2526000 0.2526000 0.0052000 -0.0000000 0.0000000 0.2474000 0.2526000 0.2526000 0.0000000 0.0000000 0.0000000 0.2526000 0.2526000 0.2526000 0.0000000 0.0052000 0.0000000 0.2526000 0.2474000 0.2526000 0.0000000 -0.0000000 0.0052000 0.2526000 0.2526000 0.2474000 0.0052000 -0.0000000 0.0000000 0.2474000 0.2526000 0.2526000 tnons142 0.0000000 0.0000000 0.0000000 0.2526000 0.2526000 0.2526000 0.0000000 0.0052000 0.0000000 0.2526000 0.2474000 0.2526000 0.0052000 -0.0000000 0.0000000 0.2474000 0.2526000 0.2526000 0.0000000 -0.0000000 0.0052000 0.2526000 0.2526000 0.2474000 0.0052000 0.0000000 0.0000000 0.2474000 0.2526000 0.2526000 0.0000000 0.0052000 0.0000000 0.2526000 0.2474000 0.2526000 0.0000000 -0.0000000 0.0000000 0.2526000 0.2526000 0.2526000 0.0000000 -0.0000000 0.0052000 0.2526000 0.2526000 0.2474000 0.0052000 0.0000000 0.0000000 0.2474000 0.2526000 0.2526000 0.0000000 0.0052000 0.0000000 0.2526000 0.2474000 0.2526000 0.0000000 -0.0000000 0.0052000 0.2526000 0.2526000 0.2474000 0.0000000 -0.0000000 0.0000000 0.2526000 0.2526000 0.2526000 0.0000000 0.0000000 0.0052000 0.2526000 0.2526000 0.2474000 0.0000000 0.0052000 0.0000000 0.2526000 0.2474000 0.2526000 0.0052000 -0.0000000 0.0000000 0.2474000 0.2526000 0.2526000 0.0000000 -0.0000000 0.0000000 0.2526000 0.2526000 0.2526000 0.0000000 0.0000000 0.0052000 0.2526000 0.2526000 0.2474000 0.0000000 0.0052000 0.0000000 0.2526000 0.2474000 0.2526000 0.0000000 -0.0000000 0.0000000 0.2526000 0.2526000 0.2526000 0.0052000 -0.0000000 0.0000000 0.2474000 0.2526000 0.2526000 0.0000000 0.0000000 0.0000000 0.2526000 0.2526000 0.2526000 0.0000000 0.0052000 0.0000000 0.2526000 0.2474000 0.2526000 0.0000000 -0.0000000 0.0052000 0.2526000 0.2526000 0.2474000 0.0052000 -0.0000000 0.0000000 0.2474000 0.2526000 0.2526000 tnons151 0.0000000 0.0000000 0.0000000 0.2528000 0.2528000 0.2528000 0.0000000 0.0056000 0.0000000 0.2528000 0.2472000 0.2528000 0.0056000 -0.0000000 0.0000000 0.2472000 0.2528000 0.2528000 0.0000000 -0.0000000 0.0056000 0.2528000 0.2528000 0.2472000 0.0056000 0.0000000 0.0000000 0.2472000 0.2528000 0.2528000 0.0000000 0.0056000 0.0000000 0.2528000 0.2472000 0.2528000 0.0000000 -0.0000000 0.0000000 0.2528000 0.2528000 0.2528000 0.0000000 -0.0000000 0.0056000 0.2528000 0.2528000 0.2472000 0.0056000 0.0000000 0.0000000 0.2472000 0.2528000 0.2528000 0.0000000 0.0056000 0.0000000 0.2528000 0.2472000 0.2528000 0.0000000 -0.0000000 0.0056000 0.2528000 0.2528000 0.2472000 0.0000000 -0.0000000 0.0000000 0.2528000 0.2528000 0.2528000 0.0000000 0.0000000 0.0056000 0.2528000 0.2528000 0.2472000 0.0000000 0.0056000 0.0000000 0.2528000 0.2472000 0.2528000 0.0056000 -0.0000000 0.0000000 0.2472000 0.2528000 0.2528000 0.0000000 -0.0000000 0.0000000 0.2528000 0.2528000 0.2528000 0.0000000 0.0000000 0.0056000 0.2528000 0.2528000 0.2472000 0.0000000 0.0056000 0.0000000 0.2528000 0.2472000 0.2528000 0.0000000 -0.0000000 0.0000000 0.2528000 0.2528000 0.2528000 0.0056000 -0.0000000 0.0000000 0.2472000 0.2528000 0.2528000 0.0000000 0.0000000 0.0000000 0.2528000 0.2528000 0.2528000 0.0000000 0.0056000 0.0000000 0.2528000 0.2472000 0.2528000 0.0000000 -0.0000000 0.0056000 0.2528000 0.2528000 0.2472000 0.0056000 -0.0000000 0.0000000 0.2472000 0.2528000 0.2528000 tnons152 0.0000000 0.0000000 0.0000000 0.2528000 0.2528000 0.2528000 0.0000000 0.0056000 0.0000000 0.2528000 0.2472000 0.2528000 0.0056000 -0.0000000 0.0000000 0.2472000 0.2528000 0.2528000 0.0000000 -0.0000000 0.0056000 0.2528000 0.2528000 0.2472000 0.0056000 0.0000000 0.0000000 0.2472000 0.2528000 0.2528000 0.0000000 0.0056000 0.0000000 0.2528000 0.2472000 0.2528000 0.0000000 -0.0000000 0.0000000 0.2528000 0.2528000 0.2528000 0.0000000 -0.0000000 0.0056000 0.2528000 0.2528000 0.2472000 0.0056000 0.0000000 0.0000000 0.2472000 0.2528000 0.2528000 0.0000000 0.0056000 0.0000000 0.2528000 0.2472000 0.2528000 0.0000000 -0.0000000 0.0056000 0.2528000 0.2528000 0.2472000 0.0000000 -0.0000000 0.0000000 0.2528000 0.2528000 0.2528000 0.0000000 0.0000000 0.0056000 0.2528000 0.2528000 0.2472000 0.0000000 0.0056000 0.0000000 0.2528000 0.2472000 0.2528000 0.0056000 -0.0000000 0.0000000 0.2472000 0.2528000 0.2528000 0.0000000 -0.0000000 0.0000000 0.2528000 0.2528000 0.2528000 0.0000000 0.0000000 0.0056000 0.2528000 0.2528000 0.2472000 0.0000000 0.0056000 0.0000000 0.2528000 0.2472000 0.2528000 0.0000000 -0.0000000 0.0000000 0.2528000 0.2528000 0.2528000 0.0056000 -0.0000000 0.0000000 0.2472000 0.2528000 0.2528000 0.0000000 0.0000000 0.0000000 0.2528000 0.2528000 0.2528000 0.0000000 0.0056000 0.0000000 0.2528000 0.2472000 0.2528000 0.0000000 -0.0000000 0.0056000 0.2528000 0.2528000 0.2472000 0.0056000 -0.0000000 0.0000000 0.2472000 0.2528000 0.2528000 tnons161 0.0000000 0.0000000 0.0000000 0.2530000 0.2530000 0.2530000 0.0000000 0.0060000 0.0000000 0.2530000 0.2470000 0.2530000 0.0060000 -0.0000000 0.0000000 0.2470000 0.2530000 0.2530000 0.0000000 -0.0000000 0.0060000 0.2530000 0.2530000 0.2470000 0.0060000 0.0000000 0.0000000 0.2470000 0.2530000 0.2530000 0.0000000 0.0060000 0.0000000 0.2530000 0.2470000 0.2530000 0.0000000 -0.0000000 0.0000000 0.2530000 0.2530000 0.2530000 0.0000000 -0.0000000 0.0060000 0.2530000 0.2530000 0.2470000 0.0060000 0.0000000 0.0000000 0.2470000 0.2530000 0.2530000 0.0000000 0.0060000 0.0000000 0.2530000 0.2470000 0.2530000 0.0000000 -0.0000000 0.0060000 0.2530000 0.2530000 0.2470000 0.0000000 -0.0000000 0.0000000 0.2530000 0.2530000 0.2530000 0.0000000 0.0000000 0.0060000 0.2530000 0.2530000 0.2470000 0.0000000 0.0060000 0.0000000 0.2530000 0.2470000 0.2530000 0.0060000 -0.0000000 0.0000000 0.2470000 0.2530000 0.2530000 0.0000000 -0.0000000 0.0000000 0.2530000 0.2530000 0.2530000 0.0000000 0.0000000 0.0060000 0.2530000 0.2530000 0.2470000 0.0000000 0.0060000 0.0000000 0.2530000 0.2470000 0.2530000 0.0000000 -0.0000000 0.0000000 0.2530000 0.2530000 0.2530000 0.0060000 -0.0000000 0.0000000 0.2470000 0.2530000 0.2530000 0.0000000 0.0000000 0.0000000 0.2530000 0.2530000 0.2530000 0.0000000 0.0060000 0.0000000 0.2530000 0.2470000 0.2530000 0.0000000 -0.0000000 0.0060000 0.2530000 0.2530000 0.2470000 0.0060000 -0.0000000 0.0000000 0.2470000 0.2530000 0.2530000 tnons162 0.0000000 0.0000000 0.0000000 0.2530000 0.2530000 0.2530000 0.0000000 0.0060000 0.0000000 0.2530000 0.2470000 0.2530000 0.0060000 -0.0000000 0.0000000 0.2470000 0.2530000 0.2530000 0.0000000 -0.0000000 0.0060000 0.2530000 0.2530000 0.2470000 0.0060000 0.0000000 0.0000000 0.2470000 0.2530000 0.2530000 0.0000000 0.0060000 0.0000000 0.2530000 0.2470000 0.2530000 0.0000000 -0.0000000 0.0000000 0.2530000 0.2530000 0.2530000 0.0000000 -0.0000000 0.0060000 0.2530000 0.2530000 0.2470000 0.0060000 0.0000000 0.0000000 0.2470000 0.2530000 0.2530000 0.0000000 0.0060000 0.0000000 0.2530000 0.2470000 0.2530000 0.0000000 -0.0000000 0.0060000 0.2530000 0.2530000 0.2470000 0.0000000 -0.0000000 0.0000000 0.2530000 0.2530000 0.2530000 0.0000000 0.0000000 0.0060000 0.2530000 0.2530000 0.2470000 0.0000000 0.0060000 0.0000000 0.2530000 0.2470000 0.2530000 0.0060000 -0.0000000 0.0000000 0.2470000 0.2530000 0.2530000 0.0000000 -0.0000000 0.0000000 0.2530000 0.2530000 0.2530000 0.0000000 0.0000000 0.0060000 0.2530000 0.2530000 0.2470000 0.0000000 0.0060000 0.0000000 0.2530000 0.2470000 0.2530000 0.0000000 -0.0000000 0.0000000 0.2530000 0.2530000 0.2530000 0.0060000 -0.0000000 0.0000000 0.2470000 0.2530000 0.2530000 0.0000000 0.0000000 0.0000000 0.2530000 0.2530000 0.2530000 0.0000000 0.0060000 0.0000000 0.2530000 0.2470000 0.2530000 0.0000000 -0.0000000 0.0060000 0.2530000 0.2530000 0.2470000 0.0060000 -0.0000000 0.0000000 0.2470000 0.2530000 0.2530000 tnons171 0.0000000 0.0000000 0.0000000 0.2532000 0.2532000 0.2532000 0.0000000 0.0064000 0.0000000 0.2532000 0.2468000 0.2532000 0.0064000 0.0000000 0.0000000 0.2468000 0.2532000 0.2532000 0.0000000 0.0000000 0.0064000 0.2532000 0.2532000 0.2468000 0.0064000 0.0000000 0.0000000 0.2468000 0.2532000 0.2532000 0.0000000 0.0064000 0.0000000 0.2532000 0.2468000 0.2532000 0.0000000 0.0000000 0.0000000 0.2532000 0.2532000 0.2532000 0.0000000 0.0000000 0.0064000 0.2532000 0.2532000 0.2468000 0.0064000 0.0000000 0.0000000 0.2468000 0.2532000 0.2532000 0.0000000 0.0064000 0.0000000 0.2532000 0.2468000 0.2532000 0.0000000 0.0000000 0.0064000 0.2532000 0.2532000 0.2468000 0.0000000 0.0000000 0.0000000 0.2532000 0.2532000 0.2532000 0.0000000 0.0000000 0.0064000 0.2532000 0.2532000 0.2468000 0.0000000 0.0064000 0.0000000 0.2532000 0.2468000 0.2532000 0.0064000 0.0000000 0.0000000 0.2468000 0.2532000 0.2532000 0.0000000 0.0000000 0.0000000 0.2532000 0.2532000 0.2532000 0.0000000 0.0000000 0.0064000 0.2532000 0.2532000 0.2468000 0.0000000 0.0064000 0.0000000 0.2532000 0.2468000 0.2532000 0.0000000 0.0000000 0.0000000 0.2532000 0.2532000 0.2532000 0.0064000 0.0000000 0.0000000 0.2468000 0.2532000 0.2532000 0.0000000 0.0000000 0.0000000 0.2532000 0.2532000 0.2532000 0.0000000 0.0064000 0.0000000 0.2532000 0.2468000 0.2532000 0.0000000 0.0000000 0.0064000 0.2532000 0.2532000 0.2468000 0.0064000 0.0000000 0.0000000 0.2468000 0.2532000 0.2532000 tnons172 0.0000000 0.0000000 0.0000000 0.2532000 0.2532000 0.2532000 0.0000000 0.0064000 0.0000000 0.2532000 0.2468000 0.2532000 0.0064000 0.0000000 0.0000000 0.2468000 0.2532000 0.2532000 0.0000000 0.0000000 0.0064000 0.2532000 0.2532000 0.2468000 0.0064000 0.0000000 0.0000000 0.2468000 0.2532000 0.2532000 0.0000000 0.0064000 0.0000000 0.2532000 0.2468000 0.2532000 0.0000000 0.0000000 0.0000000 0.2532000 0.2532000 0.2532000 0.0000000 0.0000000 0.0064000 0.2532000 0.2532000 0.2468000 0.0064000 0.0000000 0.0000000 0.2468000 0.2532000 0.2532000 0.0000000 0.0064000 0.0000000 0.2532000 0.2468000 0.2532000 0.0000000 0.0000000 0.0064000 0.2532000 0.2532000 0.2468000 0.0000000 0.0000000 0.0000000 0.2532000 0.2532000 0.2532000 0.0000000 0.0000000 0.0064000 0.2532000 0.2532000 0.2468000 0.0000000 0.0064000 0.0000000 0.2532000 0.2468000 0.2532000 0.0064000 0.0000000 0.0000000 0.2468000 0.2532000 0.2532000 0.0000000 0.0000000 0.0000000 0.2532000 0.2532000 0.2532000 0.0000000 0.0000000 0.0064000 0.2532000 0.2532000 0.2468000 0.0000000 0.0064000 0.0000000 0.2532000 0.2468000 0.2532000 0.0000000 0.0000000 0.0000000 0.2532000 0.2532000 0.2532000 0.0064000 0.0000000 0.0000000 0.2468000 0.2532000 0.2532000 0.0000000 0.0000000 0.0000000 0.2532000 0.2532000 0.2532000 0.0000000 0.0064000 0.0000000 0.2532000 0.2468000 0.2532000 0.0000000 0.0000000 0.0064000 0.2532000 0.2532000 0.2468000 0.0064000 0.0000000 0.0000000 0.2468000 0.2532000 0.2532000 tnons181 0.0000000 0.0000000 0.0000000 0.2534000 0.2534000 0.2534000 0.0000000 0.0068000 0.0000000 0.2534000 0.2466000 0.2534000 0.0068000 0.0000000 0.0000000 0.2466000 0.2534000 0.2534000 0.0000000 0.0000000 0.0068000 0.2534000 0.2534000 0.2466000 0.0068000 0.0000000 0.0000000 0.2466000 0.2534000 0.2534000 0.0000000 0.0068000 0.0000000 0.2534000 0.2466000 0.2534000 0.0000000 0.0000000 0.0000000 0.2534000 0.2534000 0.2534000 0.0000000 0.0000000 0.0068000 0.2534000 0.2534000 0.2466000 0.0068000 0.0000000 0.0000000 0.2466000 0.2534000 0.2534000 0.0000000 0.0068000 0.0000000 0.2534000 0.2466000 0.2534000 0.0000000 0.0000000 0.0068000 0.2534000 0.2534000 0.2466000 0.0000000 0.0000000 0.0000000 0.2534000 0.2534000 0.2534000 0.0000000 0.0000000 0.0068000 0.2534000 0.2534000 0.2466000 0.0000000 0.0068000 0.0000000 0.2534000 0.2466000 0.2534000 0.0068000 0.0000000 0.0000000 0.2466000 0.2534000 0.2534000 0.0000000 0.0000000 0.0000000 0.2534000 0.2534000 0.2534000 0.0000000 0.0000000 0.0068000 0.2534000 0.2534000 0.2466000 0.0000000 0.0068000 0.0000000 0.2534000 0.2466000 0.2534000 0.0000000 0.0000000 0.0000000 0.2534000 0.2534000 0.2534000 0.0068000 0.0000000 0.0000000 0.2466000 0.2534000 0.2534000 0.0000000 0.0000000 0.0000000 0.2534000 0.2534000 0.2534000 0.0000000 0.0068000 0.0000000 0.2534000 0.2466000 0.2534000 0.0000000 0.0000000 0.0068000 0.2534000 0.2534000 0.2466000 0.0068000 0.0000000 0.0000000 0.2466000 0.2534000 0.2534000 tnons182 0.0000000 0.0000000 0.0000000 0.2534000 0.2534000 0.2534000 0.0000000 0.0068000 0.0000000 0.2534000 0.2466000 0.2534000 0.0068000 0.0000000 0.0000000 0.2466000 0.2534000 0.2534000 0.0000000 0.0000000 0.0068000 0.2534000 0.2534000 0.2466000 0.0068000 0.0000000 0.0000000 0.2466000 0.2534000 0.2534000 0.0000000 0.0068000 0.0000000 0.2534000 0.2466000 0.2534000 0.0000000 0.0000000 0.0000000 0.2534000 0.2534000 0.2534000 0.0000000 0.0000000 0.0068000 0.2534000 0.2534000 0.2466000 0.0068000 0.0000000 0.0000000 0.2466000 0.2534000 0.2534000 0.0000000 0.0068000 0.0000000 0.2534000 0.2466000 0.2534000 0.0000000 0.0000000 0.0068000 0.2534000 0.2534000 0.2466000 0.0000000 0.0000000 0.0000000 0.2534000 0.2534000 0.2534000 0.0000000 0.0000000 0.0068000 0.2534000 0.2534000 0.2466000 0.0000000 0.0068000 0.0000000 0.2534000 0.2466000 0.2534000 0.0068000 0.0000000 0.0000000 0.2466000 0.2534000 0.2534000 0.0000000 0.0000000 0.0000000 0.2534000 0.2534000 0.2534000 0.0000000 0.0000000 0.0068000 0.2534000 0.2534000 0.2466000 0.0000000 0.0068000 0.0000000 0.2534000 0.2466000 0.2534000 0.0000000 0.0000000 0.0000000 0.2534000 0.2534000 0.2534000 0.0068000 0.0000000 0.0000000 0.2466000 0.2534000 0.2534000 0.0000000 0.0000000 0.0000000 0.2534000 0.2534000 0.2534000 0.0000000 0.0068000 0.0000000 0.2534000 0.2466000 0.2534000 0.0000000 0.0000000 0.0068000 0.2534000 0.2534000 0.2466000 0.0068000 0.0000000 0.0000000 0.2466000 0.2534000 0.2534000 tnons191 0.0000000 0.0000000 0.0000000 0.2536000 0.2536000 0.2536000 0.0000000 0.0072000 0.0000000 0.2536000 0.2464000 0.2536000 0.0072000 0.0000000 0.0000000 0.2464000 0.2536000 0.2536000 0.0000000 0.0000000 0.0072000 0.2536000 0.2536000 0.2464000 0.0072000 0.0000000 0.0000000 0.2464000 0.2536000 0.2536000 0.0000000 0.0072000 0.0000000 0.2536000 0.2464000 0.2536000 0.0000000 0.0000000 0.0000000 0.2536000 0.2536000 0.2536000 0.0000000 0.0000000 0.0072000 0.2536000 0.2536000 0.2464000 0.0072000 0.0000000 0.0000000 0.2464000 0.2536000 0.2536000 0.0000000 0.0072000 0.0000000 0.2536000 0.2464000 0.2536000 0.0000000 0.0000000 0.0072000 0.2536000 0.2536000 0.2464000 0.0000000 0.0000000 0.0000000 0.2536000 0.2536000 0.2536000 0.0000000 0.0000000 0.0072000 0.2536000 0.2536000 0.2464000 0.0000000 0.0072000 0.0000000 0.2536000 0.2464000 0.2536000 0.0072000 0.0000000 0.0000000 0.2464000 0.2536000 0.2536000 0.0000000 0.0000000 0.0000000 0.2536000 0.2536000 0.2536000 0.0000000 0.0000000 0.0072000 0.2536000 0.2536000 0.2464000 0.0000000 0.0072000 0.0000000 0.2536000 0.2464000 0.2536000 0.0000000 0.0000000 0.0000000 0.2536000 0.2536000 0.2536000 0.0072000 0.0000000 0.0000000 0.2464000 0.2536000 0.2536000 0.0000000 0.0000000 0.0000000 0.2536000 0.2536000 0.2536000 0.0000000 0.0072000 0.0000000 0.2536000 0.2464000 0.2536000 0.0000000 0.0000000 0.0072000 0.2536000 0.2536000 0.2464000 0.0072000 0.0000000 0.0000000 0.2464000 0.2536000 0.2536000 tnons192 0.0000000 0.0000000 0.0000000 0.2536000 0.2536000 0.2536000 0.0000000 0.0072000 0.0000000 0.2536000 0.2464000 0.2536000 0.0072000 0.0000000 0.0000000 0.2464000 0.2536000 0.2536000 0.0000000 0.0000000 0.0072000 0.2536000 0.2536000 0.2464000 0.0072000 0.0000000 0.0000000 0.2464000 0.2536000 0.2536000 0.0000000 0.0072000 0.0000000 0.2536000 0.2464000 0.2536000 0.0000000 0.0000000 0.0000000 0.2536000 0.2536000 0.2536000 0.0000000 0.0000000 0.0072000 0.2536000 0.2536000 0.2464000 0.0072000 0.0000000 0.0000000 0.2464000 0.2536000 0.2536000 0.0000000 0.0072000 0.0000000 0.2536000 0.2464000 0.2536000 0.0000000 0.0000000 0.0072000 0.2536000 0.2536000 0.2464000 0.0000000 0.0000000 0.0000000 0.2536000 0.2536000 0.2536000 0.0000000 0.0000000 0.0072000 0.2536000 0.2536000 0.2464000 0.0000000 0.0072000 0.0000000 0.2536000 0.2464000 0.2536000 0.0072000 0.0000000 0.0000000 0.2464000 0.2536000 0.2536000 0.0000000 0.0000000 0.0000000 0.2536000 0.2536000 0.2536000 0.0000000 0.0000000 0.0072000 0.2536000 0.2536000 0.2464000 0.0000000 0.0072000 0.0000000 0.2536000 0.2464000 0.2536000 0.0000000 0.0000000 0.0000000 0.2536000 0.2536000 0.2536000 0.0072000 0.0000000 0.0000000 0.2464000 0.2536000 0.2536000 0.0000000 0.0000000 0.0000000 0.2536000 0.2536000 0.2536000 0.0000000 0.0072000 0.0000000 0.2536000 0.2464000 0.2536000 0.0000000 0.0000000 0.0072000 0.2536000 0.2536000 0.2464000 0.0072000 0.0000000 0.0000000 0.2464000 0.2536000 0.2536000 tnons201 0.0000000 0.0000000 0.0000000 0.2538000 0.2538000 0.2538000 0.0000000 0.0076000 0.0000000 0.2538000 0.2462000 0.2538000 0.0076000 0.0000000 0.0000000 0.2462000 0.2538000 0.2538000 0.0000000 0.0000000 0.0076000 0.2538000 0.2538000 0.2462000 0.0076000 0.0000000 0.0000000 0.2462000 0.2538000 0.2538000 0.0000000 0.0076000 0.0000000 0.2538000 0.2462000 0.2538000 0.0000000 0.0000000 0.0000000 0.2538000 0.2538000 0.2538000 0.0000000 0.0000000 0.0076000 0.2538000 0.2538000 0.2462000 0.0076000 0.0000000 0.0000000 0.2462000 0.2538000 0.2538000 0.0000000 0.0076000 0.0000000 0.2538000 0.2462000 0.2538000 0.0000000 0.0000000 0.0076000 0.2538000 0.2538000 0.2462000 0.0000000 0.0000000 0.0000000 0.2538000 0.2538000 0.2538000 0.0000000 0.0000000 0.0076000 0.2538000 0.2538000 0.2462000 0.0000000 0.0076000 0.0000000 0.2538000 0.2462000 0.2538000 0.0076000 0.0000000 0.0000000 0.2462000 0.2538000 0.2538000 0.0000000 0.0000000 0.0000000 0.2538000 0.2538000 0.2538000 0.0000000 0.0000000 0.0076000 0.2538000 0.2538000 0.2462000 0.0000000 0.0076000 0.0000000 0.2538000 0.2462000 0.2538000 0.0000000 0.0000000 0.0000000 0.2538000 0.2538000 0.2538000 0.0076000 0.0000000 0.0000000 0.2462000 0.2538000 0.2538000 0.0000000 0.0000000 0.0000000 0.2538000 0.2538000 0.2538000 0.0000000 0.0076000 0.0000000 0.2538000 0.2462000 0.2538000 0.0000000 0.0000000 0.0076000 0.2538000 0.2538000 0.2462000 0.0076000 0.0000000 0.0000000 0.2462000 0.2538000 0.2538000 tnons202 0.0000000 0.0000000 0.0000000 0.2538000 0.2538000 0.2538000 0.0000000 0.0076000 0.0000000 0.2538000 0.2462000 0.2538000 0.0076000 0.0000000 0.0000000 0.2462000 0.2538000 0.2538000 0.0000000 0.0000000 0.0076000 0.2538000 0.2538000 0.2462000 0.0076000 0.0000000 0.0000000 0.2462000 0.2538000 0.2538000 0.0000000 0.0076000 0.0000000 0.2538000 0.2462000 0.2538000 0.0000000 0.0000000 0.0000000 0.2538000 0.2538000 0.2538000 0.0000000 0.0000000 0.0076000 0.2538000 0.2538000 0.2462000 0.0076000 0.0000000 0.0000000 0.2462000 0.2538000 0.2538000 0.0000000 0.0076000 0.0000000 0.2538000 0.2462000 0.2538000 0.0000000 0.0000000 0.0076000 0.2538000 0.2538000 0.2462000 0.0000000 0.0000000 0.0000000 0.2538000 0.2538000 0.2538000 0.0000000 0.0000000 0.0076000 0.2538000 0.2538000 0.2462000 0.0000000 0.0076000 0.0000000 0.2538000 0.2462000 0.2538000 0.0076000 0.0000000 0.0000000 0.2462000 0.2538000 0.2538000 0.0000000 0.0000000 0.0000000 0.2538000 0.2538000 0.2538000 0.0000000 0.0000000 0.0076000 0.2538000 0.2538000 0.2462000 0.0000000 0.0076000 0.0000000 0.2538000 0.2462000 0.2538000 0.0000000 0.0000000 0.0000000 0.2538000 0.2538000 0.2538000 0.0076000 0.0000000 0.0000000 0.2462000 0.2538000 0.2538000 0.0000000 0.0000000 0.0000000 0.2538000 0.2538000 0.2538000 0.0000000 0.0076000 0.0000000 0.2538000 0.2462000 0.2538000 0.0000000 0.0000000 0.0076000 0.2538000 0.2538000 0.2462000 0.0076000 0.0000000 0.0000000 0.2462000 0.2538000 0.2538000 tnons211 0.0000000 0.0000000 0.0000000 0.2540000 0.2540000 0.2540000 0.0000000 0.0080000 0.0000000 0.2540000 0.2460000 0.2540000 0.0080000 0.0000000 0.0000000 0.2460000 0.2540000 0.2540000 0.0000000 0.0000000 0.0080000 0.2540000 0.2540000 0.2460000 0.0080000 0.0000000 0.0000000 0.2460000 0.2540000 0.2540000 0.0000000 0.0080000 0.0000000 0.2540000 0.2460000 0.2540000 0.0000000 0.0000000 0.0000000 0.2540000 0.2540000 0.2540000 0.0000000 0.0000000 0.0080000 0.2540000 0.2540000 0.2460000 0.0080000 0.0000000 0.0000000 0.2460000 0.2540000 0.2540000 0.0000000 0.0080000 0.0000000 0.2540000 0.2460000 0.2540000 0.0000000 0.0000000 0.0080000 0.2540000 0.2540000 0.2460000 0.0000000 0.0000000 0.0000000 0.2540000 0.2540000 0.2540000 0.0000000 0.0000000 0.0080000 0.2540000 0.2540000 0.2460000 0.0000000 0.0080000 0.0000000 0.2540000 0.2460000 0.2540000 0.0080000 0.0000000 0.0000000 0.2460000 0.2540000 0.2540000 0.0000000 0.0000000 0.0000000 0.2540000 0.2540000 0.2540000 0.0000000 0.0000000 0.0080000 0.2540000 0.2540000 0.2460000 0.0000000 0.0080000 0.0000000 0.2540000 0.2460000 0.2540000 0.0000000 0.0000000 0.0000000 0.2540000 0.2540000 0.2540000 0.0080000 0.0000000 0.0000000 0.2460000 0.2540000 0.2540000 0.0000000 0.0000000 0.0000000 0.2540000 0.2540000 0.2540000 0.0000000 0.0080000 0.0000000 0.2540000 0.2460000 0.2540000 0.0000000 0.0000000 0.0080000 0.2540000 0.2540000 0.2460000 0.0080000 0.0000000 0.0000000 0.2460000 0.2540000 0.2540000 tnons212 0.0000000 0.0000000 0.0000000 0.2540000 0.2540000 0.2540000 0.0000000 0.0080000 0.0000000 0.2540000 0.2460000 0.2540000 0.0080000 0.0000000 0.0000000 0.2460000 0.2540000 0.2540000 0.0000000 0.0000000 0.0080000 0.2540000 0.2540000 0.2460000 0.0080000 0.0000000 0.0000000 0.2460000 0.2540000 0.2540000 0.0000000 0.0080000 0.0000000 0.2540000 0.2460000 0.2540000 0.0000000 0.0000000 0.0000000 0.2540000 0.2540000 0.2540000 0.0000000 0.0000000 0.0080000 0.2540000 0.2540000 0.2460000 0.0080000 0.0000000 0.0000000 0.2460000 0.2540000 0.2540000 0.0000000 0.0080000 0.0000000 0.2540000 0.2460000 0.2540000 0.0000000 0.0000000 0.0080000 0.2540000 0.2540000 0.2460000 0.0000000 0.0000000 0.0000000 0.2540000 0.2540000 0.2540000 0.0000000 0.0000000 0.0080000 0.2540000 0.2540000 0.2460000 0.0000000 0.0080000 0.0000000 0.2540000 0.2460000 0.2540000 0.0080000 0.0000000 0.0000000 0.2460000 0.2540000 0.2540000 0.0000000 0.0000000 0.0000000 0.2540000 0.2540000 0.2540000 0.0000000 0.0000000 0.0080000 0.2540000 0.2540000 0.2460000 0.0000000 0.0080000 0.0000000 0.2540000 0.2460000 0.2540000 0.0000000 0.0000000 0.0000000 0.2540000 0.2540000 0.2540000 0.0080000 0.0000000 0.0000000 0.2460000 0.2540000 0.2540000 0.0000000 0.0000000 0.0000000 0.2540000 0.2540000 0.2540000 0.0000000 0.0080000 0.0000000 0.2540000 0.2460000 0.2540000 0.0000000 0.0000000 0.0080000 0.2540000 0.2540000 0.2460000 0.0080000 0.0000000 0.0000000 0.2460000 0.2540000 0.2540000 tnons221 0.0000000 0.0000000 0.0000000 0.2542000 0.2542000 0.2542000 0.0000000 0.0084000 0.0000000 0.2542000 0.2458000 0.2542000 0.0084000 0.0000000 0.0000000 0.2458000 0.2542000 0.2542000 0.0000000 0.0000000 0.0084000 0.2542000 0.2542000 0.2458000 0.0084000 0.0000000 0.0000000 0.2458000 0.2542000 0.2542000 0.0000000 0.0084000 0.0000000 0.2542000 0.2458000 0.2542000 0.0000000 0.0000000 0.0000000 0.2542000 0.2542000 0.2542000 0.0000000 0.0000000 0.0084000 0.2542000 0.2542000 0.2458000 0.0084000 0.0000000 0.0000000 0.2458000 0.2542000 0.2542000 0.0000000 0.0084000 0.0000000 0.2542000 0.2458000 0.2542000 0.0000000 0.0000000 0.0084000 0.2542000 0.2542000 0.2458000 0.0000000 0.0000000 0.0000000 0.2542000 0.2542000 0.2542000 0.0000000 0.0000000 0.0084000 0.2542000 0.2542000 0.2458000 0.0000000 0.0084000 0.0000000 0.2542000 0.2458000 0.2542000 0.0084000 0.0000000 0.0000000 0.2458000 0.2542000 0.2542000 0.0000000 0.0000000 0.0000000 0.2542000 0.2542000 0.2542000 0.0000000 0.0000000 0.0084000 0.2542000 0.2542000 0.2458000 0.0000000 0.0084000 0.0000000 0.2542000 0.2458000 0.2542000 0.0000000 0.0000000 0.0000000 0.2542000 0.2542000 0.2542000 0.0084000 0.0000000 0.0000000 0.2458000 0.2542000 0.2542000 0.0000000 0.0000000 0.0000000 0.2542000 0.2542000 0.2542000 0.0000000 0.0084000 0.0000000 0.2542000 0.2458000 0.2542000 0.0000000 0.0000000 0.0084000 0.2542000 0.2542000 0.2458000 0.0084000 0.0000000 0.0000000 0.2458000 0.2542000 0.2542000 tnons222 0.0000000 0.0000000 0.0000000 0.2542000 0.2542000 0.2542000 0.0000000 0.0084000 0.0000000 0.2542000 0.2458000 0.2542000 0.0084000 0.0000000 0.0000000 0.2458000 0.2542000 0.2542000 0.0000000 0.0000000 0.0084000 0.2542000 0.2542000 0.2458000 0.0084000 0.0000000 0.0000000 0.2458000 0.2542000 0.2542000 0.0000000 0.0084000 0.0000000 0.2542000 0.2458000 0.2542000 0.0000000 0.0000000 0.0000000 0.2542000 0.2542000 0.2542000 0.0000000 0.0000000 0.0084000 0.2542000 0.2542000 0.2458000 0.0084000 0.0000000 0.0000000 0.2458000 0.2542000 0.2542000 0.0000000 0.0084000 0.0000000 0.2542000 0.2458000 0.2542000 0.0000000 0.0000000 0.0084000 0.2542000 0.2542000 0.2458000 0.0000000 0.0000000 0.0000000 0.2542000 0.2542000 0.2542000 0.0000000 0.0000000 0.0084000 0.2542000 0.2542000 0.2458000 0.0000000 0.0084000 0.0000000 0.2542000 0.2458000 0.2542000 0.0084000 0.0000000 0.0000000 0.2458000 0.2542000 0.2542000 0.0000000 0.0000000 0.0000000 0.2542000 0.2542000 0.2542000 0.0000000 0.0000000 0.0084000 0.2542000 0.2542000 0.2458000 0.0000000 0.0084000 0.0000000 0.2542000 0.2458000 0.2542000 0.0000000 0.0000000 0.0000000 0.2542000 0.2542000 0.2542000 0.0084000 0.0000000 0.0000000 0.2458000 0.2542000 0.2542000 0.0000000 0.0000000 0.0000000 0.2542000 0.2542000 0.2542000 0.0000000 0.0084000 0.0000000 0.2542000 0.2458000 0.2542000 0.0000000 0.0000000 0.0084000 0.2542000 0.2542000 0.2458000 0.0084000 0.0000000 0.0000000 0.2458000 0.2542000 0.2542000 tnons231 0.0000000 0.0000000 0.0000000 0.2544000 0.2544000 0.2544000 0.0000000 0.0088000 0.0000000 0.2544000 0.2456000 0.2544000 0.0088000 0.0000000 0.0000000 0.2456000 0.2544000 0.2544000 0.0000000 0.0000000 0.0088000 0.2544000 0.2544000 0.2456000 0.0088000 0.0000000 0.0000000 0.2456000 0.2544000 0.2544000 0.0000000 0.0088000 0.0000000 0.2544000 0.2456000 0.2544000 0.0000000 0.0000000 0.0000000 0.2544000 0.2544000 0.2544000 0.0000000 0.0000000 0.0088000 0.2544000 0.2544000 0.2456000 0.0088000 0.0000000 0.0000000 0.2456000 0.2544000 0.2544000 0.0000000 0.0088000 0.0000000 0.2544000 0.2456000 0.2544000 0.0000000 0.0000000 0.0088000 0.2544000 0.2544000 0.2456000 0.0000000 0.0000000 0.0000000 0.2544000 0.2544000 0.2544000 0.0000000 0.0000000 0.0088000 0.2544000 0.2544000 0.2456000 0.0000000 0.0088000 0.0000000 0.2544000 0.2456000 0.2544000 0.0088000 0.0000000 0.0000000 0.2456000 0.2544000 0.2544000 0.0000000 0.0000000 0.0000000 0.2544000 0.2544000 0.2544000 0.0000000 0.0000000 0.0088000 0.2544000 0.2544000 0.2456000 0.0000000 0.0088000 0.0000000 0.2544000 0.2456000 0.2544000 0.0000000 0.0000000 0.0000000 0.2544000 0.2544000 0.2544000 0.0088000 0.0000000 0.0000000 0.2456000 0.2544000 0.2544000 0.0000000 0.0000000 0.0000000 0.2544000 0.2544000 0.2544000 0.0000000 0.0088000 0.0000000 0.2544000 0.2456000 0.2544000 0.0000000 0.0000000 0.0088000 0.2544000 0.2544000 0.2456000 0.0088000 0.0000000 0.0000000 0.2456000 0.2544000 0.2544000 tnons232 0.0000000 0.0000000 0.0000000 0.2544000 0.2544000 0.2544000 0.0000000 0.0088000 0.0000000 0.2544000 0.2456000 0.2544000 0.0088000 0.0000000 0.0000000 0.2456000 0.2544000 0.2544000 0.0000000 0.0000000 0.0088000 0.2544000 0.2544000 0.2456000 0.0088000 0.0000000 0.0000000 0.2456000 0.2544000 0.2544000 0.0000000 0.0088000 0.0000000 0.2544000 0.2456000 0.2544000 0.0000000 0.0000000 0.0000000 0.2544000 0.2544000 0.2544000 0.0000000 0.0000000 0.0088000 0.2544000 0.2544000 0.2456000 0.0088000 0.0000000 0.0000000 0.2456000 0.2544000 0.2544000 0.0000000 0.0088000 0.0000000 0.2544000 0.2456000 0.2544000 0.0000000 0.0000000 0.0088000 0.2544000 0.2544000 0.2456000 0.0000000 0.0000000 0.0000000 0.2544000 0.2544000 0.2544000 0.0000000 0.0000000 0.0088000 0.2544000 0.2544000 0.2456000 0.0000000 0.0088000 0.0000000 0.2544000 0.2456000 0.2544000 0.0088000 0.0000000 0.0000000 0.2456000 0.2544000 0.2544000 0.0000000 0.0000000 0.0000000 0.2544000 0.2544000 0.2544000 0.0000000 0.0000000 0.0088000 0.2544000 0.2544000 0.2456000 0.0000000 0.0088000 0.0000000 0.2544000 0.2456000 0.2544000 0.0000000 0.0000000 0.0000000 0.2544000 0.2544000 0.2544000 0.0088000 0.0000000 0.0000000 0.2456000 0.2544000 0.2544000 0.0000000 0.0000000 0.0000000 0.2544000 0.2544000 0.2544000 0.0000000 0.0088000 0.0000000 0.2544000 0.2456000 0.2544000 0.0000000 0.0000000 0.0088000 0.2544000 0.2544000 0.2456000 0.0088000 0.0000000 0.0000000 0.2456000 0.2544000 0.2544000 tnons241 0.0000000 0.0000000 0.0000000 0.2546000 0.2546000 0.2546000 0.0000000 0.0092000 0.0000000 0.2546000 0.2454000 0.2546000 0.0092000 0.0000000 -0.0000000 0.2454000 0.2546000 0.2546000 -0.0000000 0.0000000 0.0092000 0.2546000 0.2546000 0.2454000 0.0092000 0.0000000 0.0000000 0.2454000 0.2546000 0.2546000 -0.0000000 0.0092000 0.0000000 0.2546000 0.2454000 0.2546000 0.0000000 0.0000000 -0.0000000 0.2546000 0.2546000 0.2546000 0.0000000 0.0000000 0.0092000 0.2546000 0.2546000 0.2454000 0.0092000 0.0000000 0.0000000 0.2454000 0.2546000 0.2546000 -0.0000000 0.0092000 0.0000000 0.2546000 0.2454000 0.2546000 0.0000000 0.0000000 0.0092000 0.2546000 0.2546000 0.2454000 0.0000000 0.0000000 -0.0000000 0.2546000 0.2546000 0.2546000 0.0000000 0.0000000 0.0092000 0.2546000 0.2546000 0.2454000 0.0000000 0.0092000 -0.0000000 0.2546000 0.2454000 0.2546000 0.0092000 0.0000000 0.0000000 0.2454000 0.2546000 0.2546000 -0.0000000 0.0000000 0.0000000 0.2546000 0.2546000 0.2546000 0.0000000 0.0000000 0.0092000 0.2546000 0.2546000 0.2454000 0.0000000 0.0092000 -0.0000000 0.2546000 0.2454000 0.2546000 -0.0000000 0.0000000 0.0000000 0.2546000 0.2546000 0.2546000 0.0092000 0.0000000 0.0000000 0.2454000 0.2546000 0.2546000 0.0000000 0.0000000 0.0000000 0.2546000 0.2546000 0.2546000 0.0000000 0.0092000 0.0000000 0.2546000 0.2454000 0.2546000 -0.0000000 0.0000000 0.0092000 0.2546000 0.2546000 0.2454000 0.0092000 0.0000000 -0.0000000 0.2454000 0.2546000 0.2546000 tnons242 0.0000000 0.0000000 0.0000000 0.2546000 0.2546000 0.2546000 0.0000000 0.0092000 0.0000000 0.2546000 0.2454000 0.2546000 0.0092000 0.0000000 -0.0000000 0.2454000 0.2546000 0.2546000 -0.0000000 0.0000000 0.0092000 0.2546000 0.2546000 0.2454000 0.0092000 0.0000000 0.0000000 0.2454000 0.2546000 0.2546000 -0.0000000 0.0092000 0.0000000 0.2546000 0.2454000 0.2546000 0.0000000 0.0000000 -0.0000000 0.2546000 0.2546000 0.2546000 0.0000000 0.0000000 0.0092000 0.2546000 0.2546000 0.2454000 0.0092000 0.0000000 0.0000000 0.2454000 0.2546000 0.2546000 -0.0000000 0.0092000 0.0000000 0.2546000 0.2454000 0.2546000 0.0000000 0.0000000 0.0092000 0.2546000 0.2546000 0.2454000 0.0000000 0.0000000 -0.0000000 0.2546000 0.2546000 0.2546000 0.0000000 0.0000000 0.0092000 0.2546000 0.2546000 0.2454000 0.0000000 0.0092000 -0.0000000 0.2546000 0.2454000 0.2546000 0.0092000 0.0000000 0.0000000 0.2454000 0.2546000 0.2546000 -0.0000000 0.0000000 0.0000000 0.2546000 0.2546000 0.2546000 0.0000000 0.0000000 0.0092000 0.2546000 0.2546000 0.2454000 0.0000000 0.0092000 -0.0000000 0.2546000 0.2454000 0.2546000 -0.0000000 0.0000000 0.0000000 0.2546000 0.2546000 0.2546000 0.0092000 0.0000000 0.0000000 0.2454000 0.2546000 0.2546000 0.0000000 0.0000000 0.0000000 0.2546000 0.2546000 0.2546000 0.0000000 0.0092000 0.0000000 0.2546000 0.2454000 0.2546000 -0.0000000 0.0000000 0.0092000 0.2546000 0.2546000 0.2454000 0.0092000 0.0000000 -0.0000000 0.2454000 0.2546000 0.2546000 tnons251 0.0000000 0.0000000 0.0000000 0.2548000 0.2548000 0.2548000 0.0000000 0.0096000 0.0000000 0.2548000 0.2452000 0.2548000 0.0096000 -0.0000000 0.0000000 0.2452000 0.2548000 0.2548000 0.0000000 -0.0000000 0.0096000 0.2548000 0.2548000 0.2452000 0.0096000 0.0000000 0.0000000 0.2452000 0.2548000 0.2548000 0.0000000 0.0096000 0.0000000 0.2548000 0.2452000 0.2548000 0.0000000 -0.0000000 0.0000000 0.2548000 0.2548000 0.2548000 0.0000000 -0.0000000 0.0096000 0.2548000 0.2548000 0.2452000 0.0096000 0.0000000 0.0000000 0.2452000 0.2548000 0.2548000 0.0000000 0.0096000 0.0000000 0.2548000 0.2452000 0.2548000 0.0000000 -0.0000000 0.0096000 0.2548000 0.2548000 0.2452000 0.0000000 -0.0000000 0.0000000 0.2548000 0.2548000 0.2548000 0.0000000 0.0000000 0.0096000 0.2548000 0.2548000 0.2452000 0.0000000 0.0096000 0.0000000 0.2548000 0.2452000 0.2548000 0.0096000 -0.0000000 0.0000000 0.2452000 0.2548000 0.2548000 0.0000000 -0.0000000 0.0000000 0.2548000 0.2548000 0.2548000 0.0000000 0.0000000 0.0096000 0.2548000 0.2548000 0.2452000 0.0000000 0.0096000 0.0000000 0.2548000 0.2452000 0.2548000 0.0000000 -0.0000000 0.0000000 0.2548000 0.2548000 0.2548000 0.0096000 -0.0000000 0.0000000 0.2452000 0.2548000 0.2548000 0.0000000 0.0000000 0.0000000 0.2548000 0.2548000 0.2548000 0.0000000 0.0096000 0.0000000 0.2548000 0.2452000 0.2548000 0.0000000 -0.0000000 0.0096000 0.2548000 0.2548000 0.2452000 0.0096000 -0.0000000 0.0000000 0.2452000 0.2548000 0.2548000 tnons252 0.0000000 0.0000000 0.0000000 0.2548000 0.2548000 0.2548000 0.0000000 0.0096000 0.0000000 0.2548000 0.2452000 0.2548000 0.0096000 -0.0000000 0.0000000 0.2452000 0.2548000 0.2548000 0.0000000 -0.0000000 0.0096000 0.2548000 0.2548000 0.2452000 0.0096000 0.0000000 0.0000000 0.2452000 0.2548000 0.2548000 0.0000000 0.0096000 0.0000000 0.2548000 0.2452000 0.2548000 0.0000000 -0.0000000 0.0000000 0.2548000 0.2548000 0.2548000 0.0000000 -0.0000000 0.0096000 0.2548000 0.2548000 0.2452000 0.0096000 0.0000000 0.0000000 0.2452000 0.2548000 0.2548000 0.0000000 0.0096000 0.0000000 0.2548000 0.2452000 0.2548000 0.0000000 -0.0000000 0.0096000 0.2548000 0.2548000 0.2452000 0.0000000 -0.0000000 0.0000000 0.2548000 0.2548000 0.2548000 0.0000000 0.0000000 0.0096000 0.2548000 0.2548000 0.2452000 0.0000000 0.0096000 0.0000000 0.2548000 0.2452000 0.2548000 0.0096000 -0.0000000 0.0000000 0.2452000 0.2548000 0.2548000 0.0000000 -0.0000000 0.0000000 0.2548000 0.2548000 0.2548000 0.0000000 0.0000000 0.0096000 0.2548000 0.2548000 0.2452000 0.0000000 0.0096000 0.0000000 0.2548000 0.2452000 0.2548000 0.0000000 -0.0000000 0.0000000 0.2548000 0.2548000 0.2548000 0.0096000 -0.0000000 0.0000000 0.2452000 0.2548000 0.2548000 0.0000000 0.0000000 0.0000000 0.2548000 0.2548000 0.2548000 0.0000000 0.0096000 0.0000000 0.2548000 0.2452000 0.2548000 0.0000000 -0.0000000 0.0096000 0.2548000 0.2548000 0.2452000 0.0096000 -0.0000000 0.0000000 0.2452000 0.2548000 0.2548000 tnons261 0.0000000 0.0000000 0.0000000 0.2550000 0.2550000 0.2550000 0.0000000 0.0100000 0.0000000 0.2550000 0.2450000 0.2550000 0.0100000 0.0000000 0.0000000 0.2450000 0.2550000 0.2550000 0.0000000 0.0000000 0.0100000 0.2550000 0.2550000 0.2450000 0.0100000 0.0000000 0.0000000 0.2450000 0.2550000 0.2550000 0.0000000 0.0100000 0.0000000 0.2550000 0.2450000 0.2550000 0.0000000 0.0000000 0.0000000 0.2550000 0.2550000 0.2550000 0.0000000 0.0000000 0.0100000 0.2550000 0.2550000 0.2450000 0.0100000 0.0000000 0.0000000 0.2450000 0.2550000 0.2550000 0.0000000 0.0100000 0.0000000 0.2550000 0.2450000 0.2550000 0.0000000 0.0000000 0.0100000 0.2550000 0.2550000 0.2450000 0.0000000 0.0000000 0.0000000 0.2550000 0.2550000 0.2550000 0.0000000 0.0000000 0.0100000 0.2550000 0.2550000 0.2450000 0.0000000 0.0100000 0.0000000 0.2550000 0.2450000 0.2550000 0.0100000 0.0000000 0.0000000 0.2450000 0.2550000 0.2550000 0.0000000 0.0000000 0.0000000 0.2550000 0.2550000 0.2550000 0.0000000 0.0000000 0.0100000 0.2550000 0.2550000 0.2450000 0.0000000 0.0100000 0.0000000 0.2550000 0.2450000 0.2550000 0.0000000 0.0000000 0.0000000 0.2550000 0.2550000 0.2550000 0.0100000 0.0000000 0.0000000 0.2450000 0.2550000 0.2550000 0.0000000 0.0000000 0.0000000 0.2550000 0.2550000 0.2550000 0.0000000 0.0100000 0.0000000 0.2550000 0.2450000 0.2550000 0.0000000 0.0000000 0.0100000 0.2550000 0.2550000 0.2450000 0.0100000 0.0000000 0.0000000 0.2450000 0.2550000 0.2550000 tnons262 0.0000000 0.0000000 0.0000000 0.2550000 0.2550000 0.2550000 0.0000000 0.0100000 0.0000000 0.2550000 0.2450000 0.2550000 0.0100000 0.0000000 0.0000000 0.2450000 0.2550000 0.2550000 0.0000000 0.0000000 0.0100000 0.2550000 0.2550000 0.2450000 0.0100000 0.0000000 0.0000000 0.2450000 0.2550000 0.2550000 0.0000000 0.0100000 0.0000000 0.2550000 0.2450000 0.2550000 0.0000000 0.0000000 0.0000000 0.2550000 0.2550000 0.2550000 0.0000000 0.0000000 0.0100000 0.2550000 0.2550000 0.2450000 0.0100000 0.0000000 0.0000000 0.2450000 0.2550000 0.2550000 0.0000000 0.0100000 0.0000000 0.2550000 0.2450000 0.2550000 0.0000000 0.0000000 0.0100000 0.2550000 0.2550000 0.2450000 0.0000000 0.0000000 0.0000000 0.2550000 0.2550000 0.2550000 0.0000000 0.0000000 0.0100000 0.2550000 0.2550000 0.2450000 0.0000000 0.0100000 0.0000000 0.2550000 0.2450000 0.2550000 0.0100000 0.0000000 0.0000000 0.2450000 0.2550000 0.2550000 0.0000000 0.0000000 0.0000000 0.2550000 0.2550000 0.2550000 0.0000000 0.0000000 0.0100000 0.2550000 0.2550000 0.2450000 0.0000000 0.0100000 0.0000000 0.2550000 0.2450000 0.2550000 0.0000000 0.0000000 0.0000000 0.2550000 0.2550000 0.2550000 0.0100000 0.0000000 0.0000000 0.2450000 0.2550000 0.2550000 0.0000000 0.0000000 0.0000000 0.2550000 0.2550000 0.2550000 0.0000000 0.0100000 0.0000000 0.2550000 0.2450000 0.2550000 0.0000000 0.0000000 0.0100000 0.2550000 0.2550000 0.2450000 0.0100000 0.0000000 0.0000000 0.2450000 0.2550000 0.2550000 tnons271 0.0000000 0.0000000 0.0000000 0.2552000 0.2552000 0.2552000 0.0000000 0.0104000 0.0000000 0.2552000 0.2448000 0.2552000 0.0104000 -0.0000000 0.0000000 0.2448000 0.2552000 0.2552000 0.0000000 -0.0000000 0.0104000 0.2552000 0.2552000 0.2448000 0.0104000 0.0000000 0.0000000 0.2448000 0.2552000 0.2552000 0.0000000 0.0104000 0.0000000 0.2552000 0.2448000 0.2552000 0.0000000 -0.0000000 0.0000000 0.2552000 0.2552000 0.2552000 0.0000000 -0.0000000 0.0104000 0.2552000 0.2552000 0.2448000 0.0104000 0.0000000 0.0000000 0.2448000 0.2552000 0.2552000 0.0000000 0.0104000 0.0000000 0.2552000 0.2448000 0.2552000 0.0000000 -0.0000000 0.0104000 0.2552000 0.2552000 0.2448000 0.0000000 -0.0000000 0.0000000 0.2552000 0.2552000 0.2552000 0.0000000 0.0000000 0.0104000 0.2552000 0.2552000 0.2448000 0.0000000 0.0104000 0.0000000 0.2552000 0.2448000 0.2552000 0.0104000 -0.0000000 0.0000000 0.2448000 0.2552000 0.2552000 0.0000000 -0.0000000 0.0000000 0.2552000 0.2552000 0.2552000 0.0000000 0.0000000 0.0104000 0.2552000 0.2552000 0.2448000 0.0000000 0.0104000 0.0000000 0.2552000 0.2448000 0.2552000 0.0000000 -0.0000000 0.0000000 0.2552000 0.2552000 0.2552000 0.0104000 -0.0000000 0.0000000 0.2448000 0.2552000 0.2552000 0.0000000 0.0000000 0.0000000 0.2552000 0.2552000 0.2552000 0.0000000 0.0104000 0.0000000 0.2552000 0.2448000 0.2552000 0.0000000 -0.0000000 0.0104000 0.2552000 0.2552000 0.2448000 0.0104000 -0.0000000 0.0000000 0.2448000 0.2552000 0.2552000 tnons272 0.0000000 0.0000000 0.0000000 0.2552000 0.2552000 0.2552000 0.0000000 0.0104000 0.0000000 0.2552000 0.2448000 0.2552000 0.0104000 -0.0000000 0.0000000 0.2448000 0.2552000 0.2552000 0.0000000 -0.0000000 0.0104000 0.2552000 0.2552000 0.2448000 0.0104000 0.0000000 0.0000000 0.2448000 0.2552000 0.2552000 0.0000000 0.0104000 0.0000000 0.2552000 0.2448000 0.2552000 0.0000000 -0.0000000 0.0000000 0.2552000 0.2552000 0.2552000 0.0000000 -0.0000000 0.0104000 0.2552000 0.2552000 0.2448000 0.0104000 0.0000000 0.0000000 0.2448000 0.2552000 0.2552000 0.0000000 0.0104000 0.0000000 0.2552000 0.2448000 0.2552000 0.0000000 -0.0000000 0.0104000 0.2552000 0.2552000 0.2448000 0.0000000 -0.0000000 0.0000000 0.2552000 0.2552000 0.2552000 0.0000000 0.0000000 0.0104000 0.2552000 0.2552000 0.2448000 0.0000000 0.0104000 0.0000000 0.2552000 0.2448000 0.2552000 0.0104000 -0.0000000 0.0000000 0.2448000 0.2552000 0.2552000 0.0000000 -0.0000000 0.0000000 0.2552000 0.2552000 0.2552000 0.0000000 0.0000000 0.0104000 0.2552000 0.2552000 0.2448000 0.0000000 0.0104000 0.0000000 0.2552000 0.2448000 0.2552000 0.0000000 -0.0000000 0.0000000 0.2552000 0.2552000 0.2552000 0.0104000 -0.0000000 0.0000000 0.2448000 0.2552000 0.2552000 0.0000000 0.0000000 0.0000000 0.2552000 0.2552000 0.2552000 0.0000000 0.0104000 0.0000000 0.2552000 0.2448000 0.2552000 0.0000000 -0.0000000 0.0104000 0.2552000 0.2552000 0.2448000 0.0104000 -0.0000000 0.0000000 0.2448000 0.2552000 0.2552000 tnons281 0.0000000 0.0000000 0.0000000 0.2554000 0.2554000 0.2554000 0.0000000 0.0108000 0.0000000 0.2554000 0.2446000 0.2554000 0.0108000 0.0000000 0.0000000 0.2446000 0.2554000 0.2554000 0.0000000 0.0000000 0.0108000 0.2554000 0.2554000 0.2446000 0.0108000 0.0000000 0.0000000 0.2446000 0.2554000 0.2554000 0.0000000 0.0108000 0.0000000 0.2554000 0.2446000 0.2554000 0.0000000 0.0000000 0.0000000 0.2554000 0.2554000 0.2554000 0.0000000 0.0000000 0.0108000 0.2554000 0.2554000 0.2446000 0.0108000 0.0000000 0.0000000 0.2446000 0.2554000 0.2554000 0.0000000 0.0108000 0.0000000 0.2554000 0.2446000 0.2554000 0.0000000 0.0000000 0.0108000 0.2554000 0.2554000 0.2446000 0.0000000 0.0000000 0.0000000 0.2554000 0.2554000 0.2554000 0.0000000 0.0000000 0.0108000 0.2554000 0.2554000 0.2446000 0.0000000 0.0108000 0.0000000 0.2554000 0.2446000 0.2554000 0.0108000 0.0000000 0.0000000 0.2446000 0.2554000 0.2554000 0.0000000 0.0000000 0.0000000 0.2554000 0.2554000 0.2554000 0.0000000 0.0000000 0.0108000 0.2554000 0.2554000 0.2446000 0.0000000 0.0108000 0.0000000 0.2554000 0.2446000 0.2554000 0.0000000 0.0000000 0.0000000 0.2554000 0.2554000 0.2554000 0.0108000 0.0000000 0.0000000 0.2446000 0.2554000 0.2554000 0.0000000 0.0000000 0.0000000 0.2554000 0.2554000 0.2554000 0.0000000 0.0108000 0.0000000 0.2554000 0.2446000 0.2554000 0.0000000 0.0000000 0.0108000 0.2554000 0.2554000 0.2446000 0.0108000 0.0000000 0.0000000 0.2446000 0.2554000 0.2554000 tnons282 0.0000000 0.0000000 0.0000000 0.2554000 0.2554000 0.2554000 0.0000000 0.0108000 0.0000000 0.2554000 0.2446000 0.2554000 0.0108000 0.0000000 0.0000000 0.2446000 0.2554000 0.2554000 0.0000000 0.0000000 0.0108000 0.2554000 0.2554000 0.2446000 0.0108000 0.0000000 0.0000000 0.2446000 0.2554000 0.2554000 0.0000000 0.0108000 0.0000000 0.2554000 0.2446000 0.2554000 0.0000000 0.0000000 0.0000000 0.2554000 0.2554000 0.2554000 0.0000000 0.0000000 0.0108000 0.2554000 0.2554000 0.2446000 0.0108000 0.0000000 0.0000000 0.2446000 0.2554000 0.2554000 0.0000000 0.0108000 0.0000000 0.2554000 0.2446000 0.2554000 0.0000000 0.0000000 0.0108000 0.2554000 0.2554000 0.2446000 0.0000000 0.0000000 0.0000000 0.2554000 0.2554000 0.2554000 0.0000000 0.0000000 0.0108000 0.2554000 0.2554000 0.2446000 0.0000000 0.0108000 0.0000000 0.2554000 0.2446000 0.2554000 0.0108000 0.0000000 0.0000000 0.2446000 0.2554000 0.2554000 0.0000000 0.0000000 0.0000000 0.2554000 0.2554000 0.2554000 0.0000000 0.0000000 0.0108000 0.2554000 0.2554000 0.2446000 0.0000000 0.0108000 0.0000000 0.2554000 0.2446000 0.2554000 0.0000000 0.0000000 0.0000000 0.2554000 0.2554000 0.2554000 0.0108000 0.0000000 0.0000000 0.2446000 0.2554000 0.2554000 0.0000000 0.0000000 0.0000000 0.2554000 0.2554000 0.2554000 0.0000000 0.0108000 0.0000000 0.2554000 0.2446000 0.2554000 0.0000000 0.0000000 0.0108000 0.2554000 0.2554000 0.2446000 0.0108000 0.0000000 0.0000000 0.2446000 0.2554000 0.2554000 tnons291 0.0000000 0.0000000 0.0000000 0.2556000 0.2556000 0.2556000 0.0000000 0.0112000 0.0000000 0.2556000 0.2444000 0.2556000 0.0112000 -0.0000000 0.0000000 0.2444000 0.2556000 0.2556000 0.0000000 -0.0000000 0.0112000 0.2556000 0.2556000 0.2444000 0.0112000 0.0000000 0.0000000 0.2444000 0.2556000 0.2556000 0.0000000 0.0112000 0.0000000 0.2556000 0.2444000 0.2556000 0.0000000 -0.0000000 0.0000000 0.2556000 0.2556000 0.2556000 0.0000000 -0.0000000 0.0112000 0.2556000 0.2556000 0.2444000 0.0112000 0.0000000 0.0000000 0.2444000 0.2556000 0.2556000 0.0000000 0.0112000 0.0000000 0.2556000 0.2444000 0.2556000 0.0000000 -0.0000000 0.0112000 0.2556000 0.2556000 0.2444000 0.0000000 -0.0000000 0.0000000 0.2556000 0.2556000 0.2556000 0.0000000 0.0000000 0.0112000 0.2556000 0.2556000 0.2444000 0.0000000 0.0112000 0.0000000 0.2556000 0.2444000 0.2556000 0.0112000 -0.0000000 0.0000000 0.2444000 0.2556000 0.2556000 0.0000000 -0.0000000 0.0000000 0.2556000 0.2556000 0.2556000 0.0000000 0.0000000 0.0112000 0.2556000 0.2556000 0.2444000 0.0000000 0.0112000 0.0000000 0.2556000 0.2444000 0.2556000 0.0000000 -0.0000000 0.0000000 0.2556000 0.2556000 0.2556000 0.0112000 -0.0000000 0.0000000 0.2444000 0.2556000 0.2556000 0.0000000 0.0000000 0.0000000 0.2556000 0.2556000 0.2556000 0.0000000 0.0112000 0.0000000 0.2556000 0.2444000 0.2556000 0.0000000 -0.0000000 0.0112000 0.2556000 0.2556000 0.2444000 0.0112000 -0.0000000 0.0000000 0.2444000 0.2556000 0.2556000 tnons292 0.0000000 0.0000000 0.0000000 0.2556000 0.2556000 0.2556000 0.0000000 0.0112000 0.0000000 0.2556000 0.2444000 0.2556000 0.0112000 -0.0000000 0.0000000 0.2444000 0.2556000 0.2556000 0.0000000 -0.0000000 0.0112000 0.2556000 0.2556000 0.2444000 0.0112000 0.0000000 0.0000000 0.2444000 0.2556000 0.2556000 0.0000000 0.0112000 0.0000000 0.2556000 0.2444000 0.2556000 0.0000000 -0.0000000 0.0000000 0.2556000 0.2556000 0.2556000 0.0000000 -0.0000000 0.0112000 0.2556000 0.2556000 0.2444000 0.0112000 0.0000000 0.0000000 0.2444000 0.2556000 0.2556000 0.0000000 0.0112000 0.0000000 0.2556000 0.2444000 0.2556000 0.0000000 -0.0000000 0.0112000 0.2556000 0.2556000 0.2444000 0.0000000 -0.0000000 0.0000000 0.2556000 0.2556000 0.2556000 0.0000000 0.0000000 0.0112000 0.2556000 0.2556000 0.2444000 0.0000000 0.0112000 0.0000000 0.2556000 0.2444000 0.2556000 0.0112000 -0.0000000 0.0000000 0.2444000 0.2556000 0.2556000 0.0000000 -0.0000000 0.0000000 0.2556000 0.2556000 0.2556000 0.0000000 0.0000000 0.0112000 0.2556000 0.2556000 0.2444000 0.0000000 0.0112000 0.0000000 0.2556000 0.2444000 0.2556000 0.0000000 -0.0000000 0.0000000 0.2556000 0.2556000 0.2556000 0.0112000 -0.0000000 0.0000000 0.2444000 0.2556000 0.2556000 0.0000000 0.0000000 0.0000000 0.2556000 0.2556000 0.2556000 0.0000000 0.0112000 0.0000000 0.2556000 0.2444000 0.2556000 0.0000000 -0.0000000 0.0112000 0.2556000 0.2556000 0.2444000 0.0112000 -0.0000000 0.0000000 0.2444000 0.2556000 0.2556000 tnons301 0.0000000 0.0000000 0.0000000 0.2558000 0.2558000 0.2558000 0.0000000 0.0116000 0.0000000 0.2558000 0.2442000 0.2558000 0.0116000 0.0000000 0.0000000 0.2442000 0.2558000 0.2558000 0.0000000 0.0000000 0.0116000 0.2558000 0.2558000 0.2442000 0.0116000 0.0000000 0.0000000 0.2442000 0.2558000 0.2558000 0.0000000 0.0116000 0.0000000 0.2558000 0.2442000 0.2558000 0.0000000 0.0000000 0.0000000 0.2558000 0.2558000 0.2558000 0.0000000 0.0000000 0.0116000 0.2558000 0.2558000 0.2442000 0.0116000 0.0000000 0.0000000 0.2442000 0.2558000 0.2558000 0.0000000 0.0116000 0.0000000 0.2558000 0.2442000 0.2558000 0.0000000 0.0000000 0.0116000 0.2558000 0.2558000 0.2442000 0.0000000 0.0000000 0.0000000 0.2558000 0.2558000 0.2558000 0.0000000 0.0000000 0.0116000 0.2558000 0.2558000 0.2442000 0.0000000 0.0116000 0.0000000 0.2558000 0.2442000 0.2558000 0.0116000 0.0000000 0.0000000 0.2442000 0.2558000 0.2558000 0.0000000 0.0000000 0.0000000 0.2558000 0.2558000 0.2558000 0.0000000 0.0000000 0.0116000 0.2558000 0.2558000 0.2442000 0.0000000 0.0116000 0.0000000 0.2558000 0.2442000 0.2558000 0.0000000 0.0000000 0.0000000 0.2558000 0.2558000 0.2558000 0.0116000 0.0000000 0.0000000 0.2442000 0.2558000 0.2558000 0.0000000 0.0000000 0.0000000 0.2558000 0.2558000 0.2558000 0.0000000 0.0116000 0.0000000 0.2558000 0.2442000 0.2558000 0.0000000 0.0000000 0.0116000 0.2558000 0.2558000 0.2442000 0.0116000 0.0000000 0.0000000 0.2442000 0.2558000 0.2558000 tnons302 0.0000000 0.0000000 0.0000000 0.2558000 0.2558000 0.2558000 0.0000000 0.0116000 0.0000000 0.2558000 0.2442000 0.2558000 0.0116000 0.0000000 0.0000000 0.2442000 0.2558000 0.2558000 0.0000000 0.0000000 0.0116000 0.2558000 0.2558000 0.2442000 0.0116000 0.0000000 0.0000000 0.2442000 0.2558000 0.2558000 0.0000000 0.0116000 0.0000000 0.2558000 0.2442000 0.2558000 0.0000000 0.0000000 0.0000000 0.2558000 0.2558000 0.2558000 0.0000000 0.0000000 0.0116000 0.2558000 0.2558000 0.2442000 0.0116000 0.0000000 0.0000000 0.2442000 0.2558000 0.2558000 0.0000000 0.0116000 0.0000000 0.2558000 0.2442000 0.2558000 0.0000000 0.0000000 0.0116000 0.2558000 0.2558000 0.2442000 0.0000000 0.0000000 0.0000000 0.2558000 0.2558000 0.2558000 0.0000000 0.0000000 0.0116000 0.2558000 0.2558000 0.2442000 0.0000000 0.0116000 0.0000000 0.2558000 0.2442000 0.2558000 0.0116000 0.0000000 0.0000000 0.2442000 0.2558000 0.2558000 0.0000000 0.0000000 0.0000000 0.2558000 0.2558000 0.2558000 0.0000000 0.0000000 0.0116000 0.2558000 0.2558000 0.2442000 0.0000000 0.0116000 0.0000000 0.2558000 0.2442000 0.2558000 0.0000000 0.0000000 0.0000000 0.2558000 0.2558000 0.2558000 0.0116000 0.0000000 0.0000000 0.2442000 0.2558000 0.2558000 0.0000000 0.0000000 0.0000000 0.2558000 0.2558000 0.2558000 0.0000000 0.0116000 0.0000000 0.2558000 0.2442000 0.2558000 0.0000000 0.0000000 0.0116000 0.2558000 0.2558000 0.2442000 0.0116000 0.0000000 0.0000000 0.2442000 0.2558000 0.2558000 tnons311 0.0000000 0.0000000 0.0000000 0.2560000 0.2560000 0.2560000 0.0000000 0.0120000 0.0000000 0.2560000 0.2440000 0.2560000 0.0120000 -0.0000000 0.0000000 0.2440000 0.2560000 0.2560000 0.0000000 -0.0000000 0.0120000 0.2560000 0.2560000 0.2440000 0.0120000 0.0000000 0.0000000 0.2440000 0.2560000 0.2560000 0.0000000 0.0120000 0.0000000 0.2560000 0.2440000 0.2560000 0.0000000 -0.0000000 0.0000000 0.2560000 0.2560000 0.2560000 0.0000000 -0.0000000 0.0120000 0.2560000 0.2560000 0.2440000 0.0120000 0.0000000 0.0000000 0.2440000 0.2560000 0.2560000 0.0000000 0.0120000 0.0000000 0.2560000 0.2440000 0.2560000 0.0000000 -0.0000000 0.0120000 0.2560000 0.2560000 0.2440000 0.0000000 -0.0000000 0.0000000 0.2560000 0.2560000 0.2560000 0.0000000 0.0000000 0.0120000 0.2560000 0.2560000 0.2440000 0.0000000 0.0120000 0.0000000 0.2560000 0.2440000 0.2560000 0.0120000 -0.0000000 0.0000000 0.2440000 0.2560000 0.2560000 0.0000000 -0.0000000 0.0000000 0.2560000 0.2560000 0.2560000 0.0000000 0.0000000 0.0120000 0.2560000 0.2560000 0.2440000 0.0000000 0.0120000 0.0000000 0.2560000 0.2440000 0.2560000 0.0000000 -0.0000000 0.0000000 0.2560000 0.2560000 0.2560000 0.0120000 -0.0000000 0.0000000 0.2440000 0.2560000 0.2560000 0.0000000 0.0000000 0.0000000 0.2560000 0.2560000 0.2560000 0.0000000 0.0120000 0.0000000 0.2560000 0.2440000 0.2560000 0.0000000 -0.0000000 0.0120000 0.2560000 0.2560000 0.2440000 0.0120000 -0.0000000 0.0000000 0.2440000 0.2560000 0.2560000 tnons312 0.0000000 0.0000000 0.0000000 0.2560000 0.2560000 0.2560000 0.0000000 0.0120000 0.0000000 0.2560000 0.2440000 0.2560000 0.0120000 -0.0000000 0.0000000 0.2440000 0.2560000 0.2560000 0.0000000 -0.0000000 0.0120000 0.2560000 0.2560000 0.2440000 0.0120000 0.0000000 0.0000000 0.2440000 0.2560000 0.2560000 0.0000000 0.0120000 0.0000000 0.2560000 0.2440000 0.2560000 0.0000000 -0.0000000 0.0000000 0.2560000 0.2560000 0.2560000 0.0000000 -0.0000000 0.0120000 0.2560000 0.2560000 0.2440000 0.0120000 0.0000000 0.0000000 0.2440000 0.2560000 0.2560000 0.0000000 0.0120000 0.0000000 0.2560000 0.2440000 0.2560000 0.0000000 -0.0000000 0.0120000 0.2560000 0.2560000 0.2440000 0.0000000 -0.0000000 0.0000000 0.2560000 0.2560000 0.2560000 0.0000000 0.0000000 0.0120000 0.2560000 0.2560000 0.2440000 0.0000000 0.0120000 0.0000000 0.2560000 0.2440000 0.2560000 0.0120000 -0.0000000 0.0000000 0.2440000 0.2560000 0.2560000 0.0000000 -0.0000000 0.0000000 0.2560000 0.2560000 0.2560000 0.0000000 0.0000000 0.0120000 0.2560000 0.2560000 0.2440000 0.0000000 0.0120000 0.0000000 0.2560000 0.2440000 0.2560000 0.0000000 -0.0000000 0.0000000 0.2560000 0.2560000 0.2560000 0.0120000 -0.0000000 0.0000000 0.2440000 0.2560000 0.2560000 0.0000000 0.0000000 0.0000000 0.2560000 0.2560000 0.2560000 0.0000000 0.0120000 0.0000000 0.2560000 0.2440000 0.2560000 0.0000000 -0.0000000 0.0120000 0.2560000 0.2560000 0.2440000 0.0120000 -0.0000000 0.0000000 0.2440000 0.2560000 0.2560000 tnons321 0.0000000 0.0000000 0.0000000 0.2562000 0.2562000 0.2562000 0.0000000 0.0124000 0.0000000 0.2562000 0.2438000 0.2562000 0.0124000 -0.0000000 0.0000000 0.2438000 0.2562000 0.2562000 0.0000000 -0.0000000 0.0124000 0.2562000 0.2562000 0.2438000 0.0124000 0.0000000 0.0000000 0.2438000 0.2562000 0.2562000 0.0000000 0.0124000 0.0000000 0.2562000 0.2438000 0.2562000 0.0000000 -0.0000000 0.0000000 0.2562000 0.2562000 0.2562000 0.0000000 -0.0000000 0.0124000 0.2562000 0.2562000 0.2438000 0.0124000 0.0000000 0.0000000 0.2438000 0.2562000 0.2562000 0.0000000 0.0124000 0.0000000 0.2562000 0.2438000 0.2562000 0.0000000 -0.0000000 0.0124000 0.2562000 0.2562000 0.2438000 0.0000000 -0.0000000 0.0000000 0.2562000 0.2562000 0.2562000 0.0000000 0.0000000 0.0124000 0.2562000 0.2562000 0.2438000 0.0000000 0.0124000 0.0000000 0.2562000 0.2438000 0.2562000 0.0124000 -0.0000000 0.0000000 0.2438000 0.2562000 0.2562000 0.0000000 -0.0000000 0.0000000 0.2562000 0.2562000 0.2562000 0.0000000 0.0000000 0.0124000 0.2562000 0.2562000 0.2438000 0.0000000 0.0124000 0.0000000 0.2562000 0.2438000 0.2562000 0.0000000 -0.0000000 0.0000000 0.2562000 0.2562000 0.2562000 0.0124000 -0.0000000 0.0000000 0.2438000 0.2562000 0.2562000 0.0000000 0.0000000 0.0000000 0.2562000 0.2562000 0.2562000 0.0000000 0.0124000 0.0000000 0.2562000 0.2438000 0.2562000 0.0000000 -0.0000000 0.0124000 0.2562000 0.2562000 0.2438000 0.0124000 -0.0000000 0.0000000 0.2438000 0.2562000 0.2562000 tnons322 0.0000000 0.0000000 0.0000000 0.2562000 0.2562000 0.2562000 0.0000000 0.0124000 0.0000000 0.2562000 0.2438000 0.2562000 0.0124000 -0.0000000 0.0000000 0.2438000 0.2562000 0.2562000 0.0000000 -0.0000000 0.0124000 0.2562000 0.2562000 0.2438000 0.0124000 0.0000000 0.0000000 0.2438000 0.2562000 0.2562000 0.0000000 0.0124000 0.0000000 0.2562000 0.2438000 0.2562000 0.0000000 -0.0000000 0.0000000 0.2562000 0.2562000 0.2562000 0.0000000 -0.0000000 0.0124000 0.2562000 0.2562000 0.2438000 0.0124000 0.0000000 0.0000000 0.2438000 0.2562000 0.2562000 0.0000000 0.0124000 0.0000000 0.2562000 0.2438000 0.2562000 0.0000000 -0.0000000 0.0124000 0.2562000 0.2562000 0.2438000 0.0000000 -0.0000000 0.0000000 0.2562000 0.2562000 0.2562000 0.0000000 0.0000000 0.0124000 0.2562000 0.2562000 0.2438000 0.0000000 0.0124000 0.0000000 0.2562000 0.2438000 0.2562000 0.0124000 -0.0000000 0.0000000 0.2438000 0.2562000 0.2562000 0.0000000 -0.0000000 0.0000000 0.2562000 0.2562000 0.2562000 0.0000000 0.0000000 0.0124000 0.2562000 0.2562000 0.2438000 0.0000000 0.0124000 0.0000000 0.2562000 0.2438000 0.2562000 0.0000000 -0.0000000 0.0000000 0.2562000 0.2562000 0.2562000 0.0124000 -0.0000000 0.0000000 0.2438000 0.2562000 0.2562000 0.0000000 0.0000000 0.0000000 0.2562000 0.2562000 0.2562000 0.0000000 0.0124000 0.0000000 0.2562000 0.2438000 0.2562000 0.0000000 -0.0000000 0.0124000 0.2562000 0.2562000 0.2438000 0.0124000 -0.0000000 0.0000000 0.2438000 0.2562000 0.2562000 tnons331 0.0000000 0.0000000 0.0000000 0.2564000 0.2564000 0.2564000 0.0000000 0.0128000 0.0000000 0.2564000 0.2436000 0.2564000 0.0128000 0.0000000 0.0000000 0.2436000 0.2564000 0.2564000 0.0000000 0.0000000 0.0128000 0.2564000 0.2564000 0.2436000 0.0128000 0.0000000 0.0000000 0.2436000 0.2564000 0.2564000 0.0000000 0.0128000 0.0000000 0.2564000 0.2436000 0.2564000 0.0000000 0.0000000 0.0000000 0.2564000 0.2564000 0.2564000 0.0000000 0.0000000 0.0128000 0.2564000 0.2564000 0.2436000 0.0128000 0.0000000 0.0000000 0.2436000 0.2564000 0.2564000 0.0000000 0.0128000 0.0000000 0.2564000 0.2436000 0.2564000 0.0000000 0.0000000 0.0128000 0.2564000 0.2564000 0.2436000 0.0000000 0.0000000 0.0000000 0.2564000 0.2564000 0.2564000 0.0000000 0.0000000 0.0128000 0.2564000 0.2564000 0.2436000 0.0000000 0.0128000 0.0000000 0.2564000 0.2436000 0.2564000 0.0128000 0.0000000 0.0000000 0.2436000 0.2564000 0.2564000 0.0000000 0.0000000 0.0000000 0.2564000 0.2564000 0.2564000 0.0000000 0.0000000 0.0128000 0.2564000 0.2564000 0.2436000 0.0000000 0.0128000 0.0000000 0.2564000 0.2436000 0.2564000 0.0000000 0.0000000 0.0000000 0.2564000 0.2564000 0.2564000 0.0128000 0.0000000 0.0000000 0.2436000 0.2564000 0.2564000 0.0000000 0.0000000 0.0000000 0.2564000 0.2564000 0.2564000 0.0000000 0.0128000 0.0000000 0.2564000 0.2436000 0.2564000 0.0000000 0.0000000 0.0128000 0.2564000 0.2564000 0.2436000 0.0128000 0.0000000 0.0000000 0.2436000 0.2564000 0.2564000 tnons332 0.0000000 0.0000000 0.0000000 0.2564000 0.2564000 0.2564000 0.0000000 0.0128000 0.0000000 0.2564000 0.2436000 0.2564000 0.0128000 0.0000000 0.0000000 0.2436000 0.2564000 0.2564000 0.0000000 0.0000000 0.0128000 0.2564000 0.2564000 0.2436000 0.0128000 0.0000000 0.0000000 0.2436000 0.2564000 0.2564000 0.0000000 0.0128000 0.0000000 0.2564000 0.2436000 0.2564000 0.0000000 0.0000000 0.0000000 0.2564000 0.2564000 0.2564000 0.0000000 0.0000000 0.0128000 0.2564000 0.2564000 0.2436000 0.0128000 0.0000000 0.0000000 0.2436000 0.2564000 0.2564000 0.0000000 0.0128000 0.0000000 0.2564000 0.2436000 0.2564000 0.0000000 0.0000000 0.0128000 0.2564000 0.2564000 0.2436000 0.0000000 0.0000000 0.0000000 0.2564000 0.2564000 0.2564000 0.0000000 0.0000000 0.0128000 0.2564000 0.2564000 0.2436000 0.0000000 0.0128000 0.0000000 0.2564000 0.2436000 0.2564000 0.0128000 0.0000000 0.0000000 0.2436000 0.2564000 0.2564000 0.0000000 0.0000000 0.0000000 0.2564000 0.2564000 0.2564000 0.0000000 0.0000000 0.0128000 0.2564000 0.2564000 0.2436000 0.0000000 0.0128000 0.0000000 0.2564000 0.2436000 0.2564000 0.0000000 0.0000000 0.0000000 0.2564000 0.2564000 0.2564000 0.0128000 0.0000000 0.0000000 0.2436000 0.2564000 0.2564000 0.0000000 0.0000000 0.0000000 0.2564000 0.2564000 0.2564000 0.0000000 0.0128000 0.0000000 0.2564000 0.2436000 0.2564000 0.0000000 0.0000000 0.0128000 0.2564000 0.2564000 0.2436000 0.0128000 0.0000000 0.0000000 0.2436000 0.2564000 0.2564000 tnons341 0.0000000 0.0000000 0.0000000 0.2566000 0.2566000 0.2566000 0.0000000 0.0132000 0.0000000 0.2566000 0.2434000 0.2566000 0.0132000 0.0000000 0.0000000 0.2434000 0.2566000 0.2566000 0.0000000 0.0000000 0.0132000 0.2566000 0.2566000 0.2434000 0.0132000 0.0000000 0.0000000 0.2434000 0.2566000 0.2566000 0.0000000 0.0132000 0.0000000 0.2566000 0.2434000 0.2566000 0.0000000 0.0000000 0.0000000 0.2566000 0.2566000 0.2566000 0.0000000 0.0000000 0.0132000 0.2566000 0.2566000 0.2434000 0.0132000 0.0000000 0.0000000 0.2434000 0.2566000 0.2566000 0.0000000 0.0132000 0.0000000 0.2566000 0.2434000 0.2566000 0.0000000 0.0000000 0.0132000 0.2566000 0.2566000 0.2434000 0.0000000 0.0000000 0.0000000 0.2566000 0.2566000 0.2566000 0.0000000 0.0000000 0.0132000 0.2566000 0.2566000 0.2434000 0.0000000 0.0132000 0.0000000 0.2566000 0.2434000 0.2566000 0.0132000 0.0000000 0.0000000 0.2434000 0.2566000 0.2566000 0.0000000 0.0000000 0.0000000 0.2566000 0.2566000 0.2566000 0.0000000 0.0000000 0.0132000 0.2566000 0.2566000 0.2434000 0.0000000 0.0132000 0.0000000 0.2566000 0.2434000 0.2566000 0.0000000 0.0000000 0.0000000 0.2566000 0.2566000 0.2566000 0.0132000 0.0000000 0.0000000 0.2434000 0.2566000 0.2566000 0.0000000 0.0000000 0.0000000 0.2566000 0.2566000 0.2566000 0.0000000 0.0132000 0.0000000 0.2566000 0.2434000 0.2566000 0.0000000 0.0000000 0.0132000 0.2566000 0.2566000 0.2434000 0.0132000 0.0000000 0.0000000 0.2434000 0.2566000 0.2566000 tnons342 0.0000000 0.0000000 0.0000000 0.2566000 0.2566000 0.2566000 0.0000000 0.0132000 0.0000000 0.2566000 0.2434000 0.2566000 0.0132000 0.0000000 0.0000000 0.2434000 0.2566000 0.2566000 0.0000000 0.0000000 0.0132000 0.2566000 0.2566000 0.2434000 0.0132000 0.0000000 0.0000000 0.2434000 0.2566000 0.2566000 0.0000000 0.0132000 0.0000000 0.2566000 0.2434000 0.2566000 0.0000000 0.0000000 0.0000000 0.2566000 0.2566000 0.2566000 0.0000000 0.0000000 0.0132000 0.2566000 0.2566000 0.2434000 0.0132000 0.0000000 0.0000000 0.2434000 0.2566000 0.2566000 0.0000000 0.0132000 0.0000000 0.2566000 0.2434000 0.2566000 0.0000000 0.0000000 0.0132000 0.2566000 0.2566000 0.2434000 0.0000000 0.0000000 0.0000000 0.2566000 0.2566000 0.2566000 0.0000000 0.0000000 0.0132000 0.2566000 0.2566000 0.2434000 0.0000000 0.0132000 0.0000000 0.2566000 0.2434000 0.2566000 0.0132000 0.0000000 0.0000000 0.2434000 0.2566000 0.2566000 0.0000000 0.0000000 0.0000000 0.2566000 0.2566000 0.2566000 0.0000000 0.0000000 0.0132000 0.2566000 0.2566000 0.2434000 0.0000000 0.0132000 0.0000000 0.2566000 0.2434000 0.2566000 0.0000000 0.0000000 0.0000000 0.2566000 0.2566000 0.2566000 0.0132000 0.0000000 0.0000000 0.2434000 0.2566000 0.2566000 0.0000000 0.0000000 0.0000000 0.2566000 0.2566000 0.2566000 0.0000000 0.0132000 0.0000000 0.2566000 0.2434000 0.2566000 0.0000000 0.0000000 0.0132000 0.2566000 0.2566000 0.2434000 0.0132000 0.0000000 0.0000000 0.2434000 0.2566000 0.2566000 tnons351 0.0000000 0.0000000 0.0000000 0.2568000 0.2568000 0.2568000 0.0000000 0.0136000 0.0000000 0.2568000 0.2432000 0.2568000 0.0136000 0.0000000 0.0000000 0.2432000 0.2568000 0.2568000 0.0000000 0.0000000 0.0136000 0.2568000 0.2568000 0.2432000 0.0136000 0.0000000 0.0000000 0.2432000 0.2568000 0.2568000 0.0000000 0.0136000 0.0000000 0.2568000 0.2432000 0.2568000 0.0000000 0.0000000 0.0000000 0.2568000 0.2568000 0.2568000 0.0000000 0.0000000 0.0136000 0.2568000 0.2568000 0.2432000 0.0136000 0.0000000 0.0000000 0.2432000 0.2568000 0.2568000 0.0000000 0.0136000 0.0000000 0.2568000 0.2432000 0.2568000 0.0000000 0.0000000 0.0136000 0.2568000 0.2568000 0.2432000 0.0000000 0.0000000 0.0000000 0.2568000 0.2568000 0.2568000 0.0000000 0.0000000 0.0136000 0.2568000 0.2568000 0.2432000 0.0000000 0.0136000 0.0000000 0.2568000 0.2432000 0.2568000 0.0136000 0.0000000 0.0000000 0.2432000 0.2568000 0.2568000 0.0000000 0.0000000 0.0000000 0.2568000 0.2568000 0.2568000 0.0000000 0.0000000 0.0136000 0.2568000 0.2568000 0.2432000 0.0000000 0.0136000 0.0000000 0.2568000 0.2432000 0.2568000 0.0000000 0.0000000 0.0000000 0.2568000 0.2568000 0.2568000 0.0136000 0.0000000 0.0000000 0.2432000 0.2568000 0.2568000 0.0000000 0.0000000 0.0000000 0.2568000 0.2568000 0.2568000 0.0000000 0.0136000 0.0000000 0.2568000 0.2432000 0.2568000 0.0000000 0.0000000 0.0136000 0.2568000 0.2568000 0.2432000 0.0136000 0.0000000 0.0000000 0.2432000 0.2568000 0.2568000 tnons352 0.0000000 0.0000000 0.0000000 0.2568000 0.2568000 0.2568000 0.0000000 0.0136000 0.0000000 0.2568000 0.2432000 0.2568000 0.0136000 0.0000000 0.0000000 0.2432000 0.2568000 0.2568000 0.0000000 0.0000000 0.0136000 0.2568000 0.2568000 0.2432000 0.0136000 0.0000000 0.0000000 0.2432000 0.2568000 0.2568000 0.0000000 0.0136000 0.0000000 0.2568000 0.2432000 0.2568000 0.0000000 0.0000000 0.0000000 0.2568000 0.2568000 0.2568000 0.0000000 0.0000000 0.0136000 0.2568000 0.2568000 0.2432000 0.0136000 0.0000000 0.0000000 0.2432000 0.2568000 0.2568000 0.0000000 0.0136000 0.0000000 0.2568000 0.2432000 0.2568000 0.0000000 0.0000000 0.0136000 0.2568000 0.2568000 0.2432000 0.0000000 0.0000000 0.0000000 0.2568000 0.2568000 0.2568000 0.0000000 0.0000000 0.0136000 0.2568000 0.2568000 0.2432000 0.0000000 0.0136000 0.0000000 0.2568000 0.2432000 0.2568000 0.0136000 0.0000000 0.0000000 0.2432000 0.2568000 0.2568000 0.0000000 0.0000000 0.0000000 0.2568000 0.2568000 0.2568000 0.0000000 0.0000000 0.0136000 0.2568000 0.2568000 0.2432000 0.0000000 0.0136000 0.0000000 0.2568000 0.2432000 0.2568000 0.0000000 0.0000000 0.0000000 0.2568000 0.2568000 0.2568000 0.0136000 0.0000000 0.0000000 0.2432000 0.2568000 0.2568000 0.0000000 0.0000000 0.0000000 0.2568000 0.2568000 0.2568000 0.0000000 0.0136000 0.0000000 0.2568000 0.2432000 0.2568000 0.0000000 0.0000000 0.0136000 0.2568000 0.2568000 0.2432000 0.0136000 0.0000000 0.0000000 0.2432000 0.2568000 0.2568000 tnons361 0.0000000 0.0000000 0.0000000 0.2570000 0.2570000 0.2570000 0.0000000 0.0140000 0.0000000 0.2570000 0.2430000 0.2570000 0.0140000 0.0000000 0.0000000 0.2430000 0.2570000 0.2570000 0.0000000 0.0000000 0.0140000 0.2570000 0.2570000 0.2430000 0.0140000 0.0000000 0.0000000 0.2430000 0.2570000 0.2570000 0.0000000 0.0140000 0.0000000 0.2570000 0.2430000 0.2570000 0.0000000 0.0000000 0.0000000 0.2570000 0.2570000 0.2570000 0.0000000 0.0000000 0.0140000 0.2570000 0.2570000 0.2430000 0.0140000 0.0000000 0.0000000 0.2430000 0.2570000 0.2570000 0.0000000 0.0140000 0.0000000 0.2570000 0.2430000 0.2570000 0.0000000 0.0000000 0.0140000 0.2570000 0.2570000 0.2430000 0.0000000 0.0000000 0.0000000 0.2570000 0.2570000 0.2570000 0.0000000 0.0000000 0.0140000 0.2570000 0.2570000 0.2430000 0.0000000 0.0140000 0.0000000 0.2570000 0.2430000 0.2570000 0.0140000 0.0000000 0.0000000 0.2430000 0.2570000 0.2570000 0.0000000 0.0000000 0.0000000 0.2570000 0.2570000 0.2570000 0.0000000 0.0000000 0.0140000 0.2570000 0.2570000 0.2430000 0.0000000 0.0140000 0.0000000 0.2570000 0.2430000 0.2570000 0.0000000 0.0000000 0.0000000 0.2570000 0.2570000 0.2570000 0.0140000 0.0000000 0.0000000 0.2430000 0.2570000 0.2570000 0.0000000 0.0000000 0.0000000 0.2570000 0.2570000 0.2570000 0.0000000 0.0140000 0.0000000 0.2570000 0.2430000 0.2570000 0.0000000 0.0000000 0.0140000 0.2570000 0.2570000 0.2430000 0.0140000 0.0000000 0.0000000 0.2430000 0.2570000 0.2570000 tnons362 0.0000000 0.0000000 0.0000000 0.2570000 0.2570000 0.2570000 0.0000000 0.0140000 0.0000000 0.2570000 0.2430000 0.2570000 0.0140000 0.0000000 0.0000000 0.2430000 0.2570000 0.2570000 0.0000000 0.0000000 0.0140000 0.2570000 0.2570000 0.2430000 0.0140000 0.0000000 0.0000000 0.2430000 0.2570000 0.2570000 0.0000000 0.0140000 0.0000000 0.2570000 0.2430000 0.2570000 0.0000000 0.0000000 0.0000000 0.2570000 0.2570000 0.2570000 0.0000000 0.0000000 0.0140000 0.2570000 0.2570000 0.2430000 0.0140000 0.0000000 0.0000000 0.2430000 0.2570000 0.2570000 0.0000000 0.0140000 0.0000000 0.2570000 0.2430000 0.2570000 0.0000000 0.0000000 0.0140000 0.2570000 0.2570000 0.2430000 0.0000000 0.0000000 0.0000000 0.2570000 0.2570000 0.2570000 0.0000000 0.0000000 0.0140000 0.2570000 0.2570000 0.2430000 0.0000000 0.0140000 0.0000000 0.2570000 0.2430000 0.2570000 0.0140000 0.0000000 0.0000000 0.2430000 0.2570000 0.2570000 0.0000000 0.0000000 0.0000000 0.2570000 0.2570000 0.2570000 0.0000000 0.0000000 0.0140000 0.2570000 0.2570000 0.2430000 0.0000000 0.0140000 0.0000000 0.2570000 0.2430000 0.2570000 0.0000000 0.0000000 0.0000000 0.2570000 0.2570000 0.2570000 0.0140000 0.0000000 0.0000000 0.2430000 0.2570000 0.2570000 0.0000000 0.0000000 0.0000000 0.2570000 0.2570000 0.2570000 0.0000000 0.0140000 0.0000000 0.2570000 0.2430000 0.2570000 0.0000000 0.0000000 0.0140000 0.2570000 0.2570000 0.2430000 0.0140000 0.0000000 0.0000000 0.2430000 0.2570000 0.2570000 tnons371 0.0000000 0.0000000 0.0000000 0.2572000 0.2572000 0.2572000 0.0000000 0.0144000 0.0000000 0.2572000 0.2428000 0.2572000 0.0144000 0.0000000 0.0000000 0.2428000 0.2572000 0.2572000 0.0000000 0.0000000 0.0144000 0.2572000 0.2572000 0.2428000 0.0144000 0.0000000 0.0000000 0.2428000 0.2572000 0.2572000 0.0000000 0.0144000 0.0000000 0.2572000 0.2428000 0.2572000 0.0000000 0.0000000 0.0000000 0.2572000 0.2572000 0.2572000 0.0000000 0.0000000 0.0144000 0.2572000 0.2572000 0.2428000 0.0144000 0.0000000 0.0000000 0.2428000 0.2572000 0.2572000 0.0000000 0.0144000 0.0000000 0.2572000 0.2428000 0.2572000 0.0000000 0.0000000 0.0144000 0.2572000 0.2572000 0.2428000 0.0000000 0.0000000 0.0000000 0.2572000 0.2572000 0.2572000 0.0000000 0.0000000 0.0144000 0.2572000 0.2572000 0.2428000 0.0000000 0.0144000 0.0000000 0.2572000 0.2428000 0.2572000 0.0144000 0.0000000 0.0000000 0.2428000 0.2572000 0.2572000 0.0000000 0.0000000 0.0000000 0.2572000 0.2572000 0.2572000 0.0000000 0.0000000 0.0144000 0.2572000 0.2572000 0.2428000 0.0000000 0.0144000 0.0000000 0.2572000 0.2428000 0.2572000 0.0000000 0.0000000 0.0000000 0.2572000 0.2572000 0.2572000 0.0144000 0.0000000 0.0000000 0.2428000 0.2572000 0.2572000 0.0000000 0.0000000 0.0000000 0.2572000 0.2572000 0.2572000 0.0000000 0.0144000 0.0000000 0.2572000 0.2428000 0.2572000 0.0000000 0.0000000 0.0144000 0.2572000 0.2572000 0.2428000 0.0144000 0.0000000 0.0000000 0.2428000 0.2572000 0.2572000 tnons372 0.0000000 0.0000000 0.0000000 0.2572000 0.2572000 0.2572000 0.0000000 0.0144000 0.0000000 0.2572000 0.2428000 0.2572000 0.0144000 0.0000000 0.0000000 0.2428000 0.2572000 0.2572000 0.0000000 0.0000000 0.0144000 0.2572000 0.2572000 0.2428000 0.0144000 0.0000000 0.0000000 0.2428000 0.2572000 0.2572000 0.0000000 0.0144000 0.0000000 0.2572000 0.2428000 0.2572000 0.0000000 0.0000000 0.0000000 0.2572000 0.2572000 0.2572000 0.0000000 0.0000000 0.0144000 0.2572000 0.2572000 0.2428000 0.0144000 0.0000000 0.0000000 0.2428000 0.2572000 0.2572000 0.0000000 0.0144000 0.0000000 0.2572000 0.2428000 0.2572000 0.0000000 0.0000000 0.0144000 0.2572000 0.2572000 0.2428000 0.0000000 0.0000000 0.0000000 0.2572000 0.2572000 0.2572000 0.0000000 0.0000000 0.0144000 0.2572000 0.2572000 0.2428000 0.0000000 0.0144000 0.0000000 0.2572000 0.2428000 0.2572000 0.0144000 0.0000000 0.0000000 0.2428000 0.2572000 0.2572000 0.0000000 0.0000000 0.0000000 0.2572000 0.2572000 0.2572000 0.0000000 0.0000000 0.0144000 0.2572000 0.2572000 0.2428000 0.0000000 0.0144000 0.0000000 0.2572000 0.2428000 0.2572000 0.0000000 0.0000000 0.0000000 0.2572000 0.2572000 0.2572000 0.0144000 0.0000000 0.0000000 0.2428000 0.2572000 0.2572000 0.0000000 0.0000000 0.0000000 0.2572000 0.2572000 0.2572000 0.0000000 0.0144000 0.0000000 0.2572000 0.2428000 0.2572000 0.0000000 0.0000000 0.0144000 0.2572000 0.2572000 0.2428000 0.0144000 0.0000000 0.0000000 0.2428000 0.2572000 0.2572000 tnons381 0.0000000 0.0000000 0.0000000 0.2574000 0.2574000 0.2574000 0.0000000 0.0148000 0.0000000 0.2574000 0.2426000 0.2574000 0.0148000 0.0000000 0.0000000 0.2426000 0.2574000 0.2574000 0.0000000 0.0000000 0.0148000 0.2574000 0.2574000 0.2426000 0.0148000 0.0000000 0.0000000 0.2426000 0.2574000 0.2574000 0.0000000 0.0148000 0.0000000 0.2574000 0.2426000 0.2574000 0.0000000 0.0000000 0.0000000 0.2574000 0.2574000 0.2574000 0.0000000 0.0000000 0.0148000 0.2574000 0.2574000 0.2426000 0.0148000 0.0000000 0.0000000 0.2426000 0.2574000 0.2574000 0.0000000 0.0148000 0.0000000 0.2574000 0.2426000 0.2574000 0.0000000 0.0000000 0.0148000 0.2574000 0.2574000 0.2426000 0.0000000 0.0000000 0.0000000 0.2574000 0.2574000 0.2574000 0.0000000 0.0000000 0.0148000 0.2574000 0.2574000 0.2426000 0.0000000 0.0148000 0.0000000 0.2574000 0.2426000 0.2574000 0.0148000 0.0000000 0.0000000 0.2426000 0.2574000 0.2574000 0.0000000 0.0000000 0.0000000 0.2574000 0.2574000 0.2574000 0.0000000 0.0000000 0.0148000 0.2574000 0.2574000 0.2426000 0.0000000 0.0148000 0.0000000 0.2574000 0.2426000 0.2574000 0.0000000 0.0000000 0.0000000 0.2574000 0.2574000 0.2574000 0.0148000 0.0000000 0.0000000 0.2426000 0.2574000 0.2574000 0.0000000 0.0000000 0.0000000 0.2574000 0.2574000 0.2574000 0.0000000 0.0148000 0.0000000 0.2574000 0.2426000 0.2574000 0.0000000 0.0000000 0.0148000 0.2574000 0.2574000 0.2426000 0.0148000 0.0000000 0.0000000 0.2426000 0.2574000 0.2574000 tnons382 0.0000000 0.0000000 0.0000000 0.2574000 0.2574000 0.2574000 0.0000000 0.0148000 0.0000000 0.2574000 0.2426000 0.2574000 0.0148000 0.0000000 0.0000000 0.2426000 0.2574000 0.2574000 0.0000000 0.0000000 0.0148000 0.2574000 0.2574000 0.2426000 0.0148000 0.0000000 0.0000000 0.2426000 0.2574000 0.2574000 0.0000000 0.0148000 0.0000000 0.2574000 0.2426000 0.2574000 0.0000000 0.0000000 0.0000000 0.2574000 0.2574000 0.2574000 0.0000000 0.0000000 0.0148000 0.2574000 0.2574000 0.2426000 0.0148000 0.0000000 0.0000000 0.2426000 0.2574000 0.2574000 0.0000000 0.0148000 0.0000000 0.2574000 0.2426000 0.2574000 0.0000000 0.0000000 0.0148000 0.2574000 0.2574000 0.2426000 0.0000000 0.0000000 0.0000000 0.2574000 0.2574000 0.2574000 0.0000000 0.0000000 0.0148000 0.2574000 0.2574000 0.2426000 0.0000000 0.0148000 0.0000000 0.2574000 0.2426000 0.2574000 0.0148000 0.0000000 0.0000000 0.2426000 0.2574000 0.2574000 0.0000000 0.0000000 0.0000000 0.2574000 0.2574000 0.2574000 0.0000000 0.0000000 0.0148000 0.2574000 0.2574000 0.2426000 0.0000000 0.0148000 0.0000000 0.2574000 0.2426000 0.2574000 0.0000000 0.0000000 0.0000000 0.2574000 0.2574000 0.2574000 0.0148000 0.0000000 0.0000000 0.2426000 0.2574000 0.2574000 0.0000000 0.0000000 0.0000000 0.2574000 0.2574000 0.2574000 0.0000000 0.0148000 0.0000000 0.2574000 0.2426000 0.2574000 0.0000000 0.0000000 0.0148000 0.2574000 0.2574000 0.2426000 0.0148000 0.0000000 0.0000000 0.2426000 0.2574000 0.2574000 tnons391 0.0000000 0.0000000 0.0000000 0.2576000 0.2576000 0.2576000 0.0000000 0.0152000 0.0000000 0.2576000 0.2424000 0.2576000 0.0152000 0.0000000 0.0000000 0.2424000 0.2576000 0.2576000 0.0000000 0.0000000 0.0152000 0.2576000 0.2576000 0.2424000 0.0152000 0.0000000 0.0000000 0.2424000 0.2576000 0.2576000 0.0000000 0.0152000 0.0000000 0.2576000 0.2424000 0.2576000 0.0000000 0.0000000 0.0000000 0.2576000 0.2576000 0.2576000 0.0000000 0.0000000 0.0152000 0.2576000 0.2576000 0.2424000 0.0152000 0.0000000 0.0000000 0.2424000 0.2576000 0.2576000 0.0000000 0.0152000 0.0000000 0.2576000 0.2424000 0.2576000 0.0000000 0.0000000 0.0152000 0.2576000 0.2576000 0.2424000 0.0000000 0.0000000 0.0000000 0.2576000 0.2576000 0.2576000 0.0000000 0.0000000 0.0152000 0.2576000 0.2576000 0.2424000 0.0000000 0.0152000 0.0000000 0.2576000 0.2424000 0.2576000 0.0152000 0.0000000 0.0000000 0.2424000 0.2576000 0.2576000 0.0000000 0.0000000 0.0000000 0.2576000 0.2576000 0.2576000 0.0000000 0.0000000 0.0152000 0.2576000 0.2576000 0.2424000 0.0000000 0.0152000 0.0000000 0.2576000 0.2424000 0.2576000 0.0000000 0.0000000 0.0000000 0.2576000 0.2576000 0.2576000 0.0152000 0.0000000 0.0000000 0.2424000 0.2576000 0.2576000 0.0000000 0.0000000 0.0000000 0.2576000 0.2576000 0.2576000 0.0000000 0.0152000 0.0000000 0.2576000 0.2424000 0.2576000 0.0000000 0.0000000 0.0152000 0.2576000 0.2576000 0.2424000 0.0152000 0.0000000 0.0000000 0.2424000 0.2576000 0.2576000 tnons392 0.0000000 0.0000000 0.0000000 0.2576000 0.2576000 0.2576000 0.0000000 0.0152000 0.0000000 0.2576000 0.2424000 0.2576000 0.0152000 0.0000000 0.0000000 0.2424000 0.2576000 0.2576000 0.0000000 0.0000000 0.0152000 0.2576000 0.2576000 0.2424000 0.0152000 0.0000000 0.0000000 0.2424000 0.2576000 0.2576000 0.0000000 0.0152000 0.0000000 0.2576000 0.2424000 0.2576000 0.0000000 0.0000000 0.0000000 0.2576000 0.2576000 0.2576000 0.0000000 0.0000000 0.0152000 0.2576000 0.2576000 0.2424000 0.0152000 0.0000000 0.0000000 0.2424000 0.2576000 0.2576000 0.0000000 0.0152000 0.0000000 0.2576000 0.2424000 0.2576000 0.0000000 0.0000000 0.0152000 0.2576000 0.2576000 0.2424000 0.0000000 0.0000000 0.0000000 0.2576000 0.2576000 0.2576000 0.0000000 0.0000000 0.0152000 0.2576000 0.2576000 0.2424000 0.0000000 0.0152000 0.0000000 0.2576000 0.2424000 0.2576000 0.0152000 0.0000000 0.0000000 0.2424000 0.2576000 0.2576000 0.0000000 0.0000000 0.0000000 0.2576000 0.2576000 0.2576000 0.0000000 0.0000000 0.0152000 0.2576000 0.2576000 0.2424000 0.0000000 0.0152000 0.0000000 0.2576000 0.2424000 0.2576000 0.0000000 0.0000000 0.0000000 0.2576000 0.2576000 0.2576000 0.0152000 0.0000000 0.0000000 0.2424000 0.2576000 0.2576000 0.0000000 0.0000000 0.0000000 0.2576000 0.2576000 0.2576000 0.0000000 0.0152000 0.0000000 0.2576000 0.2424000 0.2576000 0.0000000 0.0000000 0.0152000 0.2576000 0.2576000 0.2424000 0.0152000 0.0000000 0.0000000 0.2424000 0.2576000 0.2576000 tnons401 0.0000000 0.0000000 0.0000000 0.2578000 0.2578000 0.2578000 0.0000000 0.0156000 0.0000000 0.2578000 0.2422000 0.2578000 0.0156000 0.0000000 0.0000000 0.2422000 0.2578000 0.2578000 0.0000000 0.0000000 0.0156000 0.2578000 0.2578000 0.2422000 0.0156000 0.0000000 0.0000000 0.2422000 0.2578000 0.2578000 0.0000000 0.0156000 0.0000000 0.2578000 0.2422000 0.2578000 0.0000000 0.0000000 0.0000000 0.2578000 0.2578000 0.2578000 0.0000000 0.0000000 0.0156000 0.2578000 0.2578000 0.2422000 0.0156000 0.0000000 0.0000000 0.2422000 0.2578000 0.2578000 0.0000000 0.0156000 0.0000000 0.2578000 0.2422000 0.2578000 0.0000000 0.0000000 0.0156000 0.2578000 0.2578000 0.2422000 0.0000000 0.0000000 0.0000000 0.2578000 0.2578000 0.2578000 0.0000000 0.0000000 0.0156000 0.2578000 0.2578000 0.2422000 0.0000000 0.0156000 0.0000000 0.2578000 0.2422000 0.2578000 0.0156000 0.0000000 0.0000000 0.2422000 0.2578000 0.2578000 0.0000000 0.0000000 0.0000000 0.2578000 0.2578000 0.2578000 0.0000000 0.0000000 0.0156000 0.2578000 0.2578000 0.2422000 0.0000000 0.0156000 0.0000000 0.2578000 0.2422000 0.2578000 0.0000000 0.0000000 0.0000000 0.2578000 0.2578000 0.2578000 0.0156000 0.0000000 0.0000000 0.2422000 0.2578000 0.2578000 0.0000000 0.0000000 0.0000000 0.2578000 0.2578000 0.2578000 0.0000000 0.0156000 0.0000000 0.2578000 0.2422000 0.2578000 0.0000000 0.0000000 0.0156000 0.2578000 0.2578000 0.2422000 0.0156000 0.0000000 0.0000000 0.2422000 0.2578000 0.2578000 tnons402 0.0000000 0.0000000 0.0000000 0.2578000 0.2578000 0.2578000 0.0000000 0.0156000 0.0000000 0.2578000 0.2422000 0.2578000 0.0156000 0.0000000 0.0000000 0.2422000 0.2578000 0.2578000 0.0000000 0.0000000 0.0156000 0.2578000 0.2578000 0.2422000 0.0156000 0.0000000 0.0000000 0.2422000 0.2578000 0.2578000 0.0000000 0.0156000 0.0000000 0.2578000 0.2422000 0.2578000 0.0000000 0.0000000 0.0000000 0.2578000 0.2578000 0.2578000 0.0000000 0.0000000 0.0156000 0.2578000 0.2578000 0.2422000 0.0156000 0.0000000 0.0000000 0.2422000 0.2578000 0.2578000 0.0000000 0.0156000 0.0000000 0.2578000 0.2422000 0.2578000 0.0000000 0.0000000 0.0156000 0.2578000 0.2578000 0.2422000 0.0000000 0.0000000 0.0000000 0.2578000 0.2578000 0.2578000 0.0000000 0.0000000 0.0156000 0.2578000 0.2578000 0.2422000 0.0000000 0.0156000 0.0000000 0.2578000 0.2422000 0.2578000 0.0156000 0.0000000 0.0000000 0.2422000 0.2578000 0.2578000 0.0000000 0.0000000 0.0000000 0.2578000 0.2578000 0.2578000 0.0000000 0.0000000 0.0156000 0.2578000 0.2578000 0.2422000 0.0000000 0.0156000 0.0000000 0.2578000 0.2422000 0.2578000 0.0000000 0.0000000 0.0000000 0.2578000 0.2578000 0.2578000 0.0156000 0.0000000 0.0000000 0.2422000 0.2578000 0.2578000 0.0000000 0.0000000 0.0000000 0.2578000 0.2578000 0.2578000 0.0000000 0.0156000 0.0000000 0.2578000 0.2422000 0.2578000 0.0000000 0.0000000 0.0156000 0.2578000 0.2578000 0.2422000 0.0156000 0.0000000 0.0000000 0.2422000 0.2578000 0.2578000 tnons411 0.0000000 0.0000000 0.0000000 0.2580000 0.2580000 0.2580000 0.0000000 0.0160000 0.0000000 0.2580000 0.2420000 0.2580000 0.0160000 0.0000000 0.0000000 0.2420000 0.2580000 0.2580000 0.0000000 0.0000000 0.0160000 0.2580000 0.2580000 0.2420000 0.0160000 0.0000000 0.0000000 0.2420000 0.2580000 0.2580000 0.0000000 0.0160000 0.0000000 0.2580000 0.2420000 0.2580000 0.0000000 0.0000000 0.0000000 0.2580000 0.2580000 0.2580000 0.0000000 0.0000000 0.0160000 0.2580000 0.2580000 0.2420000 0.0160000 0.0000000 0.0000000 0.2420000 0.2580000 0.2580000 0.0000000 0.0160000 0.0000000 0.2580000 0.2420000 0.2580000 0.0000000 0.0000000 0.0160000 0.2580000 0.2580000 0.2420000 0.0000000 0.0000000 0.0000000 0.2580000 0.2580000 0.2580000 0.0000000 0.0000000 0.0160000 0.2580000 0.2580000 0.2420000 0.0000000 0.0160000 0.0000000 0.2580000 0.2420000 0.2580000 0.0160000 0.0000000 0.0000000 0.2420000 0.2580000 0.2580000 0.0000000 0.0000000 0.0000000 0.2580000 0.2580000 0.2580000 0.0000000 0.0000000 0.0160000 0.2580000 0.2580000 0.2420000 0.0000000 0.0160000 0.0000000 0.2580000 0.2420000 0.2580000 0.0000000 0.0000000 0.0000000 0.2580000 0.2580000 0.2580000 0.0160000 0.0000000 0.0000000 0.2420000 0.2580000 0.2580000 0.0000000 0.0000000 0.0000000 0.2580000 0.2580000 0.2580000 0.0000000 0.0160000 0.0000000 0.2580000 0.2420000 0.2580000 0.0000000 0.0000000 0.0160000 0.2580000 0.2580000 0.2420000 0.0160000 0.0000000 0.0000000 0.2420000 0.2580000 0.2580000 tnons412 0.0000000 0.0000000 0.0000000 0.2580000 0.2580000 0.2580000 0.0000000 0.0160000 0.0000000 0.2580000 0.2420000 0.2580000 0.0160000 0.0000000 0.0000000 0.2420000 0.2580000 0.2580000 0.0000000 0.0000000 0.0160000 0.2580000 0.2580000 0.2420000 0.0160000 0.0000000 0.0000000 0.2420000 0.2580000 0.2580000 0.0000000 0.0160000 0.0000000 0.2580000 0.2420000 0.2580000 0.0000000 0.0000000 0.0000000 0.2580000 0.2580000 0.2580000 0.0000000 0.0000000 0.0160000 0.2580000 0.2580000 0.2420000 0.0160000 0.0000000 0.0000000 0.2420000 0.2580000 0.2580000 0.0000000 0.0160000 0.0000000 0.2580000 0.2420000 0.2580000 0.0000000 0.0000000 0.0160000 0.2580000 0.2580000 0.2420000 0.0000000 0.0000000 0.0000000 0.2580000 0.2580000 0.2580000 0.0000000 0.0000000 0.0160000 0.2580000 0.2580000 0.2420000 0.0000000 0.0160000 0.0000000 0.2580000 0.2420000 0.2580000 0.0160000 0.0000000 0.0000000 0.2420000 0.2580000 0.2580000 0.0000000 0.0000000 0.0000000 0.2580000 0.2580000 0.2580000 0.0000000 0.0000000 0.0160000 0.2580000 0.2580000 0.2420000 0.0000000 0.0160000 0.0000000 0.2580000 0.2420000 0.2580000 0.0000000 0.0000000 0.0000000 0.2580000 0.2580000 0.2580000 0.0160000 0.0000000 0.0000000 0.2420000 0.2580000 0.2580000 0.0000000 0.0000000 0.0000000 0.2580000 0.2580000 0.2580000 0.0000000 0.0160000 0.0000000 0.2580000 0.2420000 0.2580000 0.0000000 0.0000000 0.0160000 0.2580000 0.2580000 0.2420000 0.0160000 0.0000000 0.0000000 0.2420000 0.2580000 0.2580000 tnons421 0.0000000 0.0000000 0.0000000 0.2582000 0.2582000 0.2582000 0.0000000 0.0164000 0.0000000 0.2582000 0.2418000 0.2582000 0.0164000 -0.0000000 0.0000000 0.2418000 0.2582000 0.2582000 0.0000000 -0.0000000 0.0164000 0.2582000 0.2582000 0.2418000 0.0164000 0.0000000 0.0000000 0.2418000 0.2582000 0.2582000 0.0000000 0.0164000 0.0000000 0.2582000 0.2418000 0.2582000 0.0000000 -0.0000000 0.0000000 0.2582000 0.2582000 0.2582000 0.0000000 -0.0000000 0.0164000 0.2582000 0.2582000 0.2418000 0.0164000 0.0000000 0.0000000 0.2418000 0.2582000 0.2582000 0.0000000 0.0164000 0.0000000 0.2582000 0.2418000 0.2582000 0.0000000 -0.0000000 0.0164000 0.2582000 0.2582000 0.2418000 0.0000000 -0.0000000 0.0000000 0.2582000 0.2582000 0.2582000 0.0000000 0.0000000 0.0164000 0.2582000 0.2582000 0.2418000 0.0000000 0.0164000 0.0000000 0.2582000 0.2418000 0.2582000 0.0164000 -0.0000000 0.0000000 0.2418000 0.2582000 0.2582000 0.0000000 -0.0000000 0.0000000 0.2582000 0.2582000 0.2582000 0.0000000 0.0000000 0.0164000 0.2582000 0.2582000 0.2418000 0.0000000 0.0164000 0.0000000 0.2582000 0.2418000 0.2582000 0.0000000 -0.0000000 0.0000000 0.2582000 0.2582000 0.2582000 0.0164000 -0.0000000 0.0000000 0.2418000 0.2582000 0.2582000 0.0000000 0.0000000 0.0000000 0.2582000 0.2582000 0.2582000 0.0000000 0.0164000 0.0000000 0.2582000 0.2418000 0.2582000 0.0000000 -0.0000000 0.0164000 0.2582000 0.2582000 0.2418000 0.0164000 -0.0000000 0.0000000 0.2418000 0.2582000 0.2582000 tnons422 0.0000000 0.0000000 0.0000000 0.2582000 0.2582000 0.2582000 0.0000000 0.0164000 0.0000000 0.2582000 0.2418000 0.2582000 0.0164000 -0.0000000 0.0000000 0.2418000 0.2582000 0.2582000 0.0000000 -0.0000000 0.0164000 0.2582000 0.2582000 0.2418000 0.0164000 0.0000000 0.0000000 0.2418000 0.2582000 0.2582000 0.0000000 0.0164000 0.0000000 0.2582000 0.2418000 0.2582000 0.0000000 -0.0000000 0.0000000 0.2582000 0.2582000 0.2582000 0.0000000 -0.0000000 0.0164000 0.2582000 0.2582000 0.2418000 0.0164000 0.0000000 0.0000000 0.2418000 0.2582000 0.2582000 0.0000000 0.0164000 0.0000000 0.2582000 0.2418000 0.2582000 0.0000000 -0.0000000 0.0164000 0.2582000 0.2582000 0.2418000 0.0000000 -0.0000000 0.0000000 0.2582000 0.2582000 0.2582000 0.0000000 0.0000000 0.0164000 0.2582000 0.2582000 0.2418000 0.0000000 0.0164000 0.0000000 0.2582000 0.2418000 0.2582000 0.0164000 -0.0000000 0.0000000 0.2418000 0.2582000 0.2582000 0.0000000 -0.0000000 0.0000000 0.2582000 0.2582000 0.2582000 0.0000000 0.0000000 0.0164000 0.2582000 0.2582000 0.2418000 0.0000000 0.0164000 0.0000000 0.2582000 0.2418000 0.2582000 0.0000000 -0.0000000 0.0000000 0.2582000 0.2582000 0.2582000 0.0164000 -0.0000000 0.0000000 0.2418000 0.2582000 0.2582000 0.0000000 0.0000000 0.0000000 0.2582000 0.2582000 0.2582000 0.0000000 0.0164000 0.0000000 0.2582000 0.2418000 0.2582000 0.0000000 -0.0000000 0.0164000 0.2582000 0.2582000 0.2418000 0.0164000 -0.0000000 0.0000000 0.2418000 0.2582000 0.2582000 tnons431 0.0000000 0.0000000 0.0000000 0.2584000 0.2584000 0.2584000 0.0000000 0.0168000 0.0000000 0.2584000 0.2416000 0.2584000 0.0168000 0.0000000 0.0000000 0.2416000 0.2584000 0.2584000 0.0000000 0.0000000 0.0168000 0.2584000 0.2584000 0.2416000 0.0168000 0.0000000 0.0000000 0.2416000 0.2584000 0.2584000 0.0000000 0.0168000 0.0000000 0.2584000 0.2416000 0.2584000 0.0000000 0.0000000 0.0000000 0.2584000 0.2584000 0.2584000 0.0000000 0.0000000 0.0168000 0.2584000 0.2584000 0.2416000 0.0168000 0.0000000 0.0000000 0.2416000 0.2584000 0.2584000 0.0000000 0.0168000 0.0000000 0.2584000 0.2416000 0.2584000 0.0000000 0.0000000 0.0168000 0.2584000 0.2584000 0.2416000 0.0000000 0.0000000 0.0000000 0.2584000 0.2584000 0.2584000 0.0000000 0.0000000 0.0168000 0.2584000 0.2584000 0.2416000 0.0000000 0.0168000 0.0000000 0.2584000 0.2416000 0.2584000 0.0168000 0.0000000 0.0000000 0.2416000 0.2584000 0.2584000 0.0000000 0.0000000 0.0000000 0.2584000 0.2584000 0.2584000 0.0000000 0.0000000 0.0168000 0.2584000 0.2584000 0.2416000 0.0000000 0.0168000 0.0000000 0.2584000 0.2416000 0.2584000 0.0000000 0.0000000 0.0000000 0.2584000 0.2584000 0.2584000 0.0168000 0.0000000 0.0000000 0.2416000 0.2584000 0.2584000 0.0000000 0.0000000 0.0000000 0.2584000 0.2584000 0.2584000 0.0000000 0.0168000 0.0000000 0.2584000 0.2416000 0.2584000 0.0000000 0.0000000 0.0168000 0.2584000 0.2584000 0.2416000 0.0168000 0.0000000 0.0000000 0.2416000 0.2584000 0.2584000 tnons432 0.0000000 0.0000000 0.0000000 0.2584000 0.2584000 0.2584000 0.0000000 0.0168000 0.0000000 0.2584000 0.2416000 0.2584000 0.0168000 0.0000000 0.0000000 0.2416000 0.2584000 0.2584000 0.0000000 0.0000000 0.0168000 0.2584000 0.2584000 0.2416000 0.0168000 0.0000000 0.0000000 0.2416000 0.2584000 0.2584000 0.0000000 0.0168000 0.0000000 0.2584000 0.2416000 0.2584000 0.0000000 0.0000000 0.0000000 0.2584000 0.2584000 0.2584000 0.0000000 0.0000000 0.0168000 0.2584000 0.2584000 0.2416000 0.0168000 0.0000000 0.0000000 0.2416000 0.2584000 0.2584000 0.0000000 0.0168000 0.0000000 0.2584000 0.2416000 0.2584000 0.0000000 0.0000000 0.0168000 0.2584000 0.2584000 0.2416000 0.0000000 0.0000000 0.0000000 0.2584000 0.2584000 0.2584000 0.0000000 0.0000000 0.0168000 0.2584000 0.2584000 0.2416000 0.0000000 0.0168000 0.0000000 0.2584000 0.2416000 0.2584000 0.0168000 0.0000000 0.0000000 0.2416000 0.2584000 0.2584000 0.0000000 0.0000000 0.0000000 0.2584000 0.2584000 0.2584000 0.0000000 0.0000000 0.0168000 0.2584000 0.2584000 0.2416000 0.0000000 0.0168000 0.0000000 0.2584000 0.2416000 0.2584000 0.0000000 0.0000000 0.0000000 0.2584000 0.2584000 0.2584000 0.0168000 0.0000000 0.0000000 0.2416000 0.2584000 0.2584000 0.0000000 0.0000000 0.0000000 0.2584000 0.2584000 0.2584000 0.0000000 0.0168000 0.0000000 0.2584000 0.2416000 0.2584000 0.0000000 0.0000000 0.0168000 0.2584000 0.2584000 0.2416000 0.0168000 0.0000000 0.0000000 0.2416000 0.2584000 0.2584000 tnons441 0.0000000 0.0000000 0.0000000 0.2586000 0.2586000 0.2586000 0.0000000 0.0172000 0.0000000 0.2586000 0.2414000 0.2586000 0.0172000 0.0000000 0.0000000 0.2414000 0.2586000 0.2586000 0.0000000 0.0000000 0.0172000 0.2586000 0.2586000 0.2414000 0.0172000 0.0000000 0.0000000 0.2414000 0.2586000 0.2586000 0.0000000 0.0172000 0.0000000 0.2586000 0.2414000 0.2586000 0.0000000 0.0000000 0.0000000 0.2586000 0.2586000 0.2586000 0.0000000 0.0000000 0.0172000 0.2586000 0.2586000 0.2414000 0.0172000 0.0000000 0.0000000 0.2414000 0.2586000 0.2586000 0.0000000 0.0172000 0.0000000 0.2586000 0.2414000 0.2586000 0.0000000 0.0000000 0.0172000 0.2586000 0.2586000 0.2414000 0.0000000 0.0000000 0.0000000 0.2586000 0.2586000 0.2586000 0.0000000 0.0000000 0.0172000 0.2586000 0.2586000 0.2414000 0.0000000 0.0172000 0.0000000 0.2586000 0.2414000 0.2586000 0.0172000 0.0000000 0.0000000 0.2414000 0.2586000 0.2586000 0.0000000 0.0000000 0.0000000 0.2586000 0.2586000 0.2586000 0.0000000 0.0000000 0.0172000 0.2586000 0.2586000 0.2414000 0.0000000 0.0172000 0.0000000 0.2586000 0.2414000 0.2586000 0.0000000 0.0000000 0.0000000 0.2586000 0.2586000 0.2586000 0.0172000 0.0000000 0.0000000 0.2414000 0.2586000 0.2586000 0.0000000 0.0000000 0.0000000 0.2586000 0.2586000 0.2586000 0.0000000 0.0172000 0.0000000 0.2586000 0.2414000 0.2586000 0.0000000 0.0000000 0.0172000 0.2586000 0.2586000 0.2414000 0.0172000 0.0000000 0.0000000 0.2414000 0.2586000 0.2586000 tnons442 0.0000000 0.0000000 0.0000000 0.2586000 0.2586000 0.2586000 0.0000000 0.0172000 0.0000000 0.2586000 0.2414000 0.2586000 0.0172000 0.0000000 0.0000000 0.2414000 0.2586000 0.2586000 0.0000000 0.0000000 0.0172000 0.2586000 0.2586000 0.2414000 0.0172000 0.0000000 0.0000000 0.2414000 0.2586000 0.2586000 0.0000000 0.0172000 0.0000000 0.2586000 0.2414000 0.2586000 0.0000000 0.0000000 0.0000000 0.2586000 0.2586000 0.2586000 0.0000000 0.0000000 0.0172000 0.2586000 0.2586000 0.2414000 0.0172000 0.0000000 0.0000000 0.2414000 0.2586000 0.2586000 0.0000000 0.0172000 0.0000000 0.2586000 0.2414000 0.2586000 0.0000000 0.0000000 0.0172000 0.2586000 0.2586000 0.2414000 0.0000000 0.0000000 0.0000000 0.2586000 0.2586000 0.2586000 0.0000000 0.0000000 0.0172000 0.2586000 0.2586000 0.2414000 0.0000000 0.0172000 0.0000000 0.2586000 0.2414000 0.2586000 0.0172000 0.0000000 0.0000000 0.2414000 0.2586000 0.2586000 0.0000000 0.0000000 0.0000000 0.2586000 0.2586000 0.2586000 0.0000000 0.0000000 0.0172000 0.2586000 0.2586000 0.2414000 0.0000000 0.0172000 0.0000000 0.2586000 0.2414000 0.2586000 0.0000000 0.0000000 0.0000000 0.2586000 0.2586000 0.2586000 0.0172000 0.0000000 0.0000000 0.2414000 0.2586000 0.2586000 0.0000000 0.0000000 0.0000000 0.2586000 0.2586000 0.2586000 0.0000000 0.0172000 0.0000000 0.2586000 0.2414000 0.2586000 0.0000000 0.0000000 0.0172000 0.2586000 0.2586000 0.2414000 0.0172000 0.0000000 0.0000000 0.2414000 0.2586000 0.2586000 tnons451 0.0000000 0.0000000 0.0000000 0.2588000 0.2588000 0.2588000 0.0000000 0.0176000 0.0000000 0.2588000 0.2412000 0.2588000 0.0176000 0.0000000 0.0000000 0.2412000 0.2588000 0.2588000 0.0000000 0.0000000 0.0176000 0.2588000 0.2588000 0.2412000 0.0176000 0.0000000 0.0000000 0.2412000 0.2588000 0.2588000 0.0000000 0.0176000 0.0000000 0.2588000 0.2412000 0.2588000 0.0000000 0.0000000 0.0000000 0.2588000 0.2588000 0.2588000 0.0000000 0.0000000 0.0176000 0.2588000 0.2588000 0.2412000 0.0176000 0.0000000 0.0000000 0.2412000 0.2588000 0.2588000 0.0000000 0.0176000 0.0000000 0.2588000 0.2412000 0.2588000 0.0000000 0.0000000 0.0176000 0.2588000 0.2588000 0.2412000 0.0000000 0.0000000 0.0000000 0.2588000 0.2588000 0.2588000 0.0000000 0.0000000 0.0176000 0.2588000 0.2588000 0.2412000 0.0000000 0.0176000 0.0000000 0.2588000 0.2412000 0.2588000 0.0176000 0.0000000 0.0000000 0.2412000 0.2588000 0.2588000 0.0000000 0.0000000 0.0000000 0.2588000 0.2588000 0.2588000 0.0000000 0.0000000 0.0176000 0.2588000 0.2588000 0.2412000 0.0000000 0.0176000 0.0000000 0.2588000 0.2412000 0.2588000 0.0000000 0.0000000 0.0000000 0.2588000 0.2588000 0.2588000 0.0176000 0.0000000 0.0000000 0.2412000 0.2588000 0.2588000 0.0000000 0.0000000 0.0000000 0.2588000 0.2588000 0.2588000 0.0000000 0.0176000 0.0000000 0.2588000 0.2412000 0.2588000 0.0000000 0.0000000 0.0176000 0.2588000 0.2588000 0.2412000 0.0176000 0.0000000 0.0000000 0.2412000 0.2588000 0.2588000 tnons452 0.0000000 0.0000000 0.0000000 0.2588000 0.2588000 0.2588000 0.0000000 0.0176000 0.0000000 0.2588000 0.2412000 0.2588000 0.0176000 0.0000000 0.0000000 0.2412000 0.2588000 0.2588000 0.0000000 0.0000000 0.0176000 0.2588000 0.2588000 0.2412000 0.0176000 0.0000000 0.0000000 0.2412000 0.2588000 0.2588000 0.0000000 0.0176000 0.0000000 0.2588000 0.2412000 0.2588000 0.0000000 0.0000000 0.0000000 0.2588000 0.2588000 0.2588000 0.0000000 0.0000000 0.0176000 0.2588000 0.2588000 0.2412000 0.0176000 0.0000000 0.0000000 0.2412000 0.2588000 0.2588000 0.0000000 0.0176000 0.0000000 0.2588000 0.2412000 0.2588000 0.0000000 0.0000000 0.0176000 0.2588000 0.2588000 0.2412000 0.0000000 0.0000000 0.0000000 0.2588000 0.2588000 0.2588000 0.0000000 0.0000000 0.0176000 0.2588000 0.2588000 0.2412000 0.0000000 0.0176000 0.0000000 0.2588000 0.2412000 0.2588000 0.0176000 0.0000000 0.0000000 0.2412000 0.2588000 0.2588000 0.0000000 0.0000000 0.0000000 0.2588000 0.2588000 0.2588000 0.0000000 0.0000000 0.0176000 0.2588000 0.2588000 0.2412000 0.0000000 0.0176000 0.0000000 0.2588000 0.2412000 0.2588000 0.0000000 0.0000000 0.0000000 0.2588000 0.2588000 0.2588000 0.0176000 0.0000000 0.0000000 0.2412000 0.2588000 0.2588000 0.0000000 0.0000000 0.0000000 0.2588000 0.2588000 0.2588000 0.0000000 0.0176000 0.0000000 0.2588000 0.2412000 0.2588000 0.0000000 0.0000000 0.0176000 0.2588000 0.2588000 0.2412000 0.0176000 0.0000000 0.0000000 0.2412000 0.2588000 0.2588000 tnons461 0.0000000 0.0000000 0.0000000 0.2590000 0.2590000 0.2590000 0.0000000 0.0180000 0.0000000 0.2590000 0.2410000 0.2590000 0.0180000 0.0000000 -0.0000000 0.2410000 0.2590000 0.2590000 -0.0000000 0.0000000 0.0180000 0.2590000 0.2590000 0.2410000 0.0180000 0.0000000 0.0000000 0.2410000 0.2590000 0.2590000 -0.0000000 0.0180000 0.0000000 0.2590000 0.2410000 0.2590000 0.0000000 0.0000000 -0.0000000 0.2590000 0.2590000 0.2590000 0.0000000 0.0000000 0.0180000 0.2590000 0.2590000 0.2410000 0.0180000 0.0000000 0.0000000 0.2410000 0.2590000 0.2590000 -0.0000000 0.0180000 0.0000000 0.2590000 0.2410000 0.2590000 0.0000000 0.0000000 0.0180000 0.2590000 0.2590000 0.2410000 0.0000000 0.0000000 -0.0000000 0.2590000 0.2590000 0.2590000 0.0000000 0.0000000 0.0180000 0.2590000 0.2590000 0.2410000 0.0000000 0.0180000 -0.0000000 0.2590000 0.2410000 0.2590000 0.0180000 0.0000000 0.0000000 0.2410000 0.2590000 0.2590000 -0.0000000 0.0000000 0.0000000 0.2590000 0.2590000 0.2590000 0.0000000 0.0000000 0.0180000 0.2590000 0.2590000 0.2410000 0.0000000 0.0180000 -0.0000000 0.2590000 0.2410000 0.2590000 -0.0000000 0.0000000 0.0000000 0.2590000 0.2590000 0.2590000 0.0180000 0.0000000 0.0000000 0.2410000 0.2590000 0.2590000 0.0000000 0.0000000 0.0000000 0.2590000 0.2590000 0.2590000 0.0000000 0.0180000 0.0000000 0.2590000 0.2410000 0.2590000 -0.0000000 0.0000000 0.0180000 0.2590000 0.2590000 0.2410000 0.0180000 0.0000000 -0.0000000 0.2410000 0.2590000 0.2590000 tnons462 0.0000000 0.0000000 0.0000000 0.2590000 0.2590000 0.2590000 0.0000000 0.0180000 0.0000000 0.2590000 0.2410000 0.2590000 0.0180000 0.0000000 -0.0000000 0.2410000 0.2590000 0.2590000 -0.0000000 0.0000000 0.0180000 0.2590000 0.2590000 0.2410000 0.0180000 0.0000000 0.0000000 0.2410000 0.2590000 0.2590000 -0.0000000 0.0180000 0.0000000 0.2590000 0.2410000 0.2590000 0.0000000 0.0000000 -0.0000000 0.2590000 0.2590000 0.2590000 0.0000000 0.0000000 0.0180000 0.2590000 0.2590000 0.2410000 0.0180000 0.0000000 0.0000000 0.2410000 0.2590000 0.2590000 -0.0000000 0.0180000 0.0000000 0.2590000 0.2410000 0.2590000 0.0000000 0.0000000 0.0180000 0.2590000 0.2590000 0.2410000 0.0000000 0.0000000 -0.0000000 0.2590000 0.2590000 0.2590000 0.0000000 0.0000000 0.0180000 0.2590000 0.2590000 0.2410000 0.0000000 0.0180000 -0.0000000 0.2590000 0.2410000 0.2590000 0.0180000 0.0000000 0.0000000 0.2410000 0.2590000 0.2590000 -0.0000000 0.0000000 0.0000000 0.2590000 0.2590000 0.2590000 0.0000000 0.0000000 0.0180000 0.2590000 0.2590000 0.2410000 0.0000000 0.0180000 -0.0000000 0.2590000 0.2410000 0.2590000 -0.0000000 0.0000000 0.0000000 0.2590000 0.2590000 0.2590000 0.0180000 0.0000000 0.0000000 0.2410000 0.2590000 0.2590000 0.0000000 0.0000000 0.0000000 0.2590000 0.2590000 0.2590000 0.0000000 0.0180000 0.0000000 0.2590000 0.2410000 0.2590000 -0.0000000 0.0000000 0.0180000 0.2590000 0.2590000 0.2410000 0.0180000 0.0000000 -0.0000000 0.2410000 0.2590000 0.2590000 tnons471 0.0000000 0.0000000 0.0000000 0.2592000 0.2592000 0.2592000 0.0000000 0.0184000 0.0000000 0.2592000 0.2408000 0.2592000 0.0184000 0.0000000 -0.0000000 0.2408000 0.2592000 0.2592000 -0.0000000 0.0000000 0.0184000 0.2592000 0.2592000 0.2408000 0.0184000 0.0000000 0.0000000 0.2408000 0.2592000 0.2592000 -0.0000000 0.0184000 0.0000000 0.2592000 0.2408000 0.2592000 0.0000000 0.0000000 -0.0000000 0.2592000 0.2592000 0.2592000 0.0000000 0.0000000 0.0184000 0.2592000 0.2592000 0.2408000 0.0184000 0.0000000 0.0000000 0.2408000 0.2592000 0.2592000 -0.0000000 0.0184000 0.0000000 0.2592000 0.2408000 0.2592000 0.0000000 0.0000000 0.0184000 0.2592000 0.2592000 0.2408000 0.0000000 0.0000000 -0.0000000 0.2592000 0.2592000 0.2592000 0.0000000 0.0000000 0.0184000 0.2592000 0.2592000 0.2408000 0.0000000 0.0184000 -0.0000000 0.2592000 0.2408000 0.2592000 0.0184000 0.0000000 0.0000000 0.2408000 0.2592000 0.2592000 -0.0000000 0.0000000 0.0000000 0.2592000 0.2592000 0.2592000 0.0000000 0.0000000 0.0184000 0.2592000 0.2592000 0.2408000 0.0000000 0.0184000 -0.0000000 0.2592000 0.2408000 0.2592000 -0.0000000 0.0000000 0.0000000 0.2592000 0.2592000 0.2592000 0.0184000 0.0000000 0.0000000 0.2408000 0.2592000 0.2592000 0.0000000 0.0000000 0.0000000 0.2592000 0.2592000 0.2592000 0.0000000 0.0184000 0.0000000 0.2592000 0.2408000 0.2592000 -0.0000000 0.0000000 0.0184000 0.2592000 0.2592000 0.2408000 0.0184000 0.0000000 -0.0000000 0.2408000 0.2592000 0.2592000 tnons472 0.0000000 0.0000000 0.0000000 0.2592000 0.2592000 0.2592000 0.0000000 0.0184000 0.0000000 0.2592000 0.2408000 0.2592000 0.0184000 0.0000000 -0.0000000 0.2408000 0.2592000 0.2592000 -0.0000000 0.0000000 0.0184000 0.2592000 0.2592000 0.2408000 0.0184000 0.0000000 0.0000000 0.2408000 0.2592000 0.2592000 -0.0000000 0.0184000 0.0000000 0.2592000 0.2408000 0.2592000 0.0000000 0.0000000 -0.0000000 0.2592000 0.2592000 0.2592000 0.0000000 0.0000000 0.0184000 0.2592000 0.2592000 0.2408000 0.0184000 0.0000000 0.0000000 0.2408000 0.2592000 0.2592000 -0.0000000 0.0184000 0.0000000 0.2592000 0.2408000 0.2592000 0.0000000 0.0000000 0.0184000 0.2592000 0.2592000 0.2408000 0.0000000 0.0000000 -0.0000000 0.2592000 0.2592000 0.2592000 0.0000000 0.0000000 0.0184000 0.2592000 0.2592000 0.2408000 0.0000000 0.0184000 -0.0000000 0.2592000 0.2408000 0.2592000 0.0184000 0.0000000 0.0000000 0.2408000 0.2592000 0.2592000 -0.0000000 0.0000000 0.0000000 0.2592000 0.2592000 0.2592000 0.0000000 0.0000000 0.0184000 0.2592000 0.2592000 0.2408000 0.0000000 0.0184000 -0.0000000 0.2592000 0.2408000 0.2592000 -0.0000000 0.0000000 0.0000000 0.2592000 0.2592000 0.2592000 0.0184000 0.0000000 0.0000000 0.2408000 0.2592000 0.2592000 0.0000000 0.0000000 0.0000000 0.2592000 0.2592000 0.2592000 0.0000000 0.0184000 0.0000000 0.2592000 0.2408000 0.2592000 -0.0000000 0.0000000 0.0184000 0.2592000 0.2592000 0.2408000 0.0184000 0.0000000 -0.0000000 0.2408000 0.2592000 0.2592000 tnons481 0.0000000 0.0000000 0.0000000 0.2594000 0.2594000 0.2594000 0.0000000 0.0188000 0.0000000 0.2594000 0.2406000 0.2594000 0.0188000 0.0000000 0.0000000 0.2406000 0.2594000 0.2594000 0.0000000 0.0000000 0.0188000 0.2594000 0.2594000 0.2406000 0.0188000 0.0000000 0.0000000 0.2406000 0.2594000 0.2594000 0.0000000 0.0188000 0.0000000 0.2594000 0.2406000 0.2594000 0.0000000 0.0000000 0.0000000 0.2594000 0.2594000 0.2594000 0.0000000 0.0000000 0.0188000 0.2594000 0.2594000 0.2406000 0.0188000 0.0000000 0.0000000 0.2406000 0.2594000 0.2594000 0.0000000 0.0188000 0.0000000 0.2594000 0.2406000 0.2594000 0.0000000 0.0000000 0.0188000 0.2594000 0.2594000 0.2406000 0.0000000 0.0000000 0.0000000 0.2594000 0.2594000 0.2594000 0.0000000 0.0000000 0.0188000 0.2594000 0.2594000 0.2406000 0.0000000 0.0188000 0.0000000 0.2594000 0.2406000 0.2594000 0.0188000 0.0000000 0.0000000 0.2406000 0.2594000 0.2594000 0.0000000 0.0000000 0.0000000 0.2594000 0.2594000 0.2594000 0.0000000 0.0000000 0.0188000 0.2594000 0.2594000 0.2406000 0.0000000 0.0188000 0.0000000 0.2594000 0.2406000 0.2594000 0.0000000 0.0000000 0.0000000 0.2594000 0.2594000 0.2594000 0.0188000 0.0000000 0.0000000 0.2406000 0.2594000 0.2594000 0.0000000 0.0000000 0.0000000 0.2594000 0.2594000 0.2594000 0.0000000 0.0188000 0.0000000 0.2594000 0.2406000 0.2594000 0.0000000 0.0000000 0.0188000 0.2594000 0.2594000 0.2406000 0.0188000 0.0000000 0.0000000 0.2406000 0.2594000 0.2594000 tnons482 0.0000000 0.0000000 0.0000000 0.2594000 0.2594000 0.2594000 0.0000000 0.0188000 0.0000000 0.2594000 0.2406000 0.2594000 0.0188000 0.0000000 0.0000000 0.2406000 0.2594000 0.2594000 0.0000000 0.0000000 0.0188000 0.2594000 0.2594000 0.2406000 0.0188000 0.0000000 0.0000000 0.2406000 0.2594000 0.2594000 0.0000000 0.0188000 0.0000000 0.2594000 0.2406000 0.2594000 0.0000000 0.0000000 0.0000000 0.2594000 0.2594000 0.2594000 0.0000000 0.0000000 0.0188000 0.2594000 0.2594000 0.2406000 0.0188000 0.0000000 0.0000000 0.2406000 0.2594000 0.2594000 0.0000000 0.0188000 0.0000000 0.2594000 0.2406000 0.2594000 0.0000000 0.0000000 0.0188000 0.2594000 0.2594000 0.2406000 0.0000000 0.0000000 0.0000000 0.2594000 0.2594000 0.2594000 0.0000000 0.0000000 0.0188000 0.2594000 0.2594000 0.2406000 0.0000000 0.0188000 0.0000000 0.2594000 0.2406000 0.2594000 0.0188000 0.0000000 0.0000000 0.2406000 0.2594000 0.2594000 0.0000000 0.0000000 0.0000000 0.2594000 0.2594000 0.2594000 0.0000000 0.0000000 0.0188000 0.2594000 0.2594000 0.2406000 0.0000000 0.0188000 0.0000000 0.2594000 0.2406000 0.2594000 0.0000000 0.0000000 0.0000000 0.2594000 0.2594000 0.2594000 0.0188000 0.0000000 0.0000000 0.2406000 0.2594000 0.2594000 0.0000000 0.0000000 0.0000000 0.2594000 0.2594000 0.2594000 0.0000000 0.0188000 0.0000000 0.2594000 0.2406000 0.2594000 0.0000000 0.0000000 0.0188000 0.2594000 0.2594000 0.2406000 0.0188000 0.0000000 0.0000000 0.2406000 0.2594000 0.2594000 tnons491 0.0000000 0.0000000 0.0000000 0.2596000 0.2596000 0.2596000 0.0000000 0.0192000 0.0000000 0.2596000 0.2404000 0.2596000 0.0192000 -0.0000000 0.0000000 0.2404000 0.2596000 0.2596000 0.0000000 -0.0000000 0.0192000 0.2596000 0.2596000 0.2404000 0.0192000 0.0000000 0.0000000 0.2404000 0.2596000 0.2596000 0.0000000 0.0192000 0.0000000 0.2596000 0.2404000 0.2596000 0.0000000 -0.0000000 0.0000000 0.2596000 0.2596000 0.2596000 0.0000000 -0.0000000 0.0192000 0.2596000 0.2596000 0.2404000 0.0192000 0.0000000 0.0000000 0.2404000 0.2596000 0.2596000 0.0000000 0.0192000 0.0000000 0.2596000 0.2404000 0.2596000 0.0000000 -0.0000000 0.0192000 0.2596000 0.2596000 0.2404000 0.0000000 -0.0000000 0.0000000 0.2596000 0.2596000 0.2596000 0.0000000 0.0000000 0.0192000 0.2596000 0.2596000 0.2404000 0.0000000 0.0192000 0.0000000 0.2596000 0.2404000 0.2596000 0.0192000 -0.0000000 0.0000000 0.2404000 0.2596000 0.2596000 0.0000000 -0.0000000 0.0000000 0.2596000 0.2596000 0.2596000 0.0000000 0.0000000 0.0192000 0.2596000 0.2596000 0.2404000 0.0000000 0.0192000 0.0000000 0.2596000 0.2404000 0.2596000 0.0000000 -0.0000000 0.0000000 0.2596000 0.2596000 0.2596000 0.0192000 -0.0000000 0.0000000 0.2404000 0.2596000 0.2596000 0.0000000 0.0000000 0.0000000 0.2596000 0.2596000 0.2596000 0.0000000 0.0192000 0.0000000 0.2596000 0.2404000 0.2596000 0.0000000 -0.0000000 0.0192000 0.2596000 0.2596000 0.2404000 0.0192000 -0.0000000 0.0000000 0.2404000 0.2596000 0.2596000 tnons492 0.0000000 0.0000000 0.0000000 0.2596000 0.2596000 0.2596000 0.0000000 0.0192000 0.0000000 0.2596000 0.2404000 0.2596000 0.0192000 -0.0000000 0.0000000 0.2404000 0.2596000 0.2596000 0.0000000 -0.0000000 0.0192000 0.2596000 0.2596000 0.2404000 0.0192000 0.0000000 0.0000000 0.2404000 0.2596000 0.2596000 0.0000000 0.0192000 0.0000000 0.2596000 0.2404000 0.2596000 0.0000000 -0.0000000 0.0000000 0.2596000 0.2596000 0.2596000 0.0000000 -0.0000000 0.0192000 0.2596000 0.2596000 0.2404000 0.0192000 0.0000000 0.0000000 0.2404000 0.2596000 0.2596000 0.0000000 0.0192000 0.0000000 0.2596000 0.2404000 0.2596000 0.0000000 -0.0000000 0.0192000 0.2596000 0.2596000 0.2404000 0.0000000 -0.0000000 0.0000000 0.2596000 0.2596000 0.2596000 0.0000000 0.0000000 0.0192000 0.2596000 0.2596000 0.2404000 0.0000000 0.0192000 0.0000000 0.2596000 0.2404000 0.2596000 0.0192000 -0.0000000 0.0000000 0.2404000 0.2596000 0.2596000 0.0000000 -0.0000000 0.0000000 0.2596000 0.2596000 0.2596000 0.0000000 0.0000000 0.0192000 0.2596000 0.2596000 0.2404000 0.0000000 0.0192000 0.0000000 0.2596000 0.2404000 0.2596000 0.0000000 -0.0000000 0.0000000 0.2596000 0.2596000 0.2596000 0.0192000 -0.0000000 0.0000000 0.2404000 0.2596000 0.2596000 0.0000000 0.0000000 0.0000000 0.2596000 0.2596000 0.2596000 0.0000000 0.0192000 0.0000000 0.2596000 0.2404000 0.2596000 0.0000000 -0.0000000 0.0192000 0.2596000 0.2596000 0.2404000 0.0192000 -0.0000000 0.0000000 0.2404000 0.2596000 0.2596000 tnons501 0.0000000 0.0000000 0.0000000 0.2598000 0.2598000 0.2598000 0.0000000 0.0196000 0.0000000 0.2598000 0.2402000 0.2598000 0.0196000 -0.0000000 0.0000000 0.2402000 0.2598000 0.2598000 0.0000000 -0.0000000 0.0196000 0.2598000 0.2598000 0.2402000 0.0196000 0.0000000 0.0000000 0.2402000 0.2598000 0.2598000 0.0000000 0.0196000 0.0000000 0.2598000 0.2402000 0.2598000 0.0000000 -0.0000000 0.0000000 0.2598000 0.2598000 0.2598000 0.0000000 -0.0000000 0.0196000 0.2598000 0.2598000 0.2402000 0.0196000 0.0000000 0.0000000 0.2402000 0.2598000 0.2598000 0.0000000 0.0196000 0.0000000 0.2598000 0.2402000 0.2598000 0.0000000 -0.0000000 0.0196000 0.2598000 0.2598000 0.2402000 0.0000000 -0.0000000 0.0000000 0.2598000 0.2598000 0.2598000 0.0000000 0.0000000 0.0196000 0.2598000 0.2598000 0.2402000 0.0000000 0.0196000 0.0000000 0.2598000 0.2402000 0.2598000 0.0196000 -0.0000000 0.0000000 0.2402000 0.2598000 0.2598000 0.0000000 -0.0000000 0.0000000 0.2598000 0.2598000 0.2598000 0.0000000 0.0000000 0.0196000 0.2598000 0.2598000 0.2402000 0.0000000 0.0196000 0.0000000 0.2598000 0.2402000 0.2598000 0.0000000 -0.0000000 0.0000000 0.2598000 0.2598000 0.2598000 0.0196000 -0.0000000 0.0000000 0.2402000 0.2598000 0.2598000 0.0000000 0.0000000 0.0000000 0.2598000 0.2598000 0.2598000 0.0000000 0.0196000 0.0000000 0.2598000 0.2402000 0.2598000 0.0000000 -0.0000000 0.0196000 0.2598000 0.2598000 0.2402000 0.0196000 -0.0000000 0.0000000 0.2402000 0.2598000 0.2598000 tnons502 0.0000000 0.0000000 0.0000000 0.2598000 0.2598000 0.2598000 0.0000000 0.0196000 0.0000000 0.2598000 0.2402000 0.2598000 0.0196000 -0.0000000 0.0000000 0.2402000 0.2598000 0.2598000 0.0000000 -0.0000000 0.0196000 0.2598000 0.2598000 0.2402000 0.0196000 0.0000000 0.0000000 0.2402000 0.2598000 0.2598000 0.0000000 0.0196000 0.0000000 0.2598000 0.2402000 0.2598000 0.0000000 -0.0000000 0.0000000 0.2598000 0.2598000 0.2598000 0.0000000 -0.0000000 0.0196000 0.2598000 0.2598000 0.2402000 0.0196000 0.0000000 0.0000000 0.2402000 0.2598000 0.2598000 0.0000000 0.0196000 0.0000000 0.2598000 0.2402000 0.2598000 0.0000000 -0.0000000 0.0196000 0.2598000 0.2598000 0.2402000 0.0000000 -0.0000000 0.0000000 0.2598000 0.2598000 0.2598000 0.0000000 0.0000000 0.0196000 0.2598000 0.2598000 0.2402000 0.0000000 0.0196000 0.0000000 0.2598000 0.2402000 0.2598000 0.0196000 -0.0000000 0.0000000 0.2402000 0.2598000 0.2598000 0.0000000 -0.0000000 0.0000000 0.2598000 0.2598000 0.2598000 0.0000000 0.0000000 0.0196000 0.2598000 0.2598000 0.2402000 0.0000000 0.0196000 0.0000000 0.2598000 0.2402000 0.2598000 0.0000000 -0.0000000 0.0000000 0.2598000 0.2598000 0.2598000 0.0196000 -0.0000000 0.0000000 0.2402000 0.2598000 0.2598000 0.0000000 0.0000000 0.0000000 0.2598000 0.2598000 0.2598000 0.0000000 0.0196000 0.0000000 0.2598000 0.2402000 0.2598000 0.0000000 -0.0000000 0.0196000 0.2598000 0.2598000 0.2402000 0.0196000 -0.0000000 0.0000000 0.2402000 0.2598000 0.2598000 tnons511 0.0000000 0.0000000 0.0000000 0.2600000 0.2600000 0.2600000 0.0000000 0.0200000 0.0000000 0.2600000 0.2400000 0.2600000 0.0200000 0.0000000 0.0000000 0.2400000 0.2600000 0.2600000 0.0000000 0.0000000 0.0200000 0.2600000 0.2600000 0.2400000 0.0200000 0.0000000 0.0000000 0.2400000 0.2600000 0.2600000 0.0000000 0.0200000 0.0000000 0.2600000 0.2400000 0.2600000 0.0000000 0.0000000 0.0000000 0.2600000 0.2600000 0.2600000 0.0000000 0.0000000 0.0200000 0.2600000 0.2600000 0.2400000 0.0200000 0.0000000 0.0000000 0.2400000 0.2600000 0.2600000 0.0000000 0.0200000 0.0000000 0.2600000 0.2400000 0.2600000 0.0000000 0.0000000 0.0200000 0.2600000 0.2600000 0.2400000 0.0000000 0.0000000 0.0000000 0.2600000 0.2600000 0.2600000 0.0000000 0.0000000 0.0200000 0.2600000 0.2600000 0.2400000 0.0000000 0.0200000 0.0000000 0.2600000 0.2400000 0.2600000 0.0200000 0.0000000 0.0000000 0.2400000 0.2600000 0.2600000 0.0000000 0.0000000 0.0000000 0.2600000 0.2600000 0.2600000 0.0000000 0.0000000 0.0200000 0.2600000 0.2600000 0.2400000 0.0000000 0.0200000 0.0000000 0.2600000 0.2400000 0.2600000 0.0000000 0.0000000 0.0000000 0.2600000 0.2600000 0.2600000 0.0200000 0.0000000 0.0000000 0.2400000 0.2600000 0.2600000 0.0000000 0.0000000 0.0000000 0.2600000 0.2600000 0.2600000 0.0000000 0.0200000 0.0000000 0.2600000 0.2400000 0.2600000 0.0000000 0.0000000 0.0200000 0.2600000 0.2600000 0.2400000 0.0200000 0.0000000 0.0000000 0.2400000 0.2600000 0.2600000 tnons512 0.0000000 0.0000000 0.0000000 0.2600000 0.2600000 0.2600000 0.0000000 0.0200000 0.0000000 0.2600000 0.2400000 0.2600000 0.0200000 0.0000000 0.0000000 0.2400000 0.2600000 0.2600000 0.0000000 0.0000000 0.0200000 0.2600000 0.2600000 0.2400000 0.0200000 0.0000000 0.0000000 0.2400000 0.2600000 0.2600000 0.0000000 0.0200000 0.0000000 0.2600000 0.2400000 0.2600000 0.0000000 0.0000000 0.0000000 0.2600000 0.2600000 0.2600000 0.0000000 0.0000000 0.0200000 0.2600000 0.2600000 0.2400000 0.0200000 0.0000000 0.0000000 0.2400000 0.2600000 0.2600000 0.0000000 0.0200000 0.0000000 0.2600000 0.2400000 0.2600000 0.0000000 0.0000000 0.0200000 0.2600000 0.2600000 0.2400000 0.0000000 0.0000000 0.0000000 0.2600000 0.2600000 0.2600000 0.0000000 0.0000000 0.0200000 0.2600000 0.2600000 0.2400000 0.0000000 0.0200000 0.0000000 0.2600000 0.2400000 0.2600000 0.0200000 0.0000000 0.0000000 0.2400000 0.2600000 0.2600000 0.0000000 0.0000000 0.0000000 0.2600000 0.2600000 0.2600000 0.0000000 0.0000000 0.0200000 0.2600000 0.2600000 0.2400000 0.0000000 0.0200000 0.0000000 0.2600000 0.2400000 0.2600000 0.0000000 0.0000000 0.0000000 0.2600000 0.2600000 0.2600000 0.0200000 0.0000000 0.0000000 0.2400000 0.2600000 0.2600000 0.0000000 0.0000000 0.0000000 0.2600000 0.2600000 0.2600000 0.0000000 0.0200000 0.0000000 0.2600000 0.2400000 0.2600000 0.0000000 0.0000000 0.0200000 0.2600000 0.2600000 0.2400000 0.0200000 0.0000000 0.0000000 0.2400000 0.2600000 0.2600000 tnons521 0.0000000 0.0000000 0.0000000 0.2602000 0.2602000 0.2602000 0.0000000 0.0204000 0.0000000 0.2602000 0.2398000 0.2602000 0.0204000 0.0000000 0.0000000 0.2398000 0.2602000 0.2602000 0.0000000 0.0000000 0.0204000 0.2602000 0.2602000 0.2398000 0.0204000 0.0000000 0.0000000 0.2398000 0.2602000 0.2602000 0.0000000 0.0204000 0.0000000 0.2602000 0.2398000 0.2602000 0.0000000 0.0000000 0.0000000 0.2602000 0.2602000 0.2602000 0.0000000 0.0000000 0.0204000 0.2602000 0.2602000 0.2398000 0.0204000 0.0000000 0.0000000 0.2398000 0.2602000 0.2602000 0.0000000 0.0204000 0.0000000 0.2602000 0.2398000 0.2602000 0.0000000 0.0000000 0.0204000 0.2602000 0.2602000 0.2398000 0.0000000 0.0000000 0.0000000 0.2602000 0.2602000 0.2602000 0.0000000 0.0000000 0.0204000 0.2602000 0.2602000 0.2398000 0.0000000 0.0204000 0.0000000 0.2602000 0.2398000 0.2602000 0.0204000 0.0000000 0.0000000 0.2398000 0.2602000 0.2602000 0.0000000 0.0000000 0.0000000 0.2602000 0.2602000 0.2602000 0.0000000 0.0000000 0.0204000 0.2602000 0.2602000 0.2398000 0.0000000 0.0204000 0.0000000 0.2602000 0.2398000 0.2602000 0.0000000 0.0000000 0.0000000 0.2602000 0.2602000 0.2602000 0.0204000 0.0000000 0.0000000 0.2398000 0.2602000 0.2602000 0.0000000 0.0000000 0.0000000 0.2602000 0.2602000 0.2602000 0.0000000 0.0204000 0.0000000 0.2602000 0.2398000 0.2602000 0.0000000 0.0000000 0.0204000 0.2602000 0.2602000 0.2398000 0.0204000 0.0000000 0.0000000 0.2398000 0.2602000 0.2602000 tnons522 0.0000000 0.0000000 0.0000000 0.2602000 0.2602000 0.2602000 0.0000000 0.0204000 0.0000000 0.2602000 0.2398000 0.2602000 0.0204000 0.0000000 0.0000000 0.2398000 0.2602000 0.2602000 0.0000000 0.0000000 0.0204000 0.2602000 0.2602000 0.2398000 0.0204000 0.0000000 0.0000000 0.2398000 0.2602000 0.2602000 0.0000000 0.0204000 0.0000000 0.2602000 0.2398000 0.2602000 0.0000000 0.0000000 0.0000000 0.2602000 0.2602000 0.2602000 0.0000000 0.0000000 0.0204000 0.2602000 0.2602000 0.2398000 0.0204000 0.0000000 0.0000000 0.2398000 0.2602000 0.2602000 0.0000000 0.0204000 0.0000000 0.2602000 0.2398000 0.2602000 0.0000000 0.0000000 0.0204000 0.2602000 0.2602000 0.2398000 0.0000000 0.0000000 0.0000000 0.2602000 0.2602000 0.2602000 0.0000000 0.0000000 0.0204000 0.2602000 0.2602000 0.2398000 0.0000000 0.0204000 0.0000000 0.2602000 0.2398000 0.2602000 0.0204000 0.0000000 0.0000000 0.2398000 0.2602000 0.2602000 0.0000000 0.0000000 0.0000000 0.2602000 0.2602000 0.2602000 0.0000000 0.0000000 0.0204000 0.2602000 0.2602000 0.2398000 0.0000000 0.0204000 0.0000000 0.2602000 0.2398000 0.2602000 0.0000000 0.0000000 0.0000000 0.2602000 0.2602000 0.2602000 0.0204000 0.0000000 0.0000000 0.2398000 0.2602000 0.2602000 0.0000000 0.0000000 0.0000000 0.2602000 0.2602000 0.2602000 0.0000000 0.0204000 0.0000000 0.2602000 0.2398000 0.2602000 0.0000000 0.0000000 0.0204000 0.2602000 0.2602000 0.2398000 0.0204000 0.0000000 0.0000000 0.2398000 0.2602000 0.2602000 tnons531 0.0000000 0.0000000 0.0000000 0.2604000 0.2604000 0.2604000 0.0000000 0.0208000 0.0000000 0.2604000 0.2396000 0.2604000 0.0208000 -0.0000000 0.0000000 0.2396000 0.2604000 0.2604000 0.0000000 -0.0000000 0.0208000 0.2604000 0.2604000 0.2396000 0.0208000 0.0000000 0.0000000 0.2396000 0.2604000 0.2604000 0.0000000 0.0208000 0.0000000 0.2604000 0.2396000 0.2604000 0.0000000 -0.0000000 0.0000000 0.2604000 0.2604000 0.2604000 0.0000000 -0.0000000 0.0208000 0.2604000 0.2604000 0.2396000 0.0208000 0.0000000 0.0000000 0.2396000 0.2604000 0.2604000 0.0000000 0.0208000 0.0000000 0.2604000 0.2396000 0.2604000 0.0000000 -0.0000000 0.0208000 0.2604000 0.2604000 0.2396000 0.0000000 -0.0000000 0.0000000 0.2604000 0.2604000 0.2604000 0.0000000 0.0000000 0.0208000 0.2604000 0.2604000 0.2396000 0.0000000 0.0208000 0.0000000 0.2604000 0.2396000 0.2604000 0.0208000 -0.0000000 0.0000000 0.2396000 0.2604000 0.2604000 0.0000000 -0.0000000 0.0000000 0.2604000 0.2604000 0.2604000 0.0000000 0.0000000 0.0208000 0.2604000 0.2604000 0.2396000 0.0000000 0.0208000 0.0000000 0.2604000 0.2396000 0.2604000 0.0000000 -0.0000000 0.0000000 0.2604000 0.2604000 0.2604000 0.0208000 -0.0000000 0.0000000 0.2396000 0.2604000 0.2604000 0.0000000 0.0000000 0.0000000 0.2604000 0.2604000 0.2604000 0.0000000 0.0208000 0.0000000 0.2604000 0.2396000 0.2604000 0.0000000 -0.0000000 0.0208000 0.2604000 0.2604000 0.2396000 0.0208000 -0.0000000 0.0000000 0.2396000 0.2604000 0.2604000 tnons532 0.0000000 0.0000000 0.0000000 0.2604000 0.2604000 0.2604000 0.0000000 0.0208000 0.0000000 0.2604000 0.2396000 0.2604000 0.0208000 -0.0000000 0.0000000 0.2396000 0.2604000 0.2604000 0.0000000 -0.0000000 0.0208000 0.2604000 0.2604000 0.2396000 0.0208000 0.0000000 0.0000000 0.2396000 0.2604000 0.2604000 0.0000000 0.0208000 0.0000000 0.2604000 0.2396000 0.2604000 0.0000000 -0.0000000 0.0000000 0.2604000 0.2604000 0.2604000 0.0000000 -0.0000000 0.0208000 0.2604000 0.2604000 0.2396000 0.0208000 0.0000000 0.0000000 0.2396000 0.2604000 0.2604000 0.0000000 0.0208000 0.0000000 0.2604000 0.2396000 0.2604000 0.0000000 -0.0000000 0.0208000 0.2604000 0.2604000 0.2396000 0.0000000 -0.0000000 0.0000000 0.2604000 0.2604000 0.2604000 0.0000000 0.0000000 0.0208000 0.2604000 0.2604000 0.2396000 0.0000000 0.0208000 0.0000000 0.2604000 0.2396000 0.2604000 0.0208000 -0.0000000 0.0000000 0.2396000 0.2604000 0.2604000 0.0000000 -0.0000000 0.0000000 0.2604000 0.2604000 0.2604000 0.0000000 0.0000000 0.0208000 0.2604000 0.2604000 0.2396000 0.0000000 0.0208000 0.0000000 0.2604000 0.2396000 0.2604000 0.0000000 -0.0000000 0.0000000 0.2604000 0.2604000 0.2604000 0.0208000 -0.0000000 0.0000000 0.2396000 0.2604000 0.2604000 0.0000000 0.0000000 0.0000000 0.2604000 0.2604000 0.2604000 0.0000000 0.0208000 0.0000000 0.2604000 0.2396000 0.2604000 0.0000000 -0.0000000 0.0208000 0.2604000 0.2604000 0.2396000 0.0208000 -0.0000000 0.0000000 0.2396000 0.2604000 0.2604000 tnons541 0.0000000 0.0000000 0.0000000 0.2606000 0.2606000 0.2606000 0.0000000 0.0212000 0.0000000 0.2606000 0.2394000 0.2606000 0.0212000 -0.0000000 0.0000000 0.2394000 0.2606000 0.2606000 0.0000000 -0.0000000 0.0212000 0.2606000 0.2606000 0.2394000 0.0212000 0.0000000 0.0000000 0.2394000 0.2606000 0.2606000 0.0000000 0.0212000 0.0000000 0.2606000 0.2394000 0.2606000 0.0000000 -0.0000000 0.0000000 0.2606000 0.2606000 0.2606000 0.0000000 -0.0000000 0.0212000 0.2606000 0.2606000 0.2394000 0.0212000 0.0000000 0.0000000 0.2394000 0.2606000 0.2606000 0.0000000 0.0212000 0.0000000 0.2606000 0.2394000 0.2606000 0.0000000 -0.0000000 0.0212000 0.2606000 0.2606000 0.2394000 0.0000000 -0.0000000 0.0000000 0.2606000 0.2606000 0.2606000 0.0000000 0.0000000 0.0212000 0.2606000 0.2606000 0.2394000 0.0000000 0.0212000 0.0000000 0.2606000 0.2394000 0.2606000 0.0212000 -0.0000000 0.0000000 0.2394000 0.2606000 0.2606000 0.0000000 -0.0000000 0.0000000 0.2606000 0.2606000 0.2606000 0.0000000 0.0000000 0.0212000 0.2606000 0.2606000 0.2394000 0.0000000 0.0212000 0.0000000 0.2606000 0.2394000 0.2606000 0.0000000 -0.0000000 0.0000000 0.2606000 0.2606000 0.2606000 0.0212000 -0.0000000 0.0000000 0.2394000 0.2606000 0.2606000 0.0000000 0.0000000 0.0000000 0.2606000 0.2606000 0.2606000 0.0000000 0.0212000 0.0000000 0.2606000 0.2394000 0.2606000 0.0000000 -0.0000000 0.0212000 0.2606000 0.2606000 0.2394000 0.0212000 -0.0000000 0.0000000 0.2394000 0.2606000 0.2606000 tnons542 0.0000000 0.0000000 0.0000000 0.2606000 0.2606000 0.2606000 0.0000000 0.0212000 0.0000000 0.2606000 0.2394000 0.2606000 0.0212000 -0.0000000 0.0000000 0.2394000 0.2606000 0.2606000 0.0000000 -0.0000000 0.0212000 0.2606000 0.2606000 0.2394000 0.0212000 0.0000000 0.0000000 0.2394000 0.2606000 0.2606000 0.0000000 0.0212000 0.0000000 0.2606000 0.2394000 0.2606000 0.0000000 -0.0000000 0.0000000 0.2606000 0.2606000 0.2606000 0.0000000 -0.0000000 0.0212000 0.2606000 0.2606000 0.2394000 0.0212000 0.0000000 0.0000000 0.2394000 0.2606000 0.2606000 0.0000000 0.0212000 0.0000000 0.2606000 0.2394000 0.2606000 0.0000000 -0.0000000 0.0212000 0.2606000 0.2606000 0.2394000 0.0000000 -0.0000000 0.0000000 0.2606000 0.2606000 0.2606000 0.0000000 0.0000000 0.0212000 0.2606000 0.2606000 0.2394000 0.0000000 0.0212000 0.0000000 0.2606000 0.2394000 0.2606000 0.0212000 -0.0000000 0.0000000 0.2394000 0.2606000 0.2606000 0.0000000 -0.0000000 0.0000000 0.2606000 0.2606000 0.2606000 0.0000000 0.0000000 0.0212000 0.2606000 0.2606000 0.2394000 0.0000000 0.0212000 0.0000000 0.2606000 0.2394000 0.2606000 0.0000000 -0.0000000 0.0000000 0.2606000 0.2606000 0.2606000 0.0212000 -0.0000000 0.0000000 0.2394000 0.2606000 0.2606000 0.0000000 0.0000000 0.0000000 0.2606000 0.2606000 0.2606000 0.0000000 0.0212000 0.0000000 0.2606000 0.2394000 0.2606000 0.0000000 -0.0000000 0.0212000 0.2606000 0.2606000 0.2394000 0.0212000 -0.0000000 0.0000000 0.2394000 0.2606000 0.2606000 tnons551 0.0000000 0.0000000 0.0000000 0.2608000 0.2608000 0.2608000 0.0000000 0.0216000 0.0000000 0.2608000 0.2392000 0.2608000 0.0216000 0.0000000 0.0000000 0.2392000 0.2608000 0.2608000 0.0000000 0.0000000 0.0216000 0.2608000 0.2608000 0.2392000 0.0216000 0.0000000 0.0000000 0.2392000 0.2608000 0.2608000 0.0000000 0.0216000 0.0000000 0.2608000 0.2392000 0.2608000 0.0000000 0.0000000 0.0000000 0.2608000 0.2608000 0.2608000 0.0000000 0.0000000 0.0216000 0.2608000 0.2608000 0.2392000 0.0216000 0.0000000 0.0000000 0.2392000 0.2608000 0.2608000 0.0000000 0.0216000 0.0000000 0.2608000 0.2392000 0.2608000 0.0000000 0.0000000 0.0216000 0.2608000 0.2608000 0.2392000 0.0000000 0.0000000 0.0000000 0.2608000 0.2608000 0.2608000 0.0000000 0.0000000 0.0216000 0.2608000 0.2608000 0.2392000 0.0000000 0.0216000 0.0000000 0.2608000 0.2392000 0.2608000 0.0216000 0.0000000 0.0000000 0.2392000 0.2608000 0.2608000 0.0000000 0.0000000 0.0000000 0.2608000 0.2608000 0.2608000 0.0000000 0.0000000 0.0216000 0.2608000 0.2608000 0.2392000 0.0000000 0.0216000 0.0000000 0.2608000 0.2392000 0.2608000 0.0000000 0.0000000 0.0000000 0.2608000 0.2608000 0.2608000 0.0216000 0.0000000 0.0000000 0.2392000 0.2608000 0.2608000 0.0000000 0.0000000 0.0000000 0.2608000 0.2608000 0.2608000 0.0000000 0.0216000 0.0000000 0.2608000 0.2392000 0.2608000 0.0000000 0.0000000 0.0216000 0.2608000 0.2608000 0.2392000 0.0216000 0.0000000 0.0000000 0.2392000 0.2608000 0.2608000 tnons552 0.0000000 0.0000000 0.0000000 0.2608000 0.2608000 0.2608000 0.0000000 0.0216000 0.0000000 0.2608000 0.2392000 0.2608000 0.0216000 0.0000000 0.0000000 0.2392000 0.2608000 0.2608000 0.0000000 0.0000000 0.0216000 0.2608000 0.2608000 0.2392000 0.0216000 0.0000000 0.0000000 0.2392000 0.2608000 0.2608000 0.0000000 0.0216000 0.0000000 0.2608000 0.2392000 0.2608000 0.0000000 0.0000000 0.0000000 0.2608000 0.2608000 0.2608000 0.0000000 0.0000000 0.0216000 0.2608000 0.2608000 0.2392000 0.0216000 0.0000000 0.0000000 0.2392000 0.2608000 0.2608000 0.0000000 0.0216000 0.0000000 0.2608000 0.2392000 0.2608000 0.0000000 0.0000000 0.0216000 0.2608000 0.2608000 0.2392000 0.0000000 0.0000000 0.0000000 0.2608000 0.2608000 0.2608000 0.0000000 0.0000000 0.0216000 0.2608000 0.2608000 0.2392000 0.0000000 0.0216000 0.0000000 0.2608000 0.2392000 0.2608000 0.0216000 0.0000000 0.0000000 0.2392000 0.2608000 0.2608000 0.0000000 0.0000000 0.0000000 0.2608000 0.2608000 0.2608000 0.0000000 0.0000000 0.0216000 0.2608000 0.2608000 0.2392000 0.0000000 0.0216000 0.0000000 0.2608000 0.2392000 0.2608000 0.0000000 0.0000000 0.0000000 0.2608000 0.2608000 0.2608000 0.0216000 0.0000000 0.0000000 0.2392000 0.2608000 0.2608000 0.0000000 0.0000000 0.0000000 0.2608000 0.2608000 0.2608000 0.0000000 0.0216000 0.0000000 0.2608000 0.2392000 0.2608000 0.0000000 0.0000000 0.0216000 0.2608000 0.2608000 0.2392000 0.0216000 0.0000000 0.0000000 0.2392000 0.2608000 0.2608000 tnons561 0.0000000 0.0000000 0.0000000 0.2610000 0.2610000 0.2610000 0.0000000 0.0220000 0.0000000 0.2610000 0.2390000 0.2610000 0.0220000 -0.0000000 0.0000000 0.2390000 0.2610000 0.2610000 0.0000000 -0.0000000 0.0220000 0.2610000 0.2610000 0.2390000 0.0220000 0.0000000 0.0000000 0.2390000 0.2610000 0.2610000 0.0000000 0.0220000 0.0000000 0.2610000 0.2390000 0.2610000 0.0000000 -0.0000000 0.0000000 0.2610000 0.2610000 0.2610000 0.0000000 -0.0000000 0.0220000 0.2610000 0.2610000 0.2390000 0.0220000 0.0000000 0.0000000 0.2390000 0.2610000 0.2610000 0.0000000 0.0220000 0.0000000 0.2610000 0.2390000 0.2610000 0.0000000 -0.0000000 0.0220000 0.2610000 0.2610000 0.2390000 0.0000000 -0.0000000 0.0000000 0.2610000 0.2610000 0.2610000 0.0000000 0.0000000 0.0220000 0.2610000 0.2610000 0.2390000 0.0000000 0.0220000 0.0000000 0.2610000 0.2390000 0.2610000 0.0220000 -0.0000000 0.0000000 0.2390000 0.2610000 0.2610000 0.0000000 -0.0000000 0.0000000 0.2610000 0.2610000 0.2610000 0.0000000 0.0000000 0.0220000 0.2610000 0.2610000 0.2390000 0.0000000 0.0220000 0.0000000 0.2610000 0.2390000 0.2610000 0.0000000 -0.0000000 0.0000000 0.2610000 0.2610000 0.2610000 0.0220000 -0.0000000 0.0000000 0.2390000 0.2610000 0.2610000 0.0000000 0.0000000 0.0000000 0.2610000 0.2610000 0.2610000 0.0000000 0.0220000 0.0000000 0.2610000 0.2390000 0.2610000 0.0000000 -0.0000000 0.0220000 0.2610000 0.2610000 0.2390000 0.0220000 -0.0000000 0.0000000 0.2390000 0.2610000 0.2610000 tnons562 0.0000000 0.0000000 0.0000000 0.2610000 0.2610000 0.2610000 0.0000000 0.0220000 0.0000000 0.2610000 0.2390000 0.2610000 0.0220000 -0.0000000 0.0000000 0.2390000 0.2610000 0.2610000 0.0000000 -0.0000000 0.0220000 0.2610000 0.2610000 0.2390000 0.0220000 0.0000000 0.0000000 0.2390000 0.2610000 0.2610000 0.0000000 0.0220000 0.0000000 0.2610000 0.2390000 0.2610000 0.0000000 -0.0000000 0.0000000 0.2610000 0.2610000 0.2610000 0.0000000 -0.0000000 0.0220000 0.2610000 0.2610000 0.2390000 0.0220000 0.0000000 0.0000000 0.2390000 0.2610000 0.2610000 0.0000000 0.0220000 0.0000000 0.2610000 0.2390000 0.2610000 0.0000000 -0.0000000 0.0220000 0.2610000 0.2610000 0.2390000 0.0000000 -0.0000000 0.0000000 0.2610000 0.2610000 0.2610000 0.0000000 0.0000000 0.0220000 0.2610000 0.2610000 0.2390000 0.0000000 0.0220000 0.0000000 0.2610000 0.2390000 0.2610000 0.0220000 -0.0000000 0.0000000 0.2390000 0.2610000 0.2610000 0.0000000 -0.0000000 0.0000000 0.2610000 0.2610000 0.2610000 0.0000000 0.0000000 0.0220000 0.2610000 0.2610000 0.2390000 0.0000000 0.0220000 0.0000000 0.2610000 0.2390000 0.2610000 0.0000000 -0.0000000 0.0000000 0.2610000 0.2610000 0.2610000 0.0220000 -0.0000000 0.0000000 0.2390000 0.2610000 0.2610000 0.0000000 0.0000000 0.0000000 0.2610000 0.2610000 0.2610000 0.0000000 0.0220000 0.0000000 0.2610000 0.2390000 0.2610000 0.0000000 -0.0000000 0.0220000 0.2610000 0.2610000 0.2390000 0.0220000 -0.0000000 0.0000000 0.2390000 0.2610000 0.2610000 tnons571 0.0000000 0.0000000 0.0000000 0.2612000 0.2612000 0.2612000 0.0000000 0.0224000 0.0000000 0.2612000 0.2388000 0.2612000 0.0224000 -0.0000000 0.0000000 0.2388000 0.2612000 0.2612000 0.0000000 -0.0000000 0.0224000 0.2612000 0.2612000 0.2388000 0.0224000 0.0000000 0.0000000 0.2388000 0.2612000 0.2612000 0.0000000 0.0224000 0.0000000 0.2612000 0.2388000 0.2612000 0.0000000 -0.0000000 0.0000000 0.2612000 0.2612000 0.2612000 0.0000000 -0.0000000 0.0224000 0.2612000 0.2612000 0.2388000 0.0224000 0.0000000 0.0000000 0.2388000 0.2612000 0.2612000 0.0000000 0.0224000 0.0000000 0.2612000 0.2388000 0.2612000 0.0000000 -0.0000000 0.0224000 0.2612000 0.2612000 0.2388000 0.0000000 -0.0000000 0.0000000 0.2612000 0.2612000 0.2612000 0.0000000 0.0000000 0.0224000 0.2612000 0.2612000 0.2388000 0.0000000 0.0224000 0.0000000 0.2612000 0.2388000 0.2612000 0.0224000 -0.0000000 0.0000000 0.2388000 0.2612000 0.2612000 0.0000000 -0.0000000 0.0000000 0.2612000 0.2612000 0.2612000 0.0000000 0.0000000 0.0224000 0.2612000 0.2612000 0.2388000 0.0000000 0.0224000 0.0000000 0.2612000 0.2388000 0.2612000 0.0000000 -0.0000000 0.0000000 0.2612000 0.2612000 0.2612000 0.0224000 -0.0000000 0.0000000 0.2388000 0.2612000 0.2612000 0.0000000 0.0000000 0.0000000 0.2612000 0.2612000 0.2612000 0.0000000 0.0224000 0.0000000 0.2612000 0.2388000 0.2612000 0.0000000 -0.0000000 0.0224000 0.2612000 0.2612000 0.2388000 0.0224000 -0.0000000 0.0000000 0.2388000 0.2612000 0.2612000 tnons572 0.0000000 0.0000000 0.0000000 0.2612000 0.2612000 0.2612000 0.0000000 0.0224000 0.0000000 0.2612000 0.2388000 0.2612000 0.0224000 -0.0000000 0.0000000 0.2388000 0.2612000 0.2612000 0.0000000 -0.0000000 0.0224000 0.2612000 0.2612000 0.2388000 0.0224000 0.0000000 0.0000000 0.2388000 0.2612000 0.2612000 0.0000000 0.0224000 0.0000000 0.2612000 0.2388000 0.2612000 0.0000000 -0.0000000 0.0000000 0.2612000 0.2612000 0.2612000 0.0000000 -0.0000000 0.0224000 0.2612000 0.2612000 0.2388000 0.0224000 0.0000000 0.0000000 0.2388000 0.2612000 0.2612000 0.0000000 0.0224000 0.0000000 0.2612000 0.2388000 0.2612000 0.0000000 -0.0000000 0.0224000 0.2612000 0.2612000 0.2388000 0.0000000 -0.0000000 0.0000000 0.2612000 0.2612000 0.2612000 0.0000000 0.0000000 0.0224000 0.2612000 0.2612000 0.2388000 0.0000000 0.0224000 0.0000000 0.2612000 0.2388000 0.2612000 0.0224000 -0.0000000 0.0000000 0.2388000 0.2612000 0.2612000 0.0000000 -0.0000000 0.0000000 0.2612000 0.2612000 0.2612000 0.0000000 0.0000000 0.0224000 0.2612000 0.2612000 0.2388000 0.0000000 0.0224000 0.0000000 0.2612000 0.2388000 0.2612000 0.0000000 -0.0000000 0.0000000 0.2612000 0.2612000 0.2612000 0.0224000 -0.0000000 0.0000000 0.2388000 0.2612000 0.2612000 0.0000000 0.0000000 0.0000000 0.2612000 0.2612000 0.2612000 0.0000000 0.0224000 0.0000000 0.2612000 0.2388000 0.2612000 0.0000000 -0.0000000 0.0224000 0.2612000 0.2612000 0.2388000 0.0224000 -0.0000000 0.0000000 0.2388000 0.2612000 0.2612000 tnons581 0.0000000 0.0000000 0.0000000 0.2614000 0.2614000 0.2614000 0.0000000 0.0228000 0.0000000 0.2614000 0.2386000 0.2614000 0.0228000 0.0000000 0.0000000 0.2386000 0.2614000 0.2614000 0.0000000 0.0000000 0.0228000 0.2614000 0.2614000 0.2386000 0.0228000 0.0000000 0.0000000 0.2386000 0.2614000 0.2614000 0.0000000 0.0228000 0.0000000 0.2614000 0.2386000 0.2614000 0.0000000 0.0000000 0.0000000 0.2614000 0.2614000 0.2614000 0.0000000 0.0000000 0.0228000 0.2614000 0.2614000 0.2386000 0.0228000 0.0000000 0.0000000 0.2386000 0.2614000 0.2614000 0.0000000 0.0228000 0.0000000 0.2614000 0.2386000 0.2614000 0.0000000 0.0000000 0.0228000 0.2614000 0.2614000 0.2386000 0.0000000 0.0000000 0.0000000 0.2614000 0.2614000 0.2614000 0.0000000 0.0000000 0.0228000 0.2614000 0.2614000 0.2386000 0.0000000 0.0228000 0.0000000 0.2614000 0.2386000 0.2614000 0.0228000 0.0000000 0.0000000 0.2386000 0.2614000 0.2614000 0.0000000 0.0000000 0.0000000 0.2614000 0.2614000 0.2614000 0.0000000 0.0000000 0.0228000 0.2614000 0.2614000 0.2386000 0.0000000 0.0228000 0.0000000 0.2614000 0.2386000 0.2614000 0.0000000 0.0000000 0.0000000 0.2614000 0.2614000 0.2614000 0.0228000 0.0000000 0.0000000 0.2386000 0.2614000 0.2614000 0.0000000 0.0000000 0.0000000 0.2614000 0.2614000 0.2614000 0.0000000 0.0228000 0.0000000 0.2614000 0.2386000 0.2614000 0.0000000 0.0000000 0.0228000 0.2614000 0.2614000 0.2386000 0.0228000 0.0000000 0.0000000 0.2386000 0.2614000 0.2614000 tnons582 0.0000000 0.0000000 0.0000000 0.2614000 0.2614000 0.2614000 0.0000000 0.0228000 0.0000000 0.2614000 0.2386000 0.2614000 0.0228000 0.0000000 0.0000000 0.2386000 0.2614000 0.2614000 0.0000000 0.0000000 0.0228000 0.2614000 0.2614000 0.2386000 0.0228000 0.0000000 0.0000000 0.2386000 0.2614000 0.2614000 0.0000000 0.0228000 0.0000000 0.2614000 0.2386000 0.2614000 0.0000000 0.0000000 0.0000000 0.2614000 0.2614000 0.2614000 0.0000000 0.0000000 0.0228000 0.2614000 0.2614000 0.2386000 0.0228000 0.0000000 0.0000000 0.2386000 0.2614000 0.2614000 0.0000000 0.0228000 0.0000000 0.2614000 0.2386000 0.2614000 0.0000000 0.0000000 0.0228000 0.2614000 0.2614000 0.2386000 0.0000000 0.0000000 0.0000000 0.2614000 0.2614000 0.2614000 0.0000000 0.0000000 0.0228000 0.2614000 0.2614000 0.2386000 0.0000000 0.0228000 0.0000000 0.2614000 0.2386000 0.2614000 0.0228000 0.0000000 0.0000000 0.2386000 0.2614000 0.2614000 0.0000000 0.0000000 0.0000000 0.2614000 0.2614000 0.2614000 0.0000000 0.0000000 0.0228000 0.2614000 0.2614000 0.2386000 0.0000000 0.0228000 0.0000000 0.2614000 0.2386000 0.2614000 0.0000000 0.0000000 0.0000000 0.2614000 0.2614000 0.2614000 0.0228000 0.0000000 0.0000000 0.2386000 0.2614000 0.2614000 0.0000000 0.0000000 0.0000000 0.2614000 0.2614000 0.2614000 0.0000000 0.0228000 0.0000000 0.2614000 0.2386000 0.2614000 0.0000000 0.0000000 0.0228000 0.2614000 0.2614000 0.2386000 0.0228000 0.0000000 0.0000000 0.2386000 0.2614000 0.2614000 tnons591 0.0000000 0.0000000 0.0000000 0.2616000 0.2616000 0.2616000 0.0000000 0.0232000 0.0000000 0.2616000 0.2384000 0.2616000 0.0232000 0.0000000 0.0000000 0.2384000 0.2616000 0.2616000 0.0000000 0.0000000 0.0232000 0.2616000 0.2616000 0.2384000 0.0232000 0.0000000 0.0000000 0.2384000 0.2616000 0.2616000 0.0000000 0.0232000 0.0000000 0.2616000 0.2384000 0.2616000 0.0000000 0.0000000 0.0000000 0.2616000 0.2616000 0.2616000 0.0000000 0.0000000 0.0232000 0.2616000 0.2616000 0.2384000 0.0232000 0.0000000 0.0000000 0.2384000 0.2616000 0.2616000 0.0000000 0.0232000 0.0000000 0.2616000 0.2384000 0.2616000 0.0000000 0.0000000 0.0232000 0.2616000 0.2616000 0.2384000 0.0000000 0.0000000 0.0000000 0.2616000 0.2616000 0.2616000 0.0000000 0.0000000 0.0232000 0.2616000 0.2616000 0.2384000 0.0000000 0.0232000 0.0000000 0.2616000 0.2384000 0.2616000 0.0232000 0.0000000 0.0000000 0.2384000 0.2616000 0.2616000 0.0000000 0.0000000 0.0000000 0.2616000 0.2616000 0.2616000 0.0000000 0.0000000 0.0232000 0.2616000 0.2616000 0.2384000 0.0000000 0.0232000 0.0000000 0.2616000 0.2384000 0.2616000 0.0000000 0.0000000 0.0000000 0.2616000 0.2616000 0.2616000 0.0232000 0.0000000 0.0000000 0.2384000 0.2616000 0.2616000 0.0000000 0.0000000 0.0000000 0.2616000 0.2616000 0.2616000 0.0000000 0.0232000 0.0000000 0.2616000 0.2384000 0.2616000 0.0000000 0.0000000 0.0232000 0.2616000 0.2616000 0.2384000 0.0232000 0.0000000 0.0000000 0.2384000 0.2616000 0.2616000 tnons592 0.0000000 0.0000000 0.0000000 0.2616000 0.2616000 0.2616000 0.0000000 0.0232000 0.0000000 0.2616000 0.2384000 0.2616000 0.0232000 0.0000000 0.0000000 0.2384000 0.2616000 0.2616000 0.0000000 0.0000000 0.0232000 0.2616000 0.2616000 0.2384000 0.0232000 0.0000000 0.0000000 0.2384000 0.2616000 0.2616000 0.0000000 0.0232000 0.0000000 0.2616000 0.2384000 0.2616000 0.0000000 0.0000000 0.0000000 0.2616000 0.2616000 0.2616000 0.0000000 0.0000000 0.0232000 0.2616000 0.2616000 0.2384000 0.0232000 0.0000000 0.0000000 0.2384000 0.2616000 0.2616000 0.0000000 0.0232000 0.0000000 0.2616000 0.2384000 0.2616000 0.0000000 0.0000000 0.0232000 0.2616000 0.2616000 0.2384000 0.0000000 0.0000000 0.0000000 0.2616000 0.2616000 0.2616000 0.0000000 0.0000000 0.0232000 0.2616000 0.2616000 0.2384000 0.0000000 0.0232000 0.0000000 0.2616000 0.2384000 0.2616000 0.0232000 0.0000000 0.0000000 0.2384000 0.2616000 0.2616000 0.0000000 0.0000000 0.0000000 0.2616000 0.2616000 0.2616000 0.0000000 0.0000000 0.0232000 0.2616000 0.2616000 0.2384000 0.0000000 0.0232000 0.0000000 0.2616000 0.2384000 0.2616000 0.0000000 0.0000000 0.0000000 0.2616000 0.2616000 0.2616000 0.0232000 0.0000000 0.0000000 0.2384000 0.2616000 0.2616000 0.0000000 0.0000000 0.0000000 0.2616000 0.2616000 0.2616000 0.0000000 0.0232000 0.0000000 0.2616000 0.2384000 0.2616000 0.0000000 0.0000000 0.0232000 0.2616000 0.2616000 0.2384000 0.0232000 0.0000000 0.0000000 0.2384000 0.2616000 0.2616000 tnons601 0.0000000 0.0000000 0.0000000 0.2618000 0.2618000 0.2618000 0.0000000 0.0236000 0.0000000 0.2618000 0.2382000 0.2618000 0.0236000 0.0000000 0.0000000 0.2382000 0.2618000 0.2618000 0.0000000 0.0000000 0.0236000 0.2618000 0.2618000 0.2382000 0.0236000 0.0000000 0.0000000 0.2382000 0.2618000 0.2618000 0.0000000 0.0236000 0.0000000 0.2618000 0.2382000 0.2618000 0.0000000 0.0000000 0.0000000 0.2618000 0.2618000 0.2618000 0.0000000 0.0000000 0.0236000 0.2618000 0.2618000 0.2382000 0.0236000 0.0000000 0.0000000 0.2382000 0.2618000 0.2618000 0.0000000 0.0236000 0.0000000 0.2618000 0.2382000 0.2618000 0.0000000 0.0000000 0.0236000 0.2618000 0.2618000 0.2382000 0.0000000 0.0000000 0.0000000 0.2618000 0.2618000 0.2618000 0.0000000 0.0000000 0.0236000 0.2618000 0.2618000 0.2382000 0.0000000 0.0236000 0.0000000 0.2618000 0.2382000 0.2618000 0.0236000 0.0000000 0.0000000 0.2382000 0.2618000 0.2618000 0.0000000 0.0000000 0.0000000 0.2618000 0.2618000 0.2618000 0.0000000 0.0000000 0.0236000 0.2618000 0.2618000 0.2382000 0.0000000 0.0236000 0.0000000 0.2618000 0.2382000 0.2618000 0.0000000 0.0000000 0.0000000 0.2618000 0.2618000 0.2618000 0.0236000 0.0000000 0.0000000 0.2382000 0.2618000 0.2618000 0.0000000 0.0000000 0.0000000 0.2618000 0.2618000 0.2618000 0.0000000 0.0236000 0.0000000 0.2618000 0.2382000 0.2618000 0.0000000 0.0000000 0.0236000 0.2618000 0.2618000 0.2382000 0.0236000 0.0000000 0.0000000 0.2382000 0.2618000 0.2618000 tnons602 0.0000000 0.0000000 0.0000000 0.2618000 0.2618000 0.2618000 0.0000000 0.0236000 0.0000000 0.2618000 0.2382000 0.2618000 0.0236000 0.0000000 0.0000000 0.2382000 0.2618000 0.2618000 0.0000000 0.0000000 0.0236000 0.2618000 0.2618000 0.2382000 0.0236000 0.0000000 0.0000000 0.2382000 0.2618000 0.2618000 0.0000000 0.0236000 0.0000000 0.2618000 0.2382000 0.2618000 0.0000000 0.0000000 0.0000000 0.2618000 0.2618000 0.2618000 0.0000000 0.0000000 0.0236000 0.2618000 0.2618000 0.2382000 0.0236000 0.0000000 0.0000000 0.2382000 0.2618000 0.2618000 0.0000000 0.0236000 0.0000000 0.2618000 0.2382000 0.2618000 0.0000000 0.0000000 0.0236000 0.2618000 0.2618000 0.2382000 0.0000000 0.0000000 0.0000000 0.2618000 0.2618000 0.2618000 0.0000000 0.0000000 0.0236000 0.2618000 0.2618000 0.2382000 0.0000000 0.0236000 0.0000000 0.2618000 0.2382000 0.2618000 0.0236000 0.0000000 0.0000000 0.2382000 0.2618000 0.2618000 0.0000000 0.0000000 0.0000000 0.2618000 0.2618000 0.2618000 0.0000000 0.0000000 0.0236000 0.2618000 0.2618000 0.2382000 0.0000000 0.0236000 0.0000000 0.2618000 0.2382000 0.2618000 0.0000000 0.0000000 0.0000000 0.2618000 0.2618000 0.2618000 0.0236000 0.0000000 0.0000000 0.2382000 0.2618000 0.2618000 0.0000000 0.0000000 0.0000000 0.2618000 0.2618000 0.2618000 0.0000000 0.0236000 0.0000000 0.2618000 0.2382000 0.2618000 0.0000000 0.0000000 0.0236000 0.2618000 0.2618000 0.2382000 0.0236000 0.0000000 0.0000000 0.2382000 0.2618000 0.2618000 tnons611 0.0000000 0.0000000 0.0000000 0.2620000 0.2620000 0.2620000 0.0000000 0.0240000 0.0000000 0.2620000 0.2380000 0.2620000 0.0240000 -0.0000000 0.0000000 0.2380000 0.2620000 0.2620000 0.0000000 -0.0000000 0.0240000 0.2620000 0.2620000 0.2380000 0.0240000 0.0000000 0.0000000 0.2380000 0.2620000 0.2620000 0.0000000 0.0240000 0.0000000 0.2620000 0.2380000 0.2620000 0.0000000 -0.0000000 0.0000000 0.2620000 0.2620000 0.2620000 0.0000000 -0.0000000 0.0240000 0.2620000 0.2620000 0.2380000 0.0240000 0.0000000 0.0000000 0.2380000 0.2620000 0.2620000 0.0000000 0.0240000 0.0000000 0.2620000 0.2380000 0.2620000 0.0000000 -0.0000000 0.0240000 0.2620000 0.2620000 0.2380000 0.0000000 -0.0000000 0.0000000 0.2620000 0.2620000 0.2620000 0.0000000 0.0000000 0.0240000 0.2620000 0.2620000 0.2380000 0.0000000 0.0240000 0.0000000 0.2620000 0.2380000 0.2620000 0.0240000 -0.0000000 0.0000000 0.2380000 0.2620000 0.2620000 0.0000000 -0.0000000 0.0000000 0.2620000 0.2620000 0.2620000 0.0000000 0.0000000 0.0240000 0.2620000 0.2620000 0.2380000 0.0000000 0.0240000 0.0000000 0.2620000 0.2380000 0.2620000 0.0000000 -0.0000000 0.0000000 0.2620000 0.2620000 0.2620000 0.0240000 -0.0000000 0.0000000 0.2380000 0.2620000 0.2620000 0.0000000 0.0000000 0.0000000 0.2620000 0.2620000 0.2620000 0.0000000 0.0240000 0.0000000 0.2620000 0.2380000 0.2620000 0.0000000 -0.0000000 0.0240000 0.2620000 0.2620000 0.2380000 0.0240000 -0.0000000 0.0000000 0.2380000 0.2620000 0.2620000 tnons612 0.0000000 0.0000000 0.0000000 0.2620000 0.2620000 0.2620000 0.0000000 0.0240000 0.0000000 0.2620000 0.2380000 0.2620000 0.0240000 -0.0000000 0.0000000 0.2380000 0.2620000 0.2620000 0.0000000 -0.0000000 0.0240000 0.2620000 0.2620000 0.2380000 0.0240000 0.0000000 0.0000000 0.2380000 0.2620000 0.2620000 0.0000000 0.0240000 0.0000000 0.2620000 0.2380000 0.2620000 0.0000000 -0.0000000 0.0000000 0.2620000 0.2620000 0.2620000 0.0000000 -0.0000000 0.0240000 0.2620000 0.2620000 0.2380000 0.0240000 0.0000000 0.0000000 0.2380000 0.2620000 0.2620000 0.0000000 0.0240000 0.0000000 0.2620000 0.2380000 0.2620000 0.0000000 -0.0000000 0.0240000 0.2620000 0.2620000 0.2380000 0.0000000 -0.0000000 0.0000000 0.2620000 0.2620000 0.2620000 0.0000000 0.0000000 0.0240000 0.2620000 0.2620000 0.2380000 0.0000000 0.0240000 0.0000000 0.2620000 0.2380000 0.2620000 0.0240000 -0.0000000 0.0000000 0.2380000 0.2620000 0.2620000 0.0000000 -0.0000000 0.0000000 0.2620000 0.2620000 0.2620000 0.0000000 0.0000000 0.0240000 0.2620000 0.2620000 0.2380000 0.0000000 0.0240000 0.0000000 0.2620000 0.2380000 0.2620000 0.0000000 -0.0000000 0.0000000 0.2620000 0.2620000 0.2620000 0.0240000 -0.0000000 0.0000000 0.2380000 0.2620000 0.2620000 0.0000000 0.0000000 0.0000000 0.2620000 0.2620000 0.2620000 0.0000000 0.0240000 0.0000000 0.2620000 0.2380000 0.2620000 0.0000000 -0.0000000 0.0240000 0.2620000 0.2620000 0.2380000 0.0240000 -0.0000000 0.0000000 0.2380000 0.2620000 0.2620000 tnons621 0.0000000 0.0000000 0.0000000 0.2622000 0.2622000 0.2622000 0.0000000 0.0244000 0.0000000 0.2622000 0.2378000 0.2622000 0.0244000 0.0000000 0.0000000 0.2378000 0.2622000 0.2622000 0.0000000 0.0000000 0.0244000 0.2622000 0.2622000 0.2378000 0.0244000 0.0000000 0.0000000 0.2378000 0.2622000 0.2622000 0.0000000 0.0244000 0.0000000 0.2622000 0.2378000 0.2622000 0.0000000 0.0000000 0.0000000 0.2622000 0.2622000 0.2622000 0.0000000 0.0000000 0.0244000 0.2622000 0.2622000 0.2378000 0.0244000 0.0000000 0.0000000 0.2378000 0.2622000 0.2622000 0.0000000 0.0244000 0.0000000 0.2622000 0.2378000 0.2622000 0.0000000 0.0000000 0.0244000 0.2622000 0.2622000 0.2378000 0.0000000 0.0000000 0.0000000 0.2622000 0.2622000 0.2622000 0.0000000 0.0000000 0.0244000 0.2622000 0.2622000 0.2378000 0.0000000 0.0244000 0.0000000 0.2622000 0.2378000 0.2622000 0.0244000 0.0000000 0.0000000 0.2378000 0.2622000 0.2622000 0.0000000 0.0000000 0.0000000 0.2622000 0.2622000 0.2622000 0.0000000 0.0000000 0.0244000 0.2622000 0.2622000 0.2378000 0.0000000 0.0244000 0.0000000 0.2622000 0.2378000 0.2622000 0.0000000 0.0000000 0.0000000 0.2622000 0.2622000 0.2622000 0.0244000 0.0000000 0.0000000 0.2378000 0.2622000 0.2622000 0.0000000 0.0000000 0.0000000 0.2622000 0.2622000 0.2622000 0.0000000 0.0244000 0.0000000 0.2622000 0.2378000 0.2622000 0.0000000 0.0000000 0.0244000 0.2622000 0.2622000 0.2378000 0.0244000 0.0000000 0.0000000 0.2378000 0.2622000 0.2622000 tnons622 0.0000000 0.0000000 0.0000000 0.2622000 0.2622000 0.2622000 0.0000000 0.0244000 0.0000000 0.2622000 0.2378000 0.2622000 0.0244000 0.0000000 0.0000000 0.2378000 0.2622000 0.2622000 0.0000000 0.0000000 0.0244000 0.2622000 0.2622000 0.2378000 0.0244000 0.0000000 0.0000000 0.2378000 0.2622000 0.2622000 0.0000000 0.0244000 0.0000000 0.2622000 0.2378000 0.2622000 0.0000000 0.0000000 0.0000000 0.2622000 0.2622000 0.2622000 0.0000000 0.0000000 0.0244000 0.2622000 0.2622000 0.2378000 0.0244000 0.0000000 0.0000000 0.2378000 0.2622000 0.2622000 0.0000000 0.0244000 0.0000000 0.2622000 0.2378000 0.2622000 0.0000000 0.0000000 0.0244000 0.2622000 0.2622000 0.2378000 0.0000000 0.0000000 0.0000000 0.2622000 0.2622000 0.2622000 0.0000000 0.0000000 0.0244000 0.2622000 0.2622000 0.2378000 0.0000000 0.0244000 0.0000000 0.2622000 0.2378000 0.2622000 0.0244000 0.0000000 0.0000000 0.2378000 0.2622000 0.2622000 0.0000000 0.0000000 0.0000000 0.2622000 0.2622000 0.2622000 0.0000000 0.0000000 0.0244000 0.2622000 0.2622000 0.2378000 0.0000000 0.0244000 0.0000000 0.2622000 0.2378000 0.2622000 0.0000000 0.0000000 0.0000000 0.2622000 0.2622000 0.2622000 0.0244000 0.0000000 0.0000000 0.2378000 0.2622000 0.2622000 0.0000000 0.0000000 0.0000000 0.2622000 0.2622000 0.2622000 0.0000000 0.0244000 0.0000000 0.2622000 0.2378000 0.2622000 0.0000000 0.0000000 0.0244000 0.2622000 0.2622000 0.2378000 0.0244000 0.0000000 0.0000000 0.2378000 0.2622000 0.2622000 tnons631 0.0000000 0.0000000 0.0000000 0.2624000 0.2624000 0.2624000 0.0000000 0.0248000 0.0000000 0.2624000 0.2376000 0.2624000 0.0248000 -0.0000000 0.0000000 0.2376000 0.2624000 0.2624000 0.0000000 -0.0000000 0.0248000 0.2624000 0.2624000 0.2376000 0.0248000 0.0000000 0.0000000 0.2376000 0.2624000 0.2624000 0.0000000 0.0248000 0.0000000 0.2624000 0.2376000 0.2624000 0.0000000 -0.0000000 0.0000000 0.2624000 0.2624000 0.2624000 0.0000000 -0.0000000 0.0248000 0.2624000 0.2624000 0.2376000 0.0248000 0.0000000 0.0000000 0.2376000 0.2624000 0.2624000 0.0000000 0.0248000 0.0000000 0.2624000 0.2376000 0.2624000 0.0000000 -0.0000000 0.0248000 0.2624000 0.2624000 0.2376000 0.0000000 -0.0000000 0.0000000 0.2624000 0.2624000 0.2624000 0.0000000 0.0000000 0.0248000 0.2624000 0.2624000 0.2376000 0.0000000 0.0248000 0.0000000 0.2624000 0.2376000 0.2624000 0.0248000 -0.0000000 0.0000000 0.2376000 0.2624000 0.2624000 0.0000000 -0.0000000 0.0000000 0.2624000 0.2624000 0.2624000 0.0000000 0.0000000 0.0248000 0.2624000 0.2624000 0.2376000 0.0000000 0.0248000 0.0000000 0.2624000 0.2376000 0.2624000 0.0000000 -0.0000000 0.0000000 0.2624000 0.2624000 0.2624000 0.0248000 -0.0000000 0.0000000 0.2376000 0.2624000 0.2624000 0.0000000 0.0000000 0.0000000 0.2624000 0.2624000 0.2624000 0.0000000 0.0248000 0.0000000 0.2624000 0.2376000 0.2624000 0.0000000 -0.0000000 0.0248000 0.2624000 0.2624000 0.2376000 0.0248000 -0.0000000 0.0000000 0.2376000 0.2624000 0.2624000 tnons632 0.0000000 0.0000000 0.0000000 0.2624000 0.2624000 0.2624000 0.0000000 0.0248000 0.0000000 0.2624000 0.2376000 0.2624000 0.0248000 -0.0000000 0.0000000 0.2376000 0.2624000 0.2624000 0.0000000 -0.0000000 0.0248000 0.2624000 0.2624000 0.2376000 0.0248000 0.0000000 0.0000000 0.2376000 0.2624000 0.2624000 0.0000000 0.0248000 0.0000000 0.2624000 0.2376000 0.2624000 0.0000000 -0.0000000 0.0000000 0.2624000 0.2624000 0.2624000 0.0000000 -0.0000000 0.0248000 0.2624000 0.2624000 0.2376000 0.0248000 0.0000000 0.0000000 0.2376000 0.2624000 0.2624000 0.0000000 0.0248000 0.0000000 0.2624000 0.2376000 0.2624000 0.0000000 -0.0000000 0.0248000 0.2624000 0.2624000 0.2376000 0.0000000 -0.0000000 0.0000000 0.2624000 0.2624000 0.2624000 0.0000000 0.0000000 0.0248000 0.2624000 0.2624000 0.2376000 0.0000000 0.0248000 0.0000000 0.2624000 0.2376000 0.2624000 0.0248000 -0.0000000 0.0000000 0.2376000 0.2624000 0.2624000 0.0000000 -0.0000000 0.0000000 0.2624000 0.2624000 0.2624000 0.0000000 0.0000000 0.0248000 0.2624000 0.2624000 0.2376000 0.0000000 0.0248000 0.0000000 0.2624000 0.2376000 0.2624000 0.0000000 -0.0000000 0.0000000 0.2624000 0.2624000 0.2624000 0.0248000 -0.0000000 0.0000000 0.2376000 0.2624000 0.2624000 0.0000000 0.0000000 0.0000000 0.2624000 0.2624000 0.2624000 0.0000000 0.0248000 0.0000000 0.2624000 0.2376000 0.2624000 0.0000000 -0.0000000 0.0248000 0.2624000 0.2624000 0.2376000 0.0248000 -0.0000000 0.0000000 0.2376000 0.2624000 0.2624000 tnons641 0.0000000 0.0000000 0.0000000 0.2626000 0.2626000 0.2626000 0.0000000 0.0252000 0.0000000 0.2626000 0.2374000 0.2626000 0.0252000 0.0000000 -0.0000000 0.2374000 0.2626000 0.2626000 -0.0000000 0.0000000 0.0252000 0.2626000 0.2626000 0.2374000 0.0252000 0.0000000 0.0000000 0.2374000 0.2626000 0.2626000 -0.0000000 0.0252000 0.0000000 0.2626000 0.2374000 0.2626000 0.0000000 0.0000000 -0.0000000 0.2626000 0.2626000 0.2626000 0.0000000 0.0000000 0.0252000 0.2626000 0.2626000 0.2374000 0.0252000 0.0000000 0.0000000 0.2374000 0.2626000 0.2626000 -0.0000000 0.0252000 0.0000000 0.2626000 0.2374000 0.2626000 0.0000000 0.0000000 0.0252000 0.2626000 0.2626000 0.2374000 0.0000000 0.0000000 -0.0000000 0.2626000 0.2626000 0.2626000 0.0000000 0.0000000 0.0252000 0.2626000 0.2626000 0.2374000 0.0000000 0.0252000 -0.0000000 0.2626000 0.2374000 0.2626000 0.0252000 0.0000000 0.0000000 0.2374000 0.2626000 0.2626000 -0.0000000 0.0000000 0.0000000 0.2626000 0.2626000 0.2626000 0.0000000 0.0000000 0.0252000 0.2626000 0.2626000 0.2374000 0.0000000 0.0252000 -0.0000000 0.2626000 0.2374000 0.2626000 -0.0000000 0.0000000 0.0000000 0.2626000 0.2626000 0.2626000 0.0252000 0.0000000 0.0000000 0.2374000 0.2626000 0.2626000 0.0000000 0.0000000 0.0000000 0.2626000 0.2626000 0.2626000 0.0000000 0.0252000 0.0000000 0.2626000 0.2374000 0.2626000 -0.0000000 0.0000000 0.0252000 0.2626000 0.2626000 0.2374000 0.0252000 0.0000000 -0.0000000 0.2374000 0.2626000 0.2626000 tnons642 0.0000000 0.0000000 0.0000000 0.2626000 0.2626000 0.2626000 0.0000000 0.0252000 0.0000000 0.2626000 0.2374000 0.2626000 0.0252000 0.0000000 -0.0000000 0.2374000 0.2626000 0.2626000 -0.0000000 0.0000000 0.0252000 0.2626000 0.2626000 0.2374000 0.0252000 0.0000000 0.0000000 0.2374000 0.2626000 0.2626000 -0.0000000 0.0252000 0.0000000 0.2626000 0.2374000 0.2626000 0.0000000 0.0000000 -0.0000000 0.2626000 0.2626000 0.2626000 0.0000000 0.0000000 0.0252000 0.2626000 0.2626000 0.2374000 0.0252000 0.0000000 0.0000000 0.2374000 0.2626000 0.2626000 -0.0000000 0.0252000 0.0000000 0.2626000 0.2374000 0.2626000 0.0000000 0.0000000 0.0252000 0.2626000 0.2626000 0.2374000 0.0000000 0.0000000 -0.0000000 0.2626000 0.2626000 0.2626000 0.0000000 0.0000000 0.0252000 0.2626000 0.2626000 0.2374000 0.0000000 0.0252000 -0.0000000 0.2626000 0.2374000 0.2626000 0.0252000 0.0000000 0.0000000 0.2374000 0.2626000 0.2626000 -0.0000000 0.0000000 0.0000000 0.2626000 0.2626000 0.2626000 0.0000000 0.0000000 0.0252000 0.2626000 0.2626000 0.2374000 0.0000000 0.0252000 -0.0000000 0.2626000 0.2374000 0.2626000 -0.0000000 0.0000000 0.0000000 0.2626000 0.2626000 0.2626000 0.0252000 0.0000000 0.0000000 0.2374000 0.2626000 0.2626000 0.0000000 0.0000000 0.0000000 0.2626000 0.2626000 0.2626000 0.0000000 0.0252000 0.0000000 0.2626000 0.2374000 0.2626000 -0.0000000 0.0000000 0.0252000 0.2626000 0.2626000 0.2374000 0.0252000 0.0000000 -0.0000000 0.2374000 0.2626000 0.2626000 tnons651 0.0000000 0.0000000 0.0000000 0.2628000 0.2628000 0.2628000 0.0000000 0.0256000 0.0000000 0.2628000 0.2372000 0.2628000 0.0256000 0.0000000 0.0000000 0.2372000 0.2628000 0.2628000 0.0000000 0.0000000 0.0256000 0.2628000 0.2628000 0.2372000 0.0256000 0.0000000 0.0000000 0.2372000 0.2628000 0.2628000 0.0000000 0.0256000 0.0000000 0.2628000 0.2372000 0.2628000 0.0000000 0.0000000 0.0000000 0.2628000 0.2628000 0.2628000 0.0000000 0.0000000 0.0256000 0.2628000 0.2628000 0.2372000 0.0256000 0.0000000 0.0000000 0.2372000 0.2628000 0.2628000 0.0000000 0.0256000 0.0000000 0.2628000 0.2372000 0.2628000 0.0000000 0.0000000 0.0256000 0.2628000 0.2628000 0.2372000 0.0000000 0.0000000 0.0000000 0.2628000 0.2628000 0.2628000 0.0000000 0.0000000 0.0256000 0.2628000 0.2628000 0.2372000 0.0000000 0.0256000 0.0000000 0.2628000 0.2372000 0.2628000 0.0256000 0.0000000 0.0000000 0.2372000 0.2628000 0.2628000 0.0000000 0.0000000 0.0000000 0.2628000 0.2628000 0.2628000 0.0000000 0.0000000 0.0256000 0.2628000 0.2628000 0.2372000 0.0000000 0.0256000 0.0000000 0.2628000 0.2372000 0.2628000 0.0000000 0.0000000 0.0000000 0.2628000 0.2628000 0.2628000 0.0256000 0.0000000 0.0000000 0.2372000 0.2628000 0.2628000 0.0000000 0.0000000 0.0000000 0.2628000 0.2628000 0.2628000 0.0000000 0.0256000 0.0000000 0.2628000 0.2372000 0.2628000 0.0000000 0.0000000 0.0256000 0.2628000 0.2628000 0.2372000 0.0256000 0.0000000 0.0000000 0.2372000 0.2628000 0.2628000 tnons652 0.0000000 0.0000000 0.0000000 0.2628000 0.2628000 0.2628000 0.0000000 0.0256000 0.0000000 0.2628000 0.2372000 0.2628000 0.0256000 0.0000000 0.0000000 0.2372000 0.2628000 0.2628000 0.0000000 0.0000000 0.0256000 0.2628000 0.2628000 0.2372000 0.0256000 0.0000000 0.0000000 0.2372000 0.2628000 0.2628000 0.0000000 0.0256000 0.0000000 0.2628000 0.2372000 0.2628000 0.0000000 0.0000000 0.0000000 0.2628000 0.2628000 0.2628000 0.0000000 0.0000000 0.0256000 0.2628000 0.2628000 0.2372000 0.0256000 0.0000000 0.0000000 0.2372000 0.2628000 0.2628000 0.0000000 0.0256000 0.0000000 0.2628000 0.2372000 0.2628000 0.0000000 0.0000000 0.0256000 0.2628000 0.2628000 0.2372000 0.0000000 0.0000000 0.0000000 0.2628000 0.2628000 0.2628000 0.0000000 0.0000000 0.0256000 0.2628000 0.2628000 0.2372000 0.0000000 0.0256000 0.0000000 0.2628000 0.2372000 0.2628000 0.0256000 0.0000000 0.0000000 0.2372000 0.2628000 0.2628000 0.0000000 0.0000000 0.0000000 0.2628000 0.2628000 0.2628000 0.0000000 0.0000000 0.0256000 0.2628000 0.2628000 0.2372000 0.0000000 0.0256000 0.0000000 0.2628000 0.2372000 0.2628000 0.0000000 0.0000000 0.0000000 0.2628000 0.2628000 0.2628000 0.0256000 0.0000000 0.0000000 0.2372000 0.2628000 0.2628000 0.0000000 0.0000000 0.0000000 0.2628000 0.2628000 0.2628000 0.0000000 0.0256000 0.0000000 0.2628000 0.2372000 0.2628000 0.0000000 0.0000000 0.0256000 0.2628000 0.2628000 0.2372000 0.0256000 0.0000000 0.0000000 0.2372000 0.2628000 0.2628000 tnons661 0.0000000 0.0000000 0.0000000 0.2630000 0.2630000 0.2630000 0.0000000 0.0260000 0.0000000 0.2630000 0.2370000 0.2630000 0.0260000 0.0000000 0.0000000 0.2370000 0.2630000 0.2630000 0.0000000 0.0000000 0.0260000 0.2630000 0.2630000 0.2370000 0.0260000 0.0000000 0.0000000 0.2370000 0.2630000 0.2630000 0.0000000 0.0260000 0.0000000 0.2630000 0.2370000 0.2630000 0.0000000 0.0000000 0.0000000 0.2630000 0.2630000 0.2630000 0.0000000 0.0000000 0.0260000 0.2630000 0.2630000 0.2370000 0.0260000 0.0000000 0.0000000 0.2370000 0.2630000 0.2630000 0.0000000 0.0260000 0.0000000 0.2630000 0.2370000 0.2630000 0.0000000 0.0000000 0.0260000 0.2630000 0.2630000 0.2370000 0.0000000 0.0000000 0.0000000 0.2630000 0.2630000 0.2630000 0.0000000 0.0000000 0.0260000 0.2630000 0.2630000 0.2370000 0.0000000 0.0260000 0.0000000 0.2630000 0.2370000 0.2630000 0.0260000 0.0000000 0.0000000 0.2370000 0.2630000 0.2630000 0.0000000 0.0000000 0.0000000 0.2630000 0.2630000 0.2630000 0.0000000 0.0000000 0.0260000 0.2630000 0.2630000 0.2370000 0.0000000 0.0260000 0.0000000 0.2630000 0.2370000 0.2630000 0.0000000 0.0000000 0.0000000 0.2630000 0.2630000 0.2630000 0.0260000 0.0000000 0.0000000 0.2370000 0.2630000 0.2630000 0.0000000 0.0000000 0.0000000 0.2630000 0.2630000 0.2630000 0.0000000 0.0260000 0.0000000 0.2630000 0.2370000 0.2630000 0.0000000 0.0000000 0.0260000 0.2630000 0.2630000 0.2370000 0.0260000 0.0000000 0.0000000 0.2370000 0.2630000 0.2630000 tnons662 0.0000000 0.0000000 0.0000000 0.2630000 0.2630000 0.2630000 0.0000000 0.0260000 0.0000000 0.2630000 0.2370000 0.2630000 0.0260000 0.0000000 0.0000000 0.2370000 0.2630000 0.2630000 0.0000000 0.0000000 0.0260000 0.2630000 0.2630000 0.2370000 0.0260000 0.0000000 0.0000000 0.2370000 0.2630000 0.2630000 0.0000000 0.0260000 0.0000000 0.2630000 0.2370000 0.2630000 0.0000000 0.0000000 0.0000000 0.2630000 0.2630000 0.2630000 0.0000000 0.0000000 0.0260000 0.2630000 0.2630000 0.2370000 0.0260000 0.0000000 0.0000000 0.2370000 0.2630000 0.2630000 0.0000000 0.0260000 0.0000000 0.2630000 0.2370000 0.2630000 0.0000000 0.0000000 0.0260000 0.2630000 0.2630000 0.2370000 0.0000000 0.0000000 0.0000000 0.2630000 0.2630000 0.2630000 0.0000000 0.0000000 0.0260000 0.2630000 0.2630000 0.2370000 0.0000000 0.0260000 0.0000000 0.2630000 0.2370000 0.2630000 0.0260000 0.0000000 0.0000000 0.2370000 0.2630000 0.2630000 0.0000000 0.0000000 0.0000000 0.2630000 0.2630000 0.2630000 0.0000000 0.0000000 0.0260000 0.2630000 0.2630000 0.2370000 0.0000000 0.0260000 0.0000000 0.2630000 0.2370000 0.2630000 0.0000000 0.0000000 0.0000000 0.2630000 0.2630000 0.2630000 0.0260000 0.0000000 0.0000000 0.2370000 0.2630000 0.2630000 0.0000000 0.0000000 0.0000000 0.2630000 0.2630000 0.2630000 0.0000000 0.0260000 0.0000000 0.2630000 0.2370000 0.2630000 0.0000000 0.0000000 0.0260000 0.2630000 0.2630000 0.2370000 0.0260000 0.0000000 0.0000000 0.2370000 0.2630000 0.2630000 tnons671 0.0000000 0.0000000 0.0000000 0.2632000 0.2632000 0.2632000 0.0000000 0.0264000 0.0000000 0.2632000 0.2368000 0.2632000 0.0264000 0.0000000 0.0000000 0.2368000 0.2632000 0.2632000 0.0000000 0.0000000 0.0264000 0.2632000 0.2632000 0.2368000 0.0264000 0.0000000 0.0000000 0.2368000 0.2632000 0.2632000 0.0000000 0.0264000 0.0000000 0.2632000 0.2368000 0.2632000 0.0000000 0.0000000 0.0000000 0.2632000 0.2632000 0.2632000 0.0000000 0.0000000 0.0264000 0.2632000 0.2632000 0.2368000 0.0264000 0.0000000 0.0000000 0.2368000 0.2632000 0.2632000 0.0000000 0.0264000 0.0000000 0.2632000 0.2368000 0.2632000 0.0000000 0.0000000 0.0264000 0.2632000 0.2632000 0.2368000 0.0000000 0.0000000 0.0000000 0.2632000 0.2632000 0.2632000 0.0000000 0.0000000 0.0264000 0.2632000 0.2632000 0.2368000 0.0000000 0.0264000 0.0000000 0.2632000 0.2368000 0.2632000 0.0264000 0.0000000 0.0000000 0.2368000 0.2632000 0.2632000 0.0000000 0.0000000 0.0000000 0.2632000 0.2632000 0.2632000 0.0000000 0.0000000 0.0264000 0.2632000 0.2632000 0.2368000 0.0000000 0.0264000 0.0000000 0.2632000 0.2368000 0.2632000 0.0000000 0.0000000 0.0000000 0.2632000 0.2632000 0.2632000 0.0264000 0.0000000 0.0000000 0.2368000 0.2632000 0.2632000 0.0000000 0.0000000 0.0000000 0.2632000 0.2632000 0.2632000 0.0000000 0.0264000 0.0000000 0.2632000 0.2368000 0.2632000 0.0000000 0.0000000 0.0264000 0.2632000 0.2632000 0.2368000 0.0264000 0.0000000 0.0000000 0.2368000 0.2632000 0.2632000 tnons672 0.0000000 0.0000000 0.0000000 0.2632000 0.2632000 0.2632000 0.0000000 0.0264000 0.0000000 0.2632000 0.2368000 0.2632000 0.0264000 0.0000000 0.0000000 0.2368000 0.2632000 0.2632000 0.0000000 0.0000000 0.0264000 0.2632000 0.2632000 0.2368000 0.0264000 0.0000000 0.0000000 0.2368000 0.2632000 0.2632000 0.0000000 0.0264000 0.0000000 0.2632000 0.2368000 0.2632000 0.0000000 0.0000000 0.0000000 0.2632000 0.2632000 0.2632000 0.0000000 0.0000000 0.0264000 0.2632000 0.2632000 0.2368000 0.0264000 0.0000000 0.0000000 0.2368000 0.2632000 0.2632000 0.0000000 0.0264000 0.0000000 0.2632000 0.2368000 0.2632000 0.0000000 0.0000000 0.0264000 0.2632000 0.2632000 0.2368000 0.0000000 0.0000000 0.0000000 0.2632000 0.2632000 0.2632000 0.0000000 0.0000000 0.0264000 0.2632000 0.2632000 0.2368000 0.0000000 0.0264000 0.0000000 0.2632000 0.2368000 0.2632000 0.0264000 0.0000000 0.0000000 0.2368000 0.2632000 0.2632000 0.0000000 0.0000000 0.0000000 0.2632000 0.2632000 0.2632000 0.0000000 0.0000000 0.0264000 0.2632000 0.2632000 0.2368000 0.0000000 0.0264000 0.0000000 0.2632000 0.2368000 0.2632000 0.0000000 0.0000000 0.0000000 0.2632000 0.2632000 0.2632000 0.0264000 0.0000000 0.0000000 0.2368000 0.2632000 0.2632000 0.0000000 0.0000000 0.0000000 0.2632000 0.2632000 0.2632000 0.0000000 0.0264000 0.0000000 0.2632000 0.2368000 0.2632000 0.0000000 0.0000000 0.0264000 0.2632000 0.2632000 0.2368000 0.0264000 0.0000000 0.0000000 0.2368000 0.2632000 0.2632000 tnons681 0.0000000 0.0000000 0.0000000 0.2634000 0.2634000 0.2634000 0.0000000 0.0268000 0.0000000 0.2634000 0.2366000 0.2634000 0.0268000 0.0000000 -0.0000000 0.2366000 0.2634000 0.2634000 -0.0000000 0.0000000 0.0268000 0.2634000 0.2634000 0.2366000 0.0268000 0.0000000 0.0000000 0.2366000 0.2634000 0.2634000 -0.0000000 0.0268000 0.0000000 0.2634000 0.2366000 0.2634000 0.0000000 0.0000000 -0.0000000 0.2634000 0.2634000 0.2634000 0.0000000 0.0000000 0.0268000 0.2634000 0.2634000 0.2366000 0.0268000 0.0000000 0.0000000 0.2366000 0.2634000 0.2634000 -0.0000000 0.0268000 0.0000000 0.2634000 0.2366000 0.2634000 0.0000000 0.0000000 0.0268000 0.2634000 0.2634000 0.2366000 0.0000000 0.0000000 -0.0000000 0.2634000 0.2634000 0.2634000 0.0000000 0.0000000 0.0268000 0.2634000 0.2634000 0.2366000 0.0000000 0.0268000 -0.0000000 0.2634000 0.2366000 0.2634000 0.0268000 0.0000000 0.0000000 0.2366000 0.2634000 0.2634000 -0.0000000 0.0000000 0.0000000 0.2634000 0.2634000 0.2634000 0.0000000 0.0000000 0.0268000 0.2634000 0.2634000 0.2366000 0.0000000 0.0268000 -0.0000000 0.2634000 0.2366000 0.2634000 -0.0000000 0.0000000 0.0000000 0.2634000 0.2634000 0.2634000 0.0268000 0.0000000 0.0000000 0.2366000 0.2634000 0.2634000 0.0000000 0.0000000 0.0000000 0.2634000 0.2634000 0.2634000 0.0000000 0.0268000 0.0000000 0.2634000 0.2366000 0.2634000 -0.0000000 0.0000000 0.0268000 0.2634000 0.2634000 0.2366000 0.0268000 0.0000000 -0.0000000 0.2366000 0.2634000 0.2634000 tnons682 0.0000000 0.0000000 0.0000000 0.2634000 0.2634000 0.2634000 0.0000000 0.0268000 0.0000000 0.2634000 0.2366000 0.2634000 0.0268000 0.0000000 -0.0000000 0.2366000 0.2634000 0.2634000 -0.0000000 0.0000000 0.0268000 0.2634000 0.2634000 0.2366000 0.0268000 0.0000000 0.0000000 0.2366000 0.2634000 0.2634000 -0.0000000 0.0268000 0.0000000 0.2634000 0.2366000 0.2634000 0.0000000 0.0000000 -0.0000000 0.2634000 0.2634000 0.2634000 0.0000000 0.0000000 0.0268000 0.2634000 0.2634000 0.2366000 0.0268000 0.0000000 0.0000000 0.2366000 0.2634000 0.2634000 -0.0000000 0.0268000 0.0000000 0.2634000 0.2366000 0.2634000 0.0000000 0.0000000 0.0268000 0.2634000 0.2634000 0.2366000 0.0000000 0.0000000 -0.0000000 0.2634000 0.2634000 0.2634000 0.0000000 0.0000000 0.0268000 0.2634000 0.2634000 0.2366000 0.0000000 0.0268000 -0.0000000 0.2634000 0.2366000 0.2634000 0.0268000 0.0000000 0.0000000 0.2366000 0.2634000 0.2634000 -0.0000000 0.0000000 0.0000000 0.2634000 0.2634000 0.2634000 0.0000000 0.0000000 0.0268000 0.2634000 0.2634000 0.2366000 0.0000000 0.0268000 -0.0000000 0.2634000 0.2366000 0.2634000 -0.0000000 0.0000000 0.0000000 0.2634000 0.2634000 0.2634000 0.0268000 0.0000000 0.0000000 0.2366000 0.2634000 0.2634000 0.0000000 0.0000000 0.0000000 0.2634000 0.2634000 0.2634000 0.0000000 0.0268000 0.0000000 0.2634000 0.2366000 0.2634000 -0.0000000 0.0000000 0.0268000 0.2634000 0.2634000 0.2366000 0.0268000 0.0000000 -0.0000000 0.2366000 0.2634000 0.2634000 tnons691 0.0000000 0.0000000 0.0000000 0.2636000 0.2636000 0.2636000 0.0000000 0.0272000 0.0000000 0.2636000 0.2364000 0.2636000 0.0272000 0.0000000 0.0000000 0.2364000 0.2636000 0.2636000 0.0000000 0.0000000 0.0272000 0.2636000 0.2636000 0.2364000 0.0272000 0.0000000 0.0000000 0.2364000 0.2636000 0.2636000 0.0000000 0.0272000 0.0000000 0.2636000 0.2364000 0.2636000 0.0000000 0.0000000 0.0000000 0.2636000 0.2636000 0.2636000 0.0000000 0.0000000 0.0272000 0.2636000 0.2636000 0.2364000 0.0272000 0.0000000 0.0000000 0.2364000 0.2636000 0.2636000 0.0000000 0.0272000 0.0000000 0.2636000 0.2364000 0.2636000 0.0000000 0.0000000 0.0272000 0.2636000 0.2636000 0.2364000 0.0000000 0.0000000 0.0000000 0.2636000 0.2636000 0.2636000 0.0000000 0.0000000 0.0272000 0.2636000 0.2636000 0.2364000 0.0000000 0.0272000 0.0000000 0.2636000 0.2364000 0.2636000 0.0272000 0.0000000 0.0000000 0.2364000 0.2636000 0.2636000 0.0000000 0.0000000 0.0000000 0.2636000 0.2636000 0.2636000 0.0000000 0.0000000 0.0272000 0.2636000 0.2636000 0.2364000 0.0000000 0.0272000 0.0000000 0.2636000 0.2364000 0.2636000 0.0000000 0.0000000 0.0000000 0.2636000 0.2636000 0.2636000 0.0272000 0.0000000 0.0000000 0.2364000 0.2636000 0.2636000 0.0000000 0.0000000 0.0000000 0.2636000 0.2636000 0.2636000 0.0000000 0.0272000 0.0000000 0.2636000 0.2364000 0.2636000 0.0000000 0.0000000 0.0272000 0.2636000 0.2636000 0.2364000 0.0272000 0.0000000 0.0000000 0.2364000 0.2636000 0.2636000 tnons692 0.0000000 0.0000000 0.0000000 0.2636000 0.2636000 0.2636000 0.0000000 0.0272000 0.0000000 0.2636000 0.2364000 0.2636000 0.0272000 0.0000000 0.0000000 0.2364000 0.2636000 0.2636000 0.0000000 0.0000000 0.0272000 0.2636000 0.2636000 0.2364000 0.0272000 0.0000000 0.0000000 0.2364000 0.2636000 0.2636000 0.0000000 0.0272000 0.0000000 0.2636000 0.2364000 0.2636000 0.0000000 0.0000000 0.0000000 0.2636000 0.2636000 0.2636000 0.0000000 0.0000000 0.0272000 0.2636000 0.2636000 0.2364000 0.0272000 0.0000000 0.0000000 0.2364000 0.2636000 0.2636000 0.0000000 0.0272000 0.0000000 0.2636000 0.2364000 0.2636000 0.0000000 0.0000000 0.0272000 0.2636000 0.2636000 0.2364000 0.0000000 0.0000000 0.0000000 0.2636000 0.2636000 0.2636000 0.0000000 0.0000000 0.0272000 0.2636000 0.2636000 0.2364000 0.0000000 0.0272000 0.0000000 0.2636000 0.2364000 0.2636000 0.0272000 0.0000000 0.0000000 0.2364000 0.2636000 0.2636000 0.0000000 0.0000000 0.0000000 0.2636000 0.2636000 0.2636000 0.0000000 0.0000000 0.0272000 0.2636000 0.2636000 0.2364000 0.0000000 0.0272000 0.0000000 0.2636000 0.2364000 0.2636000 0.0000000 0.0000000 0.0000000 0.2636000 0.2636000 0.2636000 0.0272000 0.0000000 0.0000000 0.2364000 0.2636000 0.2636000 0.0000000 0.0000000 0.0000000 0.2636000 0.2636000 0.2636000 0.0000000 0.0272000 0.0000000 0.2636000 0.2364000 0.2636000 0.0000000 0.0000000 0.0272000 0.2636000 0.2636000 0.2364000 0.0272000 0.0000000 0.0000000 0.2364000 0.2636000 0.2636000 tnons701 0.0000000 0.0000000 0.0000000 0.2638000 0.2638000 0.2638000 0.0000000 0.0276000 0.0000000 0.2638000 0.2362000 0.2638000 0.0276000 -0.0000000 0.0000000 0.2362000 0.2638000 0.2638000 0.0000000 -0.0000000 0.0276000 0.2638000 0.2638000 0.2362000 0.0276000 0.0000000 0.0000000 0.2362000 0.2638000 0.2638000 0.0000000 0.0276000 0.0000000 0.2638000 0.2362000 0.2638000 0.0000000 -0.0000000 0.0000000 0.2638000 0.2638000 0.2638000 0.0000000 -0.0000000 0.0276000 0.2638000 0.2638000 0.2362000 0.0276000 0.0000000 0.0000000 0.2362000 0.2638000 0.2638000 0.0000000 0.0276000 0.0000000 0.2638000 0.2362000 0.2638000 0.0000000 -0.0000000 0.0276000 0.2638000 0.2638000 0.2362000 0.0000000 -0.0000000 0.0000000 0.2638000 0.2638000 0.2638000 0.0000000 0.0000000 0.0276000 0.2638000 0.2638000 0.2362000 0.0000000 0.0276000 0.0000000 0.2638000 0.2362000 0.2638000 0.0276000 -0.0000000 0.0000000 0.2362000 0.2638000 0.2638000 0.0000000 -0.0000000 0.0000000 0.2638000 0.2638000 0.2638000 0.0000000 0.0000000 0.0276000 0.2638000 0.2638000 0.2362000 0.0000000 0.0276000 0.0000000 0.2638000 0.2362000 0.2638000 0.0000000 -0.0000000 0.0000000 0.2638000 0.2638000 0.2638000 0.0276000 -0.0000000 0.0000000 0.2362000 0.2638000 0.2638000 0.0000000 0.0000000 0.0000000 0.2638000 0.2638000 0.2638000 0.0000000 0.0276000 0.0000000 0.2638000 0.2362000 0.2638000 0.0000000 -0.0000000 0.0276000 0.2638000 0.2638000 0.2362000 0.0276000 -0.0000000 0.0000000 0.2362000 0.2638000 0.2638000 tnons702 0.0000000 0.0000000 0.0000000 0.2638000 0.2638000 0.2638000 0.0000000 0.0276000 0.0000000 0.2638000 0.2362000 0.2638000 0.0276000 -0.0000000 0.0000000 0.2362000 0.2638000 0.2638000 0.0000000 -0.0000000 0.0276000 0.2638000 0.2638000 0.2362000 0.0276000 0.0000000 0.0000000 0.2362000 0.2638000 0.2638000 0.0000000 0.0276000 0.0000000 0.2638000 0.2362000 0.2638000 0.0000000 -0.0000000 0.0000000 0.2638000 0.2638000 0.2638000 0.0000000 -0.0000000 0.0276000 0.2638000 0.2638000 0.2362000 0.0276000 0.0000000 0.0000000 0.2362000 0.2638000 0.2638000 0.0000000 0.0276000 0.0000000 0.2638000 0.2362000 0.2638000 0.0000000 -0.0000000 0.0276000 0.2638000 0.2638000 0.2362000 0.0000000 -0.0000000 0.0000000 0.2638000 0.2638000 0.2638000 0.0000000 0.0000000 0.0276000 0.2638000 0.2638000 0.2362000 0.0000000 0.0276000 0.0000000 0.2638000 0.2362000 0.2638000 0.0276000 -0.0000000 0.0000000 0.2362000 0.2638000 0.2638000 0.0000000 -0.0000000 0.0000000 0.2638000 0.2638000 0.2638000 0.0000000 0.0000000 0.0276000 0.2638000 0.2638000 0.2362000 0.0000000 0.0276000 0.0000000 0.2638000 0.2362000 0.2638000 0.0000000 -0.0000000 0.0000000 0.2638000 0.2638000 0.2638000 0.0276000 -0.0000000 0.0000000 0.2362000 0.2638000 0.2638000 0.0000000 0.0000000 0.0000000 0.2638000 0.2638000 0.2638000 0.0000000 0.0276000 0.0000000 0.2638000 0.2362000 0.2638000 0.0000000 -0.0000000 0.0276000 0.2638000 0.2638000 0.2362000 0.0276000 -0.0000000 0.0000000 0.2362000 0.2638000 0.2638000 tnons711 0.0000000 0.0000000 0.0000000 0.2640000 0.2640000 0.2640000 0.0000000 0.0280000 0.0000000 0.2640000 0.2360000 0.2640000 0.0280000 0.0000000 0.0000000 0.2360000 0.2640000 0.2640000 0.0000000 0.0000000 0.0280000 0.2640000 0.2640000 0.2360000 0.0280000 0.0000000 0.0000000 0.2360000 0.2640000 0.2640000 0.0000000 0.0280000 0.0000000 0.2640000 0.2360000 0.2640000 0.0000000 0.0000000 0.0000000 0.2640000 0.2640000 0.2640000 0.0000000 0.0000000 0.0280000 0.2640000 0.2640000 0.2360000 0.0280000 0.0000000 0.0000000 0.2360000 0.2640000 0.2640000 0.0000000 0.0280000 0.0000000 0.2640000 0.2360000 0.2640000 0.0000000 0.0000000 0.0280000 0.2640000 0.2640000 0.2360000 0.0000000 0.0000000 0.0000000 0.2640000 0.2640000 0.2640000 0.0000000 0.0000000 0.0280000 0.2640000 0.2640000 0.2360000 0.0000000 0.0280000 0.0000000 0.2640000 0.2360000 0.2640000 0.0280000 0.0000000 0.0000000 0.2360000 0.2640000 0.2640000 0.0000000 0.0000000 0.0000000 0.2640000 0.2640000 0.2640000 0.0000000 0.0000000 0.0280000 0.2640000 0.2640000 0.2360000 0.0000000 0.0280000 0.0000000 0.2640000 0.2360000 0.2640000 0.0000000 0.0000000 0.0000000 0.2640000 0.2640000 0.2640000 0.0280000 0.0000000 0.0000000 0.2360000 0.2640000 0.2640000 0.0000000 0.0000000 0.0000000 0.2640000 0.2640000 0.2640000 0.0000000 0.0280000 0.0000000 0.2640000 0.2360000 0.2640000 0.0000000 0.0000000 0.0280000 0.2640000 0.2640000 0.2360000 0.0280000 0.0000000 0.0000000 0.2360000 0.2640000 0.2640000 tnons712 0.0000000 0.0000000 0.0000000 0.2640000 0.2640000 0.2640000 0.0000000 0.0280000 0.0000000 0.2640000 0.2360000 0.2640000 0.0280000 0.0000000 0.0000000 0.2360000 0.2640000 0.2640000 0.0000000 0.0000000 0.0280000 0.2640000 0.2640000 0.2360000 0.0280000 0.0000000 0.0000000 0.2360000 0.2640000 0.2640000 0.0000000 0.0280000 0.0000000 0.2640000 0.2360000 0.2640000 0.0000000 0.0000000 0.0000000 0.2640000 0.2640000 0.2640000 0.0000000 0.0000000 0.0280000 0.2640000 0.2640000 0.2360000 0.0280000 0.0000000 0.0000000 0.2360000 0.2640000 0.2640000 0.0000000 0.0280000 0.0000000 0.2640000 0.2360000 0.2640000 0.0000000 0.0000000 0.0280000 0.2640000 0.2640000 0.2360000 0.0000000 0.0000000 0.0000000 0.2640000 0.2640000 0.2640000 0.0000000 0.0000000 0.0280000 0.2640000 0.2640000 0.2360000 0.0000000 0.0280000 0.0000000 0.2640000 0.2360000 0.2640000 0.0280000 0.0000000 0.0000000 0.2360000 0.2640000 0.2640000 0.0000000 0.0000000 0.0000000 0.2640000 0.2640000 0.2640000 0.0000000 0.0000000 0.0280000 0.2640000 0.2640000 0.2360000 0.0000000 0.0280000 0.0000000 0.2640000 0.2360000 0.2640000 0.0000000 0.0000000 0.0000000 0.2640000 0.2640000 0.2640000 0.0280000 0.0000000 0.0000000 0.2360000 0.2640000 0.2640000 0.0000000 0.0000000 0.0000000 0.2640000 0.2640000 0.2640000 0.0000000 0.0280000 0.0000000 0.2640000 0.2360000 0.2640000 0.0000000 0.0000000 0.0280000 0.2640000 0.2640000 0.2360000 0.0280000 0.0000000 0.0000000 0.2360000 0.2640000 0.2640000 tnons721 0.0000000 0.0000000 0.0000000 0.2642000 0.2642000 0.2642000 0.0000000 0.0284000 0.0000000 0.2642000 0.2358000 0.2642000 0.0284000 0.0000000 0.0000000 0.2358000 0.2642000 0.2642000 0.0000000 0.0000000 0.0284000 0.2642000 0.2642000 0.2358000 0.0284000 0.0000000 0.0000000 0.2358000 0.2642000 0.2642000 0.0000000 0.0284000 0.0000000 0.2642000 0.2358000 0.2642000 0.0000000 0.0000000 0.0000000 0.2642000 0.2642000 0.2642000 0.0000000 0.0000000 0.0284000 0.2642000 0.2642000 0.2358000 0.0284000 0.0000000 0.0000000 0.2358000 0.2642000 0.2642000 0.0000000 0.0284000 0.0000000 0.2642000 0.2358000 0.2642000 0.0000000 0.0000000 0.0284000 0.2642000 0.2642000 0.2358000 0.0000000 0.0000000 0.0000000 0.2642000 0.2642000 0.2642000 0.0000000 0.0000000 0.0284000 0.2642000 0.2642000 0.2358000 0.0000000 0.0284000 0.0000000 0.2642000 0.2358000 0.2642000 0.0284000 0.0000000 0.0000000 0.2358000 0.2642000 0.2642000 0.0000000 0.0000000 0.0000000 0.2642000 0.2642000 0.2642000 0.0000000 0.0000000 0.0284000 0.2642000 0.2642000 0.2358000 0.0000000 0.0284000 0.0000000 0.2642000 0.2358000 0.2642000 0.0000000 0.0000000 0.0000000 0.2642000 0.2642000 0.2642000 0.0284000 0.0000000 0.0000000 0.2358000 0.2642000 0.2642000 0.0000000 0.0000000 0.0000000 0.2642000 0.2642000 0.2642000 0.0000000 0.0284000 0.0000000 0.2642000 0.2358000 0.2642000 0.0000000 0.0000000 0.0284000 0.2642000 0.2642000 0.2358000 0.0284000 0.0000000 0.0000000 0.2358000 0.2642000 0.2642000 tnons722 0.0000000 0.0000000 0.0000000 0.2642000 0.2642000 0.2642000 0.0000000 0.0284000 0.0000000 0.2642000 0.2358000 0.2642000 0.0284000 0.0000000 0.0000000 0.2358000 0.2642000 0.2642000 0.0000000 0.0000000 0.0284000 0.2642000 0.2642000 0.2358000 0.0284000 0.0000000 0.0000000 0.2358000 0.2642000 0.2642000 0.0000000 0.0284000 0.0000000 0.2642000 0.2358000 0.2642000 0.0000000 0.0000000 0.0000000 0.2642000 0.2642000 0.2642000 0.0000000 0.0000000 0.0284000 0.2642000 0.2642000 0.2358000 0.0284000 0.0000000 0.0000000 0.2358000 0.2642000 0.2642000 0.0000000 0.0284000 0.0000000 0.2642000 0.2358000 0.2642000 0.0000000 0.0000000 0.0284000 0.2642000 0.2642000 0.2358000 0.0000000 0.0000000 0.0000000 0.2642000 0.2642000 0.2642000 0.0000000 0.0000000 0.0284000 0.2642000 0.2642000 0.2358000 0.0000000 0.0284000 0.0000000 0.2642000 0.2358000 0.2642000 0.0284000 0.0000000 0.0000000 0.2358000 0.2642000 0.2642000 0.0000000 0.0000000 0.0000000 0.2642000 0.2642000 0.2642000 0.0000000 0.0000000 0.0284000 0.2642000 0.2642000 0.2358000 0.0000000 0.0284000 0.0000000 0.2642000 0.2358000 0.2642000 0.0000000 0.0000000 0.0000000 0.2642000 0.2642000 0.2642000 0.0284000 0.0000000 0.0000000 0.2358000 0.2642000 0.2642000 0.0000000 0.0000000 0.0000000 0.2642000 0.2642000 0.2642000 0.0000000 0.0284000 0.0000000 0.2642000 0.2358000 0.2642000 0.0000000 0.0000000 0.0284000 0.2642000 0.2642000 0.2358000 0.0284000 0.0000000 0.0000000 0.2358000 0.2642000 0.2642000 tnons731 0.0000000 0.0000000 0.0000000 0.2644000 0.2644000 0.2644000 0.0000000 0.0288000 0.0000000 0.2644000 0.2356000 0.2644000 0.0288000 0.0000000 0.0000000 0.2356000 0.2644000 0.2644000 0.0000000 0.0000000 0.0288000 0.2644000 0.2644000 0.2356000 0.0288000 0.0000000 0.0000000 0.2356000 0.2644000 0.2644000 0.0000000 0.0288000 0.0000000 0.2644000 0.2356000 0.2644000 0.0000000 0.0000000 0.0000000 0.2644000 0.2644000 0.2644000 0.0000000 0.0000000 0.0288000 0.2644000 0.2644000 0.2356000 0.0288000 0.0000000 0.0000000 0.2356000 0.2644000 0.2644000 0.0000000 0.0288000 0.0000000 0.2644000 0.2356000 0.2644000 0.0000000 0.0000000 0.0288000 0.2644000 0.2644000 0.2356000 0.0000000 0.0000000 0.0000000 0.2644000 0.2644000 0.2644000 0.0000000 0.0000000 0.0288000 0.2644000 0.2644000 0.2356000 0.0000000 0.0288000 0.0000000 0.2644000 0.2356000 0.2644000 0.0288000 0.0000000 0.0000000 0.2356000 0.2644000 0.2644000 0.0000000 0.0000000 0.0000000 0.2644000 0.2644000 0.2644000 0.0000000 0.0000000 0.0288000 0.2644000 0.2644000 0.2356000 0.0000000 0.0288000 0.0000000 0.2644000 0.2356000 0.2644000 0.0000000 0.0000000 0.0000000 0.2644000 0.2644000 0.2644000 0.0288000 0.0000000 0.0000000 0.2356000 0.2644000 0.2644000 0.0000000 0.0000000 0.0000000 0.2644000 0.2644000 0.2644000 0.0000000 0.0288000 0.0000000 0.2644000 0.2356000 0.2644000 0.0000000 0.0000000 0.0288000 0.2644000 0.2644000 0.2356000 0.0288000 0.0000000 0.0000000 0.2356000 0.2644000 0.2644000 tnons732 0.0000000 0.0000000 0.0000000 0.2644000 0.2644000 0.2644000 0.0000000 0.0288000 0.0000000 0.2644000 0.2356000 0.2644000 0.0288000 0.0000000 0.0000000 0.2356000 0.2644000 0.2644000 0.0000000 0.0000000 0.0288000 0.2644000 0.2644000 0.2356000 0.0288000 0.0000000 0.0000000 0.2356000 0.2644000 0.2644000 0.0000000 0.0288000 0.0000000 0.2644000 0.2356000 0.2644000 0.0000000 0.0000000 0.0000000 0.2644000 0.2644000 0.2644000 0.0000000 0.0000000 0.0288000 0.2644000 0.2644000 0.2356000 0.0288000 0.0000000 0.0000000 0.2356000 0.2644000 0.2644000 0.0000000 0.0288000 0.0000000 0.2644000 0.2356000 0.2644000 0.0000000 0.0000000 0.0288000 0.2644000 0.2644000 0.2356000 0.0000000 0.0000000 0.0000000 0.2644000 0.2644000 0.2644000 0.0000000 0.0000000 0.0288000 0.2644000 0.2644000 0.2356000 0.0000000 0.0288000 0.0000000 0.2644000 0.2356000 0.2644000 0.0288000 0.0000000 0.0000000 0.2356000 0.2644000 0.2644000 0.0000000 0.0000000 0.0000000 0.2644000 0.2644000 0.2644000 0.0000000 0.0000000 0.0288000 0.2644000 0.2644000 0.2356000 0.0000000 0.0288000 0.0000000 0.2644000 0.2356000 0.2644000 0.0000000 0.0000000 0.0000000 0.2644000 0.2644000 0.2644000 0.0288000 0.0000000 0.0000000 0.2356000 0.2644000 0.2644000 0.0000000 0.0000000 0.0000000 0.2644000 0.2644000 0.2644000 0.0000000 0.0288000 0.0000000 0.2644000 0.2356000 0.2644000 0.0000000 0.0000000 0.0288000 0.2644000 0.2644000 0.2356000 0.0288000 0.0000000 0.0000000 0.2356000 0.2644000 0.2644000 tnons741 0.0000000 0.0000000 0.0000000 0.2646000 0.2646000 0.2646000 0.0000000 0.0292000 0.0000000 0.2646000 0.2354000 0.2646000 0.0292000 0.0000000 0.0000000 0.2354000 0.2646000 0.2646000 0.0000000 0.0000000 0.0292000 0.2646000 0.2646000 0.2354000 0.0292000 0.0000000 0.0000000 0.2354000 0.2646000 0.2646000 0.0000000 0.0292000 0.0000000 0.2646000 0.2354000 0.2646000 0.0000000 0.0000000 0.0000000 0.2646000 0.2646000 0.2646000 0.0000000 0.0000000 0.0292000 0.2646000 0.2646000 0.2354000 0.0292000 0.0000000 0.0000000 0.2354000 0.2646000 0.2646000 0.0000000 0.0292000 0.0000000 0.2646000 0.2354000 0.2646000 0.0000000 0.0000000 0.0292000 0.2646000 0.2646000 0.2354000 0.0000000 0.0000000 0.0000000 0.2646000 0.2646000 0.2646000 0.0000000 0.0000000 0.0292000 0.2646000 0.2646000 0.2354000 0.0000000 0.0292000 0.0000000 0.2646000 0.2354000 0.2646000 0.0292000 0.0000000 0.0000000 0.2354000 0.2646000 0.2646000 0.0000000 0.0000000 0.0000000 0.2646000 0.2646000 0.2646000 0.0000000 0.0000000 0.0292000 0.2646000 0.2646000 0.2354000 0.0000000 0.0292000 0.0000000 0.2646000 0.2354000 0.2646000 0.0000000 0.0000000 0.0000000 0.2646000 0.2646000 0.2646000 0.0292000 0.0000000 0.0000000 0.2354000 0.2646000 0.2646000 0.0000000 0.0000000 0.0000000 0.2646000 0.2646000 0.2646000 0.0000000 0.0292000 0.0000000 0.2646000 0.2354000 0.2646000 0.0000000 0.0000000 0.0292000 0.2646000 0.2646000 0.2354000 0.0292000 0.0000000 0.0000000 0.2354000 0.2646000 0.2646000 tnons742 0.0000000 0.0000000 0.0000000 0.2646000 0.2646000 0.2646000 0.0000000 0.0292000 0.0000000 0.2646000 0.2354000 0.2646000 0.0292000 0.0000000 0.0000000 0.2354000 0.2646000 0.2646000 0.0000000 0.0000000 0.0292000 0.2646000 0.2646000 0.2354000 0.0292000 0.0000000 0.0000000 0.2354000 0.2646000 0.2646000 0.0000000 0.0292000 0.0000000 0.2646000 0.2354000 0.2646000 0.0000000 0.0000000 0.0000000 0.2646000 0.2646000 0.2646000 0.0000000 0.0000000 0.0292000 0.2646000 0.2646000 0.2354000 0.0292000 0.0000000 0.0000000 0.2354000 0.2646000 0.2646000 0.0000000 0.0292000 0.0000000 0.2646000 0.2354000 0.2646000 0.0000000 0.0000000 0.0292000 0.2646000 0.2646000 0.2354000 0.0000000 0.0000000 0.0000000 0.2646000 0.2646000 0.2646000 0.0000000 0.0000000 0.0292000 0.2646000 0.2646000 0.2354000 0.0000000 0.0292000 0.0000000 0.2646000 0.2354000 0.2646000 0.0292000 0.0000000 0.0000000 0.2354000 0.2646000 0.2646000 0.0000000 0.0000000 0.0000000 0.2646000 0.2646000 0.2646000 0.0000000 0.0000000 0.0292000 0.2646000 0.2646000 0.2354000 0.0000000 0.0292000 0.0000000 0.2646000 0.2354000 0.2646000 0.0000000 0.0000000 0.0000000 0.2646000 0.2646000 0.2646000 0.0292000 0.0000000 0.0000000 0.2354000 0.2646000 0.2646000 0.0000000 0.0000000 0.0000000 0.2646000 0.2646000 0.2646000 0.0000000 0.0292000 0.0000000 0.2646000 0.2354000 0.2646000 0.0000000 0.0000000 0.0292000 0.2646000 0.2646000 0.2354000 0.0292000 0.0000000 0.0000000 0.2354000 0.2646000 0.2646000 tnons751 0.0000000 0.0000000 0.0000000 0.2648000 0.2648000 0.2648000 0.0000000 0.0296000 0.0000000 0.2648000 0.2352000 0.2648000 0.0296000 0.0000000 0.0000000 0.2352000 0.2648000 0.2648000 0.0000000 0.0000000 0.0296000 0.2648000 0.2648000 0.2352000 0.0296000 0.0000000 0.0000000 0.2352000 0.2648000 0.2648000 0.0000000 0.0296000 0.0000000 0.2648000 0.2352000 0.2648000 0.0000000 0.0000000 0.0000000 0.2648000 0.2648000 0.2648000 0.0000000 0.0000000 0.0296000 0.2648000 0.2648000 0.2352000 0.0296000 0.0000000 0.0000000 0.2352000 0.2648000 0.2648000 0.0000000 0.0296000 0.0000000 0.2648000 0.2352000 0.2648000 0.0000000 0.0000000 0.0296000 0.2648000 0.2648000 0.2352000 0.0000000 0.0000000 0.0000000 0.2648000 0.2648000 0.2648000 0.0000000 0.0000000 0.0296000 0.2648000 0.2648000 0.2352000 0.0000000 0.0296000 0.0000000 0.2648000 0.2352000 0.2648000 0.0296000 0.0000000 0.0000000 0.2352000 0.2648000 0.2648000 0.0000000 0.0000000 0.0000000 0.2648000 0.2648000 0.2648000 0.0000000 0.0000000 0.0296000 0.2648000 0.2648000 0.2352000 0.0000000 0.0296000 0.0000000 0.2648000 0.2352000 0.2648000 0.0000000 0.0000000 0.0000000 0.2648000 0.2648000 0.2648000 0.0296000 0.0000000 0.0000000 0.2352000 0.2648000 0.2648000 0.0000000 0.0000000 0.0000000 0.2648000 0.2648000 0.2648000 0.0000000 0.0296000 0.0000000 0.2648000 0.2352000 0.2648000 0.0000000 0.0000000 0.0296000 0.2648000 0.2648000 0.2352000 0.0296000 0.0000000 0.0000000 0.2352000 0.2648000 0.2648000 tnons752 0.0000000 0.0000000 0.0000000 0.2648000 0.2648000 0.2648000 0.0000000 0.0296000 0.0000000 0.2648000 0.2352000 0.2648000 0.0296000 0.0000000 0.0000000 0.2352000 0.2648000 0.2648000 0.0000000 0.0000000 0.0296000 0.2648000 0.2648000 0.2352000 0.0296000 0.0000000 0.0000000 0.2352000 0.2648000 0.2648000 0.0000000 0.0296000 0.0000000 0.2648000 0.2352000 0.2648000 0.0000000 0.0000000 0.0000000 0.2648000 0.2648000 0.2648000 0.0000000 0.0000000 0.0296000 0.2648000 0.2648000 0.2352000 0.0296000 0.0000000 0.0000000 0.2352000 0.2648000 0.2648000 0.0000000 0.0296000 0.0000000 0.2648000 0.2352000 0.2648000 0.0000000 0.0000000 0.0296000 0.2648000 0.2648000 0.2352000 0.0000000 0.0000000 0.0000000 0.2648000 0.2648000 0.2648000 0.0000000 0.0000000 0.0296000 0.2648000 0.2648000 0.2352000 0.0000000 0.0296000 0.0000000 0.2648000 0.2352000 0.2648000 0.0296000 0.0000000 0.0000000 0.2352000 0.2648000 0.2648000 0.0000000 0.0000000 0.0000000 0.2648000 0.2648000 0.2648000 0.0000000 0.0000000 0.0296000 0.2648000 0.2648000 0.2352000 0.0000000 0.0296000 0.0000000 0.2648000 0.2352000 0.2648000 0.0000000 0.0000000 0.0000000 0.2648000 0.2648000 0.2648000 0.0296000 0.0000000 0.0000000 0.2352000 0.2648000 0.2648000 0.0000000 0.0000000 0.0000000 0.2648000 0.2648000 0.2648000 0.0000000 0.0296000 0.0000000 0.2648000 0.2352000 0.2648000 0.0000000 0.0000000 0.0296000 0.2648000 0.2648000 0.2352000 0.0296000 0.0000000 0.0000000 0.2352000 0.2648000 0.2648000 tnons761 0.0000000 0.0000000 0.0000000 0.2650000 0.2650000 0.2650000 0.0000000 0.0300000 0.0000000 0.2650000 0.2350000 0.2650000 0.0300000 0.0000000 0.0000000 0.2350000 0.2650000 0.2650000 0.0000000 0.0000000 0.0300000 0.2650000 0.2650000 0.2350000 0.0300000 0.0000000 0.0000000 0.2350000 0.2650000 0.2650000 0.0000000 0.0300000 0.0000000 0.2650000 0.2350000 0.2650000 0.0000000 0.0000000 0.0000000 0.2650000 0.2650000 0.2650000 0.0000000 0.0000000 0.0300000 0.2650000 0.2650000 0.2350000 0.0300000 0.0000000 0.0000000 0.2350000 0.2650000 0.2650000 0.0000000 0.0300000 0.0000000 0.2650000 0.2350000 0.2650000 0.0000000 0.0000000 0.0300000 0.2650000 0.2650000 0.2350000 0.0000000 0.0000000 0.0000000 0.2650000 0.2650000 0.2650000 0.0000000 0.0000000 0.0300000 0.2650000 0.2650000 0.2350000 0.0000000 0.0300000 0.0000000 0.2650000 0.2350000 0.2650000 0.0300000 0.0000000 0.0000000 0.2350000 0.2650000 0.2650000 0.0000000 0.0000000 0.0000000 0.2650000 0.2650000 0.2650000 0.0000000 0.0000000 0.0300000 0.2650000 0.2650000 0.2350000 0.0000000 0.0300000 0.0000000 0.2650000 0.2350000 0.2650000 0.0000000 0.0000000 0.0000000 0.2650000 0.2650000 0.2650000 0.0300000 0.0000000 0.0000000 0.2350000 0.2650000 0.2650000 0.0000000 0.0000000 0.0000000 0.2650000 0.2650000 0.2650000 0.0000000 0.0300000 0.0000000 0.2650000 0.2350000 0.2650000 0.0000000 0.0000000 0.0300000 0.2650000 0.2650000 0.2350000 0.0300000 0.0000000 0.0000000 0.2350000 0.2650000 0.2650000 tnons762 0.0000000 0.0000000 0.0000000 0.2650000 0.2650000 0.2650000 0.0000000 0.0300000 0.0000000 0.2650000 0.2350000 0.2650000 0.0300000 0.0000000 0.0000000 0.2350000 0.2650000 0.2650000 0.0000000 0.0000000 0.0300000 0.2650000 0.2650000 0.2350000 0.0300000 0.0000000 0.0000000 0.2350000 0.2650000 0.2650000 0.0000000 0.0300000 0.0000000 0.2650000 0.2350000 0.2650000 0.0000000 0.0000000 0.0000000 0.2650000 0.2650000 0.2650000 0.0000000 0.0000000 0.0300000 0.2650000 0.2650000 0.2350000 0.0300000 0.0000000 0.0000000 0.2350000 0.2650000 0.2650000 0.0000000 0.0300000 0.0000000 0.2650000 0.2350000 0.2650000 0.0000000 0.0000000 0.0300000 0.2650000 0.2650000 0.2350000 0.0000000 0.0000000 0.0000000 0.2650000 0.2650000 0.2650000 0.0000000 0.0000000 0.0300000 0.2650000 0.2650000 0.2350000 0.0000000 0.0300000 0.0000000 0.2650000 0.2350000 0.2650000 0.0300000 0.0000000 0.0000000 0.2350000 0.2650000 0.2650000 0.0000000 0.0000000 0.0000000 0.2650000 0.2650000 0.2650000 0.0000000 0.0000000 0.0300000 0.2650000 0.2650000 0.2350000 0.0000000 0.0300000 0.0000000 0.2650000 0.2350000 0.2650000 0.0000000 0.0000000 0.0000000 0.2650000 0.2650000 0.2650000 0.0300000 0.0000000 0.0000000 0.2350000 0.2650000 0.2650000 0.0000000 0.0000000 0.0000000 0.2650000 0.2650000 0.2650000 0.0000000 0.0300000 0.0000000 0.2650000 0.2350000 0.2650000 0.0000000 0.0000000 0.0300000 0.2650000 0.2650000 0.2350000 0.0300000 0.0000000 0.0000000 0.2350000 0.2650000 0.2650000 tnons771 0.0000000 0.0000000 0.0000000 0.2652000 0.2652000 0.2652000 0.0000000 0.0304000 0.0000000 0.2652000 0.2348000 0.2652000 0.0304000 0.0000000 0.0000000 0.2348000 0.2652000 0.2652000 0.0000000 0.0000000 0.0304000 0.2652000 0.2652000 0.2348000 0.0304000 0.0000000 0.0000000 0.2348000 0.2652000 0.2652000 0.0000000 0.0304000 0.0000000 0.2652000 0.2348000 0.2652000 0.0000000 0.0000000 0.0000000 0.2652000 0.2652000 0.2652000 0.0000000 0.0000000 0.0304000 0.2652000 0.2652000 0.2348000 0.0304000 0.0000000 0.0000000 0.2348000 0.2652000 0.2652000 0.0000000 0.0304000 0.0000000 0.2652000 0.2348000 0.2652000 0.0000000 0.0000000 0.0304000 0.2652000 0.2652000 0.2348000 0.0000000 0.0000000 0.0000000 0.2652000 0.2652000 0.2652000 0.0000000 0.0000000 0.0304000 0.2652000 0.2652000 0.2348000 0.0000000 0.0304000 0.0000000 0.2652000 0.2348000 0.2652000 0.0304000 0.0000000 0.0000000 0.2348000 0.2652000 0.2652000 0.0000000 0.0000000 0.0000000 0.2652000 0.2652000 0.2652000 0.0000000 0.0000000 0.0304000 0.2652000 0.2652000 0.2348000 0.0000000 0.0304000 0.0000000 0.2652000 0.2348000 0.2652000 0.0000000 0.0000000 0.0000000 0.2652000 0.2652000 0.2652000 0.0304000 0.0000000 0.0000000 0.2348000 0.2652000 0.2652000 0.0000000 0.0000000 0.0000000 0.2652000 0.2652000 0.2652000 0.0000000 0.0304000 0.0000000 0.2652000 0.2348000 0.2652000 0.0000000 0.0000000 0.0304000 0.2652000 0.2652000 0.2348000 0.0304000 0.0000000 0.0000000 0.2348000 0.2652000 0.2652000 tnons772 0.0000000 0.0000000 0.0000000 0.2652000 0.2652000 0.2652000 0.0000000 0.0304000 0.0000000 0.2652000 0.2348000 0.2652000 0.0304000 0.0000000 0.0000000 0.2348000 0.2652000 0.2652000 0.0000000 0.0000000 0.0304000 0.2652000 0.2652000 0.2348000 0.0304000 0.0000000 0.0000000 0.2348000 0.2652000 0.2652000 0.0000000 0.0304000 0.0000000 0.2652000 0.2348000 0.2652000 0.0000000 0.0000000 0.0000000 0.2652000 0.2652000 0.2652000 0.0000000 0.0000000 0.0304000 0.2652000 0.2652000 0.2348000 0.0304000 0.0000000 0.0000000 0.2348000 0.2652000 0.2652000 0.0000000 0.0304000 0.0000000 0.2652000 0.2348000 0.2652000 0.0000000 0.0000000 0.0304000 0.2652000 0.2652000 0.2348000 0.0000000 0.0000000 0.0000000 0.2652000 0.2652000 0.2652000 0.0000000 0.0000000 0.0304000 0.2652000 0.2652000 0.2348000 0.0000000 0.0304000 0.0000000 0.2652000 0.2348000 0.2652000 0.0304000 0.0000000 0.0000000 0.2348000 0.2652000 0.2652000 0.0000000 0.0000000 0.0000000 0.2652000 0.2652000 0.2652000 0.0000000 0.0000000 0.0304000 0.2652000 0.2652000 0.2348000 0.0000000 0.0304000 0.0000000 0.2652000 0.2348000 0.2652000 0.0000000 0.0000000 0.0000000 0.2652000 0.2652000 0.2652000 0.0304000 0.0000000 0.0000000 0.2348000 0.2652000 0.2652000 0.0000000 0.0000000 0.0000000 0.2652000 0.2652000 0.2652000 0.0000000 0.0304000 0.0000000 0.2652000 0.2348000 0.2652000 0.0000000 0.0000000 0.0304000 0.2652000 0.2652000 0.2348000 0.0304000 0.0000000 0.0000000 0.2348000 0.2652000 0.2652000 tnons781 0.0000000 0.0000000 0.0000000 0.2654000 0.2654000 0.2654000 0.0000000 0.0308000 0.0000000 0.2654000 0.2346000 0.2654000 0.0308000 0.0000000 0.0000000 0.2346000 0.2654000 0.2654000 0.0000000 0.0000000 0.0308000 0.2654000 0.2654000 0.2346000 0.0308000 0.0000000 0.0000000 0.2346000 0.2654000 0.2654000 0.0000000 0.0308000 0.0000000 0.2654000 0.2346000 0.2654000 0.0000000 0.0000000 0.0000000 0.2654000 0.2654000 0.2654000 0.0000000 0.0000000 0.0308000 0.2654000 0.2654000 0.2346000 0.0308000 0.0000000 0.0000000 0.2346000 0.2654000 0.2654000 0.0000000 0.0308000 0.0000000 0.2654000 0.2346000 0.2654000 0.0000000 0.0000000 0.0308000 0.2654000 0.2654000 0.2346000 0.0000000 0.0000000 0.0000000 0.2654000 0.2654000 0.2654000 0.0000000 0.0000000 0.0308000 0.2654000 0.2654000 0.2346000 0.0000000 0.0308000 0.0000000 0.2654000 0.2346000 0.2654000 0.0308000 0.0000000 0.0000000 0.2346000 0.2654000 0.2654000 0.0000000 0.0000000 0.0000000 0.2654000 0.2654000 0.2654000 0.0000000 0.0000000 0.0308000 0.2654000 0.2654000 0.2346000 0.0000000 0.0308000 0.0000000 0.2654000 0.2346000 0.2654000 0.0000000 0.0000000 0.0000000 0.2654000 0.2654000 0.2654000 0.0308000 0.0000000 0.0000000 0.2346000 0.2654000 0.2654000 0.0000000 0.0000000 0.0000000 0.2654000 0.2654000 0.2654000 0.0000000 0.0308000 0.0000000 0.2654000 0.2346000 0.2654000 0.0000000 0.0000000 0.0308000 0.2654000 0.2654000 0.2346000 0.0308000 0.0000000 0.0000000 0.2346000 0.2654000 0.2654000 tnons782 0.0000000 0.0000000 0.0000000 0.2654000 0.2654000 0.2654000 0.0000000 0.0308000 0.0000000 0.2654000 0.2346000 0.2654000 0.0308000 0.0000000 0.0000000 0.2346000 0.2654000 0.2654000 0.0000000 0.0000000 0.0308000 0.2654000 0.2654000 0.2346000 0.0308000 0.0000000 0.0000000 0.2346000 0.2654000 0.2654000 0.0000000 0.0308000 0.0000000 0.2654000 0.2346000 0.2654000 0.0000000 0.0000000 0.0000000 0.2654000 0.2654000 0.2654000 0.0000000 0.0000000 0.0308000 0.2654000 0.2654000 0.2346000 0.0308000 0.0000000 0.0000000 0.2346000 0.2654000 0.2654000 0.0000000 0.0308000 0.0000000 0.2654000 0.2346000 0.2654000 0.0000000 0.0000000 0.0308000 0.2654000 0.2654000 0.2346000 0.0000000 0.0000000 0.0000000 0.2654000 0.2654000 0.2654000 0.0000000 0.0000000 0.0308000 0.2654000 0.2654000 0.2346000 0.0000000 0.0308000 0.0000000 0.2654000 0.2346000 0.2654000 0.0308000 0.0000000 0.0000000 0.2346000 0.2654000 0.2654000 0.0000000 0.0000000 0.0000000 0.2654000 0.2654000 0.2654000 0.0000000 0.0000000 0.0308000 0.2654000 0.2654000 0.2346000 0.0000000 0.0308000 0.0000000 0.2654000 0.2346000 0.2654000 0.0000000 0.0000000 0.0000000 0.2654000 0.2654000 0.2654000 0.0308000 0.0000000 0.0000000 0.2346000 0.2654000 0.2654000 0.0000000 0.0000000 0.0000000 0.2654000 0.2654000 0.2654000 0.0000000 0.0308000 0.0000000 0.2654000 0.2346000 0.2654000 0.0000000 0.0000000 0.0308000 0.2654000 0.2654000 0.2346000 0.0308000 0.0000000 0.0000000 0.2346000 0.2654000 0.2654000 tnons791 0.0000000 0.0000000 0.0000000 0.2656000 0.2656000 0.2656000 0.0000000 0.0312000 0.0000000 0.2656000 0.2344000 0.2656000 0.0312000 0.0000000 0.0000000 0.2344000 0.2656000 0.2656000 0.0000000 0.0000000 0.0312000 0.2656000 0.2656000 0.2344000 0.0312000 0.0000000 0.0000000 0.2344000 0.2656000 0.2656000 0.0000000 0.0312000 0.0000000 0.2656000 0.2344000 0.2656000 0.0000000 0.0000000 0.0000000 0.2656000 0.2656000 0.2656000 0.0000000 0.0000000 0.0312000 0.2656000 0.2656000 0.2344000 0.0312000 0.0000000 0.0000000 0.2344000 0.2656000 0.2656000 0.0000000 0.0312000 0.0000000 0.2656000 0.2344000 0.2656000 0.0000000 0.0000000 0.0312000 0.2656000 0.2656000 0.2344000 0.0000000 0.0000000 0.0000000 0.2656000 0.2656000 0.2656000 0.0000000 0.0000000 0.0312000 0.2656000 0.2656000 0.2344000 0.0000000 0.0312000 0.0000000 0.2656000 0.2344000 0.2656000 0.0312000 0.0000000 0.0000000 0.2344000 0.2656000 0.2656000 0.0000000 0.0000000 0.0000000 0.2656000 0.2656000 0.2656000 0.0000000 0.0000000 0.0312000 0.2656000 0.2656000 0.2344000 0.0000000 0.0312000 0.0000000 0.2656000 0.2344000 0.2656000 0.0000000 0.0000000 0.0000000 0.2656000 0.2656000 0.2656000 0.0312000 0.0000000 0.0000000 0.2344000 0.2656000 0.2656000 0.0000000 0.0000000 0.0000000 0.2656000 0.2656000 0.2656000 0.0000000 0.0312000 0.0000000 0.2656000 0.2344000 0.2656000 0.0000000 0.0000000 0.0312000 0.2656000 0.2656000 0.2344000 0.0312000 0.0000000 0.0000000 0.2344000 0.2656000 0.2656000 tnons792 0.0000000 0.0000000 0.0000000 0.2656000 0.2656000 0.2656000 0.0000000 0.0312000 0.0000000 0.2656000 0.2344000 0.2656000 0.0312000 0.0000000 0.0000000 0.2344000 0.2656000 0.2656000 0.0000000 0.0000000 0.0312000 0.2656000 0.2656000 0.2344000 0.0312000 0.0000000 0.0000000 0.2344000 0.2656000 0.2656000 0.0000000 0.0312000 0.0000000 0.2656000 0.2344000 0.2656000 0.0000000 0.0000000 0.0000000 0.2656000 0.2656000 0.2656000 0.0000000 0.0000000 0.0312000 0.2656000 0.2656000 0.2344000 0.0312000 0.0000000 0.0000000 0.2344000 0.2656000 0.2656000 0.0000000 0.0312000 0.0000000 0.2656000 0.2344000 0.2656000 0.0000000 0.0000000 0.0312000 0.2656000 0.2656000 0.2344000 0.0000000 0.0000000 0.0000000 0.2656000 0.2656000 0.2656000 0.0000000 0.0000000 0.0312000 0.2656000 0.2656000 0.2344000 0.0000000 0.0312000 0.0000000 0.2656000 0.2344000 0.2656000 0.0312000 0.0000000 0.0000000 0.2344000 0.2656000 0.2656000 0.0000000 0.0000000 0.0000000 0.2656000 0.2656000 0.2656000 0.0000000 0.0000000 0.0312000 0.2656000 0.2656000 0.2344000 0.0000000 0.0312000 0.0000000 0.2656000 0.2344000 0.2656000 0.0000000 0.0000000 0.0000000 0.2656000 0.2656000 0.2656000 0.0312000 0.0000000 0.0000000 0.2344000 0.2656000 0.2656000 0.0000000 0.0000000 0.0000000 0.2656000 0.2656000 0.2656000 0.0000000 0.0312000 0.0000000 0.2656000 0.2344000 0.2656000 0.0000000 0.0000000 0.0312000 0.2656000 0.2656000 0.2344000 0.0312000 0.0000000 0.0000000 0.2344000 0.2656000 0.2656000 tnons801 0.0000000 0.0000000 0.0000000 0.2658000 0.2658000 0.2658000 0.0000000 0.0316000 0.0000000 0.2658000 0.2342000 0.2658000 0.0316000 0.0000000 -0.0000000 0.2342000 0.2658000 0.2658000 -0.0000000 0.0000000 0.0316000 0.2658000 0.2658000 0.2342000 0.0316000 0.0000000 0.0000000 0.2342000 0.2658000 0.2658000 -0.0000000 0.0316000 0.0000000 0.2658000 0.2342000 0.2658000 0.0000000 0.0000000 -0.0000000 0.2658000 0.2658000 0.2658000 0.0000000 0.0000000 0.0316000 0.2658000 0.2658000 0.2342000 0.0316000 0.0000000 0.0000000 0.2342000 0.2658000 0.2658000 -0.0000000 0.0316000 0.0000000 0.2658000 0.2342000 0.2658000 0.0000000 0.0000000 0.0316000 0.2658000 0.2658000 0.2342000 0.0000000 0.0000000 -0.0000000 0.2658000 0.2658000 0.2658000 0.0000000 0.0000000 0.0316000 0.2658000 0.2658000 0.2342000 0.0000000 0.0316000 -0.0000000 0.2658000 0.2342000 0.2658000 0.0316000 0.0000000 0.0000000 0.2342000 0.2658000 0.2658000 -0.0000000 0.0000000 0.0000000 0.2658000 0.2658000 0.2658000 0.0000000 0.0000000 0.0316000 0.2658000 0.2658000 0.2342000 0.0000000 0.0316000 -0.0000000 0.2658000 0.2342000 0.2658000 -0.0000000 0.0000000 0.0000000 0.2658000 0.2658000 0.2658000 0.0316000 0.0000000 0.0000000 0.2342000 0.2658000 0.2658000 0.0000000 0.0000000 0.0000000 0.2658000 0.2658000 0.2658000 0.0000000 0.0316000 0.0000000 0.2658000 0.2342000 0.2658000 -0.0000000 0.0000000 0.0316000 0.2658000 0.2658000 0.2342000 0.0316000 0.0000000 -0.0000000 0.2342000 0.2658000 0.2658000 tnons802 0.0000000 0.0000000 0.0000000 0.2658000 0.2658000 0.2658000 0.0000000 0.0316000 0.0000000 0.2658000 0.2342000 0.2658000 0.0316000 0.0000000 -0.0000000 0.2342000 0.2658000 0.2658000 -0.0000000 0.0000000 0.0316000 0.2658000 0.2658000 0.2342000 0.0316000 0.0000000 0.0000000 0.2342000 0.2658000 0.2658000 -0.0000000 0.0316000 0.0000000 0.2658000 0.2342000 0.2658000 0.0000000 0.0000000 -0.0000000 0.2658000 0.2658000 0.2658000 0.0000000 0.0000000 0.0316000 0.2658000 0.2658000 0.2342000 0.0316000 0.0000000 0.0000000 0.2342000 0.2658000 0.2658000 -0.0000000 0.0316000 0.0000000 0.2658000 0.2342000 0.2658000 0.0000000 0.0000000 0.0316000 0.2658000 0.2658000 0.2342000 0.0000000 0.0000000 -0.0000000 0.2658000 0.2658000 0.2658000 0.0000000 0.0000000 0.0316000 0.2658000 0.2658000 0.2342000 0.0000000 0.0316000 -0.0000000 0.2658000 0.2342000 0.2658000 0.0316000 0.0000000 0.0000000 0.2342000 0.2658000 0.2658000 -0.0000000 0.0000000 0.0000000 0.2658000 0.2658000 0.2658000 0.0000000 0.0000000 0.0316000 0.2658000 0.2658000 0.2342000 0.0000000 0.0316000 -0.0000000 0.2658000 0.2342000 0.2658000 -0.0000000 0.0000000 0.0000000 0.2658000 0.2658000 0.2658000 0.0316000 0.0000000 0.0000000 0.2342000 0.2658000 0.2658000 0.0000000 0.0000000 0.0000000 0.2658000 0.2658000 0.2658000 0.0000000 0.0316000 0.0000000 0.2658000 0.2342000 0.2658000 -0.0000000 0.0000000 0.0316000 0.2658000 0.2658000 0.2342000 0.0316000 0.0000000 -0.0000000 0.2342000 0.2658000 0.2658000 tnons811 0.0000000 0.0000000 0.0000000 0.2660000 0.2660000 0.2660000 0.0000000 0.0320000 0.0000000 0.2660000 0.2340000 0.2660000 0.0320000 0.0000000 0.0000000 0.2340000 0.2660000 0.2660000 0.0000000 0.0000000 0.0320000 0.2660000 0.2660000 0.2340000 0.0320000 0.0000000 0.0000000 0.2340000 0.2660000 0.2660000 0.0000000 0.0320000 0.0000000 0.2660000 0.2340000 0.2660000 0.0000000 0.0000000 0.0000000 0.2660000 0.2660000 0.2660000 0.0000000 0.0000000 0.0320000 0.2660000 0.2660000 0.2340000 0.0320000 0.0000000 0.0000000 0.2340000 0.2660000 0.2660000 0.0000000 0.0320000 0.0000000 0.2660000 0.2340000 0.2660000 0.0000000 0.0000000 0.0320000 0.2660000 0.2660000 0.2340000 0.0000000 0.0000000 0.0000000 0.2660000 0.2660000 0.2660000 0.0000000 0.0000000 0.0320000 0.2660000 0.2660000 0.2340000 0.0000000 0.0320000 0.0000000 0.2660000 0.2340000 0.2660000 0.0320000 0.0000000 0.0000000 0.2340000 0.2660000 0.2660000 0.0000000 0.0000000 0.0000000 0.2660000 0.2660000 0.2660000 0.0000000 0.0000000 0.0320000 0.2660000 0.2660000 0.2340000 0.0000000 0.0320000 0.0000000 0.2660000 0.2340000 0.2660000 0.0000000 0.0000000 0.0000000 0.2660000 0.2660000 0.2660000 0.0320000 0.0000000 0.0000000 0.2340000 0.2660000 0.2660000 0.0000000 0.0000000 0.0000000 0.2660000 0.2660000 0.2660000 0.0000000 0.0320000 0.0000000 0.2660000 0.2340000 0.2660000 0.0000000 0.0000000 0.0320000 0.2660000 0.2660000 0.2340000 0.0320000 0.0000000 0.0000000 0.2340000 0.2660000 0.2660000 tnons812 0.0000000 0.0000000 0.0000000 0.2660000 0.2660000 0.2660000 0.0000000 0.0320000 0.0000000 0.2660000 0.2340000 0.2660000 0.0320000 0.0000000 0.0000000 0.2340000 0.2660000 0.2660000 0.0000000 0.0000000 0.0320000 0.2660000 0.2660000 0.2340000 0.0320000 0.0000000 0.0000000 0.2340000 0.2660000 0.2660000 0.0000000 0.0320000 0.0000000 0.2660000 0.2340000 0.2660000 0.0000000 0.0000000 0.0000000 0.2660000 0.2660000 0.2660000 0.0000000 0.0000000 0.0320000 0.2660000 0.2660000 0.2340000 0.0320000 0.0000000 0.0000000 0.2340000 0.2660000 0.2660000 0.0000000 0.0320000 0.0000000 0.2660000 0.2340000 0.2660000 0.0000000 0.0000000 0.0320000 0.2660000 0.2660000 0.2340000 0.0000000 0.0000000 0.0000000 0.2660000 0.2660000 0.2660000 0.0000000 0.0000000 0.0320000 0.2660000 0.2660000 0.2340000 0.0000000 0.0320000 0.0000000 0.2660000 0.2340000 0.2660000 0.0320000 0.0000000 0.0000000 0.2340000 0.2660000 0.2660000 0.0000000 0.0000000 0.0000000 0.2660000 0.2660000 0.2660000 0.0000000 0.0000000 0.0320000 0.2660000 0.2660000 0.2340000 0.0000000 0.0320000 0.0000000 0.2660000 0.2340000 0.2660000 0.0000000 0.0000000 0.0000000 0.2660000 0.2660000 0.2660000 0.0320000 0.0000000 0.0000000 0.2340000 0.2660000 0.2660000 0.0000000 0.0000000 0.0000000 0.2660000 0.2660000 0.2660000 0.0000000 0.0320000 0.0000000 0.2660000 0.2340000 0.2660000 0.0000000 0.0000000 0.0320000 0.2660000 0.2660000 0.2340000 0.0320000 0.0000000 0.0000000 0.2340000 0.2660000 0.2660000 tnons821 0.0000000 0.0000000 0.0000000 0.2662000 0.2662000 0.2662000 0.0000000 0.0324000 0.0000000 0.2662000 0.2338000 0.2662000 0.0324000 0.0000000 -0.0000000 0.2338000 0.2662000 0.2662000 -0.0000000 0.0000000 0.0324000 0.2662000 0.2662000 0.2338000 0.0324000 0.0000000 0.0000000 0.2338000 0.2662000 0.2662000 -0.0000000 0.0324000 0.0000000 0.2662000 0.2338000 0.2662000 0.0000000 0.0000000 -0.0000000 0.2662000 0.2662000 0.2662000 0.0000000 0.0000000 0.0324000 0.2662000 0.2662000 0.2338000 0.0324000 0.0000000 0.0000000 0.2338000 0.2662000 0.2662000 -0.0000000 0.0324000 0.0000000 0.2662000 0.2338000 0.2662000 0.0000000 0.0000000 0.0324000 0.2662000 0.2662000 0.2338000 0.0000000 0.0000000 -0.0000000 0.2662000 0.2662000 0.2662000 0.0000000 0.0000000 0.0324000 0.2662000 0.2662000 0.2338000 0.0000000 0.0324000 -0.0000000 0.2662000 0.2338000 0.2662000 0.0324000 0.0000000 0.0000000 0.2338000 0.2662000 0.2662000 -0.0000000 0.0000000 0.0000000 0.2662000 0.2662000 0.2662000 0.0000000 0.0000000 0.0324000 0.2662000 0.2662000 0.2338000 0.0000000 0.0324000 -0.0000000 0.2662000 0.2338000 0.2662000 -0.0000000 0.0000000 0.0000000 0.2662000 0.2662000 0.2662000 0.0324000 0.0000000 0.0000000 0.2338000 0.2662000 0.2662000 0.0000000 0.0000000 0.0000000 0.2662000 0.2662000 0.2662000 0.0000000 0.0324000 0.0000000 0.2662000 0.2338000 0.2662000 -0.0000000 0.0000000 0.0324000 0.2662000 0.2662000 0.2338000 0.0324000 0.0000000 -0.0000000 0.2338000 0.2662000 0.2662000 tnons822 0.0000000 0.0000000 0.0000000 0.2662000 0.2662000 0.2662000 0.0000000 0.0324000 0.0000000 0.2662000 0.2338000 0.2662000 0.0324000 0.0000000 -0.0000000 0.2338000 0.2662000 0.2662000 -0.0000000 0.0000000 0.0324000 0.2662000 0.2662000 0.2338000 0.0324000 0.0000000 0.0000000 0.2338000 0.2662000 0.2662000 -0.0000000 0.0324000 0.0000000 0.2662000 0.2338000 0.2662000 0.0000000 0.0000000 -0.0000000 0.2662000 0.2662000 0.2662000 0.0000000 0.0000000 0.0324000 0.2662000 0.2662000 0.2338000 0.0324000 0.0000000 0.0000000 0.2338000 0.2662000 0.2662000 -0.0000000 0.0324000 0.0000000 0.2662000 0.2338000 0.2662000 0.0000000 0.0000000 0.0324000 0.2662000 0.2662000 0.2338000 0.0000000 0.0000000 -0.0000000 0.2662000 0.2662000 0.2662000 0.0000000 0.0000000 0.0324000 0.2662000 0.2662000 0.2338000 0.0000000 0.0324000 -0.0000000 0.2662000 0.2338000 0.2662000 0.0324000 0.0000000 0.0000000 0.2338000 0.2662000 0.2662000 -0.0000000 0.0000000 0.0000000 0.2662000 0.2662000 0.2662000 0.0000000 0.0000000 0.0324000 0.2662000 0.2662000 0.2338000 0.0000000 0.0324000 -0.0000000 0.2662000 0.2338000 0.2662000 -0.0000000 0.0000000 0.0000000 0.2662000 0.2662000 0.2662000 0.0324000 0.0000000 0.0000000 0.2338000 0.2662000 0.2662000 0.0000000 0.0000000 0.0000000 0.2662000 0.2662000 0.2662000 0.0000000 0.0324000 0.0000000 0.2662000 0.2338000 0.2662000 -0.0000000 0.0000000 0.0324000 0.2662000 0.2662000 0.2338000 0.0324000 0.0000000 -0.0000000 0.2338000 0.2662000 0.2662000 tnons831 0.0000000 0.0000000 0.0000000 0.2664000 0.2664000 0.2664000 0.0000000 0.0328000 0.0000000 0.2664000 0.2336000 0.2664000 0.0328000 -0.0000000 0.0000000 0.2336000 0.2664000 0.2664000 0.0000000 -0.0000000 0.0328000 0.2664000 0.2664000 0.2336000 0.0328000 0.0000000 0.0000000 0.2336000 0.2664000 0.2664000 0.0000000 0.0328000 0.0000000 0.2664000 0.2336000 0.2664000 0.0000000 -0.0000000 0.0000000 0.2664000 0.2664000 0.2664000 0.0000000 -0.0000000 0.0328000 0.2664000 0.2664000 0.2336000 0.0328000 0.0000000 0.0000000 0.2336000 0.2664000 0.2664000 0.0000000 0.0328000 0.0000000 0.2664000 0.2336000 0.2664000 0.0000000 -0.0000000 0.0328000 0.2664000 0.2664000 0.2336000 0.0000000 -0.0000000 0.0000000 0.2664000 0.2664000 0.2664000 0.0000000 0.0000000 0.0328000 0.2664000 0.2664000 0.2336000 0.0000000 0.0328000 0.0000000 0.2664000 0.2336000 0.2664000 0.0328000 -0.0000000 0.0000000 0.2336000 0.2664000 0.2664000 0.0000000 -0.0000000 0.0000000 0.2664000 0.2664000 0.2664000 0.0000000 0.0000000 0.0328000 0.2664000 0.2664000 0.2336000 0.0000000 0.0328000 0.0000000 0.2664000 0.2336000 0.2664000 0.0000000 -0.0000000 0.0000000 0.2664000 0.2664000 0.2664000 0.0328000 -0.0000000 0.0000000 0.2336000 0.2664000 0.2664000 0.0000000 0.0000000 0.0000000 0.2664000 0.2664000 0.2664000 0.0000000 0.0328000 0.0000000 0.2664000 0.2336000 0.2664000 0.0000000 -0.0000000 0.0328000 0.2664000 0.2664000 0.2336000 0.0328000 -0.0000000 0.0000000 0.2336000 0.2664000 0.2664000 tnons832 0.0000000 0.0000000 0.0000000 0.2664000 0.2664000 0.2664000 0.0000000 0.0328000 0.0000000 0.2664000 0.2336000 0.2664000 0.0328000 -0.0000000 0.0000000 0.2336000 0.2664000 0.2664000 0.0000000 -0.0000000 0.0328000 0.2664000 0.2664000 0.2336000 0.0328000 0.0000000 0.0000000 0.2336000 0.2664000 0.2664000 0.0000000 0.0328000 0.0000000 0.2664000 0.2336000 0.2664000 0.0000000 -0.0000000 0.0000000 0.2664000 0.2664000 0.2664000 0.0000000 -0.0000000 0.0328000 0.2664000 0.2664000 0.2336000 0.0328000 0.0000000 0.0000000 0.2336000 0.2664000 0.2664000 0.0000000 0.0328000 0.0000000 0.2664000 0.2336000 0.2664000 0.0000000 -0.0000000 0.0328000 0.2664000 0.2664000 0.2336000 0.0000000 -0.0000000 0.0000000 0.2664000 0.2664000 0.2664000 0.0000000 0.0000000 0.0328000 0.2664000 0.2664000 0.2336000 0.0000000 0.0328000 0.0000000 0.2664000 0.2336000 0.2664000 0.0328000 -0.0000000 0.0000000 0.2336000 0.2664000 0.2664000 0.0000000 -0.0000000 0.0000000 0.2664000 0.2664000 0.2664000 0.0000000 0.0000000 0.0328000 0.2664000 0.2664000 0.2336000 0.0000000 0.0328000 0.0000000 0.2664000 0.2336000 0.2664000 0.0000000 -0.0000000 0.0000000 0.2664000 0.2664000 0.2664000 0.0328000 -0.0000000 0.0000000 0.2336000 0.2664000 0.2664000 0.0000000 0.0000000 0.0000000 0.2664000 0.2664000 0.2664000 0.0000000 0.0328000 0.0000000 0.2664000 0.2336000 0.2664000 0.0000000 -0.0000000 0.0328000 0.2664000 0.2664000 0.2336000 0.0328000 -0.0000000 0.0000000 0.2336000 0.2664000 0.2664000 tnons841 0.0000000 0.0000000 0.0000000 0.2666000 0.2666000 0.2666000 0.0000000 0.0332000 0.0000000 0.2666000 0.2334000 0.2666000 0.0332000 0.0000000 0.0000000 0.2334000 0.2666000 0.2666000 0.0000000 0.0000000 0.0332000 0.2666000 0.2666000 0.2334000 0.0332000 0.0000000 0.0000000 0.2334000 0.2666000 0.2666000 0.0000000 0.0332000 0.0000000 0.2666000 0.2334000 0.2666000 0.0000000 0.0000000 0.0000000 0.2666000 0.2666000 0.2666000 0.0000000 0.0000000 0.0332000 0.2666000 0.2666000 0.2334000 0.0332000 0.0000000 0.0000000 0.2334000 0.2666000 0.2666000 0.0000000 0.0332000 0.0000000 0.2666000 0.2334000 0.2666000 0.0000000 0.0000000 0.0332000 0.2666000 0.2666000 0.2334000 0.0000000 0.0000000 0.0000000 0.2666000 0.2666000 0.2666000 0.0000000 0.0000000 0.0332000 0.2666000 0.2666000 0.2334000 0.0000000 0.0332000 0.0000000 0.2666000 0.2334000 0.2666000 0.0332000 0.0000000 0.0000000 0.2334000 0.2666000 0.2666000 0.0000000 0.0000000 0.0000000 0.2666000 0.2666000 0.2666000 0.0000000 0.0000000 0.0332000 0.2666000 0.2666000 0.2334000 0.0000000 0.0332000 0.0000000 0.2666000 0.2334000 0.2666000 0.0000000 0.0000000 0.0000000 0.2666000 0.2666000 0.2666000 0.0332000 0.0000000 0.0000000 0.2334000 0.2666000 0.2666000 0.0000000 0.0000000 0.0000000 0.2666000 0.2666000 0.2666000 0.0000000 0.0332000 0.0000000 0.2666000 0.2334000 0.2666000 0.0000000 0.0000000 0.0332000 0.2666000 0.2666000 0.2334000 0.0332000 0.0000000 0.0000000 0.2334000 0.2666000 0.2666000 tnons842 0.0000000 0.0000000 0.0000000 0.2666000 0.2666000 0.2666000 0.0000000 0.0332000 0.0000000 0.2666000 0.2334000 0.2666000 0.0332000 0.0000000 0.0000000 0.2334000 0.2666000 0.2666000 0.0000000 0.0000000 0.0332000 0.2666000 0.2666000 0.2334000 0.0332000 0.0000000 0.0000000 0.2334000 0.2666000 0.2666000 0.0000000 0.0332000 0.0000000 0.2666000 0.2334000 0.2666000 0.0000000 0.0000000 0.0000000 0.2666000 0.2666000 0.2666000 0.0000000 0.0000000 0.0332000 0.2666000 0.2666000 0.2334000 0.0332000 0.0000000 0.0000000 0.2334000 0.2666000 0.2666000 0.0000000 0.0332000 0.0000000 0.2666000 0.2334000 0.2666000 0.0000000 0.0000000 0.0332000 0.2666000 0.2666000 0.2334000 0.0000000 0.0000000 0.0000000 0.2666000 0.2666000 0.2666000 0.0000000 0.0000000 0.0332000 0.2666000 0.2666000 0.2334000 0.0000000 0.0332000 0.0000000 0.2666000 0.2334000 0.2666000 0.0332000 0.0000000 0.0000000 0.2334000 0.2666000 0.2666000 0.0000000 0.0000000 0.0000000 0.2666000 0.2666000 0.2666000 0.0000000 0.0000000 0.0332000 0.2666000 0.2666000 0.2334000 0.0000000 0.0332000 0.0000000 0.2666000 0.2334000 0.2666000 0.0000000 0.0000000 0.0000000 0.2666000 0.2666000 0.2666000 0.0332000 0.0000000 0.0000000 0.2334000 0.2666000 0.2666000 0.0000000 0.0000000 0.0000000 0.2666000 0.2666000 0.2666000 0.0000000 0.0332000 0.0000000 0.2666000 0.2334000 0.2666000 0.0000000 0.0000000 0.0332000 0.2666000 0.2666000 0.2334000 0.0332000 0.0000000 0.0000000 0.2334000 0.2666000 0.2666000 tnons851 0.0000000 0.0000000 0.0000000 0.2668000 0.2668000 0.2668000 0.0000000 0.0336000 0.0000000 0.2668000 0.2332000 0.2668000 0.0336000 0.0000000 0.0000000 0.2332000 0.2668000 0.2668000 0.0000000 0.0000000 0.0336000 0.2668000 0.2668000 0.2332000 0.0336000 0.0000000 0.0000000 0.2332000 0.2668000 0.2668000 0.0000000 0.0336000 0.0000000 0.2668000 0.2332000 0.2668000 0.0000000 0.0000000 0.0000000 0.2668000 0.2668000 0.2668000 0.0000000 0.0000000 0.0336000 0.2668000 0.2668000 0.2332000 0.0336000 0.0000000 0.0000000 0.2332000 0.2668000 0.2668000 0.0000000 0.0336000 0.0000000 0.2668000 0.2332000 0.2668000 0.0000000 0.0000000 0.0336000 0.2668000 0.2668000 0.2332000 0.0000000 0.0000000 0.0000000 0.2668000 0.2668000 0.2668000 0.0000000 0.0000000 0.0336000 0.2668000 0.2668000 0.2332000 0.0000000 0.0336000 0.0000000 0.2668000 0.2332000 0.2668000 0.0336000 0.0000000 0.0000000 0.2332000 0.2668000 0.2668000 0.0000000 0.0000000 0.0000000 0.2668000 0.2668000 0.2668000 0.0000000 0.0000000 0.0336000 0.2668000 0.2668000 0.2332000 0.0000000 0.0336000 0.0000000 0.2668000 0.2332000 0.2668000 0.0000000 0.0000000 0.0000000 0.2668000 0.2668000 0.2668000 0.0336000 0.0000000 0.0000000 0.2332000 0.2668000 0.2668000 0.0000000 0.0000000 0.0000000 0.2668000 0.2668000 0.2668000 0.0000000 0.0336000 0.0000000 0.2668000 0.2332000 0.2668000 0.0000000 0.0000000 0.0336000 0.2668000 0.2668000 0.2332000 0.0336000 0.0000000 0.0000000 0.2332000 0.2668000 0.2668000 tnons852 0.0000000 0.0000000 0.0000000 0.2668000 0.2668000 0.2668000 0.0000000 0.0336000 0.0000000 0.2668000 0.2332000 0.2668000 0.0336000 0.0000000 0.0000000 0.2332000 0.2668000 0.2668000 0.0000000 0.0000000 0.0336000 0.2668000 0.2668000 0.2332000 0.0336000 0.0000000 0.0000000 0.2332000 0.2668000 0.2668000 0.0000000 0.0336000 0.0000000 0.2668000 0.2332000 0.2668000 0.0000000 0.0000000 0.0000000 0.2668000 0.2668000 0.2668000 0.0000000 0.0000000 0.0336000 0.2668000 0.2668000 0.2332000 0.0336000 0.0000000 0.0000000 0.2332000 0.2668000 0.2668000 0.0000000 0.0336000 0.0000000 0.2668000 0.2332000 0.2668000 0.0000000 0.0000000 0.0336000 0.2668000 0.2668000 0.2332000 0.0000000 0.0000000 0.0000000 0.2668000 0.2668000 0.2668000 0.0000000 0.0000000 0.0336000 0.2668000 0.2668000 0.2332000 0.0000000 0.0336000 0.0000000 0.2668000 0.2332000 0.2668000 0.0336000 0.0000000 0.0000000 0.2332000 0.2668000 0.2668000 0.0000000 0.0000000 0.0000000 0.2668000 0.2668000 0.2668000 0.0000000 0.0000000 0.0336000 0.2668000 0.2668000 0.2332000 0.0000000 0.0336000 0.0000000 0.2668000 0.2332000 0.2668000 0.0000000 0.0000000 0.0000000 0.2668000 0.2668000 0.2668000 0.0336000 0.0000000 0.0000000 0.2332000 0.2668000 0.2668000 0.0000000 0.0000000 0.0000000 0.2668000 0.2668000 0.2668000 0.0000000 0.0336000 0.0000000 0.2668000 0.2332000 0.2668000 0.0000000 0.0000000 0.0336000 0.2668000 0.2668000 0.2332000 0.0336000 0.0000000 0.0000000 0.2332000 0.2668000 0.2668000 tnons861 0.0000000 0.0000000 0.0000000 0.2670000 0.2670000 0.2670000 0.0000000 0.0340000 0.0000000 0.2670000 0.2330000 0.2670000 0.0340000 0.0000000 0.0000000 0.2330000 0.2670000 0.2670000 0.0000000 0.0000000 0.0340000 0.2670000 0.2670000 0.2330000 0.0340000 0.0000000 0.0000000 0.2330000 0.2670000 0.2670000 0.0000000 0.0340000 0.0000000 0.2670000 0.2330000 0.2670000 0.0000000 0.0000000 0.0000000 0.2670000 0.2670000 0.2670000 0.0000000 0.0000000 0.0340000 0.2670000 0.2670000 0.2330000 0.0340000 0.0000000 0.0000000 0.2330000 0.2670000 0.2670000 0.0000000 0.0340000 0.0000000 0.2670000 0.2330000 0.2670000 0.0000000 0.0000000 0.0340000 0.2670000 0.2670000 0.2330000 0.0000000 0.0000000 0.0000000 0.2670000 0.2670000 0.2670000 0.0000000 0.0000000 0.0340000 0.2670000 0.2670000 0.2330000 0.0000000 0.0340000 0.0000000 0.2670000 0.2330000 0.2670000 0.0340000 0.0000000 0.0000000 0.2330000 0.2670000 0.2670000 0.0000000 0.0000000 0.0000000 0.2670000 0.2670000 0.2670000 0.0000000 0.0000000 0.0340000 0.2670000 0.2670000 0.2330000 0.0000000 0.0340000 0.0000000 0.2670000 0.2330000 0.2670000 0.0000000 0.0000000 0.0000000 0.2670000 0.2670000 0.2670000 0.0340000 0.0000000 0.0000000 0.2330000 0.2670000 0.2670000 0.0000000 0.0000000 0.0000000 0.2670000 0.2670000 0.2670000 0.0000000 0.0340000 0.0000000 0.2670000 0.2330000 0.2670000 0.0000000 0.0000000 0.0340000 0.2670000 0.2670000 0.2330000 0.0340000 0.0000000 0.0000000 0.2330000 0.2670000 0.2670000 tnons862 0.0000000 0.0000000 0.0000000 0.2670000 0.2670000 0.2670000 0.0000000 0.0340000 0.0000000 0.2670000 0.2330000 0.2670000 0.0340000 0.0000000 0.0000000 0.2330000 0.2670000 0.2670000 0.0000000 0.0000000 0.0340000 0.2670000 0.2670000 0.2330000 0.0340000 0.0000000 0.0000000 0.2330000 0.2670000 0.2670000 0.0000000 0.0340000 0.0000000 0.2670000 0.2330000 0.2670000 0.0000000 0.0000000 0.0000000 0.2670000 0.2670000 0.2670000 0.0000000 0.0000000 0.0340000 0.2670000 0.2670000 0.2330000 0.0340000 0.0000000 0.0000000 0.2330000 0.2670000 0.2670000 0.0000000 0.0340000 0.0000000 0.2670000 0.2330000 0.2670000 0.0000000 0.0000000 0.0340000 0.2670000 0.2670000 0.2330000 0.0000000 0.0000000 0.0000000 0.2670000 0.2670000 0.2670000 0.0000000 0.0000000 0.0340000 0.2670000 0.2670000 0.2330000 0.0000000 0.0340000 0.0000000 0.2670000 0.2330000 0.2670000 0.0340000 0.0000000 0.0000000 0.2330000 0.2670000 0.2670000 0.0000000 0.0000000 0.0000000 0.2670000 0.2670000 0.2670000 0.0000000 0.0000000 0.0340000 0.2670000 0.2670000 0.2330000 0.0000000 0.0340000 0.0000000 0.2670000 0.2330000 0.2670000 0.0000000 0.0000000 0.0000000 0.2670000 0.2670000 0.2670000 0.0340000 0.0000000 0.0000000 0.2330000 0.2670000 0.2670000 0.0000000 0.0000000 0.0000000 0.2670000 0.2670000 0.2670000 0.0000000 0.0340000 0.0000000 0.2670000 0.2330000 0.2670000 0.0000000 0.0000000 0.0340000 0.2670000 0.2670000 0.2330000 0.0340000 0.0000000 0.0000000 0.2330000 0.2670000 0.2670000 tnons871 0.0000000 0.0000000 0.0000000 0.2672000 0.2672000 0.2672000 0.0000000 0.0344000 0.0000000 0.2672000 0.2328000 0.2672000 0.0344000 0.0000000 0.0000000 0.2328000 0.2672000 0.2672000 0.0000000 0.0000000 0.0344000 0.2672000 0.2672000 0.2328000 0.0344000 0.0000000 0.0000000 0.2328000 0.2672000 0.2672000 0.0000000 0.0344000 0.0000000 0.2672000 0.2328000 0.2672000 0.0000000 0.0000000 0.0000000 0.2672000 0.2672000 0.2672000 0.0000000 0.0000000 0.0344000 0.2672000 0.2672000 0.2328000 0.0344000 0.0000000 0.0000000 0.2328000 0.2672000 0.2672000 0.0000000 0.0344000 0.0000000 0.2672000 0.2328000 0.2672000 0.0000000 0.0000000 0.0344000 0.2672000 0.2672000 0.2328000 0.0000000 0.0000000 0.0000000 0.2672000 0.2672000 0.2672000 0.0000000 0.0000000 0.0344000 0.2672000 0.2672000 0.2328000 0.0000000 0.0344000 0.0000000 0.2672000 0.2328000 0.2672000 0.0344000 0.0000000 0.0000000 0.2328000 0.2672000 0.2672000 0.0000000 0.0000000 0.0000000 0.2672000 0.2672000 0.2672000 0.0000000 0.0000000 0.0344000 0.2672000 0.2672000 0.2328000 0.0000000 0.0344000 0.0000000 0.2672000 0.2328000 0.2672000 0.0000000 0.0000000 0.0000000 0.2672000 0.2672000 0.2672000 0.0344000 0.0000000 0.0000000 0.2328000 0.2672000 0.2672000 0.0000000 0.0000000 0.0000000 0.2672000 0.2672000 0.2672000 0.0000000 0.0344000 0.0000000 0.2672000 0.2328000 0.2672000 0.0000000 0.0000000 0.0344000 0.2672000 0.2672000 0.2328000 0.0344000 0.0000000 0.0000000 0.2328000 0.2672000 0.2672000 tnons872 0.0000000 0.0000000 0.0000000 0.2672000 0.2672000 0.2672000 0.0000000 0.0344000 0.0000000 0.2672000 0.2328000 0.2672000 0.0344000 0.0000000 0.0000000 0.2328000 0.2672000 0.2672000 0.0000000 0.0000000 0.0344000 0.2672000 0.2672000 0.2328000 0.0344000 0.0000000 0.0000000 0.2328000 0.2672000 0.2672000 0.0000000 0.0344000 0.0000000 0.2672000 0.2328000 0.2672000 0.0000000 0.0000000 0.0000000 0.2672000 0.2672000 0.2672000 0.0000000 0.0000000 0.0344000 0.2672000 0.2672000 0.2328000 0.0344000 0.0000000 0.0000000 0.2328000 0.2672000 0.2672000 0.0000000 0.0344000 0.0000000 0.2672000 0.2328000 0.2672000 0.0000000 0.0000000 0.0344000 0.2672000 0.2672000 0.2328000 0.0000000 0.0000000 0.0000000 0.2672000 0.2672000 0.2672000 0.0000000 0.0000000 0.0344000 0.2672000 0.2672000 0.2328000 0.0000000 0.0344000 0.0000000 0.2672000 0.2328000 0.2672000 0.0344000 0.0000000 0.0000000 0.2328000 0.2672000 0.2672000 0.0000000 0.0000000 0.0000000 0.2672000 0.2672000 0.2672000 0.0000000 0.0000000 0.0344000 0.2672000 0.2672000 0.2328000 0.0000000 0.0344000 0.0000000 0.2672000 0.2328000 0.2672000 0.0000000 0.0000000 0.0000000 0.2672000 0.2672000 0.2672000 0.0344000 0.0000000 0.0000000 0.2328000 0.2672000 0.2672000 0.0000000 0.0000000 0.0000000 0.2672000 0.2672000 0.2672000 0.0000000 0.0344000 0.0000000 0.2672000 0.2328000 0.2672000 0.0000000 0.0000000 0.0344000 0.2672000 0.2672000 0.2328000 0.0344000 0.0000000 0.0000000 0.2328000 0.2672000 0.2672000 tnons881 0.0000000 0.0000000 0.0000000 0.2674000 0.2674000 0.2674000 0.0000000 0.0348000 0.0000000 0.2674000 0.2326000 0.2674000 0.0348000 0.0000000 -0.0000000 0.2326000 0.2674000 0.2674000 -0.0000000 0.0000000 0.0348000 0.2674000 0.2674000 0.2326000 0.0348000 0.0000000 0.0000000 0.2326000 0.2674000 0.2674000 -0.0000000 0.0348000 0.0000000 0.2674000 0.2326000 0.2674000 0.0000000 0.0000000 -0.0000000 0.2674000 0.2674000 0.2674000 0.0000000 0.0000000 0.0348000 0.2674000 0.2674000 0.2326000 0.0348000 0.0000000 0.0000000 0.2326000 0.2674000 0.2674000 -0.0000000 0.0348000 0.0000000 0.2674000 0.2326000 0.2674000 0.0000000 0.0000000 0.0348000 0.2674000 0.2674000 0.2326000 0.0000000 0.0000000 -0.0000000 0.2674000 0.2674000 0.2674000 0.0000000 0.0000000 0.0348000 0.2674000 0.2674000 0.2326000 0.0000000 0.0348000 -0.0000000 0.2674000 0.2326000 0.2674000 0.0348000 0.0000000 0.0000000 0.2326000 0.2674000 0.2674000 -0.0000000 0.0000000 0.0000000 0.2674000 0.2674000 0.2674000 0.0000000 0.0000000 0.0348000 0.2674000 0.2674000 0.2326000 0.0000000 0.0348000 -0.0000000 0.2674000 0.2326000 0.2674000 -0.0000000 0.0000000 0.0000000 0.2674000 0.2674000 0.2674000 0.0348000 0.0000000 0.0000000 0.2326000 0.2674000 0.2674000 0.0000000 0.0000000 0.0000000 0.2674000 0.2674000 0.2674000 0.0000000 0.0348000 0.0000000 0.2674000 0.2326000 0.2674000 -0.0000000 0.0000000 0.0348000 0.2674000 0.2674000 0.2326000 0.0348000 0.0000000 -0.0000000 0.2326000 0.2674000 0.2674000 tnons882 0.0000000 0.0000000 0.0000000 0.2674000 0.2674000 0.2674000 0.0000000 0.0348000 0.0000000 0.2674000 0.2326000 0.2674000 0.0348000 0.0000000 -0.0000000 0.2326000 0.2674000 0.2674000 -0.0000000 0.0000000 0.0348000 0.2674000 0.2674000 0.2326000 0.0348000 0.0000000 0.0000000 0.2326000 0.2674000 0.2674000 -0.0000000 0.0348000 0.0000000 0.2674000 0.2326000 0.2674000 0.0000000 0.0000000 -0.0000000 0.2674000 0.2674000 0.2674000 0.0000000 0.0000000 0.0348000 0.2674000 0.2674000 0.2326000 0.0348000 0.0000000 0.0000000 0.2326000 0.2674000 0.2674000 -0.0000000 0.0348000 0.0000000 0.2674000 0.2326000 0.2674000 0.0000000 0.0000000 0.0348000 0.2674000 0.2674000 0.2326000 0.0000000 0.0000000 -0.0000000 0.2674000 0.2674000 0.2674000 0.0000000 0.0000000 0.0348000 0.2674000 0.2674000 0.2326000 0.0000000 0.0348000 -0.0000000 0.2674000 0.2326000 0.2674000 0.0348000 0.0000000 0.0000000 0.2326000 0.2674000 0.2674000 -0.0000000 0.0000000 0.0000000 0.2674000 0.2674000 0.2674000 0.0000000 0.0000000 0.0348000 0.2674000 0.2674000 0.2326000 0.0000000 0.0348000 -0.0000000 0.2674000 0.2326000 0.2674000 -0.0000000 0.0000000 0.0000000 0.2674000 0.2674000 0.2674000 0.0348000 0.0000000 0.0000000 0.2326000 0.2674000 0.2674000 0.0000000 0.0000000 0.0000000 0.2674000 0.2674000 0.2674000 0.0000000 0.0348000 0.0000000 0.2674000 0.2326000 0.2674000 -0.0000000 0.0000000 0.0348000 0.2674000 0.2674000 0.2326000 0.0348000 0.0000000 -0.0000000 0.2326000 0.2674000 0.2674000 tnons891 0.0000000 0.0000000 0.0000000 0.2676000 0.2676000 0.2676000 0.0000000 0.0352000 0.0000000 0.2676000 0.2324000 0.2676000 0.0352000 0.0000000 0.0000000 0.2324000 0.2676000 0.2676000 0.0000000 0.0000000 0.0352000 0.2676000 0.2676000 0.2324000 0.0352000 0.0000000 0.0000000 0.2324000 0.2676000 0.2676000 0.0000000 0.0352000 0.0000000 0.2676000 0.2324000 0.2676000 0.0000000 0.0000000 0.0000000 0.2676000 0.2676000 0.2676000 0.0000000 0.0000000 0.0352000 0.2676000 0.2676000 0.2324000 0.0352000 0.0000000 0.0000000 0.2324000 0.2676000 0.2676000 0.0000000 0.0352000 0.0000000 0.2676000 0.2324000 0.2676000 0.0000000 0.0000000 0.0352000 0.2676000 0.2676000 0.2324000 0.0000000 0.0000000 0.0000000 0.2676000 0.2676000 0.2676000 0.0000000 0.0000000 0.0352000 0.2676000 0.2676000 0.2324000 0.0000000 0.0352000 0.0000000 0.2676000 0.2324000 0.2676000 0.0352000 0.0000000 0.0000000 0.2324000 0.2676000 0.2676000 0.0000000 0.0000000 0.0000000 0.2676000 0.2676000 0.2676000 0.0000000 0.0000000 0.0352000 0.2676000 0.2676000 0.2324000 0.0000000 0.0352000 0.0000000 0.2676000 0.2324000 0.2676000 0.0000000 0.0000000 0.0000000 0.2676000 0.2676000 0.2676000 0.0352000 0.0000000 0.0000000 0.2324000 0.2676000 0.2676000 0.0000000 0.0000000 0.0000000 0.2676000 0.2676000 0.2676000 0.0000000 0.0352000 0.0000000 0.2676000 0.2324000 0.2676000 0.0000000 0.0000000 0.0352000 0.2676000 0.2676000 0.2324000 0.0352000 0.0000000 0.0000000 0.2324000 0.2676000 0.2676000 tnons892 0.0000000 0.0000000 0.0000000 0.2676000 0.2676000 0.2676000 0.0000000 0.0352000 0.0000000 0.2676000 0.2324000 0.2676000 0.0352000 0.0000000 0.0000000 0.2324000 0.2676000 0.2676000 0.0000000 0.0000000 0.0352000 0.2676000 0.2676000 0.2324000 0.0352000 0.0000000 0.0000000 0.2324000 0.2676000 0.2676000 0.0000000 0.0352000 0.0000000 0.2676000 0.2324000 0.2676000 0.0000000 0.0000000 0.0000000 0.2676000 0.2676000 0.2676000 0.0000000 0.0000000 0.0352000 0.2676000 0.2676000 0.2324000 0.0352000 0.0000000 0.0000000 0.2324000 0.2676000 0.2676000 0.0000000 0.0352000 0.0000000 0.2676000 0.2324000 0.2676000 0.0000000 0.0000000 0.0352000 0.2676000 0.2676000 0.2324000 0.0000000 0.0000000 0.0000000 0.2676000 0.2676000 0.2676000 0.0000000 0.0000000 0.0352000 0.2676000 0.2676000 0.2324000 0.0000000 0.0352000 0.0000000 0.2676000 0.2324000 0.2676000 0.0352000 0.0000000 0.0000000 0.2324000 0.2676000 0.2676000 0.0000000 0.0000000 0.0000000 0.2676000 0.2676000 0.2676000 0.0000000 0.0000000 0.0352000 0.2676000 0.2676000 0.2324000 0.0000000 0.0352000 0.0000000 0.2676000 0.2324000 0.2676000 0.0000000 0.0000000 0.0000000 0.2676000 0.2676000 0.2676000 0.0352000 0.0000000 0.0000000 0.2324000 0.2676000 0.2676000 0.0000000 0.0000000 0.0000000 0.2676000 0.2676000 0.2676000 0.0000000 0.0352000 0.0000000 0.2676000 0.2324000 0.2676000 0.0000000 0.0000000 0.0352000 0.2676000 0.2676000 0.2324000 0.0352000 0.0000000 0.0000000 0.2324000 0.2676000 0.2676000 tnons901 0.0000000 0.0000000 0.0000000 0.2678000 0.2678000 0.2678000 0.0000000 0.0356000 0.0000000 0.2678000 0.2322000 0.2678000 0.0356000 0.0000000 0.0000000 0.2322000 0.2678000 0.2678000 0.0000000 0.0000000 0.0356000 0.2678000 0.2678000 0.2322000 0.0356000 0.0000000 0.0000000 0.2322000 0.2678000 0.2678000 0.0000000 0.0356000 0.0000000 0.2678000 0.2322000 0.2678000 0.0000000 0.0000000 0.0000000 0.2678000 0.2678000 0.2678000 0.0000000 0.0000000 0.0356000 0.2678000 0.2678000 0.2322000 0.0356000 0.0000000 0.0000000 0.2322000 0.2678000 0.2678000 0.0000000 0.0356000 0.0000000 0.2678000 0.2322000 0.2678000 0.0000000 0.0000000 0.0356000 0.2678000 0.2678000 0.2322000 0.0000000 0.0000000 0.0000000 0.2678000 0.2678000 0.2678000 0.0000000 0.0000000 0.0356000 0.2678000 0.2678000 0.2322000 0.0000000 0.0356000 0.0000000 0.2678000 0.2322000 0.2678000 0.0356000 0.0000000 0.0000000 0.2322000 0.2678000 0.2678000 0.0000000 0.0000000 0.0000000 0.2678000 0.2678000 0.2678000 0.0000000 0.0000000 0.0356000 0.2678000 0.2678000 0.2322000 0.0000000 0.0356000 0.0000000 0.2678000 0.2322000 0.2678000 0.0000000 0.0000000 0.0000000 0.2678000 0.2678000 0.2678000 0.0356000 0.0000000 0.0000000 0.2322000 0.2678000 0.2678000 0.0000000 0.0000000 0.0000000 0.2678000 0.2678000 0.2678000 0.0000000 0.0356000 0.0000000 0.2678000 0.2322000 0.2678000 0.0000000 0.0000000 0.0356000 0.2678000 0.2678000 0.2322000 0.0356000 0.0000000 0.0000000 0.2322000 0.2678000 0.2678000 tnons902 0.0000000 0.0000000 0.0000000 0.2678000 0.2678000 0.2678000 0.0000000 0.0356000 0.0000000 0.2678000 0.2322000 0.2678000 0.0356000 0.0000000 0.0000000 0.2322000 0.2678000 0.2678000 0.0000000 0.0000000 0.0356000 0.2678000 0.2678000 0.2322000 0.0356000 0.0000000 0.0000000 0.2322000 0.2678000 0.2678000 0.0000000 0.0356000 0.0000000 0.2678000 0.2322000 0.2678000 0.0000000 0.0000000 0.0000000 0.2678000 0.2678000 0.2678000 0.0000000 0.0000000 0.0356000 0.2678000 0.2678000 0.2322000 0.0356000 0.0000000 0.0000000 0.2322000 0.2678000 0.2678000 0.0000000 0.0356000 0.0000000 0.2678000 0.2322000 0.2678000 0.0000000 0.0000000 0.0356000 0.2678000 0.2678000 0.2322000 0.0000000 0.0000000 0.0000000 0.2678000 0.2678000 0.2678000 0.0000000 0.0000000 0.0356000 0.2678000 0.2678000 0.2322000 0.0000000 0.0356000 0.0000000 0.2678000 0.2322000 0.2678000 0.0356000 0.0000000 0.0000000 0.2322000 0.2678000 0.2678000 0.0000000 0.0000000 0.0000000 0.2678000 0.2678000 0.2678000 0.0000000 0.0000000 0.0356000 0.2678000 0.2678000 0.2322000 0.0000000 0.0356000 0.0000000 0.2678000 0.2322000 0.2678000 0.0000000 0.0000000 0.0000000 0.2678000 0.2678000 0.2678000 0.0356000 0.0000000 0.0000000 0.2322000 0.2678000 0.2678000 0.0000000 0.0000000 0.0000000 0.2678000 0.2678000 0.2678000 0.0000000 0.0356000 0.0000000 0.2678000 0.2322000 0.2678000 0.0000000 0.0000000 0.0356000 0.2678000 0.2678000 0.2322000 0.0356000 0.0000000 0.0000000 0.2322000 0.2678000 0.2678000 tnons911 0.0000000 0.0000000 0.0000000 0.2680000 0.2680000 0.2680000 0.0000000 0.0360000 0.0000000 0.2680000 0.2320000 0.2680000 0.0360000 0.0000000 -0.0000000 0.2320000 0.2680000 0.2680000 -0.0000000 0.0000000 0.0360000 0.2680000 0.2680000 0.2320000 0.0360000 0.0000000 0.0000000 0.2320000 0.2680000 0.2680000 -0.0000000 0.0360000 0.0000000 0.2680000 0.2320000 0.2680000 0.0000000 0.0000000 -0.0000000 0.2680000 0.2680000 0.2680000 0.0000000 0.0000000 0.0360000 0.2680000 0.2680000 0.2320000 0.0360000 0.0000000 0.0000000 0.2320000 0.2680000 0.2680000 -0.0000000 0.0360000 0.0000000 0.2680000 0.2320000 0.2680000 0.0000000 0.0000000 0.0360000 0.2680000 0.2680000 0.2320000 0.0000000 0.0000000 -0.0000000 0.2680000 0.2680000 0.2680000 0.0000000 0.0000000 0.0360000 0.2680000 0.2680000 0.2320000 0.0000000 0.0360000 -0.0000000 0.2680000 0.2320000 0.2680000 0.0360000 0.0000000 0.0000000 0.2320000 0.2680000 0.2680000 -0.0000000 0.0000000 0.0000000 0.2680000 0.2680000 0.2680000 0.0000000 0.0000000 0.0360000 0.2680000 0.2680000 0.2320000 0.0000000 0.0360000 -0.0000000 0.2680000 0.2320000 0.2680000 -0.0000000 0.0000000 0.0000000 0.2680000 0.2680000 0.2680000 0.0360000 0.0000000 0.0000000 0.2320000 0.2680000 0.2680000 0.0000000 0.0000000 0.0000000 0.2680000 0.2680000 0.2680000 0.0000000 0.0360000 0.0000000 0.2680000 0.2320000 0.2680000 -0.0000000 0.0000000 0.0360000 0.2680000 0.2680000 0.2320000 0.0360000 0.0000000 -0.0000000 0.2320000 0.2680000 0.2680000 tnons912 0.0000000 0.0000000 0.0000000 0.2680000 0.2680000 0.2680000 0.0000000 0.0360000 0.0000000 0.2680000 0.2320000 0.2680000 0.0360000 0.0000000 -0.0000000 0.2320000 0.2680000 0.2680000 -0.0000000 0.0000000 0.0360000 0.2680000 0.2680000 0.2320000 0.0360000 0.0000000 0.0000000 0.2320000 0.2680000 0.2680000 -0.0000000 0.0360000 0.0000000 0.2680000 0.2320000 0.2680000 0.0000000 0.0000000 -0.0000000 0.2680000 0.2680000 0.2680000 0.0000000 0.0000000 0.0360000 0.2680000 0.2680000 0.2320000 0.0360000 0.0000000 0.0000000 0.2320000 0.2680000 0.2680000 -0.0000000 0.0360000 0.0000000 0.2680000 0.2320000 0.2680000 0.0000000 0.0000000 0.0360000 0.2680000 0.2680000 0.2320000 0.0000000 0.0000000 -0.0000000 0.2680000 0.2680000 0.2680000 0.0000000 0.0000000 0.0360000 0.2680000 0.2680000 0.2320000 0.0000000 0.0360000 -0.0000000 0.2680000 0.2320000 0.2680000 0.0360000 0.0000000 0.0000000 0.2320000 0.2680000 0.2680000 -0.0000000 0.0000000 0.0000000 0.2680000 0.2680000 0.2680000 0.0000000 0.0000000 0.0360000 0.2680000 0.2680000 0.2320000 0.0000000 0.0360000 -0.0000000 0.2680000 0.2320000 0.2680000 -0.0000000 0.0000000 0.0000000 0.2680000 0.2680000 0.2680000 0.0360000 0.0000000 0.0000000 0.2320000 0.2680000 0.2680000 0.0000000 0.0000000 0.0000000 0.2680000 0.2680000 0.2680000 0.0000000 0.0360000 0.0000000 0.2680000 0.2320000 0.2680000 -0.0000000 0.0000000 0.0360000 0.2680000 0.2680000 0.2320000 0.0360000 0.0000000 -0.0000000 0.2320000 0.2680000 0.2680000 tnons921 0.0000000 0.0000000 0.0000000 0.2682000 0.2682000 0.2682000 0.0000000 0.0364000 0.0000000 0.2682000 0.2318000 0.2682000 0.0364000 0.0000000 0.0000000 0.2318000 0.2682000 0.2682000 0.0000000 0.0000000 0.0364000 0.2682000 0.2682000 0.2318000 0.0364000 0.0000000 0.0000000 0.2318000 0.2682000 0.2682000 0.0000000 0.0364000 0.0000000 0.2682000 0.2318000 0.2682000 0.0000000 0.0000000 0.0000000 0.2682000 0.2682000 0.2682000 0.0000000 0.0000000 0.0364000 0.2682000 0.2682000 0.2318000 0.0364000 0.0000000 0.0000000 0.2318000 0.2682000 0.2682000 0.0000000 0.0364000 0.0000000 0.2682000 0.2318000 0.2682000 0.0000000 0.0000000 0.0364000 0.2682000 0.2682000 0.2318000 0.0000000 0.0000000 0.0000000 0.2682000 0.2682000 0.2682000 0.0000000 0.0000000 0.0364000 0.2682000 0.2682000 0.2318000 0.0000000 0.0364000 0.0000000 0.2682000 0.2318000 0.2682000 0.0364000 0.0000000 0.0000000 0.2318000 0.2682000 0.2682000 0.0000000 0.0000000 0.0000000 0.2682000 0.2682000 0.2682000 0.0000000 0.0000000 0.0364000 0.2682000 0.2682000 0.2318000 0.0000000 0.0364000 0.0000000 0.2682000 0.2318000 0.2682000 0.0000000 0.0000000 0.0000000 0.2682000 0.2682000 0.2682000 0.0364000 0.0000000 0.0000000 0.2318000 0.2682000 0.2682000 0.0000000 0.0000000 0.0000000 0.2682000 0.2682000 0.2682000 0.0000000 0.0364000 0.0000000 0.2682000 0.2318000 0.2682000 0.0000000 0.0000000 0.0364000 0.2682000 0.2682000 0.2318000 0.0364000 0.0000000 0.0000000 0.2318000 0.2682000 0.2682000 tnons922 0.0000000 0.0000000 0.0000000 0.2682000 0.2682000 0.2682000 0.0000000 0.0364000 0.0000000 0.2682000 0.2318000 0.2682000 0.0364000 0.0000000 0.0000000 0.2318000 0.2682000 0.2682000 0.0000000 0.0000000 0.0364000 0.2682000 0.2682000 0.2318000 0.0364000 0.0000000 0.0000000 0.2318000 0.2682000 0.2682000 0.0000000 0.0364000 0.0000000 0.2682000 0.2318000 0.2682000 0.0000000 0.0000000 0.0000000 0.2682000 0.2682000 0.2682000 0.0000000 0.0000000 0.0364000 0.2682000 0.2682000 0.2318000 0.0364000 0.0000000 0.0000000 0.2318000 0.2682000 0.2682000 0.0000000 0.0364000 0.0000000 0.2682000 0.2318000 0.2682000 0.0000000 0.0000000 0.0364000 0.2682000 0.2682000 0.2318000 0.0000000 0.0000000 0.0000000 0.2682000 0.2682000 0.2682000 0.0000000 0.0000000 0.0364000 0.2682000 0.2682000 0.2318000 0.0000000 0.0364000 0.0000000 0.2682000 0.2318000 0.2682000 0.0364000 0.0000000 0.0000000 0.2318000 0.2682000 0.2682000 0.0000000 0.0000000 0.0000000 0.2682000 0.2682000 0.2682000 0.0000000 0.0000000 0.0364000 0.2682000 0.2682000 0.2318000 0.0000000 0.0364000 0.0000000 0.2682000 0.2318000 0.2682000 0.0000000 0.0000000 0.0000000 0.2682000 0.2682000 0.2682000 0.0364000 0.0000000 0.0000000 0.2318000 0.2682000 0.2682000 0.0000000 0.0000000 0.0000000 0.2682000 0.2682000 0.2682000 0.0000000 0.0364000 0.0000000 0.2682000 0.2318000 0.2682000 0.0000000 0.0000000 0.0364000 0.2682000 0.2682000 0.2318000 0.0364000 0.0000000 0.0000000 0.2318000 0.2682000 0.2682000 tnons931 0.0000000 0.0000000 0.0000000 0.2684000 0.2684000 0.2684000 0.0000000 0.0368000 0.0000000 0.2684000 0.2316000 0.2684000 0.0368000 0.0000000 -0.0000000 0.2316000 0.2684000 0.2684000 -0.0000000 0.0000000 0.0368000 0.2684000 0.2684000 0.2316000 0.0368000 0.0000000 0.0000000 0.2316000 0.2684000 0.2684000 -0.0000000 0.0368000 0.0000000 0.2684000 0.2316000 0.2684000 0.0000000 0.0000000 -0.0000000 0.2684000 0.2684000 0.2684000 0.0000000 0.0000000 0.0368000 0.2684000 0.2684000 0.2316000 0.0368000 0.0000000 0.0000000 0.2316000 0.2684000 0.2684000 -0.0000000 0.0368000 0.0000000 0.2684000 0.2316000 0.2684000 0.0000000 0.0000000 0.0368000 0.2684000 0.2684000 0.2316000 0.0000000 0.0000000 -0.0000000 0.2684000 0.2684000 0.2684000 0.0000000 0.0000000 0.0368000 0.2684000 0.2684000 0.2316000 0.0000000 0.0368000 -0.0000000 0.2684000 0.2316000 0.2684000 0.0368000 0.0000000 0.0000000 0.2316000 0.2684000 0.2684000 -0.0000000 0.0000000 0.0000000 0.2684000 0.2684000 0.2684000 0.0000000 0.0000000 0.0368000 0.2684000 0.2684000 0.2316000 0.0000000 0.0368000 -0.0000000 0.2684000 0.2316000 0.2684000 -0.0000000 0.0000000 0.0000000 0.2684000 0.2684000 0.2684000 0.0368000 0.0000000 0.0000000 0.2316000 0.2684000 0.2684000 0.0000000 0.0000000 0.0000000 0.2684000 0.2684000 0.2684000 0.0000000 0.0368000 0.0000000 0.2684000 0.2316000 0.2684000 -0.0000000 0.0000000 0.0368000 0.2684000 0.2684000 0.2316000 0.0368000 0.0000000 -0.0000000 0.2316000 0.2684000 0.2684000 tnons932 0.0000000 0.0000000 0.0000000 0.2684000 0.2684000 0.2684000 0.0000000 0.0368000 0.0000000 0.2684000 0.2316000 0.2684000 0.0368000 0.0000000 -0.0000000 0.2316000 0.2684000 0.2684000 -0.0000000 0.0000000 0.0368000 0.2684000 0.2684000 0.2316000 0.0368000 0.0000000 0.0000000 0.2316000 0.2684000 0.2684000 -0.0000000 0.0368000 0.0000000 0.2684000 0.2316000 0.2684000 0.0000000 0.0000000 -0.0000000 0.2684000 0.2684000 0.2684000 0.0000000 0.0000000 0.0368000 0.2684000 0.2684000 0.2316000 0.0368000 0.0000000 0.0000000 0.2316000 0.2684000 0.2684000 -0.0000000 0.0368000 0.0000000 0.2684000 0.2316000 0.2684000 0.0000000 0.0000000 0.0368000 0.2684000 0.2684000 0.2316000 0.0000000 0.0000000 -0.0000000 0.2684000 0.2684000 0.2684000 0.0000000 0.0000000 0.0368000 0.2684000 0.2684000 0.2316000 0.0000000 0.0368000 -0.0000000 0.2684000 0.2316000 0.2684000 0.0368000 0.0000000 0.0000000 0.2316000 0.2684000 0.2684000 -0.0000000 0.0000000 0.0000000 0.2684000 0.2684000 0.2684000 0.0000000 0.0000000 0.0368000 0.2684000 0.2684000 0.2316000 0.0000000 0.0368000 -0.0000000 0.2684000 0.2316000 0.2684000 -0.0000000 0.0000000 0.0000000 0.2684000 0.2684000 0.2684000 0.0368000 0.0000000 0.0000000 0.2316000 0.2684000 0.2684000 0.0000000 0.0000000 0.0000000 0.2684000 0.2684000 0.2684000 0.0000000 0.0368000 0.0000000 0.2684000 0.2316000 0.2684000 -0.0000000 0.0000000 0.0368000 0.2684000 0.2684000 0.2316000 0.0368000 0.0000000 -0.0000000 0.2316000 0.2684000 0.2684000 tnons941 0.0000000 0.0000000 0.0000000 0.2686000 0.2686000 0.2686000 0.0000000 0.0372000 0.0000000 0.2686000 0.2314000 0.2686000 0.0372000 -0.0000000 0.0000000 0.2314000 0.2686000 0.2686000 0.0000000 -0.0000000 0.0372000 0.2686000 0.2686000 0.2314000 0.0372000 0.0000000 0.0000000 0.2314000 0.2686000 0.2686000 0.0000000 0.0372000 0.0000000 0.2686000 0.2314000 0.2686000 0.0000000 -0.0000000 0.0000000 0.2686000 0.2686000 0.2686000 0.0000000 -0.0000000 0.0372000 0.2686000 0.2686000 0.2314000 0.0372000 0.0000000 0.0000000 0.2314000 0.2686000 0.2686000 0.0000000 0.0372000 0.0000000 0.2686000 0.2314000 0.2686000 0.0000000 -0.0000000 0.0372000 0.2686000 0.2686000 0.2314000 0.0000000 -0.0000000 0.0000000 0.2686000 0.2686000 0.2686000 0.0000000 0.0000000 0.0372000 0.2686000 0.2686000 0.2314000 0.0000000 0.0372000 0.0000000 0.2686000 0.2314000 0.2686000 0.0372000 -0.0000000 0.0000000 0.2314000 0.2686000 0.2686000 0.0000000 -0.0000000 0.0000000 0.2686000 0.2686000 0.2686000 0.0000000 0.0000000 0.0372000 0.2686000 0.2686000 0.2314000 0.0000000 0.0372000 0.0000000 0.2686000 0.2314000 0.2686000 0.0000000 -0.0000000 0.0000000 0.2686000 0.2686000 0.2686000 0.0372000 -0.0000000 0.0000000 0.2314000 0.2686000 0.2686000 0.0000000 0.0000000 0.0000000 0.2686000 0.2686000 0.2686000 0.0000000 0.0372000 0.0000000 0.2686000 0.2314000 0.2686000 0.0000000 -0.0000000 0.0372000 0.2686000 0.2686000 0.2314000 0.0372000 -0.0000000 0.0000000 0.2314000 0.2686000 0.2686000 tnons942 0.0000000 0.0000000 0.0000000 0.2686000 0.2686000 0.2686000 0.0000000 0.0372000 0.0000000 0.2686000 0.2314000 0.2686000 0.0372000 -0.0000000 0.0000000 0.2314000 0.2686000 0.2686000 0.0000000 -0.0000000 0.0372000 0.2686000 0.2686000 0.2314000 0.0372000 0.0000000 0.0000000 0.2314000 0.2686000 0.2686000 0.0000000 0.0372000 0.0000000 0.2686000 0.2314000 0.2686000 0.0000000 -0.0000000 0.0000000 0.2686000 0.2686000 0.2686000 0.0000000 -0.0000000 0.0372000 0.2686000 0.2686000 0.2314000 0.0372000 0.0000000 0.0000000 0.2314000 0.2686000 0.2686000 0.0000000 0.0372000 0.0000000 0.2686000 0.2314000 0.2686000 0.0000000 -0.0000000 0.0372000 0.2686000 0.2686000 0.2314000 0.0000000 -0.0000000 0.0000000 0.2686000 0.2686000 0.2686000 0.0000000 0.0000000 0.0372000 0.2686000 0.2686000 0.2314000 0.0000000 0.0372000 0.0000000 0.2686000 0.2314000 0.2686000 0.0372000 -0.0000000 0.0000000 0.2314000 0.2686000 0.2686000 0.0000000 -0.0000000 0.0000000 0.2686000 0.2686000 0.2686000 0.0000000 0.0000000 0.0372000 0.2686000 0.2686000 0.2314000 0.0000000 0.0372000 0.0000000 0.2686000 0.2314000 0.2686000 0.0000000 -0.0000000 0.0000000 0.2686000 0.2686000 0.2686000 0.0372000 -0.0000000 0.0000000 0.2314000 0.2686000 0.2686000 0.0000000 0.0000000 0.0000000 0.2686000 0.2686000 0.2686000 0.0000000 0.0372000 0.0000000 0.2686000 0.2314000 0.2686000 0.0000000 -0.0000000 0.0372000 0.2686000 0.2686000 0.2314000 0.0372000 -0.0000000 0.0000000 0.2314000 0.2686000 0.2686000 tnons951 0.0000000 0.0000000 0.0000000 0.2688000 0.2688000 0.2688000 0.0000000 0.0376000 0.0000000 0.2688000 0.2312000 0.2688000 0.0376000 0.0000000 0.0000000 0.2312000 0.2688000 0.2688000 0.0000000 0.0000000 0.0376000 0.2688000 0.2688000 0.2312000 0.0376000 0.0000000 0.0000000 0.2312000 0.2688000 0.2688000 0.0000000 0.0376000 0.0000000 0.2688000 0.2312000 0.2688000 0.0000000 0.0000000 0.0000000 0.2688000 0.2688000 0.2688000 0.0000000 0.0000000 0.0376000 0.2688000 0.2688000 0.2312000 0.0376000 0.0000000 0.0000000 0.2312000 0.2688000 0.2688000 0.0000000 0.0376000 0.0000000 0.2688000 0.2312000 0.2688000 0.0000000 0.0000000 0.0376000 0.2688000 0.2688000 0.2312000 0.0000000 0.0000000 0.0000000 0.2688000 0.2688000 0.2688000 0.0000000 0.0000000 0.0376000 0.2688000 0.2688000 0.2312000 0.0000000 0.0376000 0.0000000 0.2688000 0.2312000 0.2688000 0.0376000 0.0000000 0.0000000 0.2312000 0.2688000 0.2688000 0.0000000 0.0000000 0.0000000 0.2688000 0.2688000 0.2688000 0.0000000 0.0000000 0.0376000 0.2688000 0.2688000 0.2312000 0.0000000 0.0376000 0.0000000 0.2688000 0.2312000 0.2688000 0.0000000 0.0000000 0.0000000 0.2688000 0.2688000 0.2688000 0.0376000 0.0000000 0.0000000 0.2312000 0.2688000 0.2688000 0.0000000 0.0000000 0.0000000 0.2688000 0.2688000 0.2688000 0.0000000 0.0376000 0.0000000 0.2688000 0.2312000 0.2688000 0.0000000 0.0000000 0.0376000 0.2688000 0.2688000 0.2312000 0.0376000 0.0000000 0.0000000 0.2312000 0.2688000 0.2688000 tnons952 0.0000000 0.0000000 0.0000000 0.2688000 0.2688000 0.2688000 0.0000000 0.0376000 0.0000000 0.2688000 0.2312000 0.2688000 0.0376000 0.0000000 0.0000000 0.2312000 0.2688000 0.2688000 0.0000000 0.0000000 0.0376000 0.2688000 0.2688000 0.2312000 0.0376000 0.0000000 0.0000000 0.2312000 0.2688000 0.2688000 0.0000000 0.0376000 0.0000000 0.2688000 0.2312000 0.2688000 0.0000000 0.0000000 0.0000000 0.2688000 0.2688000 0.2688000 0.0000000 0.0000000 0.0376000 0.2688000 0.2688000 0.2312000 0.0376000 0.0000000 0.0000000 0.2312000 0.2688000 0.2688000 0.0000000 0.0376000 0.0000000 0.2688000 0.2312000 0.2688000 0.0000000 0.0000000 0.0376000 0.2688000 0.2688000 0.2312000 0.0000000 0.0000000 0.0000000 0.2688000 0.2688000 0.2688000 0.0000000 0.0000000 0.0376000 0.2688000 0.2688000 0.2312000 0.0000000 0.0376000 0.0000000 0.2688000 0.2312000 0.2688000 0.0376000 0.0000000 0.0000000 0.2312000 0.2688000 0.2688000 0.0000000 0.0000000 0.0000000 0.2688000 0.2688000 0.2688000 0.0000000 0.0000000 0.0376000 0.2688000 0.2688000 0.2312000 0.0000000 0.0376000 0.0000000 0.2688000 0.2312000 0.2688000 0.0000000 0.0000000 0.0000000 0.2688000 0.2688000 0.2688000 0.0376000 0.0000000 0.0000000 0.2312000 0.2688000 0.2688000 0.0000000 0.0000000 0.0000000 0.2688000 0.2688000 0.2688000 0.0000000 0.0376000 0.0000000 0.2688000 0.2312000 0.2688000 0.0000000 0.0000000 0.0376000 0.2688000 0.2688000 0.2312000 0.0376000 0.0000000 0.0000000 0.2312000 0.2688000 0.2688000 tnons961 0.0000000 0.0000000 0.0000000 0.2690000 0.2690000 0.2690000 0.0000000 0.0380000 0.0000000 0.2690000 0.2310000 0.2690000 0.0380000 0.0000000 -0.0000000 0.2310000 0.2690000 0.2690000 -0.0000000 0.0000000 0.0380000 0.2690000 0.2690000 0.2310000 0.0380000 0.0000000 0.0000000 0.2310000 0.2690000 0.2690000 -0.0000000 0.0380000 0.0000000 0.2690000 0.2310000 0.2690000 0.0000000 0.0000000 -0.0000000 0.2690000 0.2690000 0.2690000 0.0000000 0.0000000 0.0380000 0.2690000 0.2690000 0.2310000 0.0380000 0.0000000 0.0000000 0.2310000 0.2690000 0.2690000 -0.0000000 0.0380000 0.0000000 0.2690000 0.2310000 0.2690000 0.0000000 0.0000000 0.0380000 0.2690000 0.2690000 0.2310000 0.0000000 0.0000000 -0.0000000 0.2690000 0.2690000 0.2690000 0.0000000 0.0000000 0.0380000 0.2690000 0.2690000 0.2310000 0.0000000 0.0380000 -0.0000000 0.2690000 0.2310000 0.2690000 0.0380000 0.0000000 0.0000000 0.2310000 0.2690000 0.2690000 -0.0000000 0.0000000 0.0000000 0.2690000 0.2690000 0.2690000 0.0000000 0.0000000 0.0380000 0.2690000 0.2690000 0.2310000 0.0000000 0.0380000 -0.0000000 0.2690000 0.2310000 0.2690000 -0.0000000 0.0000000 0.0000000 0.2690000 0.2690000 0.2690000 0.0380000 0.0000000 0.0000000 0.2310000 0.2690000 0.2690000 0.0000000 0.0000000 0.0000000 0.2690000 0.2690000 0.2690000 0.0000000 0.0380000 0.0000000 0.2690000 0.2310000 0.2690000 -0.0000000 0.0000000 0.0380000 0.2690000 0.2690000 0.2310000 0.0380000 0.0000000 -0.0000000 0.2310000 0.2690000 0.2690000 tnons962 0.0000000 0.0000000 0.0000000 0.2690000 0.2690000 0.2690000 0.0000000 0.0380000 0.0000000 0.2690000 0.2310000 0.2690000 0.0380000 0.0000000 -0.0000000 0.2310000 0.2690000 0.2690000 -0.0000000 0.0000000 0.0380000 0.2690000 0.2690000 0.2310000 0.0380000 0.0000000 0.0000000 0.2310000 0.2690000 0.2690000 -0.0000000 0.0380000 0.0000000 0.2690000 0.2310000 0.2690000 0.0000000 0.0000000 -0.0000000 0.2690000 0.2690000 0.2690000 0.0000000 0.0000000 0.0380000 0.2690000 0.2690000 0.2310000 0.0380000 0.0000000 0.0000000 0.2310000 0.2690000 0.2690000 -0.0000000 0.0380000 0.0000000 0.2690000 0.2310000 0.2690000 0.0000000 0.0000000 0.0380000 0.2690000 0.2690000 0.2310000 0.0000000 0.0000000 -0.0000000 0.2690000 0.2690000 0.2690000 0.0000000 0.0000000 0.0380000 0.2690000 0.2690000 0.2310000 0.0000000 0.0380000 -0.0000000 0.2690000 0.2310000 0.2690000 0.0380000 0.0000000 0.0000000 0.2310000 0.2690000 0.2690000 -0.0000000 0.0000000 0.0000000 0.2690000 0.2690000 0.2690000 0.0000000 0.0000000 0.0380000 0.2690000 0.2690000 0.2310000 0.0000000 0.0380000 -0.0000000 0.2690000 0.2310000 0.2690000 -0.0000000 0.0000000 0.0000000 0.2690000 0.2690000 0.2690000 0.0380000 0.0000000 0.0000000 0.2310000 0.2690000 0.2690000 0.0000000 0.0000000 0.0000000 0.2690000 0.2690000 0.2690000 0.0000000 0.0380000 0.0000000 0.2690000 0.2310000 0.2690000 -0.0000000 0.0000000 0.0380000 0.2690000 0.2690000 0.2310000 0.0380000 0.0000000 -0.0000000 0.2310000 0.2690000 0.2690000 tnons971 0.0000000 0.0000000 0.0000000 0.2692000 0.2692000 0.2692000 0.0000000 0.0384000 0.0000000 0.2692000 0.2308000 0.2692000 0.0384000 -0.0000000 0.0000000 0.2308000 0.2692000 0.2692000 0.0000000 -0.0000000 0.0384000 0.2692000 0.2692000 0.2308000 0.0384000 0.0000000 0.0000000 0.2308000 0.2692000 0.2692000 0.0000000 0.0384000 0.0000000 0.2692000 0.2308000 0.2692000 0.0000000 -0.0000000 0.0000000 0.2692000 0.2692000 0.2692000 0.0000000 -0.0000000 0.0384000 0.2692000 0.2692000 0.2308000 0.0384000 0.0000000 0.0000000 0.2308000 0.2692000 0.2692000 0.0000000 0.0384000 0.0000000 0.2692000 0.2308000 0.2692000 0.0000000 -0.0000000 0.0384000 0.2692000 0.2692000 0.2308000 0.0000000 -0.0000000 0.0000000 0.2692000 0.2692000 0.2692000 0.0000000 0.0000000 0.0384000 0.2692000 0.2692000 0.2308000 0.0000000 0.0384000 0.0000000 0.2692000 0.2308000 0.2692000 0.0384000 -0.0000000 0.0000000 0.2308000 0.2692000 0.2692000 0.0000000 -0.0000000 0.0000000 0.2692000 0.2692000 0.2692000 0.0000000 0.0000000 0.0384000 0.2692000 0.2692000 0.2308000 0.0000000 0.0384000 0.0000000 0.2692000 0.2308000 0.2692000 0.0000000 -0.0000000 0.0000000 0.2692000 0.2692000 0.2692000 0.0384000 -0.0000000 0.0000000 0.2308000 0.2692000 0.2692000 0.0000000 0.0000000 0.0000000 0.2692000 0.2692000 0.2692000 0.0000000 0.0384000 0.0000000 0.2692000 0.2308000 0.2692000 0.0000000 -0.0000000 0.0384000 0.2692000 0.2692000 0.2308000 0.0384000 -0.0000000 0.0000000 0.2308000 0.2692000 0.2692000 tnons972 0.0000000 0.0000000 0.0000000 0.2692000 0.2692000 0.2692000 0.0000000 0.0384000 0.0000000 0.2692000 0.2308000 0.2692000 0.0384000 -0.0000000 0.0000000 0.2308000 0.2692000 0.2692000 0.0000000 -0.0000000 0.0384000 0.2692000 0.2692000 0.2308000 0.0384000 0.0000000 0.0000000 0.2308000 0.2692000 0.2692000 0.0000000 0.0384000 0.0000000 0.2692000 0.2308000 0.2692000 0.0000000 -0.0000000 0.0000000 0.2692000 0.2692000 0.2692000 0.0000000 -0.0000000 0.0384000 0.2692000 0.2692000 0.2308000 0.0384000 0.0000000 0.0000000 0.2308000 0.2692000 0.2692000 0.0000000 0.0384000 0.0000000 0.2692000 0.2308000 0.2692000 0.0000000 -0.0000000 0.0384000 0.2692000 0.2692000 0.2308000 0.0000000 -0.0000000 0.0000000 0.2692000 0.2692000 0.2692000 0.0000000 0.0000000 0.0384000 0.2692000 0.2692000 0.2308000 0.0000000 0.0384000 0.0000000 0.2692000 0.2308000 0.2692000 0.0384000 -0.0000000 0.0000000 0.2308000 0.2692000 0.2692000 0.0000000 -0.0000000 0.0000000 0.2692000 0.2692000 0.2692000 0.0000000 0.0000000 0.0384000 0.2692000 0.2692000 0.2308000 0.0000000 0.0384000 0.0000000 0.2692000 0.2308000 0.2692000 0.0000000 -0.0000000 0.0000000 0.2692000 0.2692000 0.2692000 0.0384000 -0.0000000 0.0000000 0.2308000 0.2692000 0.2692000 0.0000000 0.0000000 0.0000000 0.2692000 0.2692000 0.2692000 0.0000000 0.0384000 0.0000000 0.2692000 0.2308000 0.2692000 0.0000000 -0.0000000 0.0384000 0.2692000 0.2692000 0.2308000 0.0384000 -0.0000000 0.0000000 0.2308000 0.2692000 0.2692000 tnons981 0.0000000 0.0000000 0.0000000 0.2694000 0.2694000 0.2694000 0.0000000 0.0388000 0.0000000 0.2694000 0.2306000 0.2694000 0.0388000 0.0000000 0.0000000 0.2306000 0.2694000 0.2694000 0.0000000 0.0000000 0.0388000 0.2694000 0.2694000 0.2306000 0.0388000 0.0000000 0.0000000 0.2306000 0.2694000 0.2694000 0.0000000 0.0388000 0.0000000 0.2694000 0.2306000 0.2694000 0.0000000 0.0000000 0.0000000 0.2694000 0.2694000 0.2694000 0.0000000 0.0000000 0.0388000 0.2694000 0.2694000 0.2306000 0.0388000 0.0000000 0.0000000 0.2306000 0.2694000 0.2694000 0.0000000 0.0388000 0.0000000 0.2694000 0.2306000 0.2694000 0.0000000 0.0000000 0.0388000 0.2694000 0.2694000 0.2306000 0.0000000 0.0000000 0.0000000 0.2694000 0.2694000 0.2694000 0.0000000 0.0000000 0.0388000 0.2694000 0.2694000 0.2306000 0.0000000 0.0388000 0.0000000 0.2694000 0.2306000 0.2694000 0.0388000 0.0000000 0.0000000 0.2306000 0.2694000 0.2694000 0.0000000 0.0000000 0.0000000 0.2694000 0.2694000 0.2694000 0.0000000 0.0000000 0.0388000 0.2694000 0.2694000 0.2306000 0.0000000 0.0388000 0.0000000 0.2694000 0.2306000 0.2694000 0.0000000 0.0000000 0.0000000 0.2694000 0.2694000 0.2694000 0.0388000 0.0000000 0.0000000 0.2306000 0.2694000 0.2694000 0.0000000 0.0000000 0.0000000 0.2694000 0.2694000 0.2694000 0.0000000 0.0388000 0.0000000 0.2694000 0.2306000 0.2694000 0.0000000 0.0000000 0.0388000 0.2694000 0.2694000 0.2306000 0.0388000 0.0000000 0.0000000 0.2306000 0.2694000 0.2694000 tnons982 0.0000000 0.0000000 0.0000000 0.2694000 0.2694000 0.2694000 0.0000000 0.0388000 0.0000000 0.2694000 0.2306000 0.2694000 0.0388000 0.0000000 0.0000000 0.2306000 0.2694000 0.2694000 0.0000000 0.0000000 0.0388000 0.2694000 0.2694000 0.2306000 0.0388000 0.0000000 0.0000000 0.2306000 0.2694000 0.2694000 0.0000000 0.0388000 0.0000000 0.2694000 0.2306000 0.2694000 0.0000000 0.0000000 0.0000000 0.2694000 0.2694000 0.2694000 0.0000000 0.0000000 0.0388000 0.2694000 0.2694000 0.2306000 0.0388000 0.0000000 0.0000000 0.2306000 0.2694000 0.2694000 0.0000000 0.0388000 0.0000000 0.2694000 0.2306000 0.2694000 0.0000000 0.0000000 0.0388000 0.2694000 0.2694000 0.2306000 0.0000000 0.0000000 0.0000000 0.2694000 0.2694000 0.2694000 0.0000000 0.0000000 0.0388000 0.2694000 0.2694000 0.2306000 0.0000000 0.0388000 0.0000000 0.2694000 0.2306000 0.2694000 0.0388000 0.0000000 0.0000000 0.2306000 0.2694000 0.2694000 0.0000000 0.0000000 0.0000000 0.2694000 0.2694000 0.2694000 0.0000000 0.0000000 0.0388000 0.2694000 0.2694000 0.2306000 0.0000000 0.0388000 0.0000000 0.2694000 0.2306000 0.2694000 0.0000000 0.0000000 0.0000000 0.2694000 0.2694000 0.2694000 0.0388000 0.0000000 0.0000000 0.2306000 0.2694000 0.2694000 0.0000000 0.0000000 0.0000000 0.2694000 0.2694000 0.2694000 0.0000000 0.0388000 0.0000000 0.2694000 0.2306000 0.2694000 0.0000000 0.0000000 0.0388000 0.2694000 0.2694000 0.2306000 0.0388000 0.0000000 0.0000000 0.2306000 0.2694000 0.2694000 tnons991 0.0000000 0.0000000 0.0000000 0.2696000 0.2696000 0.2696000 0.0000000 0.0392000 0.0000000 0.2696000 0.2304000 0.2696000 0.0392000 -0.0000000 0.0000000 0.2304000 0.2696000 0.2696000 0.0000000 -0.0000000 0.0392000 0.2696000 0.2696000 0.2304000 0.0392000 0.0000000 0.0000000 0.2304000 0.2696000 0.2696000 0.0000000 0.0392000 0.0000000 0.2696000 0.2304000 0.2696000 0.0000000 -0.0000000 0.0000000 0.2696000 0.2696000 0.2696000 0.0000000 -0.0000000 0.0392000 0.2696000 0.2696000 0.2304000 0.0392000 0.0000000 0.0000000 0.2304000 0.2696000 0.2696000 0.0000000 0.0392000 0.0000000 0.2696000 0.2304000 0.2696000 0.0000000 -0.0000000 0.0392000 0.2696000 0.2696000 0.2304000 0.0000000 -0.0000000 0.0000000 0.2696000 0.2696000 0.2696000 0.0000000 0.0000000 0.0392000 0.2696000 0.2696000 0.2304000 0.0000000 0.0392000 0.0000000 0.2696000 0.2304000 0.2696000 0.0392000 -0.0000000 0.0000000 0.2304000 0.2696000 0.2696000 0.0000000 -0.0000000 0.0000000 0.2696000 0.2696000 0.2696000 0.0000000 0.0000000 0.0392000 0.2696000 0.2696000 0.2304000 0.0000000 0.0392000 0.0000000 0.2696000 0.2304000 0.2696000 0.0000000 -0.0000000 0.0000000 0.2696000 0.2696000 0.2696000 0.0392000 -0.0000000 0.0000000 0.2304000 0.2696000 0.2696000 0.0000000 0.0000000 0.0000000 0.2696000 0.2696000 0.2696000 0.0000000 0.0392000 0.0000000 0.2696000 0.2304000 0.2696000 0.0000000 -0.0000000 0.0392000 0.2696000 0.2696000 0.2304000 0.0392000 -0.0000000 0.0000000 0.2304000 0.2696000 0.2696000 tnons992 0.0000000 0.0000000 0.0000000 0.2696000 0.2696000 0.2696000 0.0000000 0.0392000 0.0000000 0.2696000 0.2304000 0.2696000 0.0392000 -0.0000000 0.0000000 0.2304000 0.2696000 0.2696000 0.0000000 -0.0000000 0.0392000 0.2696000 0.2696000 0.2304000 0.0392000 0.0000000 0.0000000 0.2304000 0.2696000 0.2696000 0.0000000 0.0392000 0.0000000 0.2696000 0.2304000 0.2696000 0.0000000 -0.0000000 0.0000000 0.2696000 0.2696000 0.2696000 0.0000000 -0.0000000 0.0392000 0.2696000 0.2696000 0.2304000 0.0392000 0.0000000 0.0000000 0.2304000 0.2696000 0.2696000 0.0000000 0.0392000 0.0000000 0.2696000 0.2304000 0.2696000 0.0000000 -0.0000000 0.0392000 0.2696000 0.2696000 0.2304000 0.0000000 -0.0000000 0.0000000 0.2696000 0.2696000 0.2696000 0.0000000 0.0000000 0.0392000 0.2696000 0.2696000 0.2304000 0.0000000 0.0392000 0.0000000 0.2696000 0.2304000 0.2696000 0.0392000 -0.0000000 0.0000000 0.2304000 0.2696000 0.2696000 0.0000000 -0.0000000 0.0000000 0.2696000 0.2696000 0.2696000 0.0000000 0.0000000 0.0392000 0.2696000 0.2696000 0.2304000 0.0000000 0.0392000 0.0000000 0.2696000 0.2304000 0.2696000 0.0000000 -0.0000000 0.0000000 0.2696000 0.2696000 0.2696000 0.0392000 -0.0000000 0.0000000 0.2304000 0.2696000 0.2696000 0.0000000 0.0000000 0.0000000 0.2696000 0.2696000 0.2696000 0.0000000 0.0392000 0.0000000 0.2696000 0.2304000 0.2696000 0.0000000 -0.0000000 0.0392000 0.2696000 0.2696000 0.2304000 0.0392000 -0.0000000 0.0000000 0.2304000 0.2696000 0.2696000 tnons1001 0.0000000 0.0000000 0.0000000 0.2698000 0.2698000 0.2698000 0.0000000 0.0396000 0.0000000 0.2698000 0.2302000 0.2698000 0.0396000 0.0000000 0.0000000 0.2302000 0.2698000 0.2698000 0.0000000 0.0000000 0.0396000 0.2698000 0.2698000 0.2302000 0.0396000 0.0000000 0.0000000 0.2302000 0.2698000 0.2698000 0.0000000 0.0396000 0.0000000 0.2698000 0.2302000 0.2698000 0.0000000 0.0000000 0.0000000 0.2698000 0.2698000 0.2698000 0.0000000 0.0000000 0.0396000 0.2698000 0.2698000 0.2302000 0.0396000 0.0000000 0.0000000 0.2302000 0.2698000 0.2698000 0.0000000 0.0396000 0.0000000 0.2698000 0.2302000 0.2698000 0.0000000 0.0000000 0.0396000 0.2698000 0.2698000 0.2302000 0.0000000 0.0000000 0.0000000 0.2698000 0.2698000 0.2698000 0.0000000 0.0000000 0.0396000 0.2698000 0.2698000 0.2302000 0.0000000 0.0396000 0.0000000 0.2698000 0.2302000 0.2698000 0.0396000 0.0000000 0.0000000 0.2302000 0.2698000 0.2698000 0.0000000 0.0000000 0.0000000 0.2698000 0.2698000 0.2698000 0.0000000 0.0000000 0.0396000 0.2698000 0.2698000 0.2302000 0.0000000 0.0396000 0.0000000 0.2698000 0.2302000 0.2698000 0.0000000 0.0000000 0.0000000 0.2698000 0.2698000 0.2698000 0.0396000 0.0000000 0.0000000 0.2302000 0.2698000 0.2698000 0.0000000 0.0000000 0.0000000 0.2698000 0.2698000 0.2698000 0.0000000 0.0396000 0.0000000 0.2698000 0.2302000 0.2698000 0.0000000 0.0000000 0.0396000 0.2698000 0.2698000 0.2302000 0.0396000 0.0000000 0.0000000 0.2302000 0.2698000 0.2698000 tnons1002 0.0000000 0.0000000 0.0000000 0.2698000 0.2698000 0.2698000 0.0000000 0.0396000 0.0000000 0.2698000 0.2302000 0.2698000 0.0396000 0.0000000 0.0000000 0.2302000 0.2698000 0.2698000 0.0000000 0.0000000 0.0396000 0.2698000 0.2698000 0.2302000 0.0396000 0.0000000 0.0000000 0.2302000 0.2698000 0.2698000 0.0000000 0.0396000 0.0000000 0.2698000 0.2302000 0.2698000 0.0000000 0.0000000 0.0000000 0.2698000 0.2698000 0.2698000 0.0000000 0.0000000 0.0396000 0.2698000 0.2698000 0.2302000 0.0396000 0.0000000 0.0000000 0.2302000 0.2698000 0.2698000 0.0000000 0.0396000 0.0000000 0.2698000 0.2302000 0.2698000 0.0000000 0.0000000 0.0396000 0.2698000 0.2698000 0.2302000 0.0000000 0.0000000 0.0000000 0.2698000 0.2698000 0.2698000 0.0000000 0.0000000 0.0396000 0.2698000 0.2698000 0.2302000 0.0000000 0.0396000 0.0000000 0.2698000 0.2302000 0.2698000 0.0396000 0.0000000 0.0000000 0.2302000 0.2698000 0.2698000 0.0000000 0.0000000 0.0000000 0.2698000 0.2698000 0.2698000 0.0000000 0.0000000 0.0396000 0.2698000 0.2698000 0.2302000 0.0000000 0.0396000 0.0000000 0.2698000 0.2302000 0.2698000 0.0000000 0.0000000 0.0000000 0.2698000 0.2698000 0.2698000 0.0396000 0.0000000 0.0000000 0.2302000 0.2698000 0.2698000 0.0000000 0.0000000 0.0000000 0.2698000 0.2698000 0.2698000 0.0000000 0.0396000 0.0000000 0.2698000 0.2302000 0.2698000 0.0000000 0.0000000 0.0396000 0.2698000 0.2698000 0.2302000 0.0396000 0.0000000 0.0000000 0.2302000 0.2698000 0.2698000 tnons1011 0.0000000 0.0000000 0.0000000 0.2700000 0.2700000 0.2700000 0.0000000 0.0400000 0.0000000 0.2700000 0.2300000 0.2700000 0.0400000 0.0000000 0.0000000 0.2300000 0.2700000 0.2700000 0.0000000 0.0000000 0.0400000 0.2700000 0.2700000 0.2300000 0.0400000 0.0000000 0.0000000 0.2300000 0.2700000 0.2700000 0.0000000 0.0400000 0.0000000 0.2700000 0.2300000 0.2700000 0.0000000 0.0000000 0.0000000 0.2700000 0.2700000 0.2700000 0.0000000 0.0000000 0.0400000 0.2700000 0.2700000 0.2300000 0.0400000 0.0000000 0.0000000 0.2300000 0.2700000 0.2700000 0.0000000 0.0400000 0.0000000 0.2700000 0.2300000 0.2700000 0.0000000 0.0000000 0.0400000 0.2700000 0.2700000 0.2300000 0.0000000 0.0000000 0.0000000 0.2700000 0.2700000 0.2700000 0.0000000 0.0000000 0.0400000 0.2700000 0.2700000 0.2300000 0.0000000 0.0400000 0.0000000 0.2700000 0.2300000 0.2700000 0.0400000 0.0000000 0.0000000 0.2300000 0.2700000 0.2700000 0.0000000 0.0000000 0.0000000 0.2700000 0.2700000 0.2700000 0.0000000 0.0000000 0.0400000 0.2700000 0.2700000 0.2300000 0.0000000 0.0400000 0.0000000 0.2700000 0.2300000 0.2700000 0.0000000 0.0000000 0.0000000 0.2700000 0.2700000 0.2700000 0.0400000 0.0000000 0.0000000 0.2300000 0.2700000 0.2700000 0.0000000 0.0000000 0.0000000 0.2700000 0.2700000 0.2700000 0.0000000 0.0400000 0.0000000 0.2700000 0.2300000 0.2700000 0.0000000 0.0000000 0.0400000 0.2700000 0.2700000 0.2300000 0.0400000 0.0000000 0.0000000 0.2300000 0.2700000 0.2700000 tnons1012 0.0000000 0.0000000 0.0000000 0.2700000 0.2700000 0.2700000 0.0000000 0.0400000 0.0000000 0.2700000 0.2300000 0.2700000 0.0400000 0.0000000 0.0000000 0.2300000 0.2700000 0.2700000 0.0000000 0.0000000 0.0400000 0.2700000 0.2700000 0.2300000 0.0400000 0.0000000 0.0000000 0.2300000 0.2700000 0.2700000 0.0000000 0.0400000 0.0000000 0.2700000 0.2300000 0.2700000 0.0000000 0.0000000 0.0000000 0.2700000 0.2700000 0.2700000 0.0000000 0.0000000 0.0400000 0.2700000 0.2700000 0.2300000 0.0400000 0.0000000 0.0000000 0.2300000 0.2700000 0.2700000 0.0000000 0.0400000 0.0000000 0.2700000 0.2300000 0.2700000 0.0000000 0.0000000 0.0400000 0.2700000 0.2700000 0.2300000 0.0000000 0.0000000 0.0000000 0.2700000 0.2700000 0.2700000 0.0000000 0.0000000 0.0400000 0.2700000 0.2700000 0.2300000 0.0000000 0.0400000 0.0000000 0.2700000 0.2300000 0.2700000 0.0400000 0.0000000 0.0000000 0.2300000 0.2700000 0.2700000 0.0000000 0.0000000 0.0000000 0.2700000 0.2700000 0.2700000 0.0000000 0.0000000 0.0400000 0.2700000 0.2700000 0.2300000 0.0000000 0.0400000 0.0000000 0.2700000 0.2300000 0.2700000 0.0000000 0.0000000 0.0000000 0.2700000 0.2700000 0.2700000 0.0400000 0.0000000 0.0000000 0.2300000 0.2700000 0.2700000 0.0000000 0.0000000 0.0000000 0.2700000 0.2700000 0.2700000 0.0000000 0.0400000 0.0000000 0.2700000 0.2300000 0.2700000 0.0000000 0.0000000 0.0400000 0.2700000 0.2700000 0.2300000 0.0400000 0.0000000 0.0000000 0.2300000 0.2700000 0.2700000 tnons1021 0.0000000 0.0000000 0.0000000 0.2702000 0.2702000 0.2702000 0.0000000 0.0404000 0.0000000 0.2702000 0.2298000 0.2702000 0.0404000 0.0000000 -0.0000000 0.2298000 0.2702000 0.2702000 -0.0000000 0.0000000 0.0404000 0.2702000 0.2702000 0.2298000 0.0404000 0.0000000 0.0000000 0.2298000 0.2702000 0.2702000 -0.0000000 0.0404000 0.0000000 0.2702000 0.2298000 0.2702000 0.0000000 0.0000000 -0.0000000 0.2702000 0.2702000 0.2702000 0.0000000 0.0000000 0.0404000 0.2702000 0.2702000 0.2298000 0.0404000 0.0000000 0.0000000 0.2298000 0.2702000 0.2702000 -0.0000000 0.0404000 0.0000000 0.2702000 0.2298000 0.2702000 0.0000000 0.0000000 0.0404000 0.2702000 0.2702000 0.2298000 0.0000000 0.0000000 -0.0000000 0.2702000 0.2702000 0.2702000 0.0000000 0.0000000 0.0404000 0.2702000 0.2702000 0.2298000 0.0000000 0.0404000 -0.0000000 0.2702000 0.2298000 0.2702000 0.0404000 0.0000000 0.0000000 0.2298000 0.2702000 0.2702000 -0.0000000 0.0000000 0.0000000 0.2702000 0.2702000 0.2702000 0.0000000 0.0000000 0.0404000 0.2702000 0.2702000 0.2298000 0.0000000 0.0404000 -0.0000000 0.2702000 0.2298000 0.2702000 -0.0000000 0.0000000 0.0000000 0.2702000 0.2702000 0.2702000 0.0404000 0.0000000 0.0000000 0.2298000 0.2702000 0.2702000 0.0000000 0.0000000 0.0000000 0.2702000 0.2702000 0.2702000 0.0000000 0.0404000 0.0000000 0.2702000 0.2298000 0.2702000 -0.0000000 0.0000000 0.0404000 0.2702000 0.2702000 0.2298000 0.0404000 0.0000000 -0.0000000 0.2298000 0.2702000 0.2702000 tnons1022 0.0000000 0.0000000 0.0000000 0.2702000 0.2702000 0.2702000 0.0000000 0.0404000 0.0000000 0.2702000 0.2298000 0.2702000 0.0404000 0.0000000 -0.0000000 0.2298000 0.2702000 0.2702000 -0.0000000 0.0000000 0.0404000 0.2702000 0.2702000 0.2298000 0.0404000 0.0000000 0.0000000 0.2298000 0.2702000 0.2702000 -0.0000000 0.0404000 0.0000000 0.2702000 0.2298000 0.2702000 0.0000000 0.0000000 -0.0000000 0.2702000 0.2702000 0.2702000 0.0000000 0.0000000 0.0404000 0.2702000 0.2702000 0.2298000 0.0404000 0.0000000 0.0000000 0.2298000 0.2702000 0.2702000 -0.0000000 0.0404000 0.0000000 0.2702000 0.2298000 0.2702000 0.0000000 0.0000000 0.0404000 0.2702000 0.2702000 0.2298000 0.0000000 0.0000000 -0.0000000 0.2702000 0.2702000 0.2702000 0.0000000 0.0000000 0.0404000 0.2702000 0.2702000 0.2298000 0.0000000 0.0404000 -0.0000000 0.2702000 0.2298000 0.2702000 0.0404000 0.0000000 0.0000000 0.2298000 0.2702000 0.2702000 -0.0000000 0.0000000 0.0000000 0.2702000 0.2702000 0.2702000 0.0000000 0.0000000 0.0404000 0.2702000 0.2702000 0.2298000 0.0000000 0.0404000 -0.0000000 0.2702000 0.2298000 0.2702000 -0.0000000 0.0000000 0.0000000 0.2702000 0.2702000 0.2702000 0.0404000 0.0000000 0.0000000 0.2298000 0.2702000 0.2702000 0.0000000 0.0000000 0.0000000 0.2702000 0.2702000 0.2702000 0.0000000 0.0404000 0.0000000 0.2702000 0.2298000 0.2702000 -0.0000000 0.0000000 0.0404000 0.2702000 0.2702000 0.2298000 0.0404000 0.0000000 -0.0000000 0.2298000 0.2702000 0.2702000 toldfe11 1.00000000E-06 Hartree toldfe12 0.00000000E+00 Hartree toldfe21 1.00000000E-06 Hartree toldfe22 0.00000000E+00 Hartree toldfe31 1.00000000E-06 Hartree toldfe32 0.00000000E+00 Hartree toldfe41 1.00000000E-06 Hartree toldfe42 0.00000000E+00 Hartree toldfe51 1.00000000E-06 Hartree toldfe52 0.00000000E+00 Hartree toldfe61 1.00000000E-06 Hartree toldfe62 0.00000000E+00 Hartree toldfe71 1.00000000E-06 Hartree toldfe72 0.00000000E+00 Hartree toldfe81 1.00000000E-06 Hartree toldfe82 0.00000000E+00 Hartree toldfe91 1.00000000E-06 Hartree toldfe92 0.00000000E+00 Hartree toldfe101 1.00000000E-06 Hartree toldfe102 0.00000000E+00 Hartree toldfe111 1.00000000E-06 Hartree toldfe112 0.00000000E+00 Hartree toldfe121 1.00000000E-06 Hartree toldfe122 0.00000000E+00 Hartree toldfe131 1.00000000E-06 Hartree toldfe132 0.00000000E+00 Hartree toldfe141 1.00000000E-06 Hartree toldfe142 0.00000000E+00 Hartree toldfe151 1.00000000E-06 Hartree toldfe152 0.00000000E+00 Hartree toldfe161 1.00000000E-06 Hartree toldfe162 0.00000000E+00 Hartree toldfe171 1.00000000E-06 Hartree toldfe172 0.00000000E+00 Hartree toldfe181 1.00000000E-06 Hartree toldfe182 0.00000000E+00 Hartree toldfe191 1.00000000E-06 Hartree toldfe192 0.00000000E+00 Hartree toldfe201 1.00000000E-06 Hartree toldfe202 0.00000000E+00 Hartree toldfe211 1.00000000E-06 Hartree toldfe212 0.00000000E+00 Hartree toldfe221 1.00000000E-06 Hartree toldfe222 0.00000000E+00 Hartree toldfe231 1.00000000E-06 Hartree toldfe232 0.00000000E+00 Hartree toldfe241 1.00000000E-06 Hartree toldfe242 0.00000000E+00 Hartree toldfe251 1.00000000E-06 Hartree toldfe252 0.00000000E+00 Hartree toldfe261 1.00000000E-06 Hartree toldfe262 0.00000000E+00 Hartree toldfe271 1.00000000E-06 Hartree toldfe272 0.00000000E+00 Hartree toldfe281 1.00000000E-06 Hartree toldfe282 0.00000000E+00 Hartree toldfe291 1.00000000E-06 Hartree toldfe292 0.00000000E+00 Hartree toldfe301 1.00000000E-06 Hartree toldfe302 0.00000000E+00 Hartree toldfe311 1.00000000E-06 Hartree toldfe312 0.00000000E+00 Hartree toldfe321 1.00000000E-06 Hartree toldfe322 0.00000000E+00 Hartree toldfe331 1.00000000E-06 Hartree toldfe332 0.00000000E+00 Hartree toldfe341 1.00000000E-06 Hartree toldfe342 0.00000000E+00 Hartree toldfe351 1.00000000E-06 Hartree toldfe352 0.00000000E+00 Hartree toldfe361 1.00000000E-06 Hartree toldfe362 0.00000000E+00 Hartree toldfe371 1.00000000E-06 Hartree toldfe372 0.00000000E+00 Hartree toldfe381 1.00000000E-06 Hartree toldfe382 0.00000000E+00 Hartree toldfe391 1.00000000E-06 Hartree toldfe392 0.00000000E+00 Hartree toldfe401 1.00000000E-06 Hartree toldfe402 0.00000000E+00 Hartree toldfe411 1.00000000E-06 Hartree toldfe412 0.00000000E+00 Hartree toldfe421 1.00000000E-06 Hartree toldfe422 0.00000000E+00 Hartree toldfe431 1.00000000E-06 Hartree toldfe432 0.00000000E+00 Hartree toldfe441 1.00000000E-06 Hartree toldfe442 0.00000000E+00 Hartree toldfe451 1.00000000E-06 Hartree toldfe452 0.00000000E+00 Hartree toldfe461 1.00000000E-06 Hartree toldfe462 0.00000000E+00 Hartree toldfe471 1.00000000E-06 Hartree toldfe472 0.00000000E+00 Hartree toldfe481 1.00000000E-06 Hartree toldfe482 0.00000000E+00 Hartree toldfe491 1.00000000E-06 Hartree toldfe492 0.00000000E+00 Hartree toldfe501 1.00000000E-06 Hartree toldfe502 0.00000000E+00 Hartree toldfe511 1.00000000E-06 Hartree toldfe512 0.00000000E+00 Hartree toldfe521 1.00000000E-06 Hartree toldfe522 0.00000000E+00 Hartree toldfe531 1.00000000E-06 Hartree toldfe532 0.00000000E+00 Hartree toldfe541 1.00000000E-06 Hartree toldfe542 0.00000000E+00 Hartree toldfe551 1.00000000E-06 Hartree toldfe552 0.00000000E+00 Hartree toldfe561 1.00000000E-06 Hartree toldfe562 0.00000000E+00 Hartree toldfe571 1.00000000E-06 Hartree toldfe572 0.00000000E+00 Hartree toldfe581 1.00000000E-06 Hartree toldfe582 0.00000000E+00 Hartree toldfe591 1.00000000E-06 Hartree toldfe592 0.00000000E+00 Hartree toldfe601 1.00000000E-06 Hartree toldfe602 0.00000000E+00 Hartree toldfe611 1.00000000E-06 Hartree toldfe612 0.00000000E+00 Hartree toldfe621 1.00000000E-06 Hartree toldfe622 0.00000000E+00 Hartree toldfe631 1.00000000E-06 Hartree toldfe632 0.00000000E+00 Hartree toldfe641 1.00000000E-06 Hartree toldfe642 0.00000000E+00 Hartree toldfe651 1.00000000E-06 Hartree toldfe652 0.00000000E+00 Hartree toldfe661 1.00000000E-06 Hartree toldfe662 0.00000000E+00 Hartree toldfe671 1.00000000E-06 Hartree toldfe672 0.00000000E+00 Hartree toldfe681 1.00000000E-06 Hartree toldfe682 0.00000000E+00 Hartree toldfe691 1.00000000E-06 Hartree toldfe692 0.00000000E+00 Hartree toldfe701 1.00000000E-06 Hartree toldfe702 0.00000000E+00 Hartree toldfe711 1.00000000E-06 Hartree toldfe712 0.00000000E+00 Hartree toldfe721 1.00000000E-06 Hartree toldfe722 0.00000000E+00 Hartree toldfe731 1.00000000E-06 Hartree toldfe732 0.00000000E+00 Hartree toldfe741 1.00000000E-06 Hartree toldfe742 0.00000000E+00 Hartree toldfe751 1.00000000E-06 Hartree toldfe752 0.00000000E+00 Hartree toldfe761 1.00000000E-06 Hartree toldfe762 0.00000000E+00 Hartree toldfe771 1.00000000E-06 Hartree toldfe772 0.00000000E+00 Hartree toldfe781 1.00000000E-06 Hartree toldfe782 0.00000000E+00 Hartree toldfe791 1.00000000E-06 Hartree toldfe792 0.00000000E+00 Hartree toldfe801 1.00000000E-06 Hartree toldfe802 0.00000000E+00 Hartree toldfe811 1.00000000E-06 Hartree toldfe812 0.00000000E+00 Hartree toldfe821 1.00000000E-06 Hartree toldfe822 0.00000000E+00 Hartree toldfe831 1.00000000E-06 Hartree toldfe832 0.00000000E+00 Hartree toldfe841 1.00000000E-06 Hartree toldfe842 0.00000000E+00 Hartree toldfe851 1.00000000E-06 Hartree toldfe852 0.00000000E+00 Hartree toldfe861 1.00000000E-06 Hartree toldfe862 0.00000000E+00 Hartree toldfe871 1.00000000E-06 Hartree toldfe872 0.00000000E+00 Hartree toldfe881 1.00000000E-06 Hartree toldfe882 0.00000000E+00 Hartree toldfe891 1.00000000E-06 Hartree toldfe892 0.00000000E+00 Hartree toldfe901 1.00000000E-06 Hartree toldfe902 0.00000000E+00 Hartree toldfe911 1.00000000E-06 Hartree toldfe912 0.00000000E+00 Hartree toldfe921 1.00000000E-06 Hartree toldfe922 0.00000000E+00 Hartree toldfe931 1.00000000E-06 Hartree toldfe932 0.00000000E+00 Hartree toldfe941 1.00000000E-06 Hartree toldfe942 0.00000000E+00 Hartree toldfe951 1.00000000E-06 Hartree toldfe952 0.00000000E+00 Hartree toldfe961 1.00000000E-06 Hartree toldfe962 0.00000000E+00 Hartree toldfe971 1.00000000E-06 Hartree toldfe972 0.00000000E+00 Hartree toldfe981 1.00000000E-06 Hartree toldfe982 0.00000000E+00 Hartree toldfe991 1.00000000E-06 Hartree toldfe992 0.00000000E+00 Hartree toldfe1001 1.00000000E-06 Hartree toldfe1002 0.00000000E+00 Hartree toldfe1011 1.00000000E-06 Hartree toldfe1012 0.00000000E+00 Hartree toldfe1021 1.00000000E-06 Hartree toldfe1022 0.00000000E+00 Hartree tolwfr11 0.00000000E+00 tolwfr12 1.00000000E-12 tolwfr21 0.00000000E+00 tolwfr22 1.00000000E-12 tolwfr31 0.00000000E+00 tolwfr32 1.00000000E-12 tolwfr41 0.00000000E+00 tolwfr42 1.00000000E-12 tolwfr51 0.00000000E+00 tolwfr52 1.00000000E-12 tolwfr61 0.00000000E+00 tolwfr62 1.00000000E-12 tolwfr71 0.00000000E+00 tolwfr72 1.00000000E-12 tolwfr81 0.00000000E+00 tolwfr82 1.00000000E-12 tolwfr91 0.00000000E+00 tolwfr92 1.00000000E-12 tolwfr101 0.00000000E+00 tolwfr102 1.00000000E-12 tolwfr111 0.00000000E+00 tolwfr112 1.00000000E-12 tolwfr121 0.00000000E+00 tolwfr122 1.00000000E-12 tolwfr131 0.00000000E+00 tolwfr132 1.00000000E-12 tolwfr141 0.00000000E+00 tolwfr142 1.00000000E-12 tolwfr151 0.00000000E+00 tolwfr152 1.00000000E-12 tolwfr161 0.00000000E+00 tolwfr162 1.00000000E-12 tolwfr171 0.00000000E+00 tolwfr172 1.00000000E-12 tolwfr181 0.00000000E+00 tolwfr182 1.00000000E-12 tolwfr191 0.00000000E+00 tolwfr192 1.00000000E-12 tolwfr201 0.00000000E+00 tolwfr202 1.00000000E-12 tolwfr211 0.00000000E+00 tolwfr212 1.00000000E-12 tolwfr221 0.00000000E+00 tolwfr222 1.00000000E-12 tolwfr231 0.00000000E+00 tolwfr232 1.00000000E-12 tolwfr241 0.00000000E+00 tolwfr242 1.00000000E-12 tolwfr251 0.00000000E+00 tolwfr252 1.00000000E-12 tolwfr261 0.00000000E+00 tolwfr262 1.00000000E-12 tolwfr271 0.00000000E+00 tolwfr272 1.00000000E-12 tolwfr281 0.00000000E+00 tolwfr282 1.00000000E-12 tolwfr291 0.00000000E+00 tolwfr292 1.00000000E-12 tolwfr301 0.00000000E+00 tolwfr302 1.00000000E-12 tolwfr311 0.00000000E+00 tolwfr312 1.00000000E-12 tolwfr321 0.00000000E+00 tolwfr322 1.00000000E-12 tolwfr331 0.00000000E+00 tolwfr332 1.00000000E-12 tolwfr341 0.00000000E+00 tolwfr342 1.00000000E-12 tolwfr351 0.00000000E+00 tolwfr352 1.00000000E-12 tolwfr361 0.00000000E+00 tolwfr362 1.00000000E-12 tolwfr371 0.00000000E+00 tolwfr372 1.00000000E-12 tolwfr381 0.00000000E+00 tolwfr382 1.00000000E-12 tolwfr391 0.00000000E+00 tolwfr392 1.00000000E-12 tolwfr401 0.00000000E+00 tolwfr402 1.00000000E-12 tolwfr411 0.00000000E+00 tolwfr412 1.00000000E-12 tolwfr421 0.00000000E+00 tolwfr422 1.00000000E-12 tolwfr431 0.00000000E+00 tolwfr432 1.00000000E-12 tolwfr441 0.00000000E+00 tolwfr442 1.00000000E-12 tolwfr451 0.00000000E+00 tolwfr452 1.00000000E-12 tolwfr461 0.00000000E+00 tolwfr462 1.00000000E-12 tolwfr471 0.00000000E+00 tolwfr472 1.00000000E-12 tolwfr481 0.00000000E+00 tolwfr482 1.00000000E-12 tolwfr491 0.00000000E+00 tolwfr492 1.00000000E-12 tolwfr501 0.00000000E+00 tolwfr502 1.00000000E-12 tolwfr511 0.00000000E+00 tolwfr512 1.00000000E-12 tolwfr521 0.00000000E+00 tolwfr522 1.00000000E-12 tolwfr531 0.00000000E+00 tolwfr532 1.00000000E-12 tolwfr541 0.00000000E+00 tolwfr542 1.00000000E-12 tolwfr551 0.00000000E+00 tolwfr552 1.00000000E-12 tolwfr561 0.00000000E+00 tolwfr562 1.00000000E-12 tolwfr571 0.00000000E+00 tolwfr572 1.00000000E-12 tolwfr581 0.00000000E+00 tolwfr582 1.00000000E-12 tolwfr591 0.00000000E+00 tolwfr592 1.00000000E-12 tolwfr601 0.00000000E+00 tolwfr602 1.00000000E-12 tolwfr611 0.00000000E+00 tolwfr612 1.00000000E-12 tolwfr621 0.00000000E+00 tolwfr622 1.00000000E-12 tolwfr631 0.00000000E+00 tolwfr632 1.00000000E-12 tolwfr641 0.00000000E+00 tolwfr642 1.00000000E-12 tolwfr651 0.00000000E+00 tolwfr652 1.00000000E-12 tolwfr661 0.00000000E+00 tolwfr662 1.00000000E-12 tolwfr671 0.00000000E+00 tolwfr672 1.00000000E-12 tolwfr681 0.00000000E+00 tolwfr682 1.00000000E-12 tolwfr691 0.00000000E+00 tolwfr692 1.00000000E-12 tolwfr701 0.00000000E+00 tolwfr702 1.00000000E-12 tolwfr711 0.00000000E+00 tolwfr712 1.00000000E-12 tolwfr721 0.00000000E+00 tolwfr722 1.00000000E-12 tolwfr731 0.00000000E+00 tolwfr732 1.00000000E-12 tolwfr741 0.00000000E+00 tolwfr742 1.00000000E-12 tolwfr751 0.00000000E+00 tolwfr752 1.00000000E-12 tolwfr761 0.00000000E+00 tolwfr762 1.00000000E-12 tolwfr771 0.00000000E+00 tolwfr772 1.00000000E-12 tolwfr781 0.00000000E+00 tolwfr782 1.00000000E-12 tolwfr791 0.00000000E+00 tolwfr792 1.00000000E-12 tolwfr801 0.00000000E+00 tolwfr802 1.00000000E-12 tolwfr811 0.00000000E+00 tolwfr812 1.00000000E-12 tolwfr821 0.00000000E+00 tolwfr822 1.00000000E-12 tolwfr831 0.00000000E+00 tolwfr832 1.00000000E-12 tolwfr841 0.00000000E+00 tolwfr842 1.00000000E-12 tolwfr851 0.00000000E+00 tolwfr852 1.00000000E-12 tolwfr861 0.00000000E+00 tolwfr862 1.00000000E-12 tolwfr871 0.00000000E+00 tolwfr872 1.00000000E-12 tolwfr881 0.00000000E+00 tolwfr882 1.00000000E-12 tolwfr891 0.00000000E+00 tolwfr892 1.00000000E-12 tolwfr901 0.00000000E+00 tolwfr902 1.00000000E-12 tolwfr911 0.00000000E+00 tolwfr912 1.00000000E-12 tolwfr921 0.00000000E+00 tolwfr922 1.00000000E-12 tolwfr931 0.00000000E+00 tolwfr932 1.00000000E-12 tolwfr941 0.00000000E+00 tolwfr942 1.00000000E-12 tolwfr951 0.00000000E+00 tolwfr952 1.00000000E-12 tolwfr961 0.00000000E+00 tolwfr962 1.00000000E-12 tolwfr971 0.00000000E+00 tolwfr972 1.00000000E-12 tolwfr981 0.00000000E+00 tolwfr982 1.00000000E-12 tolwfr991 0.00000000E+00 tolwfr992 1.00000000E-12 tolwfr1001 0.00000000E+00 tolwfr1002 1.00000000E-12 tolwfr1011 0.00000000E+00 tolwfr1012 1.00000000E-12 tolwfr1021 0.00000000E+00 tolwfr1022 1.00000000E-12 typat 1 1 wtk11 1.00000 wtk12 1.00000 1.00000 1.00000 wtk21 1.00000 wtk22 1.00000 1.00000 1.00000 wtk31 1.00000 wtk32 1.00000 1.00000 1.00000 wtk41 1.00000 wtk42 1.00000 1.00000 1.00000 wtk51 1.00000 wtk52 1.00000 1.00000 1.00000 wtk61 1.00000 wtk62 1.00000 1.00000 1.00000 wtk71 1.00000 wtk72 1.00000 1.00000 1.00000 wtk81 1.00000 wtk82 1.00000 1.00000 1.00000 wtk91 1.00000 wtk92 1.00000 1.00000 1.00000 wtk101 1.00000 wtk102 1.00000 1.00000 1.00000 wtk111 1.00000 wtk112 1.00000 1.00000 1.00000 wtk121 1.00000 wtk122 1.00000 1.00000 1.00000 wtk131 1.00000 wtk132 1.00000 1.00000 1.00000 wtk141 1.00000 wtk142 1.00000 1.00000 1.00000 wtk151 1.00000 wtk152 1.00000 1.00000 1.00000 wtk161 1.00000 wtk162 1.00000 1.00000 1.00000 wtk171 1.00000 wtk172 1.00000 1.00000 1.00000 wtk181 1.00000 wtk182 1.00000 1.00000 1.00000 wtk191 1.00000 wtk192 1.00000 1.00000 1.00000 wtk201 1.00000 wtk202 1.00000 1.00000 1.00000 wtk211 1.00000 wtk212 1.00000 1.00000 1.00000 wtk221 1.00000 wtk222 1.00000 1.00000 1.00000 wtk231 1.00000 wtk232 1.00000 1.00000 1.00000 wtk241 1.00000 wtk242 1.00000 1.00000 1.00000 wtk251 1.00000 wtk252 1.00000 1.00000 1.00000 wtk261 1.00000 wtk262 1.00000 1.00000 1.00000 wtk271 1.00000 wtk272 1.00000 1.00000 1.00000 wtk281 1.00000 wtk282 1.00000 1.00000 1.00000 wtk291 1.00000 wtk292 1.00000 1.00000 1.00000 wtk301 1.00000 wtk302 1.00000 1.00000 1.00000 wtk311 1.00000 wtk312 1.00000 1.00000 1.00000 wtk321 1.00000 wtk322 1.00000 1.00000 1.00000 wtk331 1.00000 wtk332 1.00000 1.00000 1.00000 wtk341 1.00000 wtk342 1.00000 1.00000 1.00000 wtk351 1.00000 wtk352 1.00000 1.00000 1.00000 wtk361 1.00000 wtk362 1.00000 1.00000 1.00000 wtk371 1.00000 wtk372 1.00000 1.00000 1.00000 wtk381 1.00000 wtk382 1.00000 1.00000 1.00000 wtk391 1.00000 wtk392 1.00000 1.00000 1.00000 wtk401 1.00000 wtk402 1.00000 1.00000 1.00000 wtk411 1.00000 wtk412 1.00000 1.00000 1.00000 wtk421 1.00000 wtk422 1.00000 1.00000 1.00000 wtk431 1.00000 wtk432 1.00000 1.00000 1.00000 wtk441 1.00000 wtk442 1.00000 1.00000 1.00000 wtk451 1.00000 wtk452 1.00000 1.00000 1.00000 wtk461 1.00000 wtk462 1.00000 1.00000 1.00000 wtk471 1.00000 wtk472 1.00000 1.00000 1.00000 wtk481 1.00000 wtk482 1.00000 1.00000 1.00000 wtk491 1.00000 wtk492 1.00000 1.00000 1.00000 wtk501 1.00000 wtk502 1.00000 1.00000 1.00000 wtk511 1.00000 wtk512 1.00000 1.00000 1.00000 wtk521 1.00000 wtk522 1.00000 1.00000 1.00000 wtk531 1.00000 wtk532 1.00000 1.00000 1.00000 wtk541 1.00000 wtk542 1.00000 1.00000 1.00000 wtk551 1.00000 wtk552 1.00000 1.00000 1.00000 wtk561 1.00000 wtk562 1.00000 1.00000 1.00000 wtk571 1.00000 wtk572 1.00000 1.00000 1.00000 wtk581 1.00000 wtk582 1.00000 1.00000 1.00000 wtk591 1.00000 wtk592 1.00000 1.00000 1.00000 wtk601 1.00000 wtk602 1.00000 1.00000 1.00000 wtk611 1.00000 wtk612 1.00000 1.00000 1.00000 wtk621 1.00000 wtk622 1.00000 1.00000 1.00000 wtk631 1.00000 wtk632 1.00000 1.00000 1.00000 wtk641 1.00000 wtk642 1.00000 1.00000 1.00000 wtk651 1.00000 wtk652 1.00000 1.00000 1.00000 wtk661 1.00000 wtk662 1.00000 1.00000 1.00000 wtk671 1.00000 wtk672 1.00000 1.00000 1.00000 wtk681 1.00000 wtk682 1.00000 1.00000 1.00000 wtk691 1.00000 wtk692 1.00000 1.00000 1.00000 wtk701 1.00000 wtk702 1.00000 1.00000 1.00000 wtk711 1.00000 wtk712 1.00000 1.00000 1.00000 wtk721 1.00000 wtk722 1.00000 1.00000 1.00000 wtk731 1.00000 wtk732 1.00000 1.00000 1.00000 wtk741 1.00000 wtk742 1.00000 1.00000 1.00000 wtk751 1.00000 wtk752 1.00000 1.00000 1.00000 wtk761 1.00000 wtk762 1.00000 1.00000 1.00000 wtk771 1.00000 wtk772 1.00000 1.00000 1.00000 wtk781 1.00000 wtk782 1.00000 1.00000 1.00000 wtk791 1.00000 wtk792 1.00000 1.00000 1.00000 wtk801 1.00000 wtk802 1.00000 1.00000 1.00000 wtk811 1.00000 wtk812 1.00000 1.00000 1.00000 wtk821 1.00000 wtk822 1.00000 1.00000 1.00000 wtk831 1.00000 wtk832 1.00000 1.00000 1.00000 wtk841 1.00000 wtk842 1.00000 1.00000 1.00000 wtk851 1.00000 wtk852 1.00000 1.00000 1.00000 wtk861 1.00000 wtk862 1.00000 1.00000 1.00000 wtk871 1.00000 wtk872 1.00000 1.00000 1.00000 wtk881 1.00000 wtk882 1.00000 1.00000 1.00000 wtk891 1.00000 wtk892 1.00000 1.00000 1.00000 wtk901 1.00000 wtk902 1.00000 1.00000 1.00000 wtk911 1.00000 wtk912 1.00000 1.00000 1.00000 wtk921 1.00000 wtk922 1.00000 1.00000 1.00000 wtk931 1.00000 wtk932 1.00000 1.00000 1.00000 wtk941 1.00000 wtk942 1.00000 1.00000 1.00000 wtk951 1.00000 wtk952 1.00000 1.00000 1.00000 wtk961 1.00000 wtk962 1.00000 1.00000 1.00000 wtk971 1.00000 wtk972 1.00000 1.00000 1.00000 wtk981 1.00000 wtk982 1.00000 1.00000 1.00000 wtk991 1.00000 wtk992 1.00000 1.00000 1.00000 wtk1001 1.00000 wtk1002 1.00000 1.00000 1.00000 wtk1011 1.00000 wtk1012 1.00000 1.00000 1.00000 wtk1021 1.00000 wtk1022 1.00000 1.00000 1.00000 xangst11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3516508850E+00 1.3516508850E+00 1.3516508850E+00 xangst12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3516508850E+00 1.3516508850E+00 1.3516508850E+00 xangst21 5.4066035402E-04 5.4066035402E-04 5.4066035402E-04 1.3521915454E+00 1.3521915454E+00 1.3521915454E+00 xangst22 5.4066035402E-04 5.4066035402E-04 5.4066035402E-04 1.3521915454E+00 1.3521915454E+00 1.3521915454E+00 xangst31 1.0813207080E-03 1.0813207080E-03 1.0813207080E-03 1.3527322057E+00 1.3527322057E+00 1.3527322057E+00 xangst32 1.0813207080E-03 1.0813207080E-03 1.0813207080E-03 1.3527322057E+00 1.3527322057E+00 1.3527322057E+00 xangst41 1.6219810620E-03 1.6219810620E-03 1.6219810620E-03 1.3532728661E+00 1.3532728661E+00 1.3532728661E+00 xangst42 1.6219810620E-03 1.6219810620E-03 1.6219810620E-03 1.3532728661E+00 1.3532728661E+00 1.3532728661E+00 xangst51 2.1626414161E-03 2.1626414161E-03 2.1626414161E-03 1.3538135265E+00 1.3538135265E+00 1.3538135265E+00 xangst52 2.1626414161E-03 2.1626414161E-03 2.1626414161E-03 1.3538135265E+00 1.3538135265E+00 1.3538135265E+00 xangst61 2.7033017701E-03 2.7033017701E-03 2.7033017701E-03 1.3543541868E+00 1.3543541868E+00 1.3543541868E+00 xangst62 2.7033017701E-03 2.7033017701E-03 2.7033017701E-03 1.3543541868E+00 1.3543541868E+00 1.3543541868E+00 xangst71 3.2439621241E-03 3.2439621241E-03 3.2439621241E-03 1.3548948472E+00 1.3548948472E+00 1.3548948472E+00 xangst72 3.2439621241E-03 3.2439621241E-03 3.2439621241E-03 1.3548948472E+00 1.3548948472E+00 1.3548948472E+00 xangst81 3.7846224781E-03 3.7846224781E-03 3.7846224781E-03 1.3554355075E+00 1.3554355075E+00 1.3554355075E+00 xangst82 3.7846224781E-03 3.7846224781E-03 3.7846224781E-03 1.3554355075E+00 1.3554355075E+00 1.3554355075E+00 xangst91 4.3252828321E-03 4.3252828321E-03 4.3252828321E-03 1.3559761679E+00 1.3559761679E+00 1.3559761679E+00 xangst92 4.3252828321E-03 4.3252828321E-03 4.3252828321E-03 1.3559761679E+00 1.3559761679E+00 1.3559761679E+00 xangst101 4.8659431861E-03 4.8659431861E-03 4.8659431861E-03 1.3565168282E+00 1.3565168282E+00 1.3565168282E+00 xangst102 4.8659431861E-03 4.8659431861E-03 4.8659431861E-03 1.3565168282E+00 1.3565168282E+00 1.3565168282E+00 xangst111 5.4066035402E-03 5.4066035402E-03 5.4066035402E-03 1.3570574886E+00 1.3570574886E+00 1.3570574886E+00 xangst112 5.4066035402E-03 5.4066035402E-03 5.4066035402E-03 1.3570574886E+00 1.3570574886E+00 1.3570574886E+00 xangst121 5.9472638942E-03 5.9472638942E-03 5.9472638942E-03 1.3575981489E+00 1.3575981489E+00 1.3575981489E+00 xangst122 5.9472638942E-03 5.9472638942E-03 5.9472638942E-03 1.3575981489E+00 1.3575981489E+00 1.3575981489E+00 xangst131 6.4879242482E-03 6.4879242482E-03 6.4879242482E-03 1.3581388093E+00 1.3581388093E+00 1.3581388093E+00 xangst132 6.4879242482E-03 6.4879242482E-03 6.4879242482E-03 1.3581388093E+00 1.3581388093E+00 1.3581388093E+00 xangst141 7.0285846022E-03 7.0285846022E-03 7.0285846022E-03 1.3586794696E+00 1.3586794696E+00 1.3586794696E+00 xangst142 7.0285846022E-03 7.0285846022E-03 7.0285846022E-03 1.3586794696E+00 1.3586794696E+00 1.3586794696E+00 xangst151 7.5692449562E-03 7.5692449562E-03 7.5692449562E-03 1.3592201300E+00 1.3592201300E+00 1.3592201300E+00 xangst152 7.5692449562E-03 7.5692449562E-03 7.5692449562E-03 1.3592201300E+00 1.3592201300E+00 1.3592201300E+00 xangst161 8.1099053102E-03 8.1099053102E-03 8.1099053102E-03 1.3597607904E+00 1.3597607904E+00 1.3597607904E+00 xangst162 8.1099053102E-03 8.1099053102E-03 8.1099053102E-03 1.3597607904E+00 1.3597607904E+00 1.3597607904E+00 xangst171 8.6505656643E-03 8.6505656643E-03 8.6505656643E-03 1.3603014507E+00 1.3603014507E+00 1.3603014507E+00 xangst172 8.6505656643E-03 8.6505656643E-03 8.6505656643E-03 1.3603014507E+00 1.3603014507E+00 1.3603014507E+00 xangst181 9.1912260183E-03 9.1912260183E-03 9.1912260183E-03 1.3608421111E+00 1.3608421111E+00 1.3608421111E+00 xangst182 9.1912260183E-03 9.1912260183E-03 9.1912260183E-03 1.3608421111E+00 1.3608421111E+00 1.3608421111E+00 xangst191 9.7318863723E-03 9.7318863723E-03 9.7318863723E-03 1.3613827714E+00 1.3613827714E+00 1.3613827714E+00 xangst192 9.7318863723E-03 9.7318863723E-03 9.7318863723E-03 1.3613827714E+00 1.3613827714E+00 1.3613827714E+00 xangst201 1.0272546726E-02 1.0272546726E-02 1.0272546726E-02 1.3619234318E+00 1.3619234318E+00 1.3619234318E+00 xangst202 1.0272546726E-02 1.0272546726E-02 1.0272546726E-02 1.3619234318E+00 1.3619234318E+00 1.3619234318E+00 xangst211 1.0813207080E-02 1.0813207080E-02 1.0813207080E-02 1.3624640921E+00 1.3624640921E+00 1.3624640921E+00 xangst212 1.0813207080E-02 1.0813207080E-02 1.0813207080E-02 1.3624640921E+00 1.3624640921E+00 1.3624640921E+00 xangst221 1.1353867434E-02 1.1353867434E-02 1.1353867434E-02 1.3630047525E+00 1.3630047525E+00 1.3630047525E+00 xangst222 1.1353867434E-02 1.1353867434E-02 1.1353867434E-02 1.3630047525E+00 1.3630047525E+00 1.3630047525E+00 xangst231 1.1894527788E-02 1.1894527788E-02 1.1894527788E-02 1.3635454128E+00 1.3635454128E+00 1.3635454128E+00 xangst232 1.1894527788E-02 1.1894527788E-02 1.1894527788E-02 1.3635454128E+00 1.3635454128E+00 1.3635454128E+00 xangst241 1.2435188142E-02 1.2435188142E-02 1.2435188142E-02 1.3640860732E+00 1.3640860732E+00 1.3640860732E+00 xangst242 1.2435188142E-02 1.2435188142E-02 1.2435188142E-02 1.3640860732E+00 1.3640860732E+00 1.3640860732E+00 xangst251 1.2975848496E-02 1.2975848496E-02 1.2975848496E-02 1.3646267335E+00 1.3646267335E+00 1.3646267335E+00 xangst252 1.2975848496E-02 1.2975848496E-02 1.2975848496E-02 1.3646267335E+00 1.3646267335E+00 1.3646267335E+00 xangst261 1.3516508850E-02 1.3516508850E-02 1.3516508850E-02 1.3651673939E+00 1.3651673939E+00 1.3651673939E+00 xangst262 1.3516508850E-02 1.3516508850E-02 1.3516508850E-02 1.3651673939E+00 1.3651673939E+00 1.3651673939E+00 xangst271 1.4057169204E-02 1.4057169204E-02 1.4057169204E-02 1.3657080542E+00 1.3657080542E+00 1.3657080542E+00 xangst272 1.4057169204E-02 1.4057169204E-02 1.4057169204E-02 1.3657080542E+00 1.3657080542E+00 1.3657080542E+00 xangst281 1.4597829558E-02 1.4597829558E-02 1.4597829558E-02 1.3662487146E+00 1.3662487146E+00 1.3662487146E+00 xangst282 1.4597829558E-02 1.4597829558E-02 1.4597829558E-02 1.3662487146E+00 1.3662487146E+00 1.3662487146E+00 xangst291 1.5138489912E-02 1.5138489912E-02 1.5138489912E-02 1.3667893750E+00 1.3667893750E+00 1.3667893750E+00 xangst292 1.5138489912E-02 1.5138489912E-02 1.5138489912E-02 1.3667893750E+00 1.3667893750E+00 1.3667893750E+00 xangst301 1.5679150266E-02 1.5679150266E-02 1.5679150266E-02 1.3673300353E+00 1.3673300353E+00 1.3673300353E+00 xangst302 1.5679150266E-02 1.5679150266E-02 1.5679150266E-02 1.3673300353E+00 1.3673300353E+00 1.3673300353E+00 xangst311 1.6219810620E-02 1.6219810620E-02 1.6219810620E-02 1.3678706957E+00 1.3678706957E+00 1.3678706957E+00 xangst312 1.6219810620E-02 1.6219810620E-02 1.6219810620E-02 1.3678706957E+00 1.3678706957E+00 1.3678706957E+00 xangst321 1.6760470975E-02 1.6760470975E-02 1.6760470975E-02 1.3684113560E+00 1.3684113560E+00 1.3684113560E+00 xangst322 1.6760470975E-02 1.6760470975E-02 1.6760470975E-02 1.3684113560E+00 1.3684113560E+00 1.3684113560E+00 xangst331 1.7301131329E-02 1.7301131329E-02 1.7301131329E-02 1.3689520164E+00 1.3689520164E+00 1.3689520164E+00 xangst332 1.7301131329E-02 1.7301131329E-02 1.7301131329E-02 1.3689520164E+00 1.3689520164E+00 1.3689520164E+00 xangst341 1.7841791683E-02 1.7841791683E-02 1.7841791683E-02 1.3694926767E+00 1.3694926767E+00 1.3694926767E+00 xangst342 1.7841791683E-02 1.7841791683E-02 1.7841791683E-02 1.3694926767E+00 1.3694926767E+00 1.3694926767E+00 xangst351 1.8382452037E-02 1.8382452037E-02 1.8382452037E-02 1.3700333371E+00 1.3700333371E+00 1.3700333371E+00 xangst352 1.8382452037E-02 1.8382452037E-02 1.8382452037E-02 1.3700333371E+00 1.3700333371E+00 1.3700333371E+00 xangst361 1.8923112391E-02 1.8923112391E-02 1.8923112391E-02 1.3705739974E+00 1.3705739974E+00 1.3705739974E+00 xangst362 1.8923112391E-02 1.8923112391E-02 1.8923112391E-02 1.3705739974E+00 1.3705739974E+00 1.3705739974E+00 xangst371 1.9463772745E-02 1.9463772745E-02 1.9463772745E-02 1.3711146578E+00 1.3711146578E+00 1.3711146578E+00 xangst372 1.9463772745E-02 1.9463772745E-02 1.9463772745E-02 1.3711146578E+00 1.3711146578E+00 1.3711146578E+00 xangst381 2.0004433099E-02 2.0004433099E-02 2.0004433099E-02 1.3716553181E+00 1.3716553181E+00 1.3716553181E+00 xangst382 2.0004433099E-02 2.0004433099E-02 2.0004433099E-02 1.3716553181E+00 1.3716553181E+00 1.3716553181E+00 xangst391 2.0545093453E-02 2.0545093453E-02 2.0545093453E-02 1.3721959785E+00 1.3721959785E+00 1.3721959785E+00 xangst392 2.0545093453E-02 2.0545093453E-02 2.0545093453E-02 1.3721959785E+00 1.3721959785E+00 1.3721959785E+00 xangst401 2.1085753807E-02 2.1085753807E-02 2.1085753807E-02 1.3727366388E+00 1.3727366388E+00 1.3727366388E+00 xangst402 2.1085753807E-02 2.1085753807E-02 2.1085753807E-02 1.3727366388E+00 1.3727366388E+00 1.3727366388E+00 xangst411 2.1626414161E-02 2.1626414161E-02 2.1626414161E-02 1.3732772992E+00 1.3732772992E+00 1.3732772992E+00 xangst412 2.1626414161E-02 2.1626414161E-02 2.1626414161E-02 1.3732772992E+00 1.3732772992E+00 1.3732772992E+00 xangst421 2.2167074515E-02 2.2167074515E-02 2.2167074515E-02 1.3738179596E+00 1.3738179596E+00 1.3738179596E+00 xangst422 2.2167074515E-02 2.2167074515E-02 2.2167074515E-02 1.3738179596E+00 1.3738179596E+00 1.3738179596E+00 xangst431 2.2707734869E-02 2.2707734869E-02 2.2707734869E-02 1.3743586199E+00 1.3743586199E+00 1.3743586199E+00 xangst432 2.2707734869E-02 2.2707734869E-02 2.2707734869E-02 1.3743586199E+00 1.3743586199E+00 1.3743586199E+00 xangst441 2.3248395223E-02 2.3248395223E-02 2.3248395223E-02 1.3748992803E+00 1.3748992803E+00 1.3748992803E+00 xangst442 2.3248395223E-02 2.3248395223E-02 2.3248395223E-02 1.3748992803E+00 1.3748992803E+00 1.3748992803E+00 xangst451 2.3789055577E-02 2.3789055577E-02 2.3789055577E-02 1.3754399406E+00 1.3754399406E+00 1.3754399406E+00 xangst452 2.3789055577E-02 2.3789055577E-02 2.3789055577E-02 1.3754399406E+00 1.3754399406E+00 1.3754399406E+00 xangst461 2.4329715931E-02 2.4329715931E-02 2.4329715931E-02 1.3759806010E+00 1.3759806010E+00 1.3759806010E+00 xangst462 2.4329715931E-02 2.4329715931E-02 2.4329715931E-02 1.3759806010E+00 1.3759806010E+00 1.3759806010E+00 xangst471 2.4870376285E-02 2.4870376285E-02 2.4870376285E-02 1.3765212613E+00 1.3765212613E+00 1.3765212613E+00 xangst472 2.4870376285E-02 2.4870376285E-02 2.4870376285E-02 1.3765212613E+00 1.3765212613E+00 1.3765212613E+00 xangst481 2.5411036639E-02 2.5411036639E-02 2.5411036639E-02 1.3770619217E+00 1.3770619217E+00 1.3770619217E+00 xangst482 2.5411036639E-02 2.5411036639E-02 2.5411036639E-02 1.3770619217E+00 1.3770619217E+00 1.3770619217E+00 xangst491 2.5951696993E-02 2.5951696993E-02 2.5951696993E-02 1.3776025820E+00 1.3776025820E+00 1.3776025820E+00 xangst492 2.5951696993E-02 2.5951696993E-02 2.5951696993E-02 1.3776025820E+00 1.3776025820E+00 1.3776025820E+00 xangst501 2.6492357347E-02 2.6492357347E-02 2.6492357347E-02 1.3781432424E+00 1.3781432424E+00 1.3781432424E+00 xangst502 2.6492357347E-02 2.6492357347E-02 2.6492357347E-02 1.3781432424E+00 1.3781432424E+00 1.3781432424E+00 xangst511 2.7033017701E-02 2.7033017701E-02 2.7033017701E-02 1.3786839027E+00 1.3786839027E+00 1.3786839027E+00 xangst512 2.7033017701E-02 2.7033017701E-02 2.7033017701E-02 1.3786839027E+00 1.3786839027E+00 1.3786839027E+00 xangst521 2.7573678055E-02 2.7573678055E-02 2.7573678055E-02 1.3792245631E+00 1.3792245631E+00 1.3792245631E+00 xangst522 2.7573678055E-02 2.7573678055E-02 2.7573678055E-02 1.3792245631E+00 1.3792245631E+00 1.3792245631E+00 xangst531 2.8114338409E-02 2.8114338409E-02 2.8114338409E-02 1.3797652234E+00 1.3797652234E+00 1.3797652234E+00 xangst532 2.8114338409E-02 2.8114338409E-02 2.8114338409E-02 1.3797652234E+00 1.3797652234E+00 1.3797652234E+00 xangst541 2.8654998763E-02 2.8654998763E-02 2.8654998763E-02 1.3803058838E+00 1.3803058838E+00 1.3803058838E+00 xangst542 2.8654998763E-02 2.8654998763E-02 2.8654998763E-02 1.3803058838E+00 1.3803058838E+00 1.3803058838E+00 xangst551 2.9195659117E-02 2.9195659117E-02 2.9195659117E-02 1.3808465442E+00 1.3808465442E+00 1.3808465442E+00 xangst552 2.9195659117E-02 2.9195659117E-02 2.9195659117E-02 1.3808465442E+00 1.3808465442E+00 1.3808465442E+00 xangst561 2.9736319471E-02 2.9736319471E-02 2.9736319471E-02 1.3813872045E+00 1.3813872045E+00 1.3813872045E+00 xangst562 2.9736319471E-02 2.9736319471E-02 2.9736319471E-02 1.3813872045E+00 1.3813872045E+00 1.3813872045E+00 xangst571 3.0276979825E-02 3.0276979825E-02 3.0276979825E-02 1.3819278649E+00 1.3819278649E+00 1.3819278649E+00 xangst572 3.0276979825E-02 3.0276979825E-02 3.0276979825E-02 1.3819278649E+00 1.3819278649E+00 1.3819278649E+00 xangst581 3.0817640179E-02 3.0817640179E-02 3.0817640179E-02 1.3824685252E+00 1.3824685252E+00 1.3824685252E+00 xangst582 3.0817640179E-02 3.0817640179E-02 3.0817640179E-02 1.3824685252E+00 1.3824685252E+00 1.3824685252E+00 xangst591 3.1358300533E-02 3.1358300533E-02 3.1358300533E-02 1.3830091856E+00 1.3830091856E+00 1.3830091856E+00 xangst592 3.1358300533E-02 3.1358300533E-02 3.1358300533E-02 1.3830091856E+00 1.3830091856E+00 1.3830091856E+00 xangst601 3.1898960887E-02 3.1898960887E-02 3.1898960887E-02 1.3835498459E+00 1.3835498459E+00 1.3835498459E+00 xangst602 3.1898960887E-02 3.1898960887E-02 3.1898960887E-02 1.3835498459E+00 1.3835498459E+00 1.3835498459E+00 xangst611 3.2439621241E-02 3.2439621241E-02 3.2439621241E-02 1.3840905063E+00 1.3840905063E+00 1.3840905063E+00 xangst612 3.2439621241E-02 3.2439621241E-02 3.2439621241E-02 1.3840905063E+00 1.3840905063E+00 1.3840905063E+00 xangst621 3.2980281595E-02 3.2980281595E-02 3.2980281595E-02 1.3846311666E+00 1.3846311666E+00 1.3846311666E+00 xangst622 3.2980281595E-02 3.2980281595E-02 3.2980281595E-02 1.3846311666E+00 1.3846311666E+00 1.3846311666E+00 xangst631 3.3520941949E-02 3.3520941949E-02 3.3520941949E-02 1.3851718270E+00 1.3851718270E+00 1.3851718270E+00 xangst632 3.3520941949E-02 3.3520941949E-02 3.3520941949E-02 1.3851718270E+00 1.3851718270E+00 1.3851718270E+00 xangst641 3.4061602303E-02 3.4061602303E-02 3.4061602303E-02 1.3857124873E+00 1.3857124873E+00 1.3857124873E+00 xangst642 3.4061602303E-02 3.4061602303E-02 3.4061602303E-02 1.3857124873E+00 1.3857124873E+00 1.3857124873E+00 xangst651 3.4602262657E-02 3.4602262657E-02 3.4602262657E-02 1.3862531477E+00 1.3862531477E+00 1.3862531477E+00 xangst652 3.4602262657E-02 3.4602262657E-02 3.4602262657E-02 1.3862531477E+00 1.3862531477E+00 1.3862531477E+00 xangst661 3.5142923011E-02 3.5142923011E-02 3.5142923011E-02 1.3867938081E+00 1.3867938081E+00 1.3867938081E+00 xangst662 3.5142923011E-02 3.5142923011E-02 3.5142923011E-02 1.3867938081E+00 1.3867938081E+00 1.3867938081E+00 xangst671 3.5683583365E-02 3.5683583365E-02 3.5683583365E-02 1.3873344684E+00 1.3873344684E+00 1.3873344684E+00 xangst672 3.5683583365E-02 3.5683583365E-02 3.5683583365E-02 1.3873344684E+00 1.3873344684E+00 1.3873344684E+00 xangst681 3.6224243719E-02 3.6224243719E-02 3.6224243719E-02 1.3878751288E+00 1.3878751288E+00 1.3878751288E+00 xangst682 3.6224243719E-02 3.6224243719E-02 3.6224243719E-02 1.3878751288E+00 1.3878751288E+00 1.3878751288E+00 xangst691 3.6764904073E-02 3.6764904073E-02 3.6764904073E-02 1.3884157891E+00 1.3884157891E+00 1.3884157891E+00 xangst692 3.6764904073E-02 3.6764904073E-02 3.6764904073E-02 1.3884157891E+00 1.3884157891E+00 1.3884157891E+00 xangst701 3.7305564427E-02 3.7305564427E-02 3.7305564427E-02 1.3889564495E+00 1.3889564495E+00 1.3889564495E+00 xangst702 3.7305564427E-02 3.7305564427E-02 3.7305564427E-02 1.3889564495E+00 1.3889564495E+00 1.3889564495E+00 xangst711 3.7846224781E-02 3.7846224781E-02 3.7846224781E-02 1.3894971098E+00 1.3894971098E+00 1.3894971098E+00 xangst712 3.7846224781E-02 3.7846224781E-02 3.7846224781E-02 1.3894971098E+00 1.3894971098E+00 1.3894971098E+00 xangst721 3.8386885135E-02 3.8386885135E-02 3.8386885135E-02 1.3900377702E+00 1.3900377702E+00 1.3900377702E+00 xangst722 3.8386885135E-02 3.8386885135E-02 3.8386885135E-02 1.3900377702E+00 1.3900377702E+00 1.3900377702E+00 xangst731 3.8927545489E-02 3.8927545489E-02 3.8927545489E-02 1.3905784305E+00 1.3905784305E+00 1.3905784305E+00 xangst732 3.8927545489E-02 3.8927545489E-02 3.8927545489E-02 1.3905784305E+00 1.3905784305E+00 1.3905784305E+00 xangst741 3.9468205843E-02 3.9468205843E-02 3.9468205843E-02 1.3911190909E+00 1.3911190909E+00 1.3911190909E+00 xangst742 3.9468205843E-02 3.9468205843E-02 3.9468205843E-02 1.3911190909E+00 1.3911190909E+00 1.3911190909E+00 xangst751 4.0008866197E-02 4.0008866197E-02 4.0008866197E-02 1.3916597512E+00 1.3916597512E+00 1.3916597512E+00 xangst752 4.0008866197E-02 4.0008866197E-02 4.0008866197E-02 1.3916597512E+00 1.3916597512E+00 1.3916597512E+00 xangst761 4.0549526551E-02 4.0549526551E-02 4.0549526551E-02 1.3922004116E+00 1.3922004116E+00 1.3922004116E+00 xangst762 4.0549526551E-02 4.0549526551E-02 4.0549526551E-02 1.3922004116E+00 1.3922004116E+00 1.3922004116E+00 xangst771 4.1090186905E-02 4.1090186905E-02 4.1090186905E-02 1.3927410719E+00 1.3927410719E+00 1.3927410719E+00 xangst772 4.1090186905E-02 4.1090186905E-02 4.1090186905E-02 1.3927410719E+00 1.3927410719E+00 1.3927410719E+00 xangst781 4.1630847259E-02 4.1630847259E-02 4.1630847259E-02 1.3932817323E+00 1.3932817323E+00 1.3932817323E+00 xangst782 4.1630847259E-02 4.1630847259E-02 4.1630847259E-02 1.3932817323E+00 1.3932817323E+00 1.3932817323E+00 xangst791 4.2171507613E-02 4.2171507613E-02 4.2171507613E-02 1.3938223927E+00 1.3938223927E+00 1.3938223927E+00 xangst792 4.2171507613E-02 4.2171507613E-02 4.2171507613E-02 1.3938223927E+00 1.3938223927E+00 1.3938223927E+00 xangst801 4.2712167967E-02 4.2712167967E-02 4.2712167967E-02 1.3943630530E+00 1.3943630530E+00 1.3943630530E+00 xangst802 4.2712167967E-02 4.2712167967E-02 4.2712167967E-02 1.3943630530E+00 1.3943630530E+00 1.3943630530E+00 xangst811 4.3252828321E-02 4.3252828321E-02 4.3252828321E-02 1.3949037134E+00 1.3949037134E+00 1.3949037134E+00 xangst812 4.3252828321E-02 4.3252828321E-02 4.3252828321E-02 1.3949037134E+00 1.3949037134E+00 1.3949037134E+00 xangst821 4.3793488675E-02 4.3793488675E-02 4.3793488675E-02 1.3954443737E+00 1.3954443737E+00 1.3954443737E+00 xangst822 4.3793488675E-02 4.3793488675E-02 4.3793488675E-02 1.3954443737E+00 1.3954443737E+00 1.3954443737E+00 xangst831 4.4334149029E-02 4.4334149029E-02 4.4334149029E-02 1.3959850341E+00 1.3959850341E+00 1.3959850341E+00 xangst832 4.4334149029E-02 4.4334149029E-02 4.4334149029E-02 1.3959850341E+00 1.3959850341E+00 1.3959850341E+00 xangst841 4.4874809383E-02 4.4874809383E-02 4.4874809383E-02 1.3965256944E+00 1.3965256944E+00 1.3965256944E+00 xangst842 4.4874809383E-02 4.4874809383E-02 4.4874809383E-02 1.3965256944E+00 1.3965256944E+00 1.3965256944E+00 xangst851 4.5415469737E-02 4.5415469737E-02 4.5415469737E-02 1.3970663548E+00 1.3970663548E+00 1.3970663548E+00 xangst852 4.5415469737E-02 4.5415469737E-02 4.5415469737E-02 1.3970663548E+00 1.3970663548E+00 1.3970663548E+00 xangst861 4.5956130091E-02 4.5956130091E-02 4.5956130091E-02 1.3976070151E+00 1.3976070151E+00 1.3976070151E+00 xangst862 4.5956130091E-02 4.5956130091E-02 4.5956130091E-02 1.3976070151E+00 1.3976070151E+00 1.3976070151E+00 xangst871 4.6496790445E-02 4.6496790445E-02 4.6496790445E-02 1.3981476755E+00 1.3981476755E+00 1.3981476755E+00 xangst872 4.6496790445E-02 4.6496790445E-02 4.6496790445E-02 1.3981476755E+00 1.3981476755E+00 1.3981476755E+00 xangst881 4.7037450799E-02 4.7037450799E-02 4.7037450799E-02 1.3986883358E+00 1.3986883358E+00 1.3986883358E+00 xangst882 4.7037450799E-02 4.7037450799E-02 4.7037450799E-02 1.3986883358E+00 1.3986883358E+00 1.3986883358E+00 xangst891 4.7578111153E-02 4.7578111153E-02 4.7578111153E-02 1.3992289962E+00 1.3992289962E+00 1.3992289962E+00 xangst892 4.7578111153E-02 4.7578111153E-02 4.7578111153E-02 1.3992289962E+00 1.3992289962E+00 1.3992289962E+00 xangst901 4.8118771507E-02 4.8118771507E-02 4.8118771507E-02 1.3997696565E+00 1.3997696565E+00 1.3997696565E+00 xangst902 4.8118771507E-02 4.8118771507E-02 4.8118771507E-02 1.3997696565E+00 1.3997696565E+00 1.3997696565E+00 xangst911 4.8659431861E-02 4.8659431861E-02 4.8659431861E-02 1.4003103169E+00 1.4003103169E+00 1.4003103169E+00 xangst912 4.8659431861E-02 4.8659431861E-02 4.8659431861E-02 1.4003103169E+00 1.4003103169E+00 1.4003103169E+00 xangst921 4.9200092215E-02 4.9200092215E-02 4.9200092215E-02 1.4008509773E+00 1.4008509773E+00 1.4008509773E+00 xangst922 4.9200092215E-02 4.9200092215E-02 4.9200092215E-02 1.4008509773E+00 1.4008509773E+00 1.4008509773E+00 xangst931 4.9740752570E-02 4.9740752570E-02 4.9740752570E-02 1.4013916376E+00 1.4013916376E+00 1.4013916376E+00 xangst932 4.9740752570E-02 4.9740752570E-02 4.9740752570E-02 1.4013916376E+00 1.4013916376E+00 1.4013916376E+00 xangst941 5.0281412924E-02 5.0281412924E-02 5.0281412924E-02 1.4019322980E+00 1.4019322980E+00 1.4019322980E+00 xangst942 5.0281412924E-02 5.0281412924E-02 5.0281412924E-02 1.4019322980E+00 1.4019322980E+00 1.4019322980E+00 xangst951 5.0822073278E-02 5.0822073278E-02 5.0822073278E-02 1.4024729583E+00 1.4024729583E+00 1.4024729583E+00 xangst952 5.0822073278E-02 5.0822073278E-02 5.0822073278E-02 1.4024729583E+00 1.4024729583E+00 1.4024729583E+00 xangst961 5.1362733632E-02 5.1362733632E-02 5.1362733632E-02 1.4030136187E+00 1.4030136187E+00 1.4030136187E+00 xangst962 5.1362733632E-02 5.1362733632E-02 5.1362733632E-02 1.4030136187E+00 1.4030136187E+00 1.4030136187E+00 xangst971 5.1903393986E-02 5.1903393986E-02 5.1903393986E-02 1.4035542790E+00 1.4035542790E+00 1.4035542790E+00 xangst972 5.1903393986E-02 5.1903393986E-02 5.1903393986E-02 1.4035542790E+00 1.4035542790E+00 1.4035542790E+00 xangst981 5.2444054340E-02 5.2444054340E-02 5.2444054340E-02 1.4040949394E+00 1.4040949394E+00 1.4040949394E+00 xangst982 5.2444054340E-02 5.2444054340E-02 5.2444054340E-02 1.4040949394E+00 1.4040949394E+00 1.4040949394E+00 xangst991 5.2984714694E-02 5.2984714694E-02 5.2984714694E-02 1.4046355997E+00 1.4046355997E+00 1.4046355997E+00 xangst992 5.2984714694E-02 5.2984714694E-02 5.2984714694E-02 1.4046355997E+00 1.4046355997E+00 1.4046355997E+00 xangst1001 5.3525375048E-02 5.3525375048E-02 5.3525375048E-02 1.4051762601E+00 1.4051762601E+00 1.4051762601E+00 xangst1002 5.3525375048E-02 5.3525375048E-02 5.3525375048E-02 1.4051762601E+00 1.4051762601E+00 1.4051762601E+00 xangst1011 5.4066035402E-02 5.4066035402E-02 5.4066035402E-02 1.4057169204E+00 1.4057169204E+00 1.4057169204E+00 xangst1012 5.4066035402E-02 5.4066035402E-02 5.4066035402E-02 1.4057169204E+00 1.4057169204E+00 1.4057169204E+00 xangst1021 5.4606695756E-02 5.4606695756E-02 5.4606695756E-02 1.4062575808E+00 1.4062575808E+00 1.4062575808E+00 xangst1022 5.4606695756E-02 5.4606695756E-02 5.4606695756E-02 1.4062575808E+00 1.4062575808E+00 1.4062575808E+00 xcart11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5542500000E+00 2.5542500000E+00 2.5542500000E+00 xcart12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5542500000E+00 2.5542500000E+00 2.5542500000E+00 xcart21 1.0217000000E-03 1.0217000000E-03 1.0217000000E-03 2.5552717000E+00 2.5552717000E+00 2.5552717000E+00 xcart22 1.0217000000E-03 1.0217000000E-03 1.0217000000E-03 2.5552717000E+00 2.5552717000E+00 2.5552717000E+00 xcart31 2.0434000000E-03 2.0434000000E-03 2.0434000000E-03 2.5562934000E+00 2.5562934000E+00 2.5562934000E+00 xcart32 2.0434000000E-03 2.0434000000E-03 2.0434000000E-03 2.5562934000E+00 2.5562934000E+00 2.5562934000E+00 xcart41 3.0651000000E-03 3.0651000000E-03 3.0651000000E-03 2.5573151000E+00 2.5573151000E+00 2.5573151000E+00 xcart42 3.0651000000E-03 3.0651000000E-03 3.0651000000E-03 2.5573151000E+00 2.5573151000E+00 2.5573151000E+00 xcart51 4.0868000000E-03 4.0868000000E-03 4.0868000000E-03 2.5583368000E+00 2.5583368000E+00 2.5583368000E+00 xcart52 4.0868000000E-03 4.0868000000E-03 4.0868000000E-03 2.5583368000E+00 2.5583368000E+00 2.5583368000E+00 xcart61 5.1085000000E-03 5.1085000000E-03 5.1085000000E-03 2.5593585000E+00 2.5593585000E+00 2.5593585000E+00 xcart62 5.1085000000E-03 5.1085000000E-03 5.1085000000E-03 2.5593585000E+00 2.5593585000E+00 2.5593585000E+00 xcart71 6.1302000000E-03 6.1302000000E-03 6.1302000000E-03 2.5603802000E+00 2.5603802000E+00 2.5603802000E+00 xcart72 6.1302000000E-03 6.1302000000E-03 6.1302000000E-03 2.5603802000E+00 2.5603802000E+00 2.5603802000E+00 xcart81 7.1519000000E-03 7.1519000000E-03 7.1519000000E-03 2.5614019000E+00 2.5614019000E+00 2.5614019000E+00 xcart82 7.1519000000E-03 7.1519000000E-03 7.1519000000E-03 2.5614019000E+00 2.5614019000E+00 2.5614019000E+00 xcart91 8.1736000000E-03 8.1736000000E-03 8.1736000000E-03 2.5624236000E+00 2.5624236000E+00 2.5624236000E+00 xcart92 8.1736000000E-03 8.1736000000E-03 8.1736000000E-03 2.5624236000E+00 2.5624236000E+00 2.5624236000E+00 xcart101 9.1953000000E-03 9.1953000000E-03 9.1953000000E-03 2.5634453000E+00 2.5634453000E+00 2.5634453000E+00 xcart102 9.1953000000E-03 9.1953000000E-03 9.1953000000E-03 2.5634453000E+00 2.5634453000E+00 2.5634453000E+00 xcart111 1.0217000000E-02 1.0217000000E-02 1.0217000000E-02 2.5644670000E+00 2.5644670000E+00 2.5644670000E+00 xcart112 1.0217000000E-02 1.0217000000E-02 1.0217000000E-02 2.5644670000E+00 2.5644670000E+00 2.5644670000E+00 xcart121 1.1238700000E-02 1.1238700000E-02 1.1238700000E-02 2.5654887000E+00 2.5654887000E+00 2.5654887000E+00 xcart122 1.1238700000E-02 1.1238700000E-02 1.1238700000E-02 2.5654887000E+00 2.5654887000E+00 2.5654887000E+00 xcart131 1.2260400000E-02 1.2260400000E-02 1.2260400000E-02 2.5665104000E+00 2.5665104000E+00 2.5665104000E+00 xcart132 1.2260400000E-02 1.2260400000E-02 1.2260400000E-02 2.5665104000E+00 2.5665104000E+00 2.5665104000E+00 xcart141 1.3282100000E-02 1.3282100000E-02 1.3282100000E-02 2.5675321000E+00 2.5675321000E+00 2.5675321000E+00 xcart142 1.3282100000E-02 1.3282100000E-02 1.3282100000E-02 2.5675321000E+00 2.5675321000E+00 2.5675321000E+00 xcart151 1.4303800000E-02 1.4303800000E-02 1.4303800000E-02 2.5685538000E+00 2.5685538000E+00 2.5685538000E+00 xcart152 1.4303800000E-02 1.4303800000E-02 1.4303800000E-02 2.5685538000E+00 2.5685538000E+00 2.5685538000E+00 xcart161 1.5325500000E-02 1.5325500000E-02 1.5325500000E-02 2.5695755000E+00 2.5695755000E+00 2.5695755000E+00 xcart162 1.5325500000E-02 1.5325500000E-02 1.5325500000E-02 2.5695755000E+00 2.5695755000E+00 2.5695755000E+00 xcart171 1.6347200000E-02 1.6347200000E-02 1.6347200000E-02 2.5705972000E+00 2.5705972000E+00 2.5705972000E+00 xcart172 1.6347200000E-02 1.6347200000E-02 1.6347200000E-02 2.5705972000E+00 2.5705972000E+00 2.5705972000E+00 xcart181 1.7368900000E-02 1.7368900000E-02 1.7368900000E-02 2.5716189000E+00 2.5716189000E+00 2.5716189000E+00 xcart182 1.7368900000E-02 1.7368900000E-02 1.7368900000E-02 2.5716189000E+00 2.5716189000E+00 2.5716189000E+00 xcart191 1.8390600000E-02 1.8390600000E-02 1.8390600000E-02 2.5726406000E+00 2.5726406000E+00 2.5726406000E+00 xcart192 1.8390600000E-02 1.8390600000E-02 1.8390600000E-02 2.5726406000E+00 2.5726406000E+00 2.5726406000E+00 xcart201 1.9412300000E-02 1.9412300000E-02 1.9412300000E-02 2.5736623000E+00 2.5736623000E+00 2.5736623000E+00 xcart202 1.9412300000E-02 1.9412300000E-02 1.9412300000E-02 2.5736623000E+00 2.5736623000E+00 2.5736623000E+00 xcart211 2.0434000000E-02 2.0434000000E-02 2.0434000000E-02 2.5746840000E+00 2.5746840000E+00 2.5746840000E+00 xcart212 2.0434000000E-02 2.0434000000E-02 2.0434000000E-02 2.5746840000E+00 2.5746840000E+00 2.5746840000E+00 xcart221 2.1455700000E-02 2.1455700000E-02 2.1455700000E-02 2.5757057000E+00 2.5757057000E+00 2.5757057000E+00 xcart222 2.1455700000E-02 2.1455700000E-02 2.1455700000E-02 2.5757057000E+00 2.5757057000E+00 2.5757057000E+00 xcart231 2.2477400000E-02 2.2477400000E-02 2.2477400000E-02 2.5767274000E+00 2.5767274000E+00 2.5767274000E+00 xcart232 2.2477400000E-02 2.2477400000E-02 2.2477400000E-02 2.5767274000E+00 2.5767274000E+00 2.5767274000E+00 xcart241 2.3499100000E-02 2.3499100000E-02 2.3499100000E-02 2.5777491000E+00 2.5777491000E+00 2.5777491000E+00 xcart242 2.3499100000E-02 2.3499100000E-02 2.3499100000E-02 2.5777491000E+00 2.5777491000E+00 2.5777491000E+00 xcart251 2.4520800000E-02 2.4520800000E-02 2.4520800000E-02 2.5787708000E+00 2.5787708000E+00 2.5787708000E+00 xcart252 2.4520800000E-02 2.4520800000E-02 2.4520800000E-02 2.5787708000E+00 2.5787708000E+00 2.5787708000E+00 xcart261 2.5542500000E-02 2.5542500000E-02 2.5542500000E-02 2.5797925000E+00 2.5797925000E+00 2.5797925000E+00 xcart262 2.5542500000E-02 2.5542500000E-02 2.5542500000E-02 2.5797925000E+00 2.5797925000E+00 2.5797925000E+00 xcart271 2.6564200000E-02 2.6564200000E-02 2.6564200000E-02 2.5808142000E+00 2.5808142000E+00 2.5808142000E+00 xcart272 2.6564200000E-02 2.6564200000E-02 2.6564200000E-02 2.5808142000E+00 2.5808142000E+00 2.5808142000E+00 xcart281 2.7585900000E-02 2.7585900000E-02 2.7585900000E-02 2.5818359000E+00 2.5818359000E+00 2.5818359000E+00 xcart282 2.7585900000E-02 2.7585900000E-02 2.7585900000E-02 2.5818359000E+00 2.5818359000E+00 2.5818359000E+00 xcart291 2.8607600000E-02 2.8607600000E-02 2.8607600000E-02 2.5828576000E+00 2.5828576000E+00 2.5828576000E+00 xcart292 2.8607600000E-02 2.8607600000E-02 2.8607600000E-02 2.5828576000E+00 2.5828576000E+00 2.5828576000E+00 xcart301 2.9629300000E-02 2.9629300000E-02 2.9629300000E-02 2.5838793000E+00 2.5838793000E+00 2.5838793000E+00 xcart302 2.9629300000E-02 2.9629300000E-02 2.9629300000E-02 2.5838793000E+00 2.5838793000E+00 2.5838793000E+00 xcart311 3.0651000000E-02 3.0651000000E-02 3.0651000000E-02 2.5849010000E+00 2.5849010000E+00 2.5849010000E+00 xcart312 3.0651000000E-02 3.0651000000E-02 3.0651000000E-02 2.5849010000E+00 2.5849010000E+00 2.5849010000E+00 xcart321 3.1672700000E-02 3.1672700000E-02 3.1672700000E-02 2.5859227000E+00 2.5859227000E+00 2.5859227000E+00 xcart322 3.1672700000E-02 3.1672700000E-02 3.1672700000E-02 2.5859227000E+00 2.5859227000E+00 2.5859227000E+00 xcart331 3.2694400000E-02 3.2694400000E-02 3.2694400000E-02 2.5869444000E+00 2.5869444000E+00 2.5869444000E+00 xcart332 3.2694400000E-02 3.2694400000E-02 3.2694400000E-02 2.5869444000E+00 2.5869444000E+00 2.5869444000E+00 xcart341 3.3716100000E-02 3.3716100000E-02 3.3716100000E-02 2.5879661000E+00 2.5879661000E+00 2.5879661000E+00 xcart342 3.3716100000E-02 3.3716100000E-02 3.3716100000E-02 2.5879661000E+00 2.5879661000E+00 2.5879661000E+00 xcart351 3.4737800000E-02 3.4737800000E-02 3.4737800000E-02 2.5889878000E+00 2.5889878000E+00 2.5889878000E+00 xcart352 3.4737800000E-02 3.4737800000E-02 3.4737800000E-02 2.5889878000E+00 2.5889878000E+00 2.5889878000E+00 xcart361 3.5759500000E-02 3.5759500000E-02 3.5759500000E-02 2.5900095000E+00 2.5900095000E+00 2.5900095000E+00 xcart362 3.5759500000E-02 3.5759500000E-02 3.5759500000E-02 2.5900095000E+00 2.5900095000E+00 2.5900095000E+00 xcart371 3.6781200000E-02 3.6781200000E-02 3.6781200000E-02 2.5910312000E+00 2.5910312000E+00 2.5910312000E+00 xcart372 3.6781200000E-02 3.6781200000E-02 3.6781200000E-02 2.5910312000E+00 2.5910312000E+00 2.5910312000E+00 xcart381 3.7802900000E-02 3.7802900000E-02 3.7802900000E-02 2.5920529000E+00 2.5920529000E+00 2.5920529000E+00 xcart382 3.7802900000E-02 3.7802900000E-02 3.7802900000E-02 2.5920529000E+00 2.5920529000E+00 2.5920529000E+00 xcart391 3.8824600000E-02 3.8824600000E-02 3.8824600000E-02 2.5930746000E+00 2.5930746000E+00 2.5930746000E+00 xcart392 3.8824600000E-02 3.8824600000E-02 3.8824600000E-02 2.5930746000E+00 2.5930746000E+00 2.5930746000E+00 xcart401 3.9846300000E-02 3.9846300000E-02 3.9846300000E-02 2.5940963000E+00 2.5940963000E+00 2.5940963000E+00 xcart402 3.9846300000E-02 3.9846300000E-02 3.9846300000E-02 2.5940963000E+00 2.5940963000E+00 2.5940963000E+00 xcart411 4.0868000000E-02 4.0868000000E-02 4.0868000000E-02 2.5951180000E+00 2.5951180000E+00 2.5951180000E+00 xcart412 4.0868000000E-02 4.0868000000E-02 4.0868000000E-02 2.5951180000E+00 2.5951180000E+00 2.5951180000E+00 xcart421 4.1889700000E-02 4.1889700000E-02 4.1889700000E-02 2.5961397000E+00 2.5961397000E+00 2.5961397000E+00 xcart422 4.1889700000E-02 4.1889700000E-02 4.1889700000E-02 2.5961397000E+00 2.5961397000E+00 2.5961397000E+00 xcart431 4.2911400000E-02 4.2911400000E-02 4.2911400000E-02 2.5971614000E+00 2.5971614000E+00 2.5971614000E+00 xcart432 4.2911400000E-02 4.2911400000E-02 4.2911400000E-02 2.5971614000E+00 2.5971614000E+00 2.5971614000E+00 xcart441 4.3933100000E-02 4.3933100000E-02 4.3933100000E-02 2.5981831000E+00 2.5981831000E+00 2.5981831000E+00 xcart442 4.3933100000E-02 4.3933100000E-02 4.3933100000E-02 2.5981831000E+00 2.5981831000E+00 2.5981831000E+00 xcart451 4.4954800000E-02 4.4954800000E-02 4.4954800000E-02 2.5992048000E+00 2.5992048000E+00 2.5992048000E+00 xcart452 4.4954800000E-02 4.4954800000E-02 4.4954800000E-02 2.5992048000E+00 2.5992048000E+00 2.5992048000E+00 xcart461 4.5976500000E-02 4.5976500000E-02 4.5976500000E-02 2.6002265000E+00 2.6002265000E+00 2.6002265000E+00 xcart462 4.5976500000E-02 4.5976500000E-02 4.5976500000E-02 2.6002265000E+00 2.6002265000E+00 2.6002265000E+00 xcart471 4.6998200000E-02 4.6998200000E-02 4.6998200000E-02 2.6012482000E+00 2.6012482000E+00 2.6012482000E+00 xcart472 4.6998200000E-02 4.6998200000E-02 4.6998200000E-02 2.6012482000E+00 2.6012482000E+00 2.6012482000E+00 xcart481 4.8019900000E-02 4.8019900000E-02 4.8019900000E-02 2.6022699000E+00 2.6022699000E+00 2.6022699000E+00 xcart482 4.8019900000E-02 4.8019900000E-02 4.8019900000E-02 2.6022699000E+00 2.6022699000E+00 2.6022699000E+00 xcart491 4.9041600000E-02 4.9041600000E-02 4.9041600000E-02 2.6032916000E+00 2.6032916000E+00 2.6032916000E+00 xcart492 4.9041600000E-02 4.9041600000E-02 4.9041600000E-02 2.6032916000E+00 2.6032916000E+00 2.6032916000E+00 xcart501 5.0063300000E-02 5.0063300000E-02 5.0063300000E-02 2.6043133000E+00 2.6043133000E+00 2.6043133000E+00 xcart502 5.0063300000E-02 5.0063300000E-02 5.0063300000E-02 2.6043133000E+00 2.6043133000E+00 2.6043133000E+00 xcart511 5.1085000000E-02 5.1085000000E-02 5.1085000000E-02 2.6053350000E+00 2.6053350000E+00 2.6053350000E+00 xcart512 5.1085000000E-02 5.1085000000E-02 5.1085000000E-02 2.6053350000E+00 2.6053350000E+00 2.6053350000E+00 xcart521 5.2106700000E-02 5.2106700000E-02 5.2106700000E-02 2.6063567000E+00 2.6063567000E+00 2.6063567000E+00 xcart522 5.2106700000E-02 5.2106700000E-02 5.2106700000E-02 2.6063567000E+00 2.6063567000E+00 2.6063567000E+00 xcart531 5.3128400000E-02 5.3128400000E-02 5.3128400000E-02 2.6073784000E+00 2.6073784000E+00 2.6073784000E+00 xcart532 5.3128400000E-02 5.3128400000E-02 5.3128400000E-02 2.6073784000E+00 2.6073784000E+00 2.6073784000E+00 xcart541 5.4150100000E-02 5.4150100000E-02 5.4150100000E-02 2.6084001000E+00 2.6084001000E+00 2.6084001000E+00 xcart542 5.4150100000E-02 5.4150100000E-02 5.4150100000E-02 2.6084001000E+00 2.6084001000E+00 2.6084001000E+00 xcart551 5.5171800000E-02 5.5171800000E-02 5.5171800000E-02 2.6094218000E+00 2.6094218000E+00 2.6094218000E+00 xcart552 5.5171800000E-02 5.5171800000E-02 5.5171800000E-02 2.6094218000E+00 2.6094218000E+00 2.6094218000E+00 xcart561 5.6193500000E-02 5.6193500000E-02 5.6193500000E-02 2.6104435000E+00 2.6104435000E+00 2.6104435000E+00 xcart562 5.6193500000E-02 5.6193500000E-02 5.6193500000E-02 2.6104435000E+00 2.6104435000E+00 2.6104435000E+00 xcart571 5.7215200000E-02 5.7215200000E-02 5.7215200000E-02 2.6114652000E+00 2.6114652000E+00 2.6114652000E+00 xcart572 5.7215200000E-02 5.7215200000E-02 5.7215200000E-02 2.6114652000E+00 2.6114652000E+00 2.6114652000E+00 xcart581 5.8236900000E-02 5.8236900000E-02 5.8236900000E-02 2.6124869000E+00 2.6124869000E+00 2.6124869000E+00 xcart582 5.8236900000E-02 5.8236900000E-02 5.8236900000E-02 2.6124869000E+00 2.6124869000E+00 2.6124869000E+00 xcart591 5.9258600000E-02 5.9258600000E-02 5.9258600000E-02 2.6135086000E+00 2.6135086000E+00 2.6135086000E+00 xcart592 5.9258600000E-02 5.9258600000E-02 5.9258600000E-02 2.6135086000E+00 2.6135086000E+00 2.6135086000E+00 xcart601 6.0280300000E-02 6.0280300000E-02 6.0280300000E-02 2.6145303000E+00 2.6145303000E+00 2.6145303000E+00 xcart602 6.0280300000E-02 6.0280300000E-02 6.0280300000E-02 2.6145303000E+00 2.6145303000E+00 2.6145303000E+00 xcart611 6.1302000000E-02 6.1302000000E-02 6.1302000000E-02 2.6155520000E+00 2.6155520000E+00 2.6155520000E+00 xcart612 6.1302000000E-02 6.1302000000E-02 6.1302000000E-02 2.6155520000E+00 2.6155520000E+00 2.6155520000E+00 xcart621 6.2323700000E-02 6.2323700000E-02 6.2323700000E-02 2.6165737000E+00 2.6165737000E+00 2.6165737000E+00 xcart622 6.2323700000E-02 6.2323700000E-02 6.2323700000E-02 2.6165737000E+00 2.6165737000E+00 2.6165737000E+00 xcart631 6.3345400000E-02 6.3345400000E-02 6.3345400000E-02 2.6175954000E+00 2.6175954000E+00 2.6175954000E+00 xcart632 6.3345400000E-02 6.3345400000E-02 6.3345400000E-02 2.6175954000E+00 2.6175954000E+00 2.6175954000E+00 xcart641 6.4367100000E-02 6.4367100000E-02 6.4367100000E-02 2.6186171000E+00 2.6186171000E+00 2.6186171000E+00 xcart642 6.4367100000E-02 6.4367100000E-02 6.4367100000E-02 2.6186171000E+00 2.6186171000E+00 2.6186171000E+00 xcart651 6.5388800000E-02 6.5388800000E-02 6.5388800000E-02 2.6196388000E+00 2.6196388000E+00 2.6196388000E+00 xcart652 6.5388800000E-02 6.5388800000E-02 6.5388800000E-02 2.6196388000E+00 2.6196388000E+00 2.6196388000E+00 xcart661 6.6410500000E-02 6.6410500000E-02 6.6410500000E-02 2.6206605000E+00 2.6206605000E+00 2.6206605000E+00 xcart662 6.6410500000E-02 6.6410500000E-02 6.6410500000E-02 2.6206605000E+00 2.6206605000E+00 2.6206605000E+00 xcart671 6.7432200000E-02 6.7432200000E-02 6.7432200000E-02 2.6216822000E+00 2.6216822000E+00 2.6216822000E+00 xcart672 6.7432200000E-02 6.7432200000E-02 6.7432200000E-02 2.6216822000E+00 2.6216822000E+00 2.6216822000E+00 xcart681 6.8453900000E-02 6.8453900000E-02 6.8453900000E-02 2.6227039000E+00 2.6227039000E+00 2.6227039000E+00 xcart682 6.8453900000E-02 6.8453900000E-02 6.8453900000E-02 2.6227039000E+00 2.6227039000E+00 2.6227039000E+00 xcart691 6.9475600000E-02 6.9475600000E-02 6.9475600000E-02 2.6237256000E+00 2.6237256000E+00 2.6237256000E+00 xcart692 6.9475600000E-02 6.9475600000E-02 6.9475600000E-02 2.6237256000E+00 2.6237256000E+00 2.6237256000E+00 xcart701 7.0497300000E-02 7.0497300000E-02 7.0497300000E-02 2.6247473000E+00 2.6247473000E+00 2.6247473000E+00 xcart702 7.0497300000E-02 7.0497300000E-02 7.0497300000E-02 2.6247473000E+00 2.6247473000E+00 2.6247473000E+00 xcart711 7.1519000000E-02 7.1519000000E-02 7.1519000000E-02 2.6257690000E+00 2.6257690000E+00 2.6257690000E+00 xcart712 7.1519000000E-02 7.1519000000E-02 7.1519000000E-02 2.6257690000E+00 2.6257690000E+00 2.6257690000E+00 xcart721 7.2540700000E-02 7.2540700000E-02 7.2540700000E-02 2.6267907000E+00 2.6267907000E+00 2.6267907000E+00 xcart722 7.2540700000E-02 7.2540700000E-02 7.2540700000E-02 2.6267907000E+00 2.6267907000E+00 2.6267907000E+00 xcart731 7.3562400000E-02 7.3562400000E-02 7.3562400000E-02 2.6278124000E+00 2.6278124000E+00 2.6278124000E+00 xcart732 7.3562400000E-02 7.3562400000E-02 7.3562400000E-02 2.6278124000E+00 2.6278124000E+00 2.6278124000E+00 xcart741 7.4584100000E-02 7.4584100000E-02 7.4584100000E-02 2.6288341000E+00 2.6288341000E+00 2.6288341000E+00 xcart742 7.4584100000E-02 7.4584100000E-02 7.4584100000E-02 2.6288341000E+00 2.6288341000E+00 2.6288341000E+00 xcart751 7.5605800000E-02 7.5605800000E-02 7.5605800000E-02 2.6298558000E+00 2.6298558000E+00 2.6298558000E+00 xcart752 7.5605800000E-02 7.5605800000E-02 7.5605800000E-02 2.6298558000E+00 2.6298558000E+00 2.6298558000E+00 xcart761 7.6627500000E-02 7.6627500000E-02 7.6627500000E-02 2.6308775000E+00 2.6308775000E+00 2.6308775000E+00 xcart762 7.6627500000E-02 7.6627500000E-02 7.6627500000E-02 2.6308775000E+00 2.6308775000E+00 2.6308775000E+00 xcart771 7.7649200000E-02 7.7649200000E-02 7.7649200000E-02 2.6318992000E+00 2.6318992000E+00 2.6318992000E+00 xcart772 7.7649200000E-02 7.7649200000E-02 7.7649200000E-02 2.6318992000E+00 2.6318992000E+00 2.6318992000E+00 xcart781 7.8670900000E-02 7.8670900000E-02 7.8670900000E-02 2.6329209000E+00 2.6329209000E+00 2.6329209000E+00 xcart782 7.8670900000E-02 7.8670900000E-02 7.8670900000E-02 2.6329209000E+00 2.6329209000E+00 2.6329209000E+00 xcart791 7.9692600000E-02 7.9692600000E-02 7.9692600000E-02 2.6339426000E+00 2.6339426000E+00 2.6339426000E+00 xcart792 7.9692600000E-02 7.9692600000E-02 7.9692600000E-02 2.6339426000E+00 2.6339426000E+00 2.6339426000E+00 xcart801 8.0714300000E-02 8.0714300000E-02 8.0714300000E-02 2.6349643000E+00 2.6349643000E+00 2.6349643000E+00 xcart802 8.0714300000E-02 8.0714300000E-02 8.0714300000E-02 2.6349643000E+00 2.6349643000E+00 2.6349643000E+00 xcart811 8.1736000000E-02 8.1736000000E-02 8.1736000000E-02 2.6359860000E+00 2.6359860000E+00 2.6359860000E+00 xcart812 8.1736000000E-02 8.1736000000E-02 8.1736000000E-02 2.6359860000E+00 2.6359860000E+00 2.6359860000E+00 xcart821 8.2757700000E-02 8.2757700000E-02 8.2757700000E-02 2.6370077000E+00 2.6370077000E+00 2.6370077000E+00 xcart822 8.2757700000E-02 8.2757700000E-02 8.2757700000E-02 2.6370077000E+00 2.6370077000E+00 2.6370077000E+00 xcart831 8.3779400000E-02 8.3779400000E-02 8.3779400000E-02 2.6380294000E+00 2.6380294000E+00 2.6380294000E+00 xcart832 8.3779400000E-02 8.3779400000E-02 8.3779400000E-02 2.6380294000E+00 2.6380294000E+00 2.6380294000E+00 xcart841 8.4801100000E-02 8.4801100000E-02 8.4801100000E-02 2.6390511000E+00 2.6390511000E+00 2.6390511000E+00 xcart842 8.4801100000E-02 8.4801100000E-02 8.4801100000E-02 2.6390511000E+00 2.6390511000E+00 2.6390511000E+00 xcart851 8.5822800000E-02 8.5822800000E-02 8.5822800000E-02 2.6400728000E+00 2.6400728000E+00 2.6400728000E+00 xcart852 8.5822800000E-02 8.5822800000E-02 8.5822800000E-02 2.6400728000E+00 2.6400728000E+00 2.6400728000E+00 xcart861 8.6844500000E-02 8.6844500000E-02 8.6844500000E-02 2.6410945000E+00 2.6410945000E+00 2.6410945000E+00 xcart862 8.6844500000E-02 8.6844500000E-02 8.6844500000E-02 2.6410945000E+00 2.6410945000E+00 2.6410945000E+00 xcart871 8.7866200000E-02 8.7866200000E-02 8.7866200000E-02 2.6421162000E+00 2.6421162000E+00 2.6421162000E+00 xcart872 8.7866200000E-02 8.7866200000E-02 8.7866200000E-02 2.6421162000E+00 2.6421162000E+00 2.6421162000E+00 xcart881 8.8887900000E-02 8.8887900000E-02 8.8887900000E-02 2.6431379000E+00 2.6431379000E+00 2.6431379000E+00 xcart882 8.8887900000E-02 8.8887900000E-02 8.8887900000E-02 2.6431379000E+00 2.6431379000E+00 2.6431379000E+00 xcart891 8.9909600000E-02 8.9909600000E-02 8.9909600000E-02 2.6441596000E+00 2.6441596000E+00 2.6441596000E+00 xcart892 8.9909600000E-02 8.9909600000E-02 8.9909600000E-02 2.6441596000E+00 2.6441596000E+00 2.6441596000E+00 xcart901 9.0931300000E-02 9.0931300000E-02 9.0931300000E-02 2.6451813000E+00 2.6451813000E+00 2.6451813000E+00 xcart902 9.0931300000E-02 9.0931300000E-02 9.0931300000E-02 2.6451813000E+00 2.6451813000E+00 2.6451813000E+00 xcart911 9.1953000000E-02 9.1953000000E-02 9.1953000000E-02 2.6462030000E+00 2.6462030000E+00 2.6462030000E+00 xcart912 9.1953000000E-02 9.1953000000E-02 9.1953000000E-02 2.6462030000E+00 2.6462030000E+00 2.6462030000E+00 xcart921 9.2974700000E-02 9.2974700000E-02 9.2974700000E-02 2.6472247000E+00 2.6472247000E+00 2.6472247000E+00 xcart922 9.2974700000E-02 9.2974700000E-02 9.2974700000E-02 2.6472247000E+00 2.6472247000E+00 2.6472247000E+00 xcart931 9.3996400000E-02 9.3996400000E-02 9.3996400000E-02 2.6482464000E+00 2.6482464000E+00 2.6482464000E+00 xcart932 9.3996400000E-02 9.3996400000E-02 9.3996400000E-02 2.6482464000E+00 2.6482464000E+00 2.6482464000E+00 xcart941 9.5018100000E-02 9.5018100000E-02 9.5018100000E-02 2.6492681000E+00 2.6492681000E+00 2.6492681000E+00 xcart942 9.5018100000E-02 9.5018100000E-02 9.5018100000E-02 2.6492681000E+00 2.6492681000E+00 2.6492681000E+00 xcart951 9.6039800000E-02 9.6039800000E-02 9.6039800000E-02 2.6502898000E+00 2.6502898000E+00 2.6502898000E+00 xcart952 9.6039800000E-02 9.6039800000E-02 9.6039800000E-02 2.6502898000E+00 2.6502898000E+00 2.6502898000E+00 xcart961 9.7061500000E-02 9.7061500000E-02 9.7061500000E-02 2.6513115000E+00 2.6513115000E+00 2.6513115000E+00 xcart962 9.7061500000E-02 9.7061500000E-02 9.7061500000E-02 2.6513115000E+00 2.6513115000E+00 2.6513115000E+00 xcart971 9.8083200000E-02 9.8083200000E-02 9.8083200000E-02 2.6523332000E+00 2.6523332000E+00 2.6523332000E+00 xcart972 9.8083200000E-02 9.8083200000E-02 9.8083200000E-02 2.6523332000E+00 2.6523332000E+00 2.6523332000E+00 xcart981 9.9104900000E-02 9.9104900000E-02 9.9104900000E-02 2.6533549000E+00 2.6533549000E+00 2.6533549000E+00 xcart982 9.9104900000E-02 9.9104900000E-02 9.9104900000E-02 2.6533549000E+00 2.6533549000E+00 2.6533549000E+00 xcart991 1.0012660000E-01 1.0012660000E-01 1.0012660000E-01 2.6543766000E+00 2.6543766000E+00 2.6543766000E+00 xcart992 1.0012660000E-01 1.0012660000E-01 1.0012660000E-01 2.6543766000E+00 2.6543766000E+00 2.6543766000E+00 xcart1001 1.0114830000E-01 1.0114830000E-01 1.0114830000E-01 2.6553983000E+00 2.6553983000E+00 2.6553983000E+00 xcart1002 1.0114830000E-01 1.0114830000E-01 1.0114830000E-01 2.6553983000E+00 2.6553983000E+00 2.6553983000E+00 xcart1011 1.0217000000E-01 1.0217000000E-01 1.0217000000E-01 2.6564200000E+00 2.6564200000E+00 2.6564200000E+00 xcart1012 1.0217000000E-01 1.0217000000E-01 1.0217000000E-01 2.6564200000E+00 2.6564200000E+00 2.6564200000E+00 xcart1021 1.0319170000E-01 1.0319170000E-01 1.0319170000E-01 2.6574417000E+00 2.6574417000E+00 2.6574417000E+00 xcart1022 1.0319170000E-01 1.0319170000E-01 1.0319170000E-01 2.6574417000E+00 2.6574417000E+00 2.6574417000E+00 xred11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 xred12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 xred21 1.0000000000E-04 1.0000000000E-04 1.0000000000E-04 2.5010000000E-01 2.5010000000E-01 2.5010000000E-01 xred22 1.0000000000E-04 1.0000000000E-04 1.0000000000E-04 2.5010000000E-01 2.5010000000E-01 2.5010000000E-01 xred31 2.0000000000E-04 2.0000000000E-04 2.0000000000E-04 2.5020000000E-01 2.5020000000E-01 2.5020000000E-01 xred32 2.0000000000E-04 2.0000000000E-04 2.0000000000E-04 2.5020000000E-01 2.5020000000E-01 2.5020000000E-01 xred41 3.0000000000E-04 3.0000000000E-04 3.0000000000E-04 2.5030000000E-01 2.5030000000E-01 2.5030000000E-01 xred42 3.0000000000E-04 3.0000000000E-04 3.0000000000E-04 2.5030000000E-01 2.5030000000E-01 2.5030000000E-01 xred51 4.0000000000E-04 4.0000000000E-04 4.0000000000E-04 2.5040000000E-01 2.5040000000E-01 2.5040000000E-01 xred52 4.0000000000E-04 4.0000000000E-04 4.0000000000E-04 2.5040000000E-01 2.5040000000E-01 2.5040000000E-01 xred61 5.0000000000E-04 5.0000000000E-04 5.0000000000E-04 2.5050000000E-01 2.5050000000E-01 2.5050000000E-01 xred62 5.0000000000E-04 5.0000000000E-04 5.0000000000E-04 2.5050000000E-01 2.5050000000E-01 2.5050000000E-01 xred71 6.0000000000E-04 6.0000000000E-04 6.0000000000E-04 2.5060000000E-01 2.5060000000E-01 2.5060000000E-01 xred72 6.0000000000E-04 6.0000000000E-04 6.0000000000E-04 2.5060000000E-01 2.5060000000E-01 2.5060000000E-01 xred81 7.0000000000E-04 7.0000000000E-04 7.0000000000E-04 2.5070000000E-01 2.5070000000E-01 2.5070000000E-01 xred82 7.0000000000E-04 7.0000000000E-04 7.0000000000E-04 2.5070000000E-01 2.5070000000E-01 2.5070000000E-01 xred91 8.0000000000E-04 8.0000000000E-04 8.0000000000E-04 2.5080000000E-01 2.5080000000E-01 2.5080000000E-01 xred92 8.0000000000E-04 8.0000000000E-04 8.0000000000E-04 2.5080000000E-01 2.5080000000E-01 2.5080000000E-01 xred101 9.0000000000E-04 9.0000000000E-04 9.0000000000E-04 2.5090000000E-01 2.5090000000E-01 2.5090000000E-01 xred102 9.0000000000E-04 9.0000000000E-04 9.0000000000E-04 2.5090000000E-01 2.5090000000E-01 2.5090000000E-01 xred111 1.0000000000E-03 1.0000000000E-03 1.0000000000E-03 2.5100000000E-01 2.5100000000E-01 2.5100000000E-01 xred112 1.0000000000E-03 1.0000000000E-03 1.0000000000E-03 2.5100000000E-01 2.5100000000E-01 2.5100000000E-01 xred121 1.1000000000E-03 1.1000000000E-03 1.1000000000E-03 2.5110000000E-01 2.5110000000E-01 2.5110000000E-01 xred122 1.1000000000E-03 1.1000000000E-03 1.1000000000E-03 2.5110000000E-01 2.5110000000E-01 2.5110000000E-01 xred131 1.2000000000E-03 1.2000000000E-03 1.2000000000E-03 2.5120000000E-01 2.5120000000E-01 2.5120000000E-01 xred132 1.2000000000E-03 1.2000000000E-03 1.2000000000E-03 2.5120000000E-01 2.5120000000E-01 2.5120000000E-01 xred141 1.3000000000E-03 1.3000000000E-03 1.3000000000E-03 2.5130000000E-01 2.5130000000E-01 2.5130000000E-01 xred142 1.3000000000E-03 1.3000000000E-03 1.3000000000E-03 2.5130000000E-01 2.5130000000E-01 2.5130000000E-01 xred151 1.4000000000E-03 1.4000000000E-03 1.4000000000E-03 2.5140000000E-01 2.5140000000E-01 2.5140000000E-01 xred152 1.4000000000E-03 1.4000000000E-03 1.4000000000E-03 2.5140000000E-01 2.5140000000E-01 2.5140000000E-01 xred161 1.5000000000E-03 1.5000000000E-03 1.5000000000E-03 2.5150000000E-01 2.5150000000E-01 2.5150000000E-01 xred162 1.5000000000E-03 1.5000000000E-03 1.5000000000E-03 2.5150000000E-01 2.5150000000E-01 2.5150000000E-01 xred171 1.6000000000E-03 1.6000000000E-03 1.6000000000E-03 2.5160000000E-01 2.5160000000E-01 2.5160000000E-01 xred172 1.6000000000E-03 1.6000000000E-03 1.6000000000E-03 2.5160000000E-01 2.5160000000E-01 2.5160000000E-01 xred181 1.7000000000E-03 1.7000000000E-03 1.7000000000E-03 2.5170000000E-01 2.5170000000E-01 2.5170000000E-01 xred182 1.7000000000E-03 1.7000000000E-03 1.7000000000E-03 2.5170000000E-01 2.5170000000E-01 2.5170000000E-01 xred191 1.8000000000E-03 1.8000000000E-03 1.8000000000E-03 2.5180000000E-01 2.5180000000E-01 2.5180000000E-01 xred192 1.8000000000E-03 1.8000000000E-03 1.8000000000E-03 2.5180000000E-01 2.5180000000E-01 2.5180000000E-01 xred201 1.9000000000E-03 1.9000000000E-03 1.9000000000E-03 2.5190000000E-01 2.5190000000E-01 2.5190000000E-01 xred202 1.9000000000E-03 1.9000000000E-03 1.9000000000E-03 2.5190000000E-01 2.5190000000E-01 2.5190000000E-01 xred211 2.0000000000E-03 2.0000000000E-03 2.0000000000E-03 2.5200000000E-01 2.5200000000E-01 2.5200000000E-01 xred212 2.0000000000E-03 2.0000000000E-03 2.0000000000E-03 2.5200000000E-01 2.5200000000E-01 2.5200000000E-01 xred221 2.1000000000E-03 2.1000000000E-03 2.1000000000E-03 2.5210000000E-01 2.5210000000E-01 2.5210000000E-01 xred222 2.1000000000E-03 2.1000000000E-03 2.1000000000E-03 2.5210000000E-01 2.5210000000E-01 2.5210000000E-01 xred231 2.2000000000E-03 2.2000000000E-03 2.2000000000E-03 2.5220000000E-01 2.5220000000E-01 2.5220000000E-01 xred232 2.2000000000E-03 2.2000000000E-03 2.2000000000E-03 2.5220000000E-01 2.5220000000E-01 2.5220000000E-01 xred241 2.3000000000E-03 2.3000000000E-03 2.3000000000E-03 2.5230000000E-01 2.5230000000E-01 2.5230000000E-01 xred242 2.3000000000E-03 2.3000000000E-03 2.3000000000E-03 2.5230000000E-01 2.5230000000E-01 2.5230000000E-01 xred251 2.4000000000E-03 2.4000000000E-03 2.4000000000E-03 2.5240000000E-01 2.5240000000E-01 2.5240000000E-01 xred252 2.4000000000E-03 2.4000000000E-03 2.4000000000E-03 2.5240000000E-01 2.5240000000E-01 2.5240000000E-01 xred261 2.5000000000E-03 2.5000000000E-03 2.5000000000E-03 2.5250000000E-01 2.5250000000E-01 2.5250000000E-01 xred262 2.5000000000E-03 2.5000000000E-03 2.5000000000E-03 2.5250000000E-01 2.5250000000E-01 2.5250000000E-01 xred271 2.6000000000E-03 2.6000000000E-03 2.6000000000E-03 2.5260000000E-01 2.5260000000E-01 2.5260000000E-01 xred272 2.6000000000E-03 2.6000000000E-03 2.6000000000E-03 2.5260000000E-01 2.5260000000E-01 2.5260000000E-01 xred281 2.7000000000E-03 2.7000000000E-03 2.7000000000E-03 2.5270000000E-01 2.5270000000E-01 2.5270000000E-01 xred282 2.7000000000E-03 2.7000000000E-03 2.7000000000E-03 2.5270000000E-01 2.5270000000E-01 2.5270000000E-01 xred291 2.8000000000E-03 2.8000000000E-03 2.8000000000E-03 2.5280000000E-01 2.5280000000E-01 2.5280000000E-01 xred292 2.8000000000E-03 2.8000000000E-03 2.8000000000E-03 2.5280000000E-01 2.5280000000E-01 2.5280000000E-01 xred301 2.9000000000E-03 2.9000000000E-03 2.9000000000E-03 2.5290000000E-01 2.5290000000E-01 2.5290000000E-01 xred302 2.9000000000E-03 2.9000000000E-03 2.9000000000E-03 2.5290000000E-01 2.5290000000E-01 2.5290000000E-01 xred311 3.0000000000E-03 3.0000000000E-03 3.0000000000E-03 2.5300000000E-01 2.5300000000E-01 2.5300000000E-01 xred312 3.0000000000E-03 3.0000000000E-03 3.0000000000E-03 2.5300000000E-01 2.5300000000E-01 2.5300000000E-01 xred321 3.1000000000E-03 3.1000000000E-03 3.1000000000E-03 2.5310000000E-01 2.5310000000E-01 2.5310000000E-01 xred322 3.1000000000E-03 3.1000000000E-03 3.1000000000E-03 2.5310000000E-01 2.5310000000E-01 2.5310000000E-01 xred331 3.2000000000E-03 3.2000000000E-03 3.2000000000E-03 2.5320000000E-01 2.5320000000E-01 2.5320000000E-01 xred332 3.2000000000E-03 3.2000000000E-03 3.2000000000E-03 2.5320000000E-01 2.5320000000E-01 2.5320000000E-01 xred341 3.3000000000E-03 3.3000000000E-03 3.3000000000E-03 2.5330000000E-01 2.5330000000E-01 2.5330000000E-01 xred342 3.3000000000E-03 3.3000000000E-03 3.3000000000E-03 2.5330000000E-01 2.5330000000E-01 2.5330000000E-01 xred351 3.4000000000E-03 3.4000000000E-03 3.4000000000E-03 2.5340000000E-01 2.5340000000E-01 2.5340000000E-01 xred352 3.4000000000E-03 3.4000000000E-03 3.4000000000E-03 2.5340000000E-01 2.5340000000E-01 2.5340000000E-01 xred361 3.5000000000E-03 3.5000000000E-03 3.5000000000E-03 2.5350000000E-01 2.5350000000E-01 2.5350000000E-01 xred362 3.5000000000E-03 3.5000000000E-03 3.5000000000E-03 2.5350000000E-01 2.5350000000E-01 2.5350000000E-01 xred371 3.6000000000E-03 3.6000000000E-03 3.6000000000E-03 2.5360000000E-01 2.5360000000E-01 2.5360000000E-01 xred372 3.6000000000E-03 3.6000000000E-03 3.6000000000E-03 2.5360000000E-01 2.5360000000E-01 2.5360000000E-01 xred381 3.7000000000E-03 3.7000000000E-03 3.7000000000E-03 2.5370000000E-01 2.5370000000E-01 2.5370000000E-01 xred382 3.7000000000E-03 3.7000000000E-03 3.7000000000E-03 2.5370000000E-01 2.5370000000E-01 2.5370000000E-01 xred391 3.8000000000E-03 3.8000000000E-03 3.8000000000E-03 2.5380000000E-01 2.5380000000E-01 2.5380000000E-01 xred392 3.8000000000E-03 3.8000000000E-03 3.8000000000E-03 2.5380000000E-01 2.5380000000E-01 2.5380000000E-01 xred401 3.9000000000E-03 3.9000000000E-03 3.9000000000E-03 2.5390000000E-01 2.5390000000E-01 2.5390000000E-01 xred402 3.9000000000E-03 3.9000000000E-03 3.9000000000E-03 2.5390000000E-01 2.5390000000E-01 2.5390000000E-01 xred411 4.0000000000E-03 4.0000000000E-03 4.0000000000E-03 2.5400000000E-01 2.5400000000E-01 2.5400000000E-01 xred412 4.0000000000E-03 4.0000000000E-03 4.0000000000E-03 2.5400000000E-01 2.5400000000E-01 2.5400000000E-01 xred421 4.1000000000E-03 4.1000000000E-03 4.1000000000E-03 2.5410000000E-01 2.5410000000E-01 2.5410000000E-01 xred422 4.1000000000E-03 4.1000000000E-03 4.1000000000E-03 2.5410000000E-01 2.5410000000E-01 2.5410000000E-01 xred431 4.2000000000E-03 4.2000000000E-03 4.2000000000E-03 2.5420000000E-01 2.5420000000E-01 2.5420000000E-01 xred432 4.2000000000E-03 4.2000000000E-03 4.2000000000E-03 2.5420000000E-01 2.5420000000E-01 2.5420000000E-01 xred441 4.3000000000E-03 4.3000000000E-03 4.3000000000E-03 2.5430000000E-01 2.5430000000E-01 2.5430000000E-01 xred442 4.3000000000E-03 4.3000000000E-03 4.3000000000E-03 2.5430000000E-01 2.5430000000E-01 2.5430000000E-01 xred451 4.4000000000E-03 4.4000000000E-03 4.4000000000E-03 2.5440000000E-01 2.5440000000E-01 2.5440000000E-01 xred452 4.4000000000E-03 4.4000000000E-03 4.4000000000E-03 2.5440000000E-01 2.5440000000E-01 2.5440000000E-01 xred461 4.5000000000E-03 4.5000000000E-03 4.5000000000E-03 2.5450000000E-01 2.5450000000E-01 2.5450000000E-01 xred462 4.5000000000E-03 4.5000000000E-03 4.5000000000E-03 2.5450000000E-01 2.5450000000E-01 2.5450000000E-01 xred471 4.6000000000E-03 4.6000000000E-03 4.6000000000E-03 2.5460000000E-01 2.5460000000E-01 2.5460000000E-01 xred472 4.6000000000E-03 4.6000000000E-03 4.6000000000E-03 2.5460000000E-01 2.5460000000E-01 2.5460000000E-01 xred481 4.7000000000E-03 4.7000000000E-03 4.7000000000E-03 2.5470000000E-01 2.5470000000E-01 2.5470000000E-01 xred482 4.7000000000E-03 4.7000000000E-03 4.7000000000E-03 2.5470000000E-01 2.5470000000E-01 2.5470000000E-01 xred491 4.8000000000E-03 4.8000000000E-03 4.8000000000E-03 2.5480000000E-01 2.5480000000E-01 2.5480000000E-01 xred492 4.8000000000E-03 4.8000000000E-03 4.8000000000E-03 2.5480000000E-01 2.5480000000E-01 2.5480000000E-01 xred501 4.9000000000E-03 4.9000000000E-03 4.9000000000E-03 2.5490000000E-01 2.5490000000E-01 2.5490000000E-01 xred502 4.9000000000E-03 4.9000000000E-03 4.9000000000E-03 2.5490000000E-01 2.5490000000E-01 2.5490000000E-01 xred511 5.0000000000E-03 5.0000000000E-03 5.0000000000E-03 2.5500000000E-01 2.5500000000E-01 2.5500000000E-01 xred512 5.0000000000E-03 5.0000000000E-03 5.0000000000E-03 2.5500000000E-01 2.5500000000E-01 2.5500000000E-01 xred521 5.1000000000E-03 5.1000000000E-03 5.1000000000E-03 2.5510000000E-01 2.5510000000E-01 2.5510000000E-01 xred522 5.1000000000E-03 5.1000000000E-03 5.1000000000E-03 2.5510000000E-01 2.5510000000E-01 2.5510000000E-01 xred531 5.2000000000E-03 5.2000000000E-03 5.2000000000E-03 2.5520000000E-01 2.5520000000E-01 2.5520000000E-01 xred532 5.2000000000E-03 5.2000000000E-03 5.2000000000E-03 2.5520000000E-01 2.5520000000E-01 2.5520000000E-01 xred541 5.3000000000E-03 5.3000000000E-03 5.3000000000E-03 2.5530000000E-01 2.5530000000E-01 2.5530000000E-01 xred542 5.3000000000E-03 5.3000000000E-03 5.3000000000E-03 2.5530000000E-01 2.5530000000E-01 2.5530000000E-01 xred551 5.4000000000E-03 5.4000000000E-03 5.4000000000E-03 2.5540000000E-01 2.5540000000E-01 2.5540000000E-01 xred552 5.4000000000E-03 5.4000000000E-03 5.4000000000E-03 2.5540000000E-01 2.5540000000E-01 2.5540000000E-01 xred561 5.5000000000E-03 5.5000000000E-03 5.5000000000E-03 2.5550000000E-01 2.5550000000E-01 2.5550000000E-01 xred562 5.5000000000E-03 5.5000000000E-03 5.5000000000E-03 2.5550000000E-01 2.5550000000E-01 2.5550000000E-01 xred571 5.6000000000E-03 5.6000000000E-03 5.6000000000E-03 2.5560000000E-01 2.5560000000E-01 2.5560000000E-01 xred572 5.6000000000E-03 5.6000000000E-03 5.6000000000E-03 2.5560000000E-01 2.5560000000E-01 2.5560000000E-01 xred581 5.7000000000E-03 5.7000000000E-03 5.7000000000E-03 2.5570000000E-01 2.5570000000E-01 2.5570000000E-01 xred582 5.7000000000E-03 5.7000000000E-03 5.7000000000E-03 2.5570000000E-01 2.5570000000E-01 2.5570000000E-01 xred591 5.8000000000E-03 5.8000000000E-03 5.8000000000E-03 2.5580000000E-01 2.5580000000E-01 2.5580000000E-01 xred592 5.8000000000E-03 5.8000000000E-03 5.8000000000E-03 2.5580000000E-01 2.5580000000E-01 2.5580000000E-01 xred601 5.9000000000E-03 5.9000000000E-03 5.9000000000E-03 2.5590000000E-01 2.5590000000E-01 2.5590000000E-01 xred602 5.9000000000E-03 5.9000000000E-03 5.9000000000E-03 2.5590000000E-01 2.5590000000E-01 2.5590000000E-01 xred611 6.0000000000E-03 6.0000000000E-03 6.0000000000E-03 2.5600000000E-01 2.5600000000E-01 2.5600000000E-01 xred612 6.0000000000E-03 6.0000000000E-03 6.0000000000E-03 2.5600000000E-01 2.5600000000E-01 2.5600000000E-01 xred621 6.1000000000E-03 6.1000000000E-03 6.1000000000E-03 2.5610000000E-01 2.5610000000E-01 2.5610000000E-01 xred622 6.1000000000E-03 6.1000000000E-03 6.1000000000E-03 2.5610000000E-01 2.5610000000E-01 2.5610000000E-01 xred631 6.2000000000E-03 6.2000000000E-03 6.2000000000E-03 2.5620000000E-01 2.5620000000E-01 2.5620000000E-01 xred632 6.2000000000E-03 6.2000000000E-03 6.2000000000E-03 2.5620000000E-01 2.5620000000E-01 2.5620000000E-01 xred641 6.3000000000E-03 6.3000000000E-03 6.3000000000E-03 2.5630000000E-01 2.5630000000E-01 2.5630000000E-01 xred642 6.3000000000E-03 6.3000000000E-03 6.3000000000E-03 2.5630000000E-01 2.5630000000E-01 2.5630000000E-01 xred651 6.4000000000E-03 6.4000000000E-03 6.4000000000E-03 2.5640000000E-01 2.5640000000E-01 2.5640000000E-01 xred652 6.4000000000E-03 6.4000000000E-03 6.4000000000E-03 2.5640000000E-01 2.5640000000E-01 2.5640000000E-01 xred661 6.5000000000E-03 6.5000000000E-03 6.5000000000E-03 2.5650000000E-01 2.5650000000E-01 2.5650000000E-01 xred662 6.5000000000E-03 6.5000000000E-03 6.5000000000E-03 2.5650000000E-01 2.5650000000E-01 2.5650000000E-01 xred671 6.6000000000E-03 6.6000000000E-03 6.6000000000E-03 2.5660000000E-01 2.5660000000E-01 2.5660000000E-01 xred672 6.6000000000E-03 6.6000000000E-03 6.6000000000E-03 2.5660000000E-01 2.5660000000E-01 2.5660000000E-01 xred681 6.7000000000E-03 6.7000000000E-03 6.7000000000E-03 2.5670000000E-01 2.5670000000E-01 2.5670000000E-01 xred682 6.7000000000E-03 6.7000000000E-03 6.7000000000E-03 2.5670000000E-01 2.5670000000E-01 2.5670000000E-01 xred691 6.8000000000E-03 6.8000000000E-03 6.8000000000E-03 2.5680000000E-01 2.5680000000E-01 2.5680000000E-01 xred692 6.8000000000E-03 6.8000000000E-03 6.8000000000E-03 2.5680000000E-01 2.5680000000E-01 2.5680000000E-01 xred701 6.9000000000E-03 6.9000000000E-03 6.9000000000E-03 2.5690000000E-01 2.5690000000E-01 2.5690000000E-01 xred702 6.9000000000E-03 6.9000000000E-03 6.9000000000E-03 2.5690000000E-01 2.5690000000E-01 2.5690000000E-01 xred711 7.0000000000E-03 7.0000000000E-03 7.0000000000E-03 2.5700000000E-01 2.5700000000E-01 2.5700000000E-01 xred712 7.0000000000E-03 7.0000000000E-03 7.0000000000E-03 2.5700000000E-01 2.5700000000E-01 2.5700000000E-01 xred721 7.1000000000E-03 7.1000000000E-03 7.1000000000E-03 2.5710000000E-01 2.5710000000E-01 2.5710000000E-01 xred722 7.1000000000E-03 7.1000000000E-03 7.1000000000E-03 2.5710000000E-01 2.5710000000E-01 2.5710000000E-01 xred731 7.2000000000E-03 7.2000000000E-03 7.2000000000E-03 2.5720000000E-01 2.5720000000E-01 2.5720000000E-01 xred732 7.2000000000E-03 7.2000000000E-03 7.2000000000E-03 2.5720000000E-01 2.5720000000E-01 2.5720000000E-01 xred741 7.3000000000E-03 7.3000000000E-03 7.3000000000E-03 2.5730000000E-01 2.5730000000E-01 2.5730000000E-01 xred742 7.3000000000E-03 7.3000000000E-03 7.3000000000E-03 2.5730000000E-01 2.5730000000E-01 2.5730000000E-01 xred751 7.4000000000E-03 7.4000000000E-03 7.4000000000E-03 2.5740000000E-01 2.5740000000E-01 2.5740000000E-01 xred752 7.4000000000E-03 7.4000000000E-03 7.4000000000E-03 2.5740000000E-01 2.5740000000E-01 2.5740000000E-01 xred761 7.5000000000E-03 7.5000000000E-03 7.5000000000E-03 2.5750000000E-01 2.5750000000E-01 2.5750000000E-01 xred762 7.5000000000E-03 7.5000000000E-03 7.5000000000E-03 2.5750000000E-01 2.5750000000E-01 2.5750000000E-01 xred771 7.6000000000E-03 7.6000000000E-03 7.6000000000E-03 2.5760000000E-01 2.5760000000E-01 2.5760000000E-01 xred772 7.6000000000E-03 7.6000000000E-03 7.6000000000E-03 2.5760000000E-01 2.5760000000E-01 2.5760000000E-01 xred781 7.7000000000E-03 7.7000000000E-03 7.7000000000E-03 2.5770000000E-01 2.5770000000E-01 2.5770000000E-01 xred782 7.7000000000E-03 7.7000000000E-03 7.7000000000E-03 2.5770000000E-01 2.5770000000E-01 2.5770000000E-01 xred791 7.8000000000E-03 7.8000000000E-03 7.8000000000E-03 2.5780000000E-01 2.5780000000E-01 2.5780000000E-01 xred792 7.8000000000E-03 7.8000000000E-03 7.8000000000E-03 2.5780000000E-01 2.5780000000E-01 2.5780000000E-01 xred801 7.9000000000E-03 7.9000000000E-03 7.9000000000E-03 2.5790000000E-01 2.5790000000E-01 2.5790000000E-01 xred802 7.9000000000E-03 7.9000000000E-03 7.9000000000E-03 2.5790000000E-01 2.5790000000E-01 2.5790000000E-01 xred811 8.0000000000E-03 8.0000000000E-03 8.0000000000E-03 2.5800000000E-01 2.5800000000E-01 2.5800000000E-01 xred812 8.0000000000E-03 8.0000000000E-03 8.0000000000E-03 2.5800000000E-01 2.5800000000E-01 2.5800000000E-01 xred821 8.1000000000E-03 8.1000000000E-03 8.1000000000E-03 2.5810000000E-01 2.5810000000E-01 2.5810000000E-01 xred822 8.1000000000E-03 8.1000000000E-03 8.1000000000E-03 2.5810000000E-01 2.5810000000E-01 2.5810000000E-01 xred831 8.2000000000E-03 8.2000000000E-03 8.2000000000E-03 2.5820000000E-01 2.5820000000E-01 2.5820000000E-01 xred832 8.2000000000E-03 8.2000000000E-03 8.2000000000E-03 2.5820000000E-01 2.5820000000E-01 2.5820000000E-01 xred841 8.3000000000E-03 8.3000000000E-03 8.3000000000E-03 2.5830000000E-01 2.5830000000E-01 2.5830000000E-01 xred842 8.3000000000E-03 8.3000000000E-03 8.3000000000E-03 2.5830000000E-01 2.5830000000E-01 2.5830000000E-01 xred851 8.4000000000E-03 8.4000000000E-03 8.4000000000E-03 2.5840000000E-01 2.5840000000E-01 2.5840000000E-01 xred852 8.4000000000E-03 8.4000000000E-03 8.4000000000E-03 2.5840000000E-01 2.5840000000E-01 2.5840000000E-01 xred861 8.5000000000E-03 8.5000000000E-03 8.5000000000E-03 2.5850000000E-01 2.5850000000E-01 2.5850000000E-01 xred862 8.5000000000E-03 8.5000000000E-03 8.5000000000E-03 2.5850000000E-01 2.5850000000E-01 2.5850000000E-01 xred871 8.6000000000E-03 8.6000000000E-03 8.6000000000E-03 2.5860000000E-01 2.5860000000E-01 2.5860000000E-01 xred872 8.6000000000E-03 8.6000000000E-03 8.6000000000E-03 2.5860000000E-01 2.5860000000E-01 2.5860000000E-01 xred881 8.7000000000E-03 8.7000000000E-03 8.7000000000E-03 2.5870000000E-01 2.5870000000E-01 2.5870000000E-01 xred882 8.7000000000E-03 8.7000000000E-03 8.7000000000E-03 2.5870000000E-01 2.5870000000E-01 2.5870000000E-01 xred891 8.8000000000E-03 8.8000000000E-03 8.8000000000E-03 2.5880000000E-01 2.5880000000E-01 2.5880000000E-01 xred892 8.8000000000E-03 8.8000000000E-03 8.8000000000E-03 2.5880000000E-01 2.5880000000E-01 2.5880000000E-01 xred901 8.9000000000E-03 8.9000000000E-03 8.9000000000E-03 2.5890000000E-01 2.5890000000E-01 2.5890000000E-01 xred902 8.9000000000E-03 8.9000000000E-03 8.9000000000E-03 2.5890000000E-01 2.5890000000E-01 2.5890000000E-01 xred911 9.0000000000E-03 9.0000000000E-03 9.0000000000E-03 2.5900000000E-01 2.5900000000E-01 2.5900000000E-01 xred912 9.0000000000E-03 9.0000000000E-03 9.0000000000E-03 2.5900000000E-01 2.5900000000E-01 2.5900000000E-01 xred921 9.1000000000E-03 9.1000000000E-03 9.1000000000E-03 2.5910000000E-01 2.5910000000E-01 2.5910000000E-01 xred922 9.1000000000E-03 9.1000000000E-03 9.1000000000E-03 2.5910000000E-01 2.5910000000E-01 2.5910000000E-01 xred931 9.2000000000E-03 9.2000000000E-03 9.2000000000E-03 2.5920000000E-01 2.5920000000E-01 2.5920000000E-01 xred932 9.2000000000E-03 9.2000000000E-03 9.2000000000E-03 2.5920000000E-01 2.5920000000E-01 2.5920000000E-01 xred941 9.3000000000E-03 9.3000000000E-03 9.3000000000E-03 2.5930000000E-01 2.5930000000E-01 2.5930000000E-01 xred942 9.3000000000E-03 9.3000000000E-03 9.3000000000E-03 2.5930000000E-01 2.5930000000E-01 2.5930000000E-01 xred951 9.4000000000E-03 9.4000000000E-03 9.4000000000E-03 2.5940000000E-01 2.5940000000E-01 2.5940000000E-01 xred952 9.4000000000E-03 9.4000000000E-03 9.4000000000E-03 2.5940000000E-01 2.5940000000E-01 2.5940000000E-01 xred961 9.5000000000E-03 9.5000000000E-03 9.5000000000E-03 2.5950000000E-01 2.5950000000E-01 2.5950000000E-01 xred962 9.5000000000E-03 9.5000000000E-03 9.5000000000E-03 2.5950000000E-01 2.5950000000E-01 2.5950000000E-01 xred971 9.6000000000E-03 9.6000000000E-03 9.6000000000E-03 2.5960000000E-01 2.5960000000E-01 2.5960000000E-01 xred972 9.6000000000E-03 9.6000000000E-03 9.6000000000E-03 2.5960000000E-01 2.5960000000E-01 2.5960000000E-01 xred981 9.7000000000E-03 9.7000000000E-03 9.7000000000E-03 2.5970000000E-01 2.5970000000E-01 2.5970000000E-01 xred982 9.7000000000E-03 9.7000000000E-03 9.7000000000E-03 2.5970000000E-01 2.5970000000E-01 2.5970000000E-01 xred991 9.8000000000E-03 9.8000000000E-03 9.8000000000E-03 2.5980000000E-01 2.5980000000E-01 2.5980000000E-01 xred992 9.8000000000E-03 9.8000000000E-03 9.8000000000E-03 2.5980000000E-01 2.5980000000E-01 2.5980000000E-01 xred1001 9.9000000000E-03 9.9000000000E-03 9.9000000000E-03 2.5990000000E-01 2.5990000000E-01 2.5990000000E-01 xred1002 9.9000000000E-03 9.9000000000E-03 9.9000000000E-03 2.5990000000E-01 2.5990000000E-01 2.5990000000E-01 xred1011 1.0000000000E-02 1.0000000000E-02 1.0000000000E-02 2.6000000000E-01 2.6000000000E-01 2.6000000000E-01 xred1012 1.0000000000E-02 1.0000000000E-02 1.0000000000E-02 2.6000000000E-01 2.6000000000E-01 2.6000000000E-01 xred1021 1.0100000000E-02 1.0100000000E-02 1.0100000000E-02 2.6010000000E-01 2.6010000000E-01 2.6010000000E-01 xred1022 1.0100000000E-02 1.0100000000E-02 1.0100000000E-02 2.6010000000E-01 2.6010000000E-01 2.6010000000E-01 znucl 14.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 11. chkinp: Checking input parameters for consistency, jdtset= 12. chkinp: Checking input parameters for consistency, jdtset= 21. chkinp: Checking input parameters for consistency, jdtset= 22. chkinp: Checking input parameters for consistency, jdtset= 31. chkinp: Checking input parameters for consistency, jdtset= 32. chkinp: Checking input parameters for consistency, jdtset= 41. chkinp: Checking input parameters for consistency, jdtset= 42. chkinp: Checking input parameters for consistency, jdtset= 51. chkinp: Checking input parameters for consistency, jdtset= 52. chkinp: Checking input parameters for consistency, jdtset= 61. chkinp: Checking input parameters for consistency, jdtset= 62. chkinp: Checking input parameters for consistency, jdtset= 71. chkinp: Checking input parameters for consistency, jdtset= 72. chkinp: Checking input parameters for consistency, jdtset= 81. chkinp: Checking input parameters for consistency, jdtset= 82. chkinp: Checking input parameters for consistency, jdtset= 91. chkinp: Checking input parameters for consistency, jdtset= 92. chkinp: Checking input parameters for consistency, jdtset= 101. chkinp: Checking input parameters for consistency, jdtset= 102. chkinp: Checking input parameters for consistency, jdtset= 111. chkinp: Checking input parameters for consistency, jdtset= 112. chkinp: Checking input parameters for consistency, jdtset= 121. chkinp: Checking input parameters for consistency, jdtset= 122. chkinp: Checking input parameters for consistency, jdtset= 131. chkinp: Checking input parameters for consistency, jdtset= 132. chkinp: Checking input parameters for consistency, jdtset= 141. chkinp: Checking input parameters for consistency, jdtset= 142. chkinp: Checking input parameters for consistency, jdtset= 151. chkinp: Checking input parameters for consistency, jdtset= 152. chkinp: Checking input parameters for consistency, jdtset= 161. chkinp: Checking input parameters for consistency, jdtset= 162. chkinp: Checking input parameters for consistency, jdtset= 171. chkinp: Checking input parameters for consistency, jdtset= 172. chkinp: Checking input parameters for consistency, jdtset= 181. chkinp: Checking input parameters for consistency, jdtset= 182. chkinp: Checking input parameters for consistency, jdtset= 191. chkinp: Checking input parameters for consistency, jdtset= 192. chkinp: Checking input parameters for consistency, jdtset= 201. chkinp: Checking input parameters for consistency, jdtset= 202. chkinp: Checking input parameters for consistency, jdtset= 211. chkinp: Checking input parameters for consistency, jdtset= 212. chkinp: Checking input parameters for consistency, jdtset= 221. chkinp: Checking input parameters for consistency, jdtset= 222. chkinp: Checking input parameters for consistency, jdtset= 231. chkinp: Checking input parameters for consistency, jdtset= 232. chkinp: Checking input parameters for consistency, jdtset= 241. chkinp: Checking input parameters for consistency, jdtset= 242. chkinp: Checking input parameters for consistency, jdtset= 251. chkinp: Checking input parameters for consistency, jdtset= 252. chkinp: Checking input parameters for consistency, jdtset= 261. chkinp: Checking input parameters for consistency, jdtset= 262. chkinp: Checking input parameters for consistency, jdtset= 271. chkinp: Checking input parameters for consistency, jdtset= 272. chkinp: Checking input parameters for consistency, jdtset= 281. chkinp: Checking input parameters for consistency, jdtset= 282. chkinp: Checking input parameters for consistency, jdtset= 291. chkinp: Checking input parameters for consistency, jdtset= 292. chkinp: Checking input parameters for consistency, jdtset= 301. chkinp: Checking input parameters for consistency, jdtset= 302. chkinp: Checking input parameters for consistency, jdtset= 311. chkinp: Checking input parameters for consistency, jdtset= 312. chkinp: Checking input parameters for consistency, jdtset= 321. chkinp: Checking input parameters for consistency, jdtset= 322. chkinp: Checking input parameters for consistency, jdtset= 331. chkinp: Checking input parameters for consistency, jdtset= 332. chkinp: Checking input parameters for consistency, jdtset= 341. chkinp: Checking input parameters for consistency, jdtset= 342. chkinp: Checking input parameters for consistency, jdtset= 351. chkinp: Checking input parameters for consistency, jdtset= 352. chkinp: Checking input parameters for consistency, jdtset= 361. chkinp: Checking input parameters for consistency, jdtset= 362. chkinp: Checking input parameters for consistency, jdtset= 371. chkinp: Checking input parameters for consistency, jdtset= 372. chkinp: Checking input parameters for consistency, jdtset= 381. chkinp: Checking input parameters for consistency, jdtset= 382. chkinp: Checking input parameters for consistency, jdtset= 391. chkinp: Checking input parameters for consistency, jdtset= 392. chkinp: Checking input parameters for consistency, jdtset= 401. chkinp: Checking input parameters for consistency, jdtset= 402. chkinp: Checking input parameters for consistency, jdtset= 411. chkinp: Checking input parameters for consistency, jdtset= 412. chkinp: Checking input parameters for consistency, jdtset= 421. chkinp: Checking input parameters for consistency, jdtset= 422. chkinp: Checking input parameters for consistency, jdtset= 431. chkinp: Checking input parameters for consistency, jdtset= 432. chkinp: Checking input parameters for consistency, jdtset= 441. chkinp: Checking input parameters for consistency, jdtset= 442. chkinp: Checking input parameters for consistency, jdtset= 451. chkinp: Checking input parameters for consistency, jdtset= 452. chkinp: Checking input parameters for consistency, jdtset= 461. chkinp: Checking input parameters for consistency, jdtset= 462. chkinp: Checking input parameters for consistency, jdtset= 471. chkinp: Checking input parameters for consistency, jdtset= 472. chkinp: Checking input parameters for consistency, jdtset= 481. chkinp: Checking input parameters for consistency, jdtset= 482. chkinp: Checking input parameters for consistency, jdtset= 491. chkinp: Checking input parameters for consistency, jdtset= 492. chkinp: Checking input parameters for consistency, jdtset= 501. chkinp: Checking input parameters for consistency, jdtset= 502. chkinp: Checking input parameters for consistency, jdtset= 511. chkinp: Checking input parameters for consistency, jdtset= 512. chkinp: Checking input parameters for consistency, jdtset= 521. chkinp: Checking input parameters for consistency, jdtset= 522. chkinp: Checking input parameters for consistency, jdtset= 531. chkinp: Checking input parameters for consistency, jdtset= 532. chkinp: Checking input parameters for consistency, jdtset= 541. chkinp: Checking input parameters for consistency, jdtset= 542. chkinp: Checking input parameters for consistency, jdtset= 551. chkinp: Checking input parameters for consistency, jdtset= 552. chkinp: Checking input parameters for consistency, jdtset= 561. chkinp: Checking input parameters for consistency, jdtset= 562. chkinp: Checking input parameters for consistency, jdtset= 571. chkinp: Checking input parameters for consistency, jdtset= 572. chkinp: Checking input parameters for consistency, jdtset= 581. chkinp: Checking input parameters for consistency, jdtset= 582. chkinp: Checking input parameters for consistency, jdtset= 591. chkinp: Checking input parameters for consistency, jdtset= 592. chkinp: Checking input parameters for consistency, jdtset= 601. chkinp: Checking input parameters for consistency, jdtset= 602. chkinp: Checking input parameters for consistency, jdtset= 611. chkinp: Checking input parameters for consistency, jdtset= 612. chkinp: Checking input parameters for consistency, jdtset= 621. chkinp: Checking input parameters for consistency, jdtset= 622. chkinp: Checking input parameters for consistency, jdtset= 631. chkinp: Checking input parameters for consistency, jdtset= 632. chkinp: Checking input parameters for consistency, jdtset= 641. chkinp: Checking input parameters for consistency, jdtset= 642. chkinp: Checking input parameters for consistency, jdtset= 651. chkinp: Checking input parameters for consistency, jdtset= 652. chkinp: Checking input parameters for consistency, jdtset= 661. chkinp: Checking input parameters for consistency, jdtset= 662. chkinp: Checking input parameters for consistency, jdtset= 671. chkinp: Checking input parameters for consistency, jdtset= 672. chkinp: Checking input parameters for consistency, jdtset= 681. chkinp: Checking input parameters for consistency, jdtset= 682. chkinp: Checking input parameters for consistency, jdtset= 691. chkinp: Checking input parameters for consistency, jdtset= 692. chkinp: Checking input parameters for consistency, jdtset= 701. chkinp: Checking input parameters for consistency, jdtset= 702. chkinp: Checking input parameters for consistency, jdtset= 711. chkinp: Checking input parameters for consistency, jdtset= 712. chkinp: Checking input parameters for consistency, jdtset= 721. chkinp: Checking input parameters for consistency, jdtset= 722. chkinp: Checking input parameters for consistency, jdtset= 731. chkinp: Checking input parameters for consistency, jdtset= 732. chkinp: Checking input parameters for consistency, jdtset= 741. chkinp: Checking input parameters for consistency, jdtset= 742. chkinp: Checking input parameters for consistency, jdtset= 751. chkinp: Checking input parameters for consistency, jdtset= 752. chkinp: Checking input parameters for consistency, jdtset= 761. chkinp: Checking input parameters for consistency, jdtset= 762. chkinp: Checking input parameters for consistency, jdtset= 771. chkinp: Checking input parameters for consistency, jdtset= 772. chkinp: Checking input parameters for consistency, jdtset= 781. chkinp: Checking input parameters for consistency, jdtset= 782. chkinp: Checking input parameters for consistency, jdtset= 791. chkinp: Checking input parameters for consistency, jdtset= 792. chkinp: Checking input parameters for consistency, jdtset= 801. chkinp: Checking input parameters for consistency, jdtset= 802. chkinp: Checking input parameters for consistency, jdtset= 811. chkinp: Checking input parameters for consistency, jdtset= 812. chkinp: Checking input parameters for consistency, jdtset= 821. chkinp: Checking input parameters for consistency, jdtset= 822. chkinp: Checking input parameters for consistency, jdtset= 831. chkinp: Checking input parameters for consistency, jdtset= 832. chkinp: Checking input parameters for consistency, jdtset= 841. chkinp: Checking input parameters for consistency, jdtset= 842. chkinp: Checking input parameters for consistency, jdtset= 851. chkinp: Checking input parameters for consistency, jdtset= 852. chkinp: Checking input parameters for consistency, jdtset= 861. chkinp: Checking input parameters for consistency, jdtset= 862. chkinp: Checking input parameters for consistency, jdtset= 871. chkinp: Checking input parameters for consistency, jdtset= 872. chkinp: Checking input parameters for consistency, jdtset= 881. chkinp: Checking input parameters for consistency, jdtset= 882. chkinp: Checking input parameters for consistency, jdtset= 891. chkinp: Checking input parameters for consistency, jdtset= 892. chkinp: Checking input parameters for consistency, jdtset= 901. chkinp: Checking input parameters for consistency, jdtset= 902. chkinp: Checking input parameters for consistency, jdtset= 911. chkinp: Checking input parameters for consistency, jdtset= 912. chkinp: Checking input parameters for consistency, jdtset= 921. chkinp: Checking input parameters for consistency, jdtset= 922. chkinp: Checking input parameters for consistency, jdtset= 931. chkinp: Checking input parameters for consistency, jdtset= 932. chkinp: Checking input parameters for consistency, jdtset= 941. chkinp: Checking input parameters for consistency, jdtset= 942. chkinp: Checking input parameters for consistency, jdtset= 951. chkinp: Checking input parameters for consistency, jdtset= 952. chkinp: Checking input parameters for consistency, jdtset= 961. chkinp: Checking input parameters for consistency, jdtset= 962. chkinp: Checking input parameters for consistency, jdtset= 971. chkinp: Checking input parameters for consistency, jdtset= 972. chkinp: Checking input parameters for consistency, jdtset= 981. chkinp: Checking input parameters for consistency, jdtset= 982. chkinp: Checking input parameters for consistency, jdtset= 991. chkinp: Checking input parameters for consistency, jdtset= 992. chkinp: Checking input parameters for consistency, jdtset=1001. chkinp: Checking input parameters for consistency, jdtset=1002. chkinp: Checking input parameters for consistency, jdtset=1011. chkinp: Checking input parameters for consistency, jdtset=1012. chkinp: Checking input parameters for consistency, jdtset=1021. chkinp: Checking input parameters for consistency, jdtset=1022. ================================================================================ == DATASET 11 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 11, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc - Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994 - 14.00000 4.00000 940714 znucl, zion, pspdat 1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg pspatm : epsatm= 1.43386982 --- l ekb(1:nproj) --> 0 3.287949 1 1.849886 pspatm: atomic psp has been read and splines computed 2.29419171E+01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 11, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7411818062869 -8.741E+00 2.309E-03 3.556E+00 ETOT 2 -8.7483823246812 -7.201E-03 2.033E-08 1.254E-01 ETOT 3 -8.7485197602304 -1.374E-04 3.320E-06 2.059E-03 ETOT 4 -8.7485210204324 -1.260E-06 3.952E-08 4.987E-06 ETOT 5 -8.7485210251198 -4.687E-09 1.610E-10 1.330E-08 ETOT 6 -8.7485210251381 -1.828E-11 6.106E-13 4.945E-11 At SCF step 6, etot is converged : for the second time, diff in etot= 1.828E-11 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46386631E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46386631E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46386631E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 11, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -1.828E-11, res2: 4.945E-11, residm: 6.106E-13, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81413874E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46386631E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46386631E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46386631E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.80997570 2 2.00000 1.75564280 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 23.224E-14; max= 61.062E-14 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.35165088504101 1.35165088504101 1.35165088504101 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS11_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 11, } comment : Components of total free energy in Hartree kinetic : 3.18176378927000E+00 hartree : 5.97095431473170E-01 xc : -3.56480325654062E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858879443097E+00 non_local_psp : 1.93578760339379E+00 total_energy : -8.74852102513811E+00 total_energy_eV : -2.38059363822314E+02 band_energy : 4.07196062083299E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46386631E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46386631E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46386631E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31331459E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31331459E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31331459E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 12 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 12, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getden/=0, take file _DEN from output of DATASET 11. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- ================================================================================ prteigrs : about to open file t34o_DS12_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 1.16E-13 6.00E-14 1.07E-13 3.15E-13 2.13E-13 6.27E-13 5.05E-13 3.64E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 3.87E-13 1.60E-13 1.55E-13 1.10E-13 4.00E-13 4.21E-13 3.39E-13 8.81E-07 -1.8246E-01 8.2594E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 7.84E-13 3.54E-13 4.41E-13 4.34E-13 4.05E-13 6.64E-13 1.74E-13 3.02E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 12, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.844E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81413874E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.80997570 2 2.00000 1.75564280 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 34.184E-14; max= 78.443E-14 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.35165088504101 1.35165088504101 1.35165088504101 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS12_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40755 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00816 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 21 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 21, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 11. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS11_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 21, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210251384 -8.749E+00 1.740E-13 2.413E-11 ETOT 2 -8.7485210251385 -8.171E-14 7.712E-20 7.317E-13 ETOT 3 -8.7485210251385 -7.105E-15 1.662E-17 1.643E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 7.105E-15 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46381134E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46381134E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46381134E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 21, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -7.105E-15, res2: 1.643E-14, residm: 1.662E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46381134E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46381134E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46381134E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 1.0000E-04, 1.0000E-04, 1.0000E-04, Si] - [ 2.5010E-01, 2.5010E-01, 2.5010E-01, Si] cartesian_forces: # hartree/bohr - [ -1.05418233E-27, 5.27091166E-28, 2.10836467E-28, ] - [ 1.05418233E-27, -5.27091166E-28, -2.10836467E-28, ] force_length_stats: {min: 1.19732097E-27, max: 1.19732097E-27, mean: 1.19732097E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.80997500 2 2.00000 1.75564215 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 67.229E-19; max= 16.616E-18 reduced coordinates (array xred) for 2 atoms 0.000100000000 0.000100000000 0.000100000000 0.250100000000 0.250100000000 0.250100000000 rms dE/dt= 4.6948E-27; max dE/dt= 5.3853E-27; dE/dt below (all hartree) 1 -0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00054066035402 0.00054066035402 0.00054066035402 2 1.35219154539502 1.35219154539502 1.35219154539502 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 6.9127358E-28 1.0541823E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 3.5546714E-26 5.4208231E-26 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS21_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 21, } comment : Components of total free energy in Hartree kinetic : 3.18176364349468E+00 hartree : 5.97095313522668E-01 xc : -3.56480320056063E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847335637E+00 non_local_psp : 1.93578749006462E+00 total_energy : -8.74852102513850E+00 total_energy_eV : -2.38059363822325E+02 band_energy : 4.07197781383852E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46381134E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46381134E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46381134E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329842E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329842E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329842E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 22 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 22, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 12. mkfilename : getden/=0, take file _DEN from output of DATASET 21. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS12_WFK ================================================================================ prteigrs : about to open file t34o_DS22_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.33E-13 6.67E-13 5.41E-13 3.10E-13 2.30E-13 4.79E-14 7.82E-13 8.32E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.63E-13 1.53E-13 9.07E-14 2.55E-13 2.91E-13 4.75E-13 2.58E-13 5.25E-09 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.46E-13 3.57E-13 2.21E-13 3.20E-13 2.61E-13 3.33E-13 1.72E-13 3.97E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 22, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.332E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 1.0000E-04, 1.0000E-04, 1.0000E-04, Si] - [ 2.5010E-01, 2.5010E-01, 2.5010E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.80997500 2 2.00000 1.75564215 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 32.190E-14; max= 73.316E-14 reduced coordinates (array xred) for 2 atoms 0.000100000000 0.000100000000 0.000100000000 0.250100000000 0.250100000000 0.250100000000 cartesian coordinates (angstrom) at end: 1 0.00054066035402 0.00054066035402 0.00054066035402 2 1.35219154539502 1.35219154539502 1.35219154539502 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS22_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 31 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 31, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 21. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS21_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 31, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210251381 -8.749E+00 1.739E-13 3.412E-11 ETOT 2 -8.7485210251382 -1.084E-13 1.075E-19 9.754E-13 ETOT 3 -8.7485210251382 -1.421E-14 2.492E-17 2.122E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.421E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46381150E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46381150E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46381150E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 31, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -1.421E-14, res2: 2.122E-14, residm: 2.492E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46381150E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46381150E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46381150E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 2.0000E-04, 2.0000E-04, 2.0000E-04, Si] - [ 2.5020E-01, 2.5020E-01, 2.5020E-01, Si] cartesian_forces: # hartree/bohr - [ -1.68669173E-27, 2.31920113E-27, 2.10836467E-28, ] - [ 1.68669173E-27, -2.31920113E-27, -2.10836467E-28, ] force_length_stats: {min: 2.87542604E-27, max: 2.87542604E-27, mean: 2.87542604E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.80997320 2 2.00000 1.75564050 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.054E-18; max= 24.918E-18 reduced coordinates (array xred) for 2 atoms 0.000200000000 0.000200000000 0.000200000000 0.250200000000 0.250200000000 0.250200000000 rms dE/dt= 9.3896E-27; max dE/dt= 1.2925E-26; dE/dt below (all hartree) 1 -0.000000000000 0.000000000000 -0.000000000000 2 0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00108132070803 0.00108132070803 0.00108132070803 2 1.35273220574904 1.35273220574904 1.35273220574904 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.6601280E-27 2.3192011E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 8.5367207E-26 1.1925811E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS31_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 31, } comment : Components of total free energy in Hartree kinetic : 3.18176364388502E+00 hartree : 5.97095313880180E-01 xc : -3.56480320072007E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847403698E+00 non_local_psp : 1.93578749015715E+00 total_energy : -8.74852102513817E+00 total_energy_eV : -2.38059363822316E+02 band_energy : 4.07197782177532E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46381150E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46381150E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46381150E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329846E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329846E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329846E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 32 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 32, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 22. mkfilename : getden/=0, take file _DEN from output of DATASET 31. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS22_WFK ================================================================================ prteigrs : about to open file t34o_DS32_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.74E-13 6.70E-13 5.17E-13 1.68E-13 2.32E-13 5.82E-14 7.81E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.75E-13 1.55E-13 1.33E-13 3.81E-13 2.95E-13 5.45E-13 2.44E-13 3.96E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 1.68E-13 1.63E-13 4.70E-13 3.21E-13 1.41E-13 2.59E-13 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 32, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.742E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 2.0000E-04, 2.0000E-04, 2.0000E-04, Si] - [ 2.5020E-01, 2.5020E-01, 2.5020E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.80997320 2 2.00000 1.75564050 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.725E-14; max= 77.418E-14 reduced coordinates (array xred) for 2 atoms 0.000200000000 0.000200000000 0.000200000000 0.250200000000 0.250200000000 0.250200000000 cartesian coordinates (angstrom) at end: 1 0.00108132070803 0.00108132070803 0.00108132070803 2 1.35273220574904 1.35273220574904 1.35273220574904 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS32_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 41 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 41, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 31. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS31_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 41, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210251379 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210251380 -6.573E-14 1.074E-19 9.751E-13 ETOT 3 -8.7485210251380 -3.553E-15 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 3.553E-15 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46381155E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46381155E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46381155E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 41, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -3.553E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46381155E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46381155E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46381155E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 3.0000E-04, 3.0000E-04, 3.0000E-04, Si] - [ 2.5030E-01, 2.5030E-01, 2.5030E-01, Si] cartesian_forces: # hartree/bohr - [ -3.16254700E-28, -7.37927633E-28, 1.58127350E-27, ] - [ 3.16254700E-28, 7.37927633E-28, -1.58127350E-27, ] force_length_stats: {min: 1.77340918E-27, max: 1.77340918E-27, mean: 1.77340918E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.80997020 2 2.00000 1.75563774 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.908E-18 reduced coordinates (array xred) for 2 atoms 0.000300000000 0.000300000000 0.000300000000 0.250300000000 0.250300000000 0.250300000000 rms dE/dt= 6.8684E-27; max dE/dt= 1.0771E-26; dE/dt below (all hartree) 1 -0.000000000000 -0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00162198106205 0.00162198106205 0.00162198106205 2 1.35327286610306 1.35327286610306 1.35327286610306 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 1.0238783E-27 1.5812735E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 5.2649933E-26 8.1312346E-26 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS41_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 41, } comment : Components of total free energy in Hartree kinetic : 3.18176364388685E+00 hartree : 5.97095313877200E-01 xc : -3.56480320071921E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847404659E+00 non_local_psp : 1.93578749016722E+00 total_energy : -8.74852102513800E+00 total_energy_eV : -2.38059363822311E+02 band_energy : 4.07197782181957E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46381155E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46381155E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46381155E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329848E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329848E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329848E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 42 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 42, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 32. mkfilename : getden/=0, take file _DEN from output of DATASET 41. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS32_WFK ================================================================================ prteigrs : about to open file t34o_DS42_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.11E-13 1.44E-13 2.32E-13 7.45E-14 7.62E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 8.62E-14 3.88E-13 2.95E-13 3.56E-13 2.33E-13 3.29E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 1.21E-13 1.22E-13 5.51E-13 1.41E-13 9.60E-13 3.04E-13 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 42, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.595E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 3.0000E-04, 3.0000E-04, 3.0000E-04, Si] - [ 2.5030E-01, 2.5030E-01, 2.5030E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.80997020 2 2.00000 1.75563774 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 33.889E-14; max= 95.950E-14 reduced coordinates (array xred) for 2 atoms 0.000300000000 0.000300000000 0.000300000000 0.250300000000 0.250300000000 0.250300000000 cartesian coordinates (angstrom) at end: 1 0.00162198106205 0.00162198106205 0.00162198106205 2 1.35327286610306 1.35327286610306 1.35327286610306 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS42_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 51 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 51, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 41. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS41_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 51, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210251377 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210251378 -9.059E-14 1.074E-19 9.751E-13 ETOT 3 -8.7485210251378 -1.954E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.954E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46381155E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46381155E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46381155E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 51, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -1.954E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46381155E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46381155E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46381155E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 4.0000E-04, 4.0000E-04, 4.0000E-04, Si] - [ 2.5040E-01, 2.5040E-01, 2.5040E-01, Si] cartesian_forces: # hartree/bohr - [ -1.97659187E-28, 1.38361431E-27, -1.85799636E-27, ] - [ 1.97659187E-28, -1.38361431E-27, 1.85799636E-27, ] force_length_stats: {min: 2.32499639E-27, max: 2.32499639E-27, mean: 2.32499639E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.80996600 2 2.00000 1.75563389 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.050E-18; max= 24.908E-18 reduced coordinates (array xred) for 2 atoms 0.000400000000 0.000400000000 0.000400000000 0.250400000000 0.250400000000 0.250400000000 rms dE/dt= 8.1916E-27; max dE/dt= 1.2386E-26; dE/dt below (all hartree) 1 -0.000000000000 0.000000000000 -0.000000000000 2 -0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00216264141607 0.00216264141607 0.00216264141607 2 1.35381352645707 1.35381352645707 1.35381352645707 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.3423373E-27 1.8579964E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 6.9025753E-26 9.5542006E-26 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS51_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 51, } comment : Components of total free energy in Hartree kinetic : 3.18176364389267E+00 hartree : 5.97095313877479E-01 xc : -3.56480320071994E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847406799E+00 non_local_psp : 1.93578749018345E+00 total_energy : -8.74852102513782E+00 total_energy_eV : -2.38059363822306E+02 band_energy : 4.07197782180620E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46381155E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46381155E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46381155E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329848E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329848E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329848E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 52 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 52, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 42. mkfilename : getden/=0, take file _DEN from output of DATASET 51. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS42_WFK ================================================================================ prteigrs : about to open file t34o_DS52_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.10E-13 1.37E-13 2.32E-13 7.23E-14 7.42E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 6.91E-14 3.76E-13 2.95E-13 2.40E-13 5.20E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 1.22E-13 1.27E-13 4.21E-13 1.48E-13 4.21E-14 1.61E-13 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 52, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.748E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 4.0000E-04, 4.0000E-04, 4.0000E-04, Si] - [ 2.5040E-01, 2.5040E-01, 2.5040E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.80996600 2 2.00000 1.75563389 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 27.281E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.000400000000 0.000400000000 0.000400000000 0.250400000000 0.250400000000 0.250400000000 cartesian coordinates (angstrom) at end: 1 0.00216264141607 0.00216264141607 0.00216264141607 2 1.35381352645707 1.35381352645707 1.35381352645707 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS52_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 61 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 61, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 51. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS51_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 61, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210251369 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210251369 -6.217E-14 1.074E-19 9.751E-13 ETOT 3 -8.7485210251370 -1.954E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.954E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46381154E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46381154E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46381154E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 61, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -1.954E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46381154E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46381154E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46381154E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 5.0000E-04, 5.0000E-04, 5.0000E-04, Si] - [ 2.5050E-01, 2.5050E-01, 2.5050E-01, Si] cartesian_forces: # hartree/bohr - [ -1.58127350E-27, 1.79210997E-27, -1.15960057E-27, ] - [ 1.58127350E-27, -1.79210997E-27, 1.15960057E-27, ] force_length_stats: {min: 2.65645581E-27, max: 2.65645581E-27, mean: 2.65645581E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.80996059 2 2.00000 1.77357805 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.908E-18 reduced coordinates (array xred) for 2 atoms 0.000500000000 0.000500000000 0.000500000000 0.250500000000 0.250500000000 0.250500000000 rms dE/dt= 1.9327E-26; max dE/dt= 3.6620E-26; dE/dt below (all hartree) 1 -0.000000000000 0.000000000000 0.000000000000 2 -0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00270330177008 0.00270330177008 0.00270330177008 2 1.35435418681109 1.35435418681109 1.35435418681109 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.5337055E-27 1.7921100E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 7.8866300E-26 9.2153992E-26 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS61_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 61, } comment : Components of total free energy in Hartree kinetic : 3.18176364389911E+00 hartree : 5.97095313877860E-01 xc : -3.56480320072021E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847409215E+00 non_local_psp : 1.93578749020190E+00 total_energy : -8.74852102513697E+00 total_energy_eV : -2.38059363822283E+02 band_energy : 4.07197782178980E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46381154E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46381154E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46381154E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329848E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329848E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329848E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 62 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 62, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 52. mkfilename : getden/=0, take file _DEN from output of DATASET 61. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS52_WFK ================================================================================ prteigrs : about to open file t34o_DS62_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.34E-13 2.32E-13 6.48E-14 7.26E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 1.02E-13 3.15E-13 2.95E-13 2.33E-13 4.55E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 3.30E-13 3.84E-14 4.18E-14 1.53E-13 4.81E-14 9.46E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 62, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 5.0000E-04, 5.0000E-04, 5.0000E-04, Si] - [ 2.5050E-01, 2.5050E-01, 2.5050E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.80996059 2 2.00000 1.77357805 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 25.636E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.000500000000 0.000500000000 0.000500000000 0.250500000000 0.250500000000 0.250500000000 cartesian coordinates (angstrom) at end: 1 0.00270330177008 0.00270330177008 0.00270330177008 2 1.35435418681109 1.35435418681109 1.35435418681109 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS62_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 71 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 71, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 61. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS61_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 71, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210251363 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210251364 -1.013E-13 1.074E-19 9.751E-13 ETOT 3 -8.7485210251364 -3.553E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 3.553E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46381151E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46381151E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46381151E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 71, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -3.553E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46381151E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46381151E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46381151E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 6.0000E-04, 6.0000E-04, 6.0000E-04, Si] - [ 2.5060E-01, 2.5060E-01, 2.5060E-01, Si] cartesian_forces: # hartree/bohr - [ 2.53003760E-27, -1.26501880E-27, -8.43345866E-28, ] - [ -2.53003760E-27, 1.26501880E-27, 8.43345866E-28, ] force_length_stats: {min: 2.95171053E-27, max: 2.95171053E-27, mean: 2.95171053E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.80995397 2 2.00000 1.77359996 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.908E-18 reduced coordinates (array xred) for 2 atoms 0.000600000000 0.000600000000 0.000600000000 0.250600000000 0.250600000000 0.250600000000 rms dE/dt= 1.2437E-26; max dE/dt= 2.1541E-26; dE/dt below (all hartree) 1 0.000000000000 -0.000000000000 -0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00324396212410 0.00324396212410 0.00324396212410 2 1.35489484716511 1.35489484716511 1.35489484716511 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 1.7041709E-27 2.5300376E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 8.7631982E-26 1.3009975E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS71_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 71, } comment : Components of total free energy in Hartree kinetic : 3.18176364390612E+00 hartree : 5.97095313878278E-01 xc : -3.56480320072090E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847411907E+00 non_local_psp : 1.93578749022262E+00 total_energy : -8.74852102513643E+00 total_energy_eV : -2.38059363822268E+02 band_energy : 4.07197782177295E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46381151E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46381151E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46381151E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329847E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329847E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329847E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 72 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 72, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 62. mkfilename : getden/=0, take file _DEN from output of DATASET 71. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS62_WFK ================================================================================ prteigrs : about to open file t34o_DS72_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.32E-13 2.32E-13 5.80E-14 7.16E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.34E-13 1.00E-13 2.95E-13 2.29E-13 4.33E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 2.82E-13 3.76E-14 3.93E-14 1.55E-13 4.78E-14 6.64E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 72, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 6.0000E-04, 6.0000E-04, 6.0000E-04, Si] - [ 2.5060E-01, 2.5060E-01, 2.5060E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.80995397 2 2.00000 1.77359996 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 25.384E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.000600000000 0.000600000000 0.000600000000 0.250600000000 0.250600000000 0.250600000000 cartesian coordinates (angstrom) at end: 1 0.00324396212410 0.00324396212410 0.00324396212410 2 1.35489484716511 1.35489484716511 1.35489484716511 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS72_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 81 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 81, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 71. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS71_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 81, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210251347 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210251348 -8.704E-14 1.074E-19 9.751E-13 ETOT 3 -8.7485210251348 -3.020E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 3.020E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46381140E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46381140E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46381140E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 81, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -3.020E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46381140E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46381140E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46381140E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 7.0000E-04, 7.0000E-04, 7.0000E-04, Si] - [ 2.5070E-01, 2.5070E-01, 2.5070E-01, Si] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.80994615 2 2.00000 1.77362077 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.000700000000 0.000700000000 0.000700000000 0.250700000000 0.250700000000 0.250700000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00378462247811 0.00378462247811 0.00378462247811 2 1.35543550751912 1.35543550751912 1.35543550751912 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS81_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 81, } comment : Components of total free energy in Hartree kinetic : 3.18176364391363E+00 hartree : 5.97095313878699E-01 xc : -3.56480320072056E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847414832E+00 non_local_psp : 1.93578749024522E+00 total_energy : -8.74852102513480E+00 total_energy_eV : -2.38059363822224E+02 band_energy : 4.07197782175619E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46381140E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46381140E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46381140E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329843E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329843E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329843E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 82 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 82, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 72. mkfilename : getden/=0, take file _DEN from output of DATASET 81. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS72_WFK ================================================================================ prteigrs : about to open file t34o_DS82_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.31E-13 2.32E-13 5.29E-14 7.09E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.88E-13 5.60E-14 2.95E-13 2.26E-13 4.21E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 2.44E-13 3.72E-14 3.81E-14 1.56E-13 4.56E-14 5.36E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 82, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 7.0000E-04, 7.0000E-04, 7.0000E-04, Si] - [ 2.5070E-01, 2.5070E-01, 2.5070E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.80994615 2 2.00000 1.77362077 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 25.164E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.000700000000 0.000700000000 0.000700000000 0.250700000000 0.250700000000 0.250700000000 cartesian coordinates (angstrom) at end: 1 0.00378462247811 0.00378462247811 0.00378462247811 2 1.35543550751912 1.35543550751912 1.35543550751912 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS82_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 91 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 91, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 81. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS81_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 91, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210251329 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210251330 -1.030E-13 1.074E-19 9.751E-13 ETOT 3 -8.7485210251330 -1.243E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.243E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46381128E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46381128E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46381128E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 91, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -1.243E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46381128E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46381128E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46381128E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 8.0000E-04, 8.0000E-04, 8.0000E-04, Si] - [ 2.5080E-01, 2.5080E-01, 2.5080E-01, Si] cartesian_forces: # hartree/bohr - [ -8.43345866E-28, -6.48681728E-45, 8.43345866E-28, ] - [ 8.43345866E-28, 6.48681728E-45, -8.43345866E-28, ] force_length_stats: {min: 1.19267116E-27, max: 1.19267116E-27, mean: 1.19267116E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.80993712 2 2.00000 1.77364047 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.000800000000 0.000800000000 0.000800000000 0.250800000000 0.250800000000 0.250800000000 rms dE/dt= 4.9747E-27; max dE/dt= 8.6165E-27; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 -0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00432528283213 0.00432528283213 0.00432528283213 2 1.35597616787314 1.35597616787314 1.35597616787314 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 6.8858902E-28 8.4334587E-28 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 3.5408668E-26 4.3366584E-26 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS91_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 91, } comment : Components of total free energy in Hartree kinetic : 3.18176364392166E+00 hartree : 5.97095313879161E-01 xc : -3.56480320072023E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847417988E+00 non_local_psp : 1.93578749026976E+00 total_energy : -8.74852102513300E+00 total_energy_eV : -2.38059363822175E+02 band_energy : 4.07197782173796E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46381128E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46381128E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46381128E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329840E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329840E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329840E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 92 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 92, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 82. mkfilename : getden/=0, take file _DEN from output of DATASET 91. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS82_WFK ================================================================================ prteigrs : about to open file t34o_DS92_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.31E-13 2.32E-13 4.93E-14 7.04E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.95E-13 4.78E-14 2.95E-13 2.25E-13 4.13E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 2.13E-13 3.68E-14 3.73E-14 1.56E-13 4.34E-14 4.71E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 92, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 8.0000E-04, 8.0000E-04, 8.0000E-04, Si] - [ 2.5080E-01, 2.5080E-01, 2.5080E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.80993712 2 2.00000 1.77364047 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 24.934E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.000800000000 0.000800000000 0.000800000000 0.250800000000 0.250800000000 0.250800000000 cartesian coordinates (angstrom) at end: 1 0.00432528283213 0.00432528283213 0.00432528283213 2 1.35597616787314 1.35597616787314 1.35597616787314 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS92_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 101 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 101, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 91. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS91_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 101, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210251324 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210251324 -6.217E-14 1.073E-19 9.751E-13 ETOT 3 -8.7485210251325 -1.421E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.421E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46381114E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46381114E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46381114E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 101, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -1.421E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46381114E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46381114E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46381114E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 9.0000E-04, 9.0000E-04, 9.0000E-04, Si] - [ 2.5090E-01, 2.5090E-01, 2.5090E-01, Si] cartesian_forces: # hartree/bohr - [ 1.68669173E-27, 4.21672933E-28, -2.10836467E-27, ] - [ -1.68669173E-27, -4.21672933E-28, 2.10836467E-27, ] force_length_stats: {min: 2.73275294E-27, max: 2.73275294E-27, mean: 2.73275294E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.80237249 2 2.00000 1.80100746 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.000900000000 0.000900000000 0.000900000000 0.250900000000 0.250900000000 0.250900000000 rms dE/dt= 1.1399E-26; max dE/dt= 2.1541E-26; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 -0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00486594318615 0.00486594318615 0.00486594318615 2 1.35651682822715 1.35651682822715 1.35651682822715 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.5777556E-27 2.1083647E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 8.1131450E-26 1.0841646E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS101_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 101, } comment : Components of total free energy in Hartree kinetic : 3.18176364393025E+00 hartree : 5.97095313879712E-01 xc : -3.56480320072127E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847421419E+00 non_local_psp : 1.93578749029651E+00 total_energy : -8.74852102513245E+00 total_energy_eV : -2.38059363822160E+02 band_energy : 4.07197782171719E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46381114E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46381114E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46381114E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329836E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329836E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329836E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 102 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 102, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 92. mkfilename : getden/=0, take file _DEN from output of DATASET 101. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS92_WFK ================================================================================ prteigrs : about to open file t34o_DS102_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.31E-13 2.32E-13 4.66E-14 7.00E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 4.44E-14 2.95E-13 2.24E-13 4.08E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 1.85E-13 3.64E-14 3.68E-14 1.56E-13 4.16E-14 4.35E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 102, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 9.0000E-04, 9.0000E-04, 9.0000E-04, Si] - [ 2.5090E-01, 2.5090E-01, 2.5090E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.80237249 2 2.00000 1.80100746 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 24.736E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.000900000000 0.000900000000 0.000900000000 0.250900000000 0.250900000000 0.250900000000 cartesian coordinates (angstrom) at end: 1 0.00486594318615 0.00486594318615 0.00486594318615 2 1.35651682822715 1.35651682822715 1.35651682822715 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS102_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 111 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 111, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 101. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS101_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 111, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210251306 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210251306 -8.882E-14 1.073E-19 9.751E-13 ETOT 3 -8.7485210251306 1.776E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.776E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46381103E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46381103E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46381103E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 111, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 1.776E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46381103E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46381103E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46381103E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 1.0000E-03, 1.0000E-03, 1.0000E-03, Si] - [ 2.5100E-01, 2.5100E-01, 2.5100E-01, Si] cartesian_forces: # hartree/bohr - [ -9.48764099E-28, 1.37043703E-27, -9.48764099E-28, ] - [ 9.48764099E-28, -1.37043703E-27, 9.48764099E-28, ] force_length_stats: {min: 1.91791665E-27, max: 1.91791665E-27, mean: 1.91791665E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.80237291 2 2.00000 1.80104154 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.001000000000 0.001000000000 0.001000000000 0.251000000000 0.251000000000 0.251000000000 rms dE/dt= 7.5137E-27; max dE/dt= 1.7233E-26; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00540660354016 0.00540660354016 0.00540660354016 2 1.35705748858117 1.35705748858117 1.35705748858117 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.1073097E-27 1.3704370E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 5.6940149E-26 7.0470700E-26 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS111_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 111, } comment : Components of total free energy in Hartree kinetic : 3.18176364393929E+00 hartree : 5.97095313880254E-01 xc : -3.56480320072110E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847425048E+00 non_local_psp : 1.93578749032489E+00 total_energy : -8.74852102513063E+00 total_energy_eV : -2.38059363822110E+02 band_energy : 4.07197782169534E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46381103E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46381103E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46381103E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329833E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329833E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329833E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 112 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 112, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 102. mkfilename : getden/=0, take file _DEN from output of DATASET 111. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS102_WFK ================================================================================ prteigrs : about to open file t34o_DS112_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.30E-13 2.32E-13 9.88E-13 6.98E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 4.26E-14 2.95E-13 2.23E-13 4.04E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 1.62E-13 3.62E-14 3.64E-14 1.57E-13 4.03E-14 4.12E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 112, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.875E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 1.0000E-03, 1.0000E-03, 1.0000E-03, Si] - [ 2.5100E-01, 2.5100E-01, 2.5100E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.80237291 2 2.00000 1.80104154 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 29.809E-14; max= 98.753E-14 reduced coordinates (array xred) for 2 atoms 0.001000000000 0.001000000000 0.001000000000 0.251000000000 0.251000000000 0.251000000000 cartesian coordinates (angstrom) at end: 1 0.00540660354016 0.00540660354016 0.00540660354016 2 1.35705748858117 1.35705748858117 1.35705748858117 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS112_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 121 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 121, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 111. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS111_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 121, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210251298 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210251299 -1.172E-13 1.073E-19 9.751E-13 ETOT 3 -8.7485210251299 1.599E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.599E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46381090E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46381090E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46381090E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 121, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 1.599E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46381090E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46381090E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46381090E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 1.1000E-03, 1.1000E-03, 1.1000E-03, Si] - [ 2.5110E-01, 2.5110E-01, 2.5110E-01, Si] cartesian_forces: # hartree/bohr - [ 1.15960057E-27, -9.48764099E-28, 7.37927633E-28, ] - [ -1.15960057E-27, 9.48764099E-28, -7.37927633E-28, ] force_length_stats: {min: 1.67013891E-27, max: 1.67013891E-27, mean: 1.67013891E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.77837423 2 2.00000 1.80107445 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.001100000000 0.001100000000 0.001100000000 0.251100000000 0.251100000000 0.251100000000 rms dE/dt= 7.1983E-27; max dE/dt= 2.1541E-27; dE/dt below (all hartree) 1 0.000000000000 -0.000000000000 0.000000000000 2 -0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00594726389418 0.00594726389418 0.00594726389418 2 1.35759814893519 1.35759814893519 1.35759814893519 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 0.00000000000000 2 -0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 9.6425515E-28 1.1596006E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 0.00000000000000 2 -0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 4.9583989E-26 5.9629054E-26 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS121_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 121, } comment : Components of total free energy in Hartree kinetic : 3.18176364394884E+00 hartree : 5.97095313880867E-01 xc : -3.56480320072213E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847428929E+00 non_local_psp : 1.93578749035531E+00 total_energy : -8.74852102512989E+00 total_energy_eV : -2.38059363822090E+02 band_energy : 4.07197782167029E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46381090E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46381090E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46381090E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329829E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329829E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329829E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 122 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 122, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 112. mkfilename : getden/=0, take file _DEN from output of DATASET 121. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS112_WFK ================================================================================ prteigrs : about to open file t34o_DS122_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.30E-13 2.32E-13 4.49E-14 6.96E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.97E-13 4.14E-14 2.95E-13 2.23E-13 4.01E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 1.42E-13 3.60E-14 3.61E-14 1.57E-13 3.92E-14 3.98E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 122, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 1.1000E-03, 1.1000E-03, 1.1000E-03, Si] - [ 2.5110E-01, 2.5110E-01, 2.5110E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.77837423 2 2.00000 1.80107445 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 24.443E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.001100000000 0.001100000000 0.001100000000 0.251100000000 0.251100000000 0.251100000000 cartesian coordinates (angstrom) at end: 1 0.00594726389418 0.00594726389418 0.00594726389418 2 1.35759814893519 1.35759814893519 1.35759814893519 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS122_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 131 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 131, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 121. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS121_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 131, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210251282 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210251283 -9.592E-14 1.073E-19 9.751E-13 ETOT 3 -8.7485210251283 -3.553E-15 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 3.553E-15 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46381076E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46381076E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46381076E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 131, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -3.553E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46381076E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46381076E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46381076E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 1.2000E-03, 1.2000E-03, 1.2000E-03, Si] - [ 2.5120E-01, 2.5120E-01, 2.5120E-01, Si] cartesian_forces: # hartree/bohr - [ 1.39152068E-26, -8.43345866E-28, -1.34935339E-26, ] - [ -1.39152068E-26, 8.43345866E-28, 1.34935339E-26, ] force_length_stats: {min: 1.94015378E-26, max: 1.94015378E-26, mean: 1.94015378E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.77840421 2 2.00000 1.80110621 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.001200000000 0.001200000000 0.001200000000 0.251200000000 0.251200000000 0.251200000000 rms dE/dt= 6.2482E-26; max dE/dt= 4.7391E-26; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 -0.000000000000 2 -0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00648792424820 0.00648792424820 0.00648792424820 2 1.35813880928920 1.35813880928920 1.35813880928920 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 1.1201483E-26 1.3915207E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 5.7600337E-25 7.1554864E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS131_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 131, } comment : Components of total free energy in Hartree kinetic : 3.18176364395879E+00 hartree : 5.97095313881456E-01 xc : -3.56480320072237E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847432995E+00 non_local_psp : 1.93578749038730E+00 total_energy : -8.74852102512826E+00 total_energy_eV : -2.38059363822046E+02 band_energy : 4.07197782164303E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46381076E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46381076E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46381076E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329825E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329825E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329825E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 132 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 132, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 122. mkfilename : getden/=0, take file _DEN from output of DATASET 131. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS122_WFK ================================================================================ prteigrs : about to open file t34o_DS132_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.30E-13 2.32E-13 9.43E-13 6.94E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.97E-13 4.05E-14 2.95E-13 2.23E-13 3.99E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 1.25E-13 3.59E-14 3.59E-14 1.57E-13 3.85E-14 3.87E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 132, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.433E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 1.2000E-03, 1.2000E-03, 1.2000E-03, Si] - [ 2.5120E-01, 2.5120E-01, 2.5120E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.77840421 2 2.00000 1.80110621 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 29.328E-14; max= 94.330E-14 reduced coordinates (array xred) for 2 atoms 0.001200000000 0.001200000000 0.001200000000 0.251200000000 0.251200000000 0.251200000000 cartesian coordinates (angstrom) at end: 1 0.00648792424820 0.00648792424820 0.00648792424820 2 1.35813880928920 1.35813880928920 1.35813880928920 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS132_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 141 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 141, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 131. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS131_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 141, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210251272 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210251273 -4.974E-14 1.073E-19 9.751E-13 ETOT 3 -8.7485210251273 -4.974E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 4.974E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46381062E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46381062E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46381062E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 141, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -4.974E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46381062E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46381062E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46381062E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 1.3000E-03, 1.3000E-03, 1.3000E-03, Si] - [ 2.5130E-01, 2.5130E-01, 2.5130E-01, Si] cartesian_forces: # hartree/bohr - [ 8.43345866E-27, -5.06007520E-27, -1.68669173E-27, ] - [ -8.43345866E-27, 5.06007520E-27, 1.68669173E-27, ] force_length_stats: {min: 9.97860286E-27, max: 9.97860286E-27, mean: 9.97860286E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.77843300 2 2.00000 1.80113679 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.001300000000 0.001300000000 0.001300000000 0.251300000000 0.251300000000 0.251300000000 rms dE/dt= 3.8534E-26; max dE/dt= 3.4466E-26; dE/dt below (all hartree) 1 0.000000000000 -0.000000000000 0.000000000000 2 -0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00702858460221 0.00702858460221 0.00702858460221 2 1.35867946964322 1.35867946964322 1.35867946964322 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 5.7611490E-27 8.4334587E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 2.9625017E-25 4.3366584E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS141_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 141, } comment : Components of total free energy in Hartree kinetic : 3.18176364396918E+00 hartree : 5.97095313882083E-01 xc : -3.56480320072338E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847437281E+00 non_local_psp : 1.93578749042106E+00 total_energy : -8.74852102512734E+00 total_energy_eV : -2.38059363822021E+02 band_energy : 4.07197782161241E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46381062E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46381062E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46381062E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329821E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329821E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329821E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 142 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 142, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 132. mkfilename : getden/=0, take file _DEN from output of DATASET 141. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS132_WFK ================================================================================ prteigrs : about to open file t34o_DS142_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.30E-13 2.32E-13 9.70E-13 6.94E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.99E-14 2.95E-13 2.22E-13 3.97E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 1.00E-12 3.57E-14 3.58E-14 1.57E-13 3.79E-14 3.80E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 142, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.999E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 1.3000E-03, 1.3000E-03, 1.3000E-03, Si] - [ 2.5130E-01, 2.5130E-01, 2.5130E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.77843300 2 2.00000 1.80113679 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 34.330E-14; max= 99.987E-14 reduced coordinates (array xred) for 2 atoms 0.001300000000 0.001300000000 0.001300000000 0.251300000000 0.251300000000 0.251300000000 cartesian coordinates (angstrom) at end: 1 0.00702858460221 0.00702858460221 0.00702858460221 2 1.35867946964322 1.35867946964322 1.35867946964322 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS142_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 151 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 151, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 141. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS141_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 151, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210251272 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210251273 -9.592E-14 1.073E-19 9.751E-13 ETOT 3 -8.7485210251273 1.776E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.776E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46381050E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46381050E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46381050E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 151, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 1.776E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46381050E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46381050E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46381050E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 1.4000E-03, 1.4000E-03, 1.4000E-03, Si] - [ 2.5140E-01, 2.5140E-01, 2.5140E-01, Si] cartesian_forces: # hartree/bohr - [ -7.16843986E-27, 5.48174813E-27, 1.26501880E-27, ] - [ 7.16843986E-27, -5.48174813E-27, -1.26501880E-27, ] force_length_stats: {min: 9.11242916E-27, max: 9.11242916E-27, mean: 9.11242916E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.77846060 2 2.00000 1.80116622 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.001400000000 0.001400000000 0.001400000000 0.251400000000 0.251400000000 0.251400000000 rms dE/dt= 5.5952E-26; max dE/dt= 1.0340E-25; dE/dt below (all hartree) 1 -0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00756924495623 0.00756924495623 0.00756924495623 2 1.35922012999724 1.35922012999724 1.35922012999724 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 5.2610634E-27 7.1684399E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 2.7053474E-25 3.6861597E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS151_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 151, } comment : Components of total free energy in Hartree kinetic : 3.18176364398000E+00 hartree : 5.97095313882743E-01 xc : -3.56480320072541E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847441768E+00 non_local_psp : 1.93578749045651E+00 total_energy : -8.74852102512731E+00 total_energy_eV : -2.38059363822020E+02 band_energy : 4.07197782157771E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46381050E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46381050E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46381050E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329817E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329817E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329817E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 152 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 152, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 142. mkfilename : getden/=0, take file _DEN from output of DATASET 151. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS142_WFK ================================================================================ prteigrs : about to open file t34o_DS152_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.30E-13 2.32E-13 9.59E-13 6.93E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.94E-14 2.95E-13 2.22E-13 3.96E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 9.67E-13 3.56E-14 3.57E-14 1.57E-13 3.74E-14 3.75E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 152, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.669E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 1.4000E-03, 1.4000E-03, 1.4000E-03, Si] - [ 2.5140E-01, 2.5140E-01, 2.5140E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.77846060 2 2.00000 1.80116622 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 34.079E-14; max= 96.692E-14 reduced coordinates (array xred) for 2 atoms 0.001400000000 0.001400000000 0.001400000000 0.251400000000 0.251400000000 0.251400000000 cartesian coordinates (angstrom) at end: 1 0.00756924495623 0.00756924495623 0.00756924495623 2 1.35922012999724 1.35922012999724 1.35922012999724 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS152_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 161 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 161, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 151. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS151_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 161, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210251276 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210251276 -5.862E-14 1.073E-19 9.751E-13 ETOT 3 -8.7485210251276 -5.329E-15 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 5.329E-15 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46381038E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46381038E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46381038E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 161, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -5.329E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46381038E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46381038E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46381038E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 1.5000E-03, 1.5000E-03, 1.5000E-03, Si] - [ 2.5150E-01, 2.5150E-01, 2.5150E-01, Si] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.77848701 2 2.00000 1.80119450 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.001500000000 0.001500000000 0.001500000000 0.251500000000 0.251500000000 0.251500000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00810990531025 0.00810990531025 0.00810990531025 2 1.35976079035125 1.35976079035125 1.35976079035125 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS161_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 161, } comment : Components of total free energy in Hartree kinetic : 3.18176364399120E+00 hartree : 5.97095313883398E-01 xc : -3.56480320072784E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847446443E+00 non_local_psp : 1.93578749049352E+00 total_energy : -8.74852102512762E+00 total_energy_eV : -2.38059363822028E+02 band_energy : 4.07197782153961E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46381038E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46381038E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46381038E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329813E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329813E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329813E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 162 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 162, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 152. mkfilename : getden/=0, take file _DEN from output of DATASET 161. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS152_WFK ================================================================================ prteigrs : about to open file t34o_DS162_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.30E-13 2.32E-13 9.50E-13 6.92E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.91E-14 2.95E-13 2.22E-13 3.95E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 9.29E-13 3.56E-14 3.56E-14 1.57E-13 3.70E-14 3.71E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 162, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.504E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 1.5000E-03, 1.5000E-03, 1.5000E-03, Si] - [ 2.5150E-01, 2.5150E-01, 2.5150E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.77848701 2 2.00000 1.80119450 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 33.813E-14; max= 95.039E-14 reduced coordinates (array xred) for 2 atoms 0.001500000000 0.001500000000 0.001500000000 0.251500000000 0.251500000000 0.251500000000 cartesian coordinates (angstrom) at end: 1 0.00810990531025 0.00810990531025 0.00810990531025 2 1.35976079035125 1.35976079035125 1.35976079035125 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS162_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 171 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 171, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 161. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS161_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 171, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210251275 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210251276 -1.030E-13 1.073E-19 9.751E-13 ETOT 3 -8.7485210251277 -4.263E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 4.263E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46381025E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46381025E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46381025E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 171, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -4.263E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46381025E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46381025E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46381025E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 1.6000E-03, 1.6000E-03, 1.6000E-03, Si] - [ 2.5160E-01, 2.5160E-01, 2.5160E-01, Si] cartesian_forces: # hartree/bohr - [ 1.34935339E-26, -3.37338346E-27, -6.74676693E-27, ] - [ -1.34935339E-26, 3.37338346E-27, 6.74676693E-27, ] force_length_stats: {min: 1.54587851E-26, max: 1.54587851E-26, mean: 1.54587851E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.77851223 2 2.00000 1.80122161 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.001600000000 0.001600000000 0.001600000000 0.251600000000 0.251600000000 0.251600000000 rms dE/dt= 5.8015E-26; max dE/dt= 8.6165E-26; dE/dt below (all hartree) 1 0.000000000000 -0.000000000000 -0.000000000000 2 -0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00865056566426 0.00865056566426 0.00865056566426 2 1.36030145070527 1.36030145070527 1.36030145070527 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 8.9251337E-27 1.3493534E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 4.5894879E-25 6.9386535E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS171_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 171, } comment : Components of total free energy in Hartree kinetic : 3.18176364400274E+00 hartree : 5.97095313884043E-01 xc : -3.56480320073006E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847451285E+00 non_local_psp : 1.93578749053194E+00 total_energy : -8.74852102512768E+00 total_energy_eV : -2.38059363822030E+02 band_energy : 4.07197782149928E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46381025E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46381025E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46381025E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329810E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329810E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329810E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 172 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 172, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 162. mkfilename : getden/=0, take file _DEN from output of DATASET 171. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS162_WFK ================================================================================ prteigrs : about to open file t34o_DS172_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.30E-13 2.32E-13 9.43E-13 6.91E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.88E-14 2.95E-13 2.22E-13 3.94E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 8.98E-13 3.55E-14 3.55E-14 1.57E-13 3.67E-14 3.67E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 172, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.434E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 1.6000E-03, 1.6000E-03, 1.6000E-03, Si] - [ 2.5160E-01, 2.5160E-01, 2.5160E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.77851223 2 2.00000 1.80122161 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 33.600E-14; max= 94.342E-14 reduced coordinates (array xred) for 2 atoms 0.001600000000 0.001600000000 0.001600000000 0.251600000000 0.251600000000 0.251600000000 cartesian coordinates (angstrom) at end: 1 0.00865056566426 0.00865056566426 0.00865056566426 2 1.36030145070527 1.36030145070527 1.36030145070527 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS172_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 181 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 181, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 171. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS171_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 181, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210251284 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210251285 -7.105E-14 1.073E-19 9.751E-13 ETOT 3 -8.7485210251285 -4.263E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 4.263E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46381013E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46381013E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46381013E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 181, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -4.263E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46381013E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46381013E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46381013E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 1.7000E-03, 1.7000E-03, 1.7000E-03, Si] - [ 2.5170E-01, 2.5170E-01, 2.5170E-01, Si] cartesian_forces: # hartree/bohr - [ 5.06007520E-27, 1.68669173E-27, -1.68669173E-27, ] - [ -5.06007520E-27, -1.68669173E-27, 1.68669173E-27, ] force_length_stats: {min: 5.59412361E-27, max: 5.59412361E-27, mean: 5.59412361E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.77853625 2 2.00000 1.80124757 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.001700000000 0.001700000000 0.001700000000 0.251700000000 0.251700000000 0.251700000000 rms dE/dt= 3.1463E-26; max dE/dt= 3.4466E-26; dE/dt below (all hartree) 1 0.000000000000 -0.000000000000 -0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00919122601828 0.00919122601828 0.00919122601828 2 1.36084211105929 1.36084211105929 1.36084211105929 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 3.2297688E-27 5.0600752E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.6608137E-25 2.6019951E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS181_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 181, } comment : Components of total free energy in Hartree kinetic : 3.18176364401464E+00 hartree : 5.97095313884704E-01 xc : -3.56480320073318E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847456305E+00 non_local_psp : 1.93578749057182E+00 total_energy : -8.74852102512855E+00 total_energy_eV : -2.38059363822054E+02 band_energy : 4.07197782145449E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46381013E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46381013E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46381013E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329806E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329806E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329806E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 182 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 182, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 172. mkfilename : getden/=0, take file _DEN from output of DATASET 181. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS172_WFK ================================================================================ prteigrs : about to open file t34o_DS182_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.30E-13 2.32E-13 9.38E-13 6.90E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.86E-14 2.95E-13 2.22E-13 3.93E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 8.73E-13 3.55E-14 3.55E-14 1.57E-13 3.65E-14 3.65E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 182, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.381E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 1.7000E-03, 1.7000E-03, 1.7000E-03, Si] - [ 2.5170E-01, 2.5170E-01, 2.5170E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.77853625 2 2.00000 1.80124757 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 33.428E-14; max= 93.811E-14 reduced coordinates (array xred) for 2 atoms 0.001700000000 0.001700000000 0.001700000000 0.251700000000 0.251700000000 0.251700000000 cartesian coordinates (angstrom) at end: 1 0.00919122601828 0.00919122601828 0.00919122601828 2 1.36084211105929 1.36084211105929 1.36084211105929 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS182_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 191 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 191, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 181. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS181_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 191, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210251296 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210251297 -7.638E-14 1.073E-19 9.751E-13 ETOT 3 -8.7485210251297 -1.066E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.066E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46381002E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46381002E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46381002E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 191, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -1.066E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46381002E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46381002E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46381002E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 1.8000E-03, 1.8000E-03, 1.8000E-03, Si] - [ 2.5180E-01, 2.5180E-01, 2.5180E-01, Si] cartesian_forces: # hartree/bohr - [ 1.34935339E-26, -6.74676693E-27, -1.68669173E-27, ] - [ -1.34935339E-26, 6.74676693E-27, 1.68669173E-27, ] force_length_stats: {min: 1.51802256E-26, max: 1.51802256E-26, mean: 1.51802256E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.77855908 2 2.00000 1.80127237 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.001800000000 0.001800000000 0.001800000000 0.251800000000 0.251800000000 0.251800000000 rms dE/dt= 4.9747E-26; max dE/dt= 5.1699E-26; dE/dt below (all hartree) 1 0.000000000000 -0.000000000000 -0.000000000000 2 -0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00973188637230 0.00973188637230 0.00973188637230 2 1.36138277141330 1.36138277141330 1.36138277141330 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 8.7643073E-27 1.3493534E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 4.5067877E-25 6.9386535E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS191_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 191, } comment : Components of total free energy in Hartree kinetic : 3.18176364402688E+00 hartree : 5.97095313885370E-01 xc : -3.56480320073670E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847461489E+00 non_local_psp : 1.93578749061310E+00 total_energy : -8.74852102512972E+00 total_energy_eV : -2.38059363822085E+02 band_energy : 4.07197782140672E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46381002E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46381002E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46381002E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329803E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329803E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329803E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 192 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 192, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 182. mkfilename : getden/=0, take file _DEN from output of DATASET 191. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS182_WFK ================================================================================ prteigrs : about to open file t34o_DS192_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.30E-13 2.32E-13 9.34E-13 6.90E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.84E-14 2.95E-13 2.22E-13 3.92E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 8.53E-13 3.54E-14 3.54E-14 1.57E-13 3.63E-14 3.63E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 192, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.342E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 1.8000E-03, 1.8000E-03, 1.8000E-03, Si] - [ 2.5180E-01, 2.5180E-01, 2.5180E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.77855908 2 2.00000 1.80127237 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 33.288E-14; max= 93.416E-14 reduced coordinates (array xred) for 2 atoms 0.001800000000 0.001800000000 0.001800000000 0.251800000000 0.251800000000 0.251800000000 cartesian coordinates (angstrom) at end: 1 0.00973188637230 0.00973188637230 0.00973188637230 2 1.36138277141330 1.36138277141330 1.36138277141330 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS192_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 201 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 201, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 191. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS191_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 201, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210251311 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210251312 -1.048E-13 1.073E-19 9.751E-13 ETOT 3 -8.7485210251312 2.132E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 2.132E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380994E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380994E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380994E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 201, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 2.132E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380994E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380994E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380994E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 1.9000E-03, 1.9000E-03, 1.9000E-03, Si] - [ 2.5190E-01, 2.5190E-01, 2.5190E-01, Si] cartesian_forces: # hartree/bohr - [ 5.06007520E-27, 1.68669173E-26, -2.53003760E-26, ] - [ -5.06007520E-27, -1.68669173E-26, 2.53003760E-26, ] force_length_stats: {min: 3.08254162E-26, max: 3.08254162E-26, mean: 3.08254162E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.77858071 2 2.00000 1.80129602 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.001900000000 0.001900000000 0.001900000000 0.251900000000 0.251900000000 0.251900000000 rms dE/dt= 1.1124E-25; max dE/dt= 1.7233E-25; dE/dt below (all hartree) 1 -0.000000000000 0.000000000000 -0.000000000000 2 -0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.01027254672631 0.01027254672631 0.01027254672631 2 1.36192343176732 1.36192343176732 1.36192343176732 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.7797062E-26 2.5300376E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 9.1516167E-25 1.3009975E-24 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS201_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 201, } comment : Components of total free energy in Hartree kinetic : 3.18176364403940E+00 hartree : 5.97095313886014E-01 xc : -3.56480320074058E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847466826E+00 non_local_psp : 1.93578749065569E+00 total_energy : -8.74852102513121E+00 total_energy_eV : -2.38059363822126E+02 band_energy : 4.07197782135623E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380994E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380994E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380994E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329800E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329800E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329800E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 202 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 202, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 192. mkfilename : getden/=0, take file _DEN from output of DATASET 201. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS192_WFK ================================================================================ prteigrs : about to open file t34o_DS202_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.30E-13 2.32E-13 9.31E-13 6.89E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.83E-14 2.95E-13 2.22E-13 3.92E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 8.36E-13 3.54E-14 3.54E-14 1.57E-13 3.61E-14 3.61E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 202, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.314E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 1.9000E-03, 1.9000E-03, 1.9000E-03, Si] - [ 2.5190E-01, 2.5190E-01, 2.5190E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.77858071 2 2.00000 1.80129602 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 33.175E-14; max= 93.142E-14 reduced coordinates (array xred) for 2 atoms 0.001900000000 0.001900000000 0.001900000000 0.251900000000 0.251900000000 0.251900000000 cartesian coordinates (angstrom) at end: 1 0.01027254672631 0.01027254672631 0.01027254672631 2 1.36192343176732 1.36192343176732 1.36192343176732 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS202_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 211 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 211, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 201. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS201_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 211, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210251317 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210251318 -1.226E-13 1.073E-19 9.751E-13 ETOT 3 -8.7485210251318 -3.553E-15 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 3.553E-15 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380988E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380988E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380988E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 211, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -3.553E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380988E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380988E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380988E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 2.0000E-03, 2.0000E-03, 2.0000E-03, Si] - [ 2.5200E-01, 2.5200E-01, 2.5200E-01, Si] cartesian_forces: # hartree/bohr - [ -3.37338346E-27, -1.01201504E-26, 1.68669173E-26, ] - [ 3.37338346E-27, 1.01201504E-26, -1.68669173E-26, ] force_length_stats: {min: 1.99572057E-26, max: 1.99572057E-26, mean: 1.99572057E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.73525991 2 2.00000 1.80131852 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.002000000000 0.002000000000 0.002000000000 0.252000000000 0.252000000000 0.252000000000 rms dE/dt= 7.4455E-26; max dE/dt= 1.0340E-25; dE/dt below (all hartree) 1 -0.000000000000 -0.000000000000 0.000000000000 2 -0.000000000000 0.000000000000 -0.000000000000 cartesian coordinates (angstrom) at end: 1 0.01081320708033 0.01081320708033 0.01081320708033 2 1.36246409212134 1.36246409212134 1.36246409212134 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 1.1522298E-26 1.6866917E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 5.9250034E-25 8.6733169E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS211_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 211, } comment : Components of total free energy in Hartree kinetic : 3.18176364405217E+00 hartree : 5.97095313886614E-01 xc : -3.56480320074356E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847472283E+00 non_local_psp : 1.93578749069929E+00 total_energy : -8.74852102513179E+00 total_energy_eV : -2.38059363822142E+02 band_energy : 4.07197782130409E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380988E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380988E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380988E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329799E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329799E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329799E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 212 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 212, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 202. mkfilename : getden/=0, take file _DEN from output of DATASET 211. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS202_WFK ================================================================================ prteigrs : about to open file t34o_DS212_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.30E-13 2.32E-13 9.30E-13 6.89E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.81E-14 2.95E-13 2.22E-13 3.91E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 8.21E-13 3.54E-14 3.54E-14 1.57E-13 3.60E-14 3.59E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 212, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.299E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 2.0000E-03, 2.0000E-03, 2.0000E-03, Si] - [ 2.5200E-01, 2.5200E-01, 2.5200E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.73525991 2 2.00000 1.80131852 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 33.085E-14; max= 92.990E-14 reduced coordinates (array xred) for 2 atoms 0.002000000000 0.002000000000 0.002000000000 0.252000000000 0.252000000000 0.252000000000 cartesian coordinates (angstrom) at end: 1 0.01081320708033 0.01081320708033 0.01081320708033 2 1.36246409212134 1.36246409212134 1.36246409212134 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS212_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 221 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 221, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 211. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS211_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 221, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210251341 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210251342 -1.048E-13 1.073E-19 9.751E-13 ETOT 3 -8.7485210251342 1.421E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.421E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380981E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380981E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380981E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 221, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 1.421E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380981E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380981E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380981E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 2.1000E-03, 2.1000E-03, 2.1000E-03, Si] - [ 2.5210E-01, 2.5210E-01, 2.5210E-01, Si] cartesian_forces: # hartree/bohr - [ 1.01201504E-26, -3.37338346E-27, -1.68669173E-26, ] - [ -1.01201504E-26, 3.37338346E-27, 1.68669173E-26, ] force_length_stats: {min: 1.99572057E-26, max: 1.99572057E-26, mean: 1.99572057E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.73528706 2 2.00000 1.80133987 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.002100000000 0.002100000000 0.002100000000 0.252100000000 0.252100000000 0.252100000000 rms dE/dt= 9.1188E-26; max dE/dt= 6.8932E-26; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 -0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.01135386743434 0.01135386743434 0.01135386743434 2 1.36300475247535 1.36300475247535 1.36300475247535 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 1.1522298E-26 1.6866917E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 5.9250034E-25 8.6733169E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS221_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 221, } comment : Components of total free energy in Hartree kinetic : 3.18176364406528E+00 hartree : 5.97095313887268E-01 xc : -3.56480320074843E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847477914E+00 non_local_psp : 1.93578749074433E+00 total_energy : -8.74852102513416E+00 total_energy_eV : -2.38059363822206E+02 band_energy : 4.07197782124716E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380981E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380981E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380981E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329797E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329797E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329797E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 222 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 222, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 212. mkfilename : getden/=0, take file _DEN from output of DATASET 221. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS212_WFK ================================================================================ prteigrs : about to open file t34o_DS222_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.30E-13 2.32E-13 9.30E-13 6.88E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.80E-14 2.95E-13 2.22E-13 3.91E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 8.09E-13 3.53E-14 3.54E-14 1.57E-13 3.58E-14 3.58E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 222, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.297E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 2.1000E-03, 2.1000E-03, 2.1000E-03, Si] - [ 2.5210E-01, 2.5210E-01, 2.5210E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.73528706 2 2.00000 1.80133987 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 33.014E-14; max= 92.971E-14 reduced coordinates (array xred) for 2 atoms 0.002100000000 0.002100000000 0.002100000000 0.252100000000 0.252100000000 0.252100000000 cartesian coordinates (angstrom) at end: 1 0.01135386743434 0.01135386743434 0.01135386743434 2 1.36300475247535 1.36300475247535 1.36300475247535 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS222_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 231 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 231, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 221. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS221_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 231, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210251363 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210251363 -7.105E-14 1.073E-19 9.751E-13 ETOT 3 -8.7485210251364 -1.954E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.954E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380976E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380976E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380976E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 231, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -1.954E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380976E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380976E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380976E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 2.2000E-03, 2.2000E-03, 2.2000E-03, Si] - [ 2.5220E-01, 2.5220E-01, 2.5220E-01, Si] cartesian_forces: # hartree/bohr - [ 6.74676693E-27, -6.74676693E-27, 6.74676693E-27, ] - [ -6.74676693E-27, 6.74676693E-27, -6.74676693E-27, ] force_length_stats: {min: 1.16857431E-26, max: 1.16857431E-26, mean: 1.16857431E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.73531311 2 2.00000 1.80136007 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.002200000000 0.002200000000 0.002200000000 0.252200000000 0.252200000000 0.252200000000 rms dE/dt= 3.9798E-26; max dE/dt= 6.8932E-26; dE/dt below (all hartree) 1 0.000000000000 -0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.01189452778836 0.01189452778836 0.01189452778836 2 1.36354541282937 1.36354541282937 1.36354541282937 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 0.00000000000000 2 -0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 6.7467669E-27 6.7467669E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 0.00000000000000 2 -0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 3.4693268E-25 3.4693268E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS231_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 231, } comment : Components of total free energy in Hartree kinetic : 3.18176364407863E+00 hartree : 5.97095313887902E-01 xc : -3.56480320075319E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847483667E+00 non_local_psp : 1.93578749079044E+00 total_energy : -8.74852102513637E+00 total_energy_eV : -2.38059363822266E+02 band_energy : 4.07197782118905E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380976E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380976E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380976E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329795E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329795E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329795E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 232 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 232, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 222. mkfilename : getden/=0, take file _DEN from output of DATASET 231. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS222_WFK ================================================================================ prteigrs : about to open file t34o_DS232_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.30E-13 2.32E-13 9.31E-13 6.87E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.79E-14 2.95E-13 2.22E-13 3.90E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.99E-13 3.53E-14 3.53E-14 1.57E-13 3.57E-14 3.57E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 232, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.312E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 2.2000E-03, 2.2000E-03, 2.2000E-03, Si] - [ 2.5220E-01, 2.5220E-01, 2.5220E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.73531311 2 2.00000 1.80136007 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 32.963E-14; max= 93.120E-14 reduced coordinates (array xred) for 2 atoms 0.002200000000 0.002200000000 0.002200000000 0.252200000000 0.252200000000 0.252200000000 cartesian coordinates (angstrom) at end: 1 0.01189452778836 0.01189452778836 0.01189452778836 2 1.36354541282937 1.36354541282937 1.36354541282937 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS232_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 241 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 241, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 231. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS231_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 241, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210251385 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210251386 -1.155E-13 1.073E-19 9.751E-13 ETOT 3 -8.7485210251386 1.776E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.776E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380973E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380973E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380973E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 241, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 1.776E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380973E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380973E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380973E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 2.3000E-03, 2.3000E-03, 2.3000E-03, Si] - [ 2.5230E-01, 2.5230E-01, 2.5230E-01, Si] cartesian_forces: # hartree/bohr - [ -6.74676693E-27, -6.74676693E-27, 1.34935339E-26, ] - [ 6.74676693E-27, 6.74676693E-27, -1.34935339E-26, ] force_length_stats: {min: 1.65261364E-26, max: 1.65261364E-26, mean: 1.65261364E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.73533807 2 2.00000 1.80137912 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.002300000000 0.002300000000 0.002300000000 0.252300000000 0.252300000000 0.252300000000 rms dE/dt= 4.8742E-26; max dE/dt= 6.8932E-26; dE/dt below (all hartree) 1 -0.000000000000 -0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 -0.000000000000 cartesian coordinates (angstrom) at end: 1 0.01243518814238 0.01243518814238 0.01243518814238 2 1.36408607318338 1.36408607318339 1.36408607318338 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 9.5413693E-27 1.3493534E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 4.9063689E-25 6.9386535E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS241_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 241, } comment : Components of total free energy in Hartree kinetic : 3.18176364409221E+00 hartree : 5.97095313888515E-01 xc : -3.56480320075800E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847489533E+00 non_local_psp : 1.93578749083748E+00 total_energy : -8.74852102513861E+00 total_energy_eV : -2.38059363822327E+02 band_energy : 4.07197782112755E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380973E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380973E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380973E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329794E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329794E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329794E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 242 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 242, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 232. mkfilename : getden/=0, take file _DEN from output of DATASET 241. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS232_WFK ================================================================================ prteigrs : about to open file t34o_DS242_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.30E-13 2.32E-13 9.35E-13 6.87E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.79E-14 2.95E-13 2.22E-13 3.90E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.90E-13 3.53E-14 3.53E-14 1.57E-13 3.56E-14 3.56E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 242, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.350E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 2.3000E-03, 2.3000E-03, 2.3000E-03, Si] - [ 2.5230E-01, 2.5230E-01, 2.5230E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.73533807 2 2.00000 1.80137912 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 32.933E-14; max= 93.500E-14 reduced coordinates (array xred) for 2 atoms 0.002300000000 0.002300000000 0.002300000000 0.252300000000 0.252300000000 0.252300000000 cartesian coordinates (angstrom) at end: 1 0.01243518814238 0.01243518814238 0.01243518814238 2 1.36408607318338 1.36408607318339 1.36408607318338 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS242_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 251 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 251, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 241. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS241_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 251, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210251411 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210251411 -4.619E-14 1.073E-19 9.751E-13 ETOT 3 -8.7485210251412 -1.776E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.776E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380970E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380970E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380970E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 251, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -1.776E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380970E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380970E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380970E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 2.4000E-03, 2.4000E-03, 2.4000E-03, Si] - [ 2.5240E-01, 2.5240E-01, 2.5240E-01, Si] cartesian_forces: # hartree/bohr - [ 6.74676693E-27, 8.43345866E-27, -3.54205264E-26, ] - [ -6.74676693E-27, -8.43345866E-27, 3.54205264E-26, ] force_length_stats: {min: 3.70304709E-26, max: 3.70304709E-26, mean: 3.70304709E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.73536194 2 2.00000 1.80139702 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.002400000000 0.002400000000 0.002400000000 0.252400000000 0.252400000000 0.252400000000 rms dE/dt= 1.4924E-25; max dE/dt= 1.2063E-25; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 -0.000000000000 2 -0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.01297584849639 0.01297584849639 0.01297584849639 2 1.36462673353740 1.36462673353740 1.36462673353740 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 2.1379552E-26 3.5420526E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.0993807E-24 1.8213965E-24 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS251_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 251, } comment : Components of total free energy in Hartree kinetic : 3.18176364410601E+00 hartree : 5.97095313889137E-01 xc : -3.56480320076319E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847495518E+00 non_local_psp : 1.93578749088554E+00 total_energy : -8.74852102514115E+00 total_energy_eV : -2.38059363822397E+02 band_energy : 4.07197782106426E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380970E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380970E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380970E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329793E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329793E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329793E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 252 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 252, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 242. mkfilename : getden/=0, take file _DEN from output of DATASET 251. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS242_WFK ================================================================================ prteigrs : about to open file t34o_DS252_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.30E-13 2.32E-13 9.43E-13 6.85E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.78E-14 2.95E-13 2.22E-13 3.90E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.82E-13 3.53E-14 3.53E-14 1.57E-13 3.56E-14 3.56E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 252, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.425E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 2.4000E-03, 2.4000E-03, 2.4000E-03, Si] - [ 2.5240E-01, 2.5240E-01, 2.5240E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.73536194 2 2.00000 1.80139702 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 32.931E-14; max= 94.255E-14 reduced coordinates (array xred) for 2 atoms 0.002400000000 0.002400000000 0.002400000000 0.252400000000 0.252400000000 0.252400000000 cartesian coordinates (angstrom) at end: 1 0.01297584849639 0.01297584849639 0.01297584849639 2 1.36462673353740 1.36462673353740 1.36462673353740 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS252_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 261 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 261, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 251. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS251_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 261, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210251440 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210251440 -5.329E-14 1.073E-19 9.751E-13 ETOT 3 -8.7485210251440 3.553E-15 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 3.553E-15 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380964E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380964E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380964E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 261, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 3.553E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380964E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380964E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380964E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 2.5000E-03, 2.5000E-03, 2.5000E-03, Si] - [ 2.5250E-01, 2.5250E-01, 2.5250E-01, Si] cartesian_forces: # hartree/bohr - [ -9.27680453E-27, -9.27680453E-27, 1.60235715E-26, ] - [ 9.27680453E-27, 9.27680453E-27, -1.60235715E-26, ] force_length_stats: {min: 2.07092503E-26, max: 2.07092503E-26, mean: 2.07092503E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.73538471 2 2.00000 1.80141378 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.002500000000 0.002500000000 0.002500000000 0.252500000000 0.252500000000 0.252500000000 rms dE/dt= 8.1135E-26; max dE/dt= 1.5510E-25; dE/dt below (all hartree) 1 -0.000000000000 -0.000000000000 0.000000000000 2 -0.000000000000 0.000000000000 -0.000000000000 cartesian coordinates (angstrom) at end: 1 0.01351650885041 0.01351650885041 0.01351650885041 2 1.36516739389142 1.36516739389142 1.36516739389142 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 1.1956491E-26 1.6023571E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 6.1482745E-25 8.2396510E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS261_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 261, } comment : Components of total free energy in Hartree kinetic : 3.18176364412000E+00 hartree : 5.97095313889720E-01 xc : -3.56480320076872E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847501605E+00 non_local_psp : 1.93578749093450E+00 total_energy : -8.74852102514403E+00 total_energy_eV : -2.38059363822475E+02 band_energy : 4.07197782099801E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380964E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380964E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380964E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329792E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329792E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329792E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 262 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 262, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 252. mkfilename : getden/=0, take file _DEN from output of DATASET 261. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS252_WFK ================================================================================ prteigrs : about to open file t34o_DS262_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.30E-13 2.32E-13 9.56E-13 6.84E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.77E-14 2.95E-13 2.22E-13 3.90E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.75E-13 3.53E-14 3.53E-14 1.57E-13 3.55E-14 3.55E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 262, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.563E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 2.5000E-03, 2.5000E-03, 2.5000E-03, Si] - [ 2.5250E-01, 2.5250E-01, 2.5250E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.73538471 2 2.00000 1.80141378 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 32.969E-14; max= 95.629E-14 reduced coordinates (array xred) for 2 atoms 0.002500000000 0.002500000000 0.002500000000 0.252500000000 0.252500000000 0.252500000000 cartesian coordinates (angstrom) at end: 1 0.01351650885041 0.01351650885041 0.01351650885041 2 1.36516739389142 1.36516739389142 1.36516739389142 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS262_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 271 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 271, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 261. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS261_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 271, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210251472 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210251473 -8.704E-14 1.073E-19 9.751E-13 ETOT 3 -8.7485210251473 0.000E+00 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 0.000E+00 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380960E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380960E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380960E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 271, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380960E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380960E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380960E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 2.6000E-03, 2.6000E-03, 2.6000E-03, Si] - [ 2.5260E-01, 2.5260E-01, 2.5260E-01, Si] cartesian_forces: # hartree/bohr - [ 5.90342106E-27, 4.21672933E-27, -2.53003760E-27, ] - [ -5.90342106E-27, -4.21672933E-27, 2.53003760E-27, ] force_length_stats: {min: 7.68324650E-27, max: 7.68324650E-27, mean: 7.68324650E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75497669 2 2.00000 1.80142939 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.002600000000 0.002600000000 0.002600000000 0.252600000000 0.252600000000 0.252600000000 rms dE/dt= 6.9290E-26; max dE/dt= 6.8932E-26; dE/dt below (all hartree) 1 0.000000000000 -0.000000000000 -0.000000000000 2 0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.01405716920443 0.01405716920443 0.01405716920443 2 1.36570805424543 1.36570805424543 1.36570805424543 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 4.4359244E-27 5.9034211E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 2.2810439E-25 3.0356609E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS271_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 271, } comment : Components of total free energy in Hartree kinetic : 3.18176364413419E+00 hartree : 5.97095313890310E-01 xc : -3.56480320077468E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847507795E+00 non_local_psp : 1.93578749098432E+00 total_energy : -8.74852102514728E+00 total_energy_eV : -2.38059363822563E+02 band_energy : 4.07197782092971E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380960E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380960E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380960E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329791E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329791E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329791E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 272 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 272, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 262. mkfilename : getden/=0, take file _DEN from output of DATASET 271. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS262_WFK ================================================================================ prteigrs : about to open file t34o_DS272_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.30E-13 2.32E-13 9.82E-13 6.81E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.77E-14 2.95E-13 2.22E-13 3.89E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.69E-13 3.53E-14 3.53E-14 1.57E-13 3.54E-14 3.54E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 272, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.820E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 2.6000E-03, 2.6000E-03, 2.6000E-03, Si] - [ 2.5260E-01, 2.5260E-01, 2.5260E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75497669 2 2.00000 1.80142939 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 33.078E-14; max= 98.196E-14 reduced coordinates (array xred) for 2 atoms 0.002600000000 0.002600000000 0.002600000000 0.252600000000 0.252600000000 0.252600000000 cartesian coordinates (angstrom) at end: 1 0.01405716920443 0.01405716920443 0.01405716920443 2 1.36570805424543 1.36570805424543 1.36570805424543 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS272_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 281 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 281, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 271. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS271_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 281, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210251509 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210251510 -9.948E-14 1.073E-19 9.751E-13 ETOT 3 -8.7485210251510 1.066E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.066E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380956E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380956E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380956E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 281, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 1.066E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380956E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380956E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380956E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 2.7000E-03, 2.7000E-03, 2.7000E-03, Si] - [ 2.5270E-01, 2.5270E-01, 2.5270E-01, Si] cartesian_forces: # hartree/bohr - [ -8.43345866E-27, 1.68669173E-27, 1.01201504E-26, ] - [ 8.43345866E-27, -1.68669173E-27, -1.01201504E-26, ] force_length_stats: {min: 1.32810240E-26, max: 1.32810240E-26, mean: 1.32810240E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75499313 2 2.00000 1.80144387 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.002700000000 0.002700000000 0.002700000000 0.252700000000 0.252700000000 0.252700000000 rms dE/dt= 4.5594E-26; max dE/dt= 3.4466E-26; dE/dt below (all hartree) 1 -0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 -0.000000000000 cartesian coordinates (angstrom) at end: 1 0.01459782955844 0.01459782955844 0.01459782955844 2 1.36624871459945 1.36624871459945 1.36624871459945 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 7.6678028E-27 1.0120150E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 3.9429424E-25 5.2039901E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS281_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 281, } comment : Components of total free energy in Hartree kinetic : 3.18176364414856E+00 hartree : 5.97095313890900E-01 xc : -3.56480320078116E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847514072E+00 non_local_psp : 1.93578749103489E+00 total_energy : -8.74852102515101E+00 total_energy_eV : -2.38059363822665E+02 band_energy : 4.07197782085857E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380956E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380956E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380956E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329789E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329789E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329789E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 282 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 282, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 272. mkfilename : getden/=0, take file _DEN from output of DATASET 281. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS272_WFK ================================================================================ prteigrs : about to open file t34o_DS282_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.30E-13 2.32E-13 6.38E-14 6.76E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.76E-14 2.95E-13 2.22E-13 3.89E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.64E-13 3.53E-14 3.53E-14 1.57E-13 3.54E-14 3.54E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 282, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 2.7000E-03, 2.7000E-03, 2.7000E-03, Si] - [ 2.5270E-01, 2.5270E-01, 2.5270E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75499313 2 2.00000 1.80144387 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 27.948E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.002700000000 0.002700000000 0.002700000000 0.252700000000 0.252700000000 0.252700000000 cartesian coordinates (angstrom) at end: 1 0.01459782955844 0.01459782955844 0.01459782955844 2 1.36624871459945 1.36624871459945 1.36624871459945 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS282_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 291 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 291, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 281. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS281_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 291, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210251547 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210251548 -9.415E-14 1.073E-19 9.751E-13 ETOT 3 -8.7485210251548 1.776E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.776E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380955E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380955E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380955E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 291, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 1.776E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380955E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380955E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380955E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 2.8000E-03, 2.8000E-03, 2.8000E-03, Si] - [ 2.5280E-01, 2.5280E-01, 2.5280E-01, Si] cartesian_forces: # hartree/bohr - [ 1.29736346E-44, 1.68669173E-27, -1.29736346E-44, ] - [ -1.29736346E-44, -1.68669173E-27, 1.29736346E-44, ] force_length_stats: {min: 1.68669173E-27, max: 1.68669173E-27, mean: 1.68669173E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75500845 2 2.00000 1.80145720 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.002800000000 0.002800000000 0.002800000000 0.252800000000 0.252800000000 0.252800000000 rms dE/dt= 9.9494E-27; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000000000 0.000000000000 -0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.01513848991246 0.01513848991246 0.01513848991246 2 1.36678937495347 1.36678937495347 1.36678937495347 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 9.7381193E-28 1.6866917E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 5.0075418E-26 8.6733169E-26 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS291_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 291, } comment : Components of total free energy in Hartree kinetic : 3.18176364416308E+00 hartree : 5.97095313891479E-01 xc : -3.56480320078768E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847520435E+00 non_local_psp : 1.93578749108619E+00 total_energy : -8.74852102515476E+00 total_energy_eV : -2.38059363822767E+02 band_energy : 4.07197782078610E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380955E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380955E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380955E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329789E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329789E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329789E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 292 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 292, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 282. mkfilename : getden/=0, take file _DEN from output of DATASET 291. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS282_WFK ================================================================================ prteigrs : about to open file t34o_DS292_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 7.82E-14 6.65E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.76E-14 2.95E-13 2.22E-13 3.89E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.60E-13 3.53E-14 3.53E-14 1.57E-13 3.54E-14 3.53E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 292, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 2.8000E-03, 2.8000E-03, 2.8000E-03, Si] - [ 2.5280E-01, 2.5280E-01, 2.5280E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75500845 2 2.00000 1.80145720 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 28.002E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.002800000000 0.002800000000 0.002800000000 0.252800000000 0.252800000000 0.252800000000 cartesian coordinates (angstrom) at end: 1 0.01513848991246 0.01513848991246 0.01513848991246 2 1.36678937495347 1.36678937495347 1.36678937495347 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS292_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 301 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 301, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 291. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS291_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 301, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210251585 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210251586 -1.137E-13 1.073E-19 9.751E-13 ETOT 3 -8.7485210251586 3.020E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 3.020E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380954E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380954E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380954E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 301, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 3.020E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380954E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380954E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380954E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 2.9000E-03, 2.9000E-03, 2.9000E-03, Si] - [ 2.5290E-01, 2.5290E-01, 2.5290E-01, Si] cartesian_forces: # hartree/bohr - [ 7.59011280E-27, 7.59011280E-27, -1.93969549E-26, ] - [ -7.59011280E-27, -7.59011280E-27, 1.93969549E-26, ] force_length_stats: {min: 2.21689306E-26, max: 2.21689306E-26, mean: 2.21689306E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75502264 2 2.00000 1.80146939 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.002900000000 0.002900000000 0.002900000000 0.252900000000 0.252900000000 0.252900000000 rms dE/dt= 6.7113E-26; max dE/dt= 6.8932E-26; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 -0.000000000000 2 -0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.01567915026648 0.01567915026648 0.01567915026648 2 1.36733003530748 1.36733003530748 1.36733003530748 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.2799238E-26 1.9396955E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 6.5816323E-25 9.9743144E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS301_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 301, } comment : Components of total free energy in Hartree kinetic : 3.18176364417775E+00 hartree : 5.97095313892068E-01 xc : -3.56480320079429E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847526867E+00 non_local_psp : 1.93578749113805E+00 total_energy : -8.74852102515857E+00 total_energy_eV : -2.38059363822870E+02 band_energy : 4.07197782071191E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380954E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380954E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380954E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329789E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329789E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329789E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 302 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 302, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 292. mkfilename : getden/=0, take file _DEN from output of DATASET 301. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS292_WFK ================================================================================ prteigrs : about to open file t34o_DS302_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 1.08E-13 6.41E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.76E-14 2.95E-13 2.22E-13 3.89E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.56E-13 3.52E-14 3.52E-14 1.57E-13 3.53E-14 3.53E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 302, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 2.9000E-03, 2.9000E-03, 2.9000E-03, Si] - [ 2.5290E-01, 2.5290E-01, 2.5290E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75502264 2 2.00000 1.80146939 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 28.143E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.002900000000 0.002900000000 0.002900000000 0.252900000000 0.252900000000 0.252900000000 cartesian coordinates (angstrom) at end: 1 0.01567915026648 0.01567915026648 0.01567915026648 2 1.36733003530748 1.36733003530748 1.36733003530748 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS302_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 311 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 311, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 301. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS301_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 311, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210251632 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210251633 -1.030E-13 1.073E-19 9.751E-13 ETOT 3 -8.7485210251633 1.599E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.599E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380956E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380956E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380956E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 311, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 1.599E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380956E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380956E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380956E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 3.0000E-03, 3.0000E-03, 3.0000E-03, Si] - [ 2.5300E-01, 2.5300E-01, 2.5300E-01, Si] cartesian_forces: # hartree/bohr - [ 9.27680453E-27, 4.21672933E-27, -1.60235715E-26, ] - [ -9.27680453E-27, -4.21672933E-27, 1.60235715E-26, ] force_length_stats: {min: 1.89893326E-26, max: 1.89893326E-26, mean: 1.89893326E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75503569 2 2.00000 1.80148045 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.003000000000 0.003000000000 0.003000000000 0.253000000000 0.253000000000 0.253000000000 rms dE/dt= 6.0110E-26; max dE/dt= 6.8932E-26; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 -0.000000000000 2 -0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.01621981062049 0.01621981062049 0.01621981062049 2 1.36787069566150 1.36787069566150 1.36787069566150 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.0963496E-26 1.6023571E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 5.6376560E-25 8.2396510E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS311_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 311, } comment : Components of total free energy in Hartree kinetic : 3.18176364419256E+00 hartree : 5.97095313892662E-01 xc : -3.56480320080183E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847533378E+00 non_local_psp : 1.93578749119059E+00 total_energy : -8.74852102516328E+00 total_energy_eV : -2.38059363822999E+02 band_energy : 4.07197782063521E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380956E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380956E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380956E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329789E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329789E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329789E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 312 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 312, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 302. mkfilename : getden/=0, take file _DEN from output of DATASET 311. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS302_WFK ================================================================================ prteigrs : about to open file t34o_DS312_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 1.81E-13 5.72E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.75E-14 2.95E-13 2.22E-13 3.89E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.52E-13 3.52E-14 3.52E-14 1.57E-13 3.53E-14 3.53E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 312, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 3.0000E-03, 3.0000E-03, 3.0000E-03, Si] - [ 2.5300E-01, 2.5300E-01, 2.5300E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75503569 2 2.00000 1.80148045 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 28.527E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.003000000000 0.003000000000 0.003000000000 0.253000000000 0.253000000000 0.253000000000 cartesian coordinates (angstrom) at end: 1 0.01621981062049 0.01621981062049 0.01621981062049 2 1.36787069566150 1.36787069566150 1.36787069566150 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS312_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 321 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 321, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 311. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS311_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 321, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210251676 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210251676 -6.573E-14 1.073E-19 9.751E-13 ETOT 3 -8.7485210251676 -1.776E-15 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.776E-15 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380957E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380957E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380957E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 321, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -1.776E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380957E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380957E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380957E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 3.1000E-03, 3.1000E-03, 3.1000E-03, Si] - [ 2.5310E-01, 2.5310E-01, 2.5310E-01, Si] cartesian_forces: # hartree/bohr - [ -7.59011280E-27, -1.77102632E-26, -7.59011280E-27, ] - [ 7.59011280E-27, 1.77102632E-26, 7.59011280E-27, ] force_length_stats: {min: 2.07092503E-26, max: 2.07092503E-26, mean: 2.07092503E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75504762 2 2.00000 1.80149037 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.003100000000 0.003100000000 0.003100000000 0.253100000000 0.253100000000 0.253100000000 rms dE/dt= 1.5333E-25; max dE/dt= 2.2403E-25; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 -0.000000000000 0.000000000000 -0.000000000000 cartesian coordinates (angstrom) at end: 1 0.01676047097451 0.01676047097451 0.01676047097451 2 1.36841135601552 1.36841135601552 1.36841135601552 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 1.1956491E-26 1.7710263E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 6.1482745E-25 9.1069827E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS321_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 321, } comment : Components of total free energy in Hartree kinetic : 3.18176364420744E+00 hartree : 5.97095313893219E-01 xc : -3.56480320080905E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847539933E+00 non_local_psp : 1.93578749124354E+00 total_energy : -8.74852102516765E+00 total_energy_eV : -2.38059363823118E+02 band_energy : 4.07197782055755E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380957E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380957E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380957E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329790E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329790E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329790E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 322 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 322, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 312. mkfilename : getden/=0, take file _DEN from output of DATASET 321. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS312_WFK ================================================================================ prteigrs : about to open file t34o_DS322_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 3.58E-13 3.94E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.75E-14 2.95E-13 2.22E-13 3.89E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.49E-13 3.52E-14 3.52E-14 1.57E-13 3.52E-14 3.52E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 322, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 3.1000E-03, 3.1000E-03, 3.1000E-03, Si] - [ 2.5310E-01, 2.5310E-01, 2.5310E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75504762 2 2.00000 1.80149037 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 29.495E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.003100000000 0.003100000000 0.003100000000 0.253100000000 0.253100000000 0.253100000000 cartesian coordinates (angstrom) at end: 1 0.01676047097451 0.01676047097451 0.01676047097451 2 1.36841135601552 1.36841135601552 1.36841135601552 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS322_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 331 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 331, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 321. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS321_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 331, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210251721 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210251722 -7.994E-14 1.073E-19 9.751E-13 ETOT 3 -8.7485210251722 -1.776E-15 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.776E-15 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380955E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380955E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380955E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 331, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -1.776E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380955E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380955E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380955E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 3.2000E-03, 3.2000E-03, 3.2000E-03, Si] - [ 2.5320E-01, 2.5320E-01, 2.5320E-01, Si] cartesian_forces: # hartree/bohr - [ -1.77102632E-26, 7.59011280E-27, -8.43345866E-28, ] - [ 1.77102632E-26, -7.59011280E-27, 8.43345866E-28, ] force_length_stats: {min: 1.92866396E-26, max: 1.92866396E-26, mean: 1.92866396E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75505840 2 2.00000 1.80149915 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.003200000000 0.003200000000 0.003200000000 0.253200000000 0.253200000000 0.253200000000 rms dE/dt= 1.0646E-25; max dE/dt= 6.8932E-26; dE/dt below (all hartree) 1 0.000000000000 -0.000000000000 -0.000000000000 2 0.000000000000 -0.000000000000 -0.000000000000 cartesian coordinates (angstrom) at end: 1 0.01730113132852 0.01730113132852 0.01730113132852 2 1.36895201636953 1.36895201636953 1.36895201636953 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.1135147E-26 1.7710263E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 5.7259221E-25 9.1069827E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS331_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 331, } comment : Components of total free energy in Hartree kinetic : 3.18176364422241E+00 hartree : 5.97095313893772E-01 xc : -3.56480320081643E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847546532E+00 non_local_psp : 1.93578749129687E+00 total_energy : -8.74852102517218E+00 total_energy_eV : -2.38059363823241E+02 band_energy : 4.07197782047851E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380955E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380955E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380955E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329789E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329789E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329789E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 332 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 332, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 322. mkfilename : getden/=0, take file _DEN from output of DATASET 331. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS322_WFK ================================================================================ prteigrs : about to open file t34o_DS332_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 5.45E-13 2.01E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.75E-14 2.95E-13 2.22E-13 3.89E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.46E-13 3.52E-14 3.52E-14 1.57E-13 3.52E-14 3.52E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 332, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 3.2000E-03, 3.2000E-03, 3.2000E-03, Si] - [ 2.5320E-01, 2.5320E-01, 2.5320E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75505840 2 2.00000 1.80149915 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 30.517E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.003200000000 0.003200000000 0.003200000000 0.253200000000 0.253200000000 0.253200000000 cartesian coordinates (angstrom) at end: 1 0.01730113132852 0.01730113132852 0.01730113132852 2 1.36895201636953 1.36895201636953 1.36895201636953 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS332_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 341 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 341, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 331. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS331_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 341, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210251770 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210251771 -7.816E-14 1.073E-19 9.751E-13 ETOT 3 -8.7485210251771 -8.882E-15 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 8.882E-15 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380954E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380954E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380954E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 341, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -8.882E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380954E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380954E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380954E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 3.3000E-03, 3.3000E-03, 3.3000E-03, Si] - [ 2.5330E-01, 2.5330E-01, 2.5330E-01, Si] cartesian_forces: # hartree/bohr - [ 1.01201504E-26, -5.06007520E-27, -3.37338346E-27, ] - [ -1.01201504E-26, 5.06007520E-27, 3.37338346E-27, ] force_length_stats: {min: 1.18068421E-26, max: 1.18068421E-26, mean: 1.18068421E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75506805 2 2.00000 1.80150680 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.003300000000 0.003300000000 0.003300000000 0.253300000000 0.253300000000 0.253300000000 rms dE/dt= 4.9747E-26; max dE/dt= 8.6165E-26; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 -0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.01784179168254 0.01784179168254 0.01784179168254 2 1.36949267672355 1.36949267672355 1.36949267672355 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 6.8166835E-27 1.0120150E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 3.5052793E-25 5.2039901E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS341_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 341, } comment : Components of total free energy in Hartree kinetic : 3.18176364423745E+00 hartree : 5.97095313894330E-01 xc : -3.56480320082424E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847553184E+00 non_local_psp : 1.93578749135067E+00 total_energy : -8.74852102517711E+00 total_energy_eV : -2.38059363823375E+02 band_energy : 4.07197782039804E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380954E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380954E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380954E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329789E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329789E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329789E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 342 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 342, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 332. mkfilename : getden/=0, take file _DEN from output of DATASET 341. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS332_WFK ================================================================================ prteigrs : about to open file t34o_DS342_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.25E-13 1.12E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.75E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.43E-13 3.52E-14 3.52E-14 1.57E-13 3.52E-14 3.52E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 342, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 3.3000E-03, 3.3000E-03, 3.3000E-03, Si] - [ 2.5330E-01, 2.5330E-01, 2.5330E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75506805 2 2.00000 1.80150680 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 30.946E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.003300000000 0.003300000000 0.003300000000 0.253300000000 0.253300000000 0.253300000000 cartesian coordinates (angstrom) at end: 1 0.01784179168254 0.01784179168254 0.01784179168254 2 1.36949267672355 1.36949267672355 1.36949267672355 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS342_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 351 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 351, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 341. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS341_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 351, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210251826 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210251827 -7.105E-14 1.074E-19 9.751E-13 ETOT 3 -8.7485210251827 -1.599E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.599E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380952E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380952E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380952E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 351, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -1.599E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380952E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380952E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380952E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 3.4000E-03, 3.4000E-03, 3.4000E-03, Si] - [ 2.5340E-01, 2.5340E-01, 2.5340E-01, Si] cartesian_forces: # hartree/bohr - [ -6.32509400E-27, 8.85513159E-27, -8.01178573E-27, ] - [ 6.32509400E-27, -8.85513159E-27, 8.01178573E-27, ] force_length_stats: {min: 1.35132853E-26, max: 1.35132853E-26, mean: 1.35132853E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75507656 2 2.00000 1.77260624 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.003400000000 0.003400000000 0.003400000000 0.253400000000 0.253400000000 0.253400000000 rms dE/dt= 9.3002E-26; max dE/dt= 2.1541E-25; dE/dt below (all hartree) 1 -0.000000000000 0.000000000000 -0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.01838245203656 0.01838245203656 0.01838245203656 2 1.37003333707757 1.37003333707756 1.37003333707757 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 7.8018989E-27 8.8551316E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 4.0118974E-25 4.5534914E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS351_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 351, } comment : Components of total free energy in Hartree kinetic : 3.18176364425257E+00 hartree : 5.97095313894898E-01 xc : -3.56480320083270E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847559871E+00 non_local_psp : 1.93578749140474E+00 total_energy : -8.74852102518267E+00 total_energy_eV : -2.38059363823526E+02 band_energy : 4.07197782031525E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380952E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380952E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380952E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329788E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329788E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329788E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 352 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 352, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 342. mkfilename : getden/=0, take file _DEN from output of DATASET 351. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS342_WFK ================================================================================ prteigrs : about to open file t34o_DS352_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.54E-13 7.63E-14 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.74E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.41E-13 3.52E-14 3.52E-14 1.57E-13 3.52E-14 3.52E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 352, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 3.4000E-03, 3.4000E-03, 3.4000E-03, Si] - [ 2.5340E-01, 2.5340E-01, 2.5340E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75507656 2 2.00000 1.77260624 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.094E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.003400000000 0.003400000000 0.003400000000 0.253400000000 0.253400000000 0.253400000000 cartesian coordinates (angstrom) at end: 1 0.01838245203656 0.01838245203656 0.01838245203656 2 1.37003333707757 1.37003333707756 1.37003333707757 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS352_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 361 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 361, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 351. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS351_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 361, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210251883 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210251884 -7.105E-14 1.074E-19 9.751E-13 ETOT 3 -8.7485210251885 -5.507E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 5.507E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380954E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380954E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380954E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 361, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -5.507E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380954E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380954E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380954E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 3.5000E-03, 3.5000E-03, 3.5000E-03, Si] - [ 2.5350E-01, 2.5350E-01, 2.5350E-01, Si] cartesian_forces: # hartree/bohr - [ -2.53003760E-27, -1.68669173E-27, 9.27680453E-27, ] - [ 2.53003760E-27, 1.68669173E-27, -9.27680453E-27, ] force_length_stats: {min: 9.76243420E-27, max: 9.76243420E-27, mean: 9.76243420E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75508393 2 2.00000 1.77260687 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.003500000000 0.003500000000 0.003500000000 0.253500000000 0.253500000000 0.253500000000 rms dE/dt= 4.9995E-26; max dE/dt= 6.8932E-26; dE/dt below (all hartree) 1 -0.000000000000 -0.000000000000 -0.000000000000 2 0.000000000000 0.000000000000 -0.000000000000 cartesian coordinates (angstrom) at end: 1 0.01892311239057 0.01892311239057 0.01892311239057 2 1.37057399743158 1.37057399743158 1.37057399743158 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 5.6363440E-27 9.2768045E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 2.8983244E-25 4.7703243E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS361_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 361, } comment : Components of total free energy in Hartree kinetic : 3.18176364426772E+00 hartree : 5.97095313895449E-01 xc : -3.56480320084137E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847566578E+00 non_local_psp : 1.93578749145900E+00 total_energy : -8.74852102518846E+00 total_energy_eV : -2.38059363823684E+02 band_energy : 4.07197782023138E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380954E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380954E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380954E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329789E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329789E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329789E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 362 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 362, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 352. mkfilename : getden/=0, take file _DEN from output of DATASET 361. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS352_WFK ================================================================================ prteigrs : about to open file t34o_DS362_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.67E-13 5.95E-14 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.74E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.39E-13 3.52E-14 3.52E-14 1.57E-13 3.51E-14 3.51E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 362, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 3.5000E-03, 3.5000E-03, 3.5000E-03, Si] - [ 2.5350E-01, 2.5350E-01, 2.5350E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75508393 2 2.00000 1.77260687 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.153E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.003500000000 0.003500000000 0.003500000000 0.253500000000 0.253500000000 0.253500000000 cartesian coordinates (angstrom) at end: 1 0.01892311239057 0.01892311239057 0.01892311239057 2 1.37057399743158 1.37057399743158 1.37057399743158 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS362_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 371 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 371, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 361. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS361_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 371, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210251939 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210251940 -8.704E-14 1.074E-19 9.751E-13 ETOT 3 -8.7485210251940 0.000E+00 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 0.000E+00 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380956E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380956E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380956E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 371, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380956E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380956E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380956E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 3.6000E-03, 3.6000E-03, 3.6000E-03, Si] - [ 2.5360E-01, 2.5360E-01, 2.5360E-01, Si] cartesian_forces: # hartree/bohr - [ -2.53003760E-27, 5.90342106E-27, -6.74676693E-27, ] - [ 2.53003760E-27, -5.90342106E-27, 6.74676693E-27, ] force_length_stats: {min: 9.31505955E-27, max: 9.31505955E-27, mean: 9.31505955E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75509015 2 2.00000 1.77260640 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.003600000000 0.003600000000 0.003600000000 0.253600000000 0.253600000000 0.253600000000 rms dE/dt= 7.3955E-26; max dE/dt= 7.7548E-26; dE/dt below (all hartree) 1 0.000000000000 -0.000000000000 -0.000000000000 2 0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.01946377274459 0.01946377274459 0.01946377274459 2 1.37111465778560 1.37111465778560 1.37111465778560 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 5.3780521E-27 6.7467669E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 2.7655054E-25 3.4693268E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS371_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 371, } comment : Components of total free energy in Hartree kinetic : 3.18176364428286E+00 hartree : 5.97095313895985E-01 xc : -3.56480320084984E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847573295E+00 non_local_psp : 1.93578749151341E+00 total_energy : -8.74852102519401E+00 total_energy_eV : -2.38059363823835E+02 band_energy : 4.07197782014689E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380956E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380956E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380956E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329789E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329789E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329789E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 372 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 372, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 362. mkfilename : getden/=0, take file _DEN from output of DATASET 371. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS362_WFK ================================================================================ prteigrs : about to open file t34o_DS372_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.73E-13 5.05E-14 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.74E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.37E-13 3.52E-14 3.52E-14 1.57E-13 3.51E-14 3.51E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 372, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 3.6000E-03, 3.6000E-03, 3.6000E-03, Si] - [ 2.5360E-01, 2.5360E-01, 2.5360E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75509015 2 2.00000 1.77260640 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.178E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.003600000000 0.003600000000 0.003600000000 0.253600000000 0.253600000000 0.253600000000 cartesian coordinates (angstrom) at end: 1 0.01946377274459 0.01946377274459 0.01946377274459 2 1.37111465778560 1.37111465778560 1.37111465778560 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS372_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 381 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 381, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 371. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS371_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 381, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210251999 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210252000 -1.030E-13 1.074E-19 9.751E-13 ETOT 3 -8.7485210252000 -5.329E-15 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 5.329E-15 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380953E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380953E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380953E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 381, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -5.329E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380953E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380953E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380953E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 3.7000E-03, 3.7000E-03, 3.7000E-03, Si] - [ 2.5370E-01, 2.5370E-01, 2.5370E-01, Si] cartesian_forces: # hartree/bohr - [ 8.43345866E-28, -8.43345866E-27, 1.26501880E-26, ] - [ -8.43345866E-28, 8.43345866E-27, -1.26501880E-26, ] force_length_stats: {min: 1.52270061E-26, max: 1.52270061E-26, mean: 1.52270061E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75509523 2 2.00000 1.77260482 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.003700000000 0.003700000000 0.003700000000 0.253700000000 0.253700000000 0.253700000000 rms dE/dt= 5.7371E-26; max dE/dt= 6.8932E-26; dE/dt below (all hartree) 1 0.000000000000 -0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 -0.000000000000 cartesian coordinates (angstrom) at end: 1 0.02000443309861 0.02000443309861 0.02000443309861 2 1.37165531813961 1.37165531813961 1.37165531813961 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 0.00000000000000 2 -0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 8.7913160E-27 1.2650188E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 0.00000000000000 2 -0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 4.5206761E-25 6.5049877E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS381_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 381, } comment : Components of total free energy in Hartree kinetic : 3.18176364429804E+00 hartree : 5.97095313896548E-01 xc : -3.56480320085875E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847580032E+00 non_local_psp : 1.93578749156795E+00 total_energy : -8.74852102520002E+00 total_energy_eV : -2.38059363823998E+02 band_energy : 4.07197782006169E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380953E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380953E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380953E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329788E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329788E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329788E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 382 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 382, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 372. mkfilename : getden/=0, take file _DEN from output of DATASET 381. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS372_WFK ================================================================================ prteigrs : about to open file t34o_DS382_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.77E-13 9.94E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.74E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.35E-13 3.52E-14 3.52E-14 1.57E-13 3.51E-14 3.51E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 382, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 3.7000E-03, 3.7000E-03, 3.7000E-03, Si] - [ 2.5370E-01, 2.5370E-01, 2.5370E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75509523 2 2.00000 1.77260482 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.189E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.003700000000 0.003700000000 0.003700000000 0.253700000000 0.253700000000 0.253700000000 cartesian coordinates (angstrom) at end: 1 0.02000443309861 0.02000443309861 0.02000443309861 2 1.37165531813961 1.37165531813961 1.37165531813961 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS382_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 391 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 391, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 381. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS381_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 391, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210252056 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210252057 -9.415E-14 1.074E-19 9.751E-13 ETOT 3 -8.7485210252057 1.776E-15 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.776E-15 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380948E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380948E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380948E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 391, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 1.776E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380948E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380948E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380948E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 3.8000E-03, 3.8000E-03, 3.8000E-03, Si] - [ 2.5380E-01, 2.5380E-01, 2.5380E-01, Si] cartesian_forces: # hartree/bohr - [ -2.23486655E-26, 6.32509400E-27, 5.48174813E-27, ] - [ 2.23486655E-26, -6.32509400E-27, -5.48174813E-27, ] force_length_stats: {min: 2.38646019E-26, max: 2.38646019E-26, mean: 2.38646019E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.70843783 2 2.00000 1.77260215 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.003800000000 0.003800000000 0.003800000000 0.253800000000 0.253800000000 0.253800000000 rms dE/dt= 1.3845E-25; max dE/dt= 2.3264E-25; dE/dt below (all hartree) 1 -0.000000000000 0.000000000000 0.000000000000 2 -0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.02054509345262 0.02054509345262 0.02054509345262 2 1.37219597849363 1.37219597849363 1.37219597849363 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.3778234E-26 2.2348665E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 7.0850524E-25 1.1492145E-24 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS391_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 391, } comment : Components of total free energy in Hartree kinetic : 3.18176364431320E+00 hartree : 5.97095313897107E-01 xc : -3.56480320086732E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847586764E+00 non_local_psp : 1.93578749162245E+00 total_energy : -8.74852102520567E+00 total_energy_eV : -2.38059363824152E+02 band_energy : 4.07197781997669E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380948E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380948E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380948E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329787E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329787E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329787E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 392 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 392, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 382. mkfilename : getden/=0, take file _DEN from output of DATASET 391. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS382_WFK ================================================================================ prteigrs : about to open file t34o_DS392_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.78E-13 4.43E-14 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.74E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.34E-13 3.52E-14 3.52E-14 1.57E-13 3.51E-14 3.51E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 392, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 3.8000E-03, 3.8000E-03, 3.8000E-03, Si] - [ 2.5380E-01, 2.5380E-01, 2.5380E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.70843783 2 2.00000 1.77260215 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.187E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.003800000000 0.003800000000 0.003800000000 0.253800000000 0.253800000000 0.253800000000 cartesian coordinates (angstrom) at end: 1 0.02054509345262 0.02054509345262 0.02054509345262 2 1.37219597849363 1.37219597849363 1.37219597849363 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS392_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 401 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 401, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 391. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS391_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 401, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210252121 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210252122 -9.415E-14 1.074E-19 9.751E-13 ETOT 3 -8.7485210252122 -1.243E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.243E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380945E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380945E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380945E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 401, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -1.243E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380945E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380945E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380945E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 3.9000E-03, 3.9000E-03, 3.9000E-03, Si] - [ 2.5390E-01, 2.5390E-01, 2.5390E-01, Si] cartesian_forces: # hartree/bohr - [ 6.32509400E-28, 6.95760340E-27, -1.66560809E-26, ] - [ -6.32509400E-28, -6.95760340E-27, 1.66560809E-26, ] force_length_stats: {min: 1.80619308E-26, max: 1.80619308E-26, mean: 1.80619308E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.70842741 2 2.00000 1.77259837 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.003900000000 0.003900000000 0.003900000000 0.253900000000 0.253900000000 0.253900000000 rms dE/dt= 1.1159E-25; max dE/dt= 2.3264E-25; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 -0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.02108575380664 0.02108575380664 0.02108575380664 2 1.37273663884765 1.37273663884765 1.37273663884765 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.0428061E-26 1.6656081E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 5.3623239E-25 8.5649004E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS401_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 401, } comment : Components of total free energy in Hartree kinetic : 3.18176364432836E+00 hartree : 5.97095313897682E-01 xc : -3.56480320087681E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847593494E+00 non_local_psp : 1.93578749167694E+00 total_energy : -8.74852102521223E+00 total_energy_eV : -2.38059363824331E+02 band_energy : 4.07197781988926E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380945E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380945E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380945E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329786E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329786E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329786E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 402 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 402, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 392. mkfilename : getden/=0, take file _DEN from output of DATASET 401. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS392_WFK ================================================================================ prteigrs : about to open file t34o_DS402_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.81E-13 9.50E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.74E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.32E-13 3.52E-14 3.52E-14 1.57E-13 3.51E-14 3.51E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 402, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 3.9000E-03, 3.9000E-03, 3.9000E-03, Si] - [ 2.5390E-01, 2.5390E-01, 2.5390E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.70842741 2 2.00000 1.77259837 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.194E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.003900000000 0.003900000000 0.003900000000 0.253900000000 0.253900000000 0.253900000000 cartesian coordinates (angstrom) at end: 1 0.02108575380664 0.02108575380664 0.02108575380664 2 1.37273663884765 1.37273663884765 1.37273663884765 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS402_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 411 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 411, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 401. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS401_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 411, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210252187 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210252188 -1.030E-13 1.074E-19 9.751E-13 ETOT 3 -8.7485210252188 1.776E-15 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.776E-15 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380946E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380946E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380946E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 411, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 1.776E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380946E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380946E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380946E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 4.0000E-03, 4.0000E-03, 4.0000E-03, Si] - [ 2.5400E-01, 2.5400E-01, 2.5400E-01, Si] cartesian_forces: # hartree/bohr - [ 6.43051223E-27, -5.27091166E-28, -5.16549343E-27, ] - [ -6.43051223E-27, 5.27091166E-28, 5.16549343E-27, ] force_length_stats: {min: 8.26508530E-27, max: 8.26508530E-27, mean: 8.26508530E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.70841596 2 2.00000 1.77259349 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.004000000000 0.004000000000 0.004000000000 0.254000000000 0.254000000000 0.254000000000 rms dE/dt= 5.4132E-26; max dE/dt= 6.8932E-26; dE/dt below (all hartree) 1 -0.000000000000 0.000000000000 0.000000000000 2 -0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.02162641416066 0.02162641416066 0.02162641416066 2 1.37327729920166 1.37327729920166 1.37327729920166 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 4.7718492E-27 6.4305122E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 2.4537833E-25 3.3067021E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS411_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 411, } comment : Components of total free energy in Hartree kinetic : 3.18176364434346E+00 hartree : 5.97095313898248E-01 xc : -3.56480320088629E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847600207E+00 non_local_psp : 1.93578749173134E+00 total_energy : -8.74852102521879E+00 total_energy_eV : -2.38059363824509E+02 band_energy : 4.07197781980257E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380946E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380946E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380946E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329786E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329786E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329786E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 412 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 412, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 402. mkfilename : getden/=0, take file _DEN from output of DATASET 411. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS402_WFK ================================================================================ prteigrs : about to open file t34o_DS412_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.81E-13 9.93E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.74E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.31E-13 3.52E-14 3.52E-14 1.57E-13 3.51E-14 3.51E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 412, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 4.0000E-03, 4.0000E-03, 4.0000E-03, Si] - [ 2.5400E-01, 2.5400E-01, 2.5400E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.70841596 2 2.00000 1.77259349 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.190E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.004000000000 0.004000000000 0.004000000000 0.254000000000 0.254000000000 0.254000000000 cartesian coordinates (angstrom) at end: 1 0.02162641416066 0.02162641416066 0.02162641416066 2 1.37327729920166 1.37327729920166 1.37327729920166 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS412_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 421 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 421, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 411. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS411_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 421, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210252251 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210252252 -1.048E-13 1.074E-19 9.751E-13 ETOT 3 -8.7485210252252 -8.882E-15 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 8.882E-15 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380943E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380943E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380943E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 421, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -8.882E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380943E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380943E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380943E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 4.1000E-03, 4.1000E-03, 4.1000E-03, Si] - [ 2.5410E-01, 2.5410E-01, 2.5410E-01, Si] cartesian_forces: # hartree/bohr - [ -2.11890649E-26, 1.63398262E-26, -1.21230968E-26, ] - [ 2.11890649E-26, -1.63398262E-26, 1.21230968E-26, ] force_length_stats: {min: 2.93757701E-26, max: 2.93757701E-26, mean: 2.93757701E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.70840345 2 2.00000 1.77258752 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.004100000000 0.004100000000 0.004100000000 0.254100000000 0.254100000000 0.254100000000 rms dE/dt= 1.0401E-25; max dE/dt= 1.3356E-25; dE/dt below (all hartree) 1 -0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.02216707451467 0.02216707451467 0.02216707451467 2 1.37381795955568 1.37381795955568 1.37381795955568 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.6960109E-26 2.1189065E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 8.7212378E-25 1.0895854E-24 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS421_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 421, } comment : Components of total free energy in Hartree kinetic : 3.18176364435846E+00 hartree : 5.97095313898786E-01 xc : -3.56480320089560E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847606889E+00 non_local_psp : 1.93578749178548E+00 total_energy : -8.74852102522523E+00 total_energy_eV : -2.38059363824685E+02 band_energy : 4.07197781971534E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380943E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380943E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380943E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329785E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329785E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329785E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 422 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 422, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 412. mkfilename : getden/=0, take file _DEN from output of DATASET 421. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS412_WFK ================================================================================ prteigrs : about to open file t34o_DS422_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.82E-13 9.83E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.74E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.30E-13 3.52E-14 3.52E-14 1.57E-13 3.51E-14 3.51E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 422, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 4.1000E-03, 4.1000E-03, 4.1000E-03, Si] - [ 2.5410E-01, 2.5410E-01, 2.5410E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.70840345 2 2.00000 1.77258752 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.188E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.004100000000 0.004100000000 0.004100000000 0.254100000000 0.254100000000 0.254100000000 cartesian coordinates (angstrom) at end: 1 0.02216707451467 0.02216707451467 0.02216707451467 2 1.37381795955568 1.37381795955568 1.37381795955568 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS422_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 431 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 431, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 421. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS421_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 431, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210252321 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210252321 -8.349E-14 1.074E-19 9.751E-13 ETOT 3 -8.7485210252321 3.553E-15 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 3.553E-15 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380942E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380942E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380942E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 431, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 3.553E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380942E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380942E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380942E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 4.2000E-03, 4.2000E-03, 4.2000E-03, Si] - [ 2.5420E-01, 2.5420E-01, 2.5420E-01, Si] cartesian_forces: # hartree/bohr - [ 8.78265656E-27, 7.89977886E-27, -2.11692990E-26, ] - [ -8.78265656E-27, -7.89977886E-27, 2.11692990E-26, ] force_length_stats: {min: 2.42421282E-26, max: 2.42421282E-26, mean: 2.42421282E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.70838989 2 2.00000 1.77258045 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.004200000000 0.004200000000 0.004200000000 0.254200000000 0.254200000000 0.254200000000 rms dE/dt= 7.3395E-26; max dE/dt= 6.8932E-26; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 -0.000000000000 2 -0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.02270773486869 0.02270773486869 0.02270773486869 2 1.37435861990970 1.37435861990970 1.37435861990970 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.3996199E-26 2.1169299E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 7.1971344E-25 1.0885690E-24 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS431_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 431, } comment : Components of total free energy in Hartree kinetic : 3.18176364437341E+00 hartree : 5.97095313899354E-01 xc : -3.56480320090539E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847613544E+00 non_local_psp : 1.93578749183940E+00 total_energy : -8.74852102523214E+00 total_energy_eV : -2.38059363824872E+02 band_energy : 4.07197781962728E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380942E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380942E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380942E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329785E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329785E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329785E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 432 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 432, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 422. mkfilename : getden/=0, take file _DEN from output of DATASET 431. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS422_WFK ================================================================================ prteigrs : about to open file t34o_DS432_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.83E-13 9.74E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.29E-13 3.52E-14 3.52E-14 1.57E-13 3.50E-14 3.50E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 432, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 4.2000E-03, 4.2000E-03, 4.2000E-03, Si] - [ 2.5420E-01, 2.5420E-01, 2.5420E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.70838989 2 2.00000 1.77258045 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.186E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.004200000000 0.004200000000 0.004200000000 0.254200000000 0.254200000000 0.254200000000 cartesian coordinates (angstrom) at end: 1 0.02270773486869 0.02270773486869 0.02270773486869 2 1.37435861990970 1.37435861990970 1.37435861990970 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS432_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 441 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 441, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 431. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS431_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 441, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210252387 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210252388 -7.994E-14 1.074E-19 9.751E-13 ETOT 3 -8.7485210252388 -3.730E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 3.730E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380944E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380944E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380944E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 441, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -3.730E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380944E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380944E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380944E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 4.3000E-03, 4.3000E-03, 4.3000E-03, Si] - [ 2.5430E-01, 2.5430E-01, 2.5430E-01, Si] cartesian_forces: # hartree/bohr - [ -2.63018492E-26, 1.42841706E-26, -3.53151081E-27, ] - [ 2.63018492E-26, -1.42841706E-26, 3.53151081E-27, ] force_length_stats: {min: 3.01379556E-26, max: 3.01379556E-26, mean: 3.01379556E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.70837528 2 2.00000 1.77257229 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.004300000000 0.004300000000 0.004300000000 0.254300000000 0.254300000000 0.254300000000 rms dE/dt= 1.1141E-25; max dE/dt= 2.3588E-25; dE/dt below (all hartree) 1 -0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 -0.000000000000 -0.000000000000 cartesian coordinates (angstrom) at end: 1 0.02324839522271 0.02324839522271 0.02324839522271 2 1.37489928026371 1.37489928026371 1.37489928026371 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.7400157E-26 2.6301849E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 8.9475196E-25 1.3524954E-24 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS441_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 441, } comment : Components of total free energy in Hartree kinetic : 3.18176364438821E+00 hartree : 5.97095313899878E-01 xc : -3.56480320091495E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847620143E+00 non_local_psp : 1.93578749189293E+00 total_energy : -8.74852102523883E+00 total_energy_eV : -2.38059363825055E+02 band_energy : 4.07197781953968E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380944E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380944E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380944E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329786E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329786E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329786E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 442 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 442, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 432. mkfilename : getden/=0, take file _DEN from output of DATASET 441. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS432_WFK ================================================================================ prteigrs : about to open file t34o_DS442_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.84E-13 9.67E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.28E-13 3.52E-14 3.52E-14 1.57E-13 3.50E-14 3.50E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 442, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 4.3000E-03, 4.3000E-03, 4.3000E-03, Si] - [ 2.5430E-01, 2.5430E-01, 2.5430E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.70837528 2 2.00000 1.77257229 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.183E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.004300000000 0.004300000000 0.004300000000 0.254300000000 0.254300000000 0.254300000000 cartesian coordinates (angstrom) at end: 1 0.02324839522271 0.02324839522271 0.02324839522271 2 1.37489928026371 1.37489928026371 1.37489928026371 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS442_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 451 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 451, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 441. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS441_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 451, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210252456 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210252457 -6.040E-14 1.074E-19 9.751E-13 ETOT 3 -8.7485210252457 -5.329E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 5.329E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380946E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380946E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380946E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 451, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -5.329E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380946E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380946E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380946E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 4.4000E-03, 4.4000E-03, 4.4000E-03, Si] - [ 2.5440E-01, 2.5440E-01, 2.5440E-01, Si] cartesian_forces: # hartree/bohr - [ 2.88845959E-26, -1.45477162E-26, -1.49693891E-26, ] - [ -2.88845959E-26, 1.45477162E-26, 1.49693891E-26, ] force_length_stats: {min: 3.56376001E-26, max: 3.56376001E-26, mean: 3.56376001E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.72684975 2 2.00000 1.75163342 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.004400000000 0.004400000000 0.004400000000 0.254400000000 0.254400000000 0.254400000000 rms dE/dt= 1.1313E-25; max dE/dt= 1.6371E-25; dE/dt below (all hartree) 1 0.000000000000 -0.000000000000 -0.000000000000 2 -0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.02378905557672 0.02378905557672 0.02378905557672 2 1.37543994061773 1.37543994061773 1.37543994061773 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 2.0575378E-26 2.8884596E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 1.0580284E-24 1.4853055E-24 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS451_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 451, } comment : Components of total free energy in Hartree kinetic : 3.18176364440289E+00 hartree : 5.97095313900385E-01 xc : -3.56480320092466E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847626694E+00 non_local_psp : 1.93578749194606E+00 total_energy : -8.74852102524575E+00 total_energy_eV : -2.38059363825243E+02 band_energy : 4.07197781945156E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380946E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380946E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380946E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329786E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329786E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329786E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 452 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 452, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 442. mkfilename : getden/=0, take file _DEN from output of DATASET 451. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS442_WFK ================================================================================ prteigrs : about to open file t34o_DS452_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.84E-13 9.61E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.27E-13 3.52E-14 3.52E-14 1.57E-13 3.50E-14 3.50E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 452, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 4.4000E-03, 4.4000E-03, 4.4000E-03, Si] - [ 2.5440E-01, 2.5440E-01, 2.5440E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.72684975 2 2.00000 1.75163342 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.180E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.004400000000 0.004400000000 0.004400000000 0.254400000000 0.254400000000 0.254400000000 cartesian coordinates (angstrom) at end: 1 0.02378905557672 0.02378905557672 0.02378905557672 2 1.37543994061773 1.37543994061773 1.37543994061773 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS452_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 461 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 461, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 451. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS451_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 461, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210252526 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210252527 -8.704E-14 1.074E-19 9.751E-13 ETOT 3 -8.7485210252527 -2.309E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 2.309E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380942E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380942E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380942E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 461, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -2.309E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380942E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380942E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380942E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 4.5000E-03, 4.5000E-03, 4.5000E-03, Si] - [ 2.5450E-01, 2.5450E-01, 2.5450E-01, Si] cartesian_forces: # hartree/bohr - [ -1.26501880E-27, -1.68669173E-27, -1.26501880E-27, ] - [ 1.26501880E-27, 1.68669173E-27, 1.26501880E-27, ] force_length_stats: {min: 2.45875459E-27, max: 2.45875459E-27, mean: 2.45875459E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.72684381 2 2.00000 1.75163078 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.004500000000 0.004500000000 0.004500000000 0.254500000000 0.254500000000 0.254500000000 rms dE/dt= 2.0360E-26; max dE/dt= 3.0158E-26; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.02432971593074 0.02432971593074 0.02432971593074 2 1.37598060097175 1.37598060097175 1.37598060097175 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 1.4195626E-27 1.6866917E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 7.2996839E-26 8.6733169E-26 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS461_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 461, } comment : Components of total free energy in Hartree kinetic : 3.18176364441740E+00 hartree : 5.97095313900870E-01 xc : -3.56480320093439E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847633184E+00 non_local_psp : 1.93578749199875E+00 total_energy : -8.74852102525268E+00 total_energy_eV : -2.38059363825431E+02 band_energy : 4.07197781936359E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380942E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380942E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380942E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329785E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329785E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329785E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 462 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 462, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 452. mkfilename : getden/=0, take file _DEN from output of DATASET 461. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS452_WFK ================================================================================ prteigrs : about to open file t34o_DS462_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.84E-13 9.57E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.26E-13 3.52E-14 3.52E-14 1.57E-13 3.50E-14 3.50E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 462, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 4.5000E-03, 4.5000E-03, 4.5000E-03, Si] - [ 2.5450E-01, 2.5450E-01, 2.5450E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.72684381 2 2.00000 1.75163078 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.177E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.004500000000 0.004500000000 0.004500000000 0.254500000000 0.254500000000 0.254500000000 cartesian coordinates (angstrom) at end: 1 0.02432971593074 0.02432971593074 0.02432971593074 2 1.37598060097175 1.37598060097175 1.37598060097175 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS462_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 471 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 471, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 461. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS461_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 471, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210252595 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210252596 -9.415E-14 1.074E-19 9.751E-13 ETOT 3 -8.7485210252596 1.243E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.243E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380939E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380939E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380939E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 471, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 1.243E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380939E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380939E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380939E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 4.6000E-03, 4.6000E-03, 4.6000E-03, Si] - [ 2.5460E-01, 2.5460E-01, 2.5460E-01, Si] cartesian_forces: # hartree/bohr - [ -5.06007520E-27, -5.90342106E-27, -1.77102632E-26, ] - [ 5.06007520E-27, 5.90342106E-27, 1.77102632E-26, ] force_length_stats: {min: 1.93418759E-26, max: 1.93418759E-26, mean: 1.93418759E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.72683683 2 2.00000 1.75162705 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.004600000000 0.004600000000 0.004600000000 0.254600000000 0.254600000000 0.254600000000 rms dE/dt= 1.7412E-25; max dE/dt= 3.0158E-25; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 -0.000000000000 2 -0.000000000000 0.000000000000 -0.000000000000 cartesian coordinates (angstrom) at end: 1 0.02487037628475 0.02487037628475 0.02487037628475 2 1.37652126132576 1.37652126132576 1.37652126132576 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 1.1167037E-26 1.7710263E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 5.7423210E-25 9.1069827E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS471_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 471, } comment : Components of total free energy in Hartree kinetic : 3.18176364443176E+00 hartree : 5.97095313901342E-01 xc : -3.56480320094406E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847639600E+00 non_local_psp : 1.93578749205084E+00 total_energy : -8.74852102525958E+00 total_energy_eV : -2.38059363825619E+02 band_energy : 4.07197781927562E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380939E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380939E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380939E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329784E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329784E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329784E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 472 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 472, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 462. mkfilename : getden/=0, take file _DEN from output of DATASET 471. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS462_WFK ================================================================================ prteigrs : about to open file t34o_DS472_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.85E-13 9.53E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.25E-13 3.52E-14 3.52E-14 1.57E-13 3.50E-14 3.50E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 472, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 4.6000E-03, 4.6000E-03, 4.6000E-03, Si] - [ 2.5460E-01, 2.5460E-01, 2.5460E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.72683683 2 2.00000 1.75162705 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.174E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.004600000000 0.004600000000 0.004600000000 0.254600000000 0.254600000000 0.254600000000 cartesian coordinates (angstrom) at end: 1 0.02487037628475 0.02487037628475 0.02487037628475 2 1.37652126132576 1.37652126132576 1.37652126132576 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS472_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 481 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 481, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 471. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS471_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 481, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210252668 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210252668 -8.171E-14 1.074E-19 9.751E-13 ETOT 3 -8.7485210252668 1.776E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.776E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380934E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380934E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380934E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 481, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 1.776E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380934E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380934E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380934E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 4.7000E-03, 4.7000E-03, 4.7000E-03, Si] - [ 2.5470E-01, 2.5470E-01, 2.5470E-01, Si] cartesian_forces: # hartree/bohr - [ 1.09634963E-26, 4.21672933E-27, -1.77102632E-26, ] - [ -1.09634963E-26, -4.21672933E-27, 1.77102632E-26, ] force_length_stats: {min: 2.12516465E-26, max: 2.12516465E-26, mean: 2.12516465E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.72682881 2 2.00000 1.75162223 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.004700000000 0.004700000000 0.004700000000 0.254700000000 0.254700000000 0.254700000000 rms dE/dt= 6.6371E-26; max dE/dt= 6.8932E-26; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 -0.000000000000 2 -0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.02541103663877 0.02541103663877 0.02541103663877 2 1.37706192167978 1.37706192167978 1.37706192167978 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.2269644E-26 1.7710263E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 6.3093040E-25 9.1069827E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS481_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 481, } comment : Components of total free energy in Hartree kinetic : 3.18176364444597E+00 hartree : 5.97095313901819E-01 xc : -3.56480320095404E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847645951E+00 non_local_psp : 1.93578749210240E+00 total_energy : -8.74852102526683E+00 total_energy_eV : -2.38059363825816E+02 band_energy : 4.07197781918784E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380934E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380934E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380934E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329783E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329783E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329783E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 482 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 482, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 472. mkfilename : getden/=0, take file _DEN from output of DATASET 481. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS472_WFK ================================================================================ prteigrs : about to open file t34o_DS482_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.85E-13 9.50E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.25E-13 3.52E-14 3.52E-14 1.57E-13 3.50E-14 3.50E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 482, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 4.7000E-03, 4.7000E-03, 4.7000E-03, Si] - [ 2.5470E-01, 2.5470E-01, 2.5470E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.72682881 2 2.00000 1.75162223 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.172E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.004700000000 0.004700000000 0.004700000000 0.254700000000 0.254700000000 0.254700000000 cartesian coordinates (angstrom) at end: 1 0.02541103663877 0.02541103663877 0.02541103663877 2 1.37706192167978 1.37706192167978 1.37706192167978 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS482_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 491 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 491, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 481. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS481_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 491, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210252742 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210252743 -6.750E-14 1.074E-19 9.751E-13 ETOT 3 -8.7485210252743 -2.487E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 2.487E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380926E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380926E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380926E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 491, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -2.487E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380926E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380926E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380926E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 4.8000E-03, 4.8000E-03, 4.8000E-03, Si] - [ 2.5480E-01, 2.5480E-01, 2.5480E-01, Si] cartesian_forces: # hartree/bohr - [ -5.90342106E-27, 1.68669173E-27, 5.90342106E-27, ] - [ 5.90342106E-27, -1.68669173E-27, -5.90342106E-27, ] force_length_stats: {min: 8.51737574E-27, max: 8.51737574E-27, mean: 8.51737574E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.72681973 2 2.00000 1.75161631 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.004800000000 0.004800000000 0.004800000000 0.254800000000 0.254800000000 0.254800000000 rms dE/dt= 5.7371E-26; max dE/dt= 6.8932E-26; dE/dt below (all hartree) 1 -0.000000000000 -0.000000000000 -0.000000000000 2 0.000000000000 -0.000000000000 -0.000000000000 cartesian coordinates (angstrom) at end: 1 0.02595169699279 0.02595169699279 0.02595169699279 2 1.37760258203379 1.37760258203379 1.37760258203379 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 4.9175092E-27 5.9034211E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 2.5286847E-25 3.0356609E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS491_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 491, } comment : Components of total free energy in Hartree kinetic : 3.18176364445998E+00 hartree : 5.97095313902297E-01 xc : -3.56480320096416E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847652221E+00 non_local_psp : 1.93578749215329E+00 total_energy : -8.74852102527427E+00 total_energy_eV : -2.38059363826019E+02 band_energy : 4.07197781909999E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380926E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380926E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380926E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329781E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329781E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329781E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 492 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 492, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 482. mkfilename : getden/=0, take file _DEN from output of DATASET 491. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS482_WFK ================================================================================ prteigrs : about to open file t34o_DS492_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.85E-13 9.48E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.24E-13 3.52E-14 3.52E-14 1.57E-13 3.50E-14 3.50E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 492, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 4.8000E-03, 4.8000E-03, 4.8000E-03, Si] - [ 2.5480E-01, 2.5480E-01, 2.5480E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.72681973 2 2.00000 1.75161631 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.169E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.004800000000 0.004800000000 0.004800000000 0.254800000000 0.254800000000 0.254800000000 cartesian coordinates (angstrom) at end: 1 0.02595169699279 0.02595169699279 0.02595169699279 2 1.37760258203379 1.37760258203379 1.37760258203379 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS492_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 501 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 501, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 491. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS491_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 501, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210252824 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210252825 -5.507E-14 1.074E-19 9.751E-13 ETOT 3 -8.7485210252825 -2.665E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 2.665E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380922E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380922E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380922E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 501, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -2.665E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380922E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380922E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380922E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 4.9000E-03, 4.9000E-03, 4.9000E-03, Si] - [ 2.5490E-01, 2.5490E-01, 2.5490E-01, Si] cartesian_forces: # hartree/bohr - [ 2.15053196E-26, -4.21672933E-28, -1.81319361E-26, ] - [ -2.15053196E-26, 4.21672933E-28, 1.81319361E-26, ] force_length_stats: {min: 2.81322535E-26, max: 2.81322535E-26, mean: 2.81322535E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.72680962 2 2.00000 1.75160931 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.004900000000 0.004900000000 0.004900000000 0.254900000000 0.254900000000 0.254900000000 rms dE/dt= 8.8222E-26; max dE/dt= 1.2063E-25; dE/dt below (all hartree) 1 0.000000000000 -0.000000000000 -0.000000000000 2 -0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.02649235734680 0.02649235734680 0.02649235734680 2 1.37814324238781 1.37814324238781 1.37814324238781 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 1.6242164E-26 2.1505320E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 8.3520559E-25 1.1058479E-24 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS501_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 501, } comment : Components of total free energy in Hartree kinetic : 3.18176364447381E+00 hartree : 5.97095313902766E-01 xc : -3.56480320097509E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847658412E+00 non_local_psp : 1.93578749220359E+00 total_energy : -8.74852102528252E+00 total_energy_eV : -2.38059363826243E+02 band_energy : 4.07197781901188E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380922E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380922E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380922E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329779E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329779E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329779E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 502 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 502, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 492. mkfilename : getden/=0, take file _DEN from output of DATASET 501. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS492_WFK ================================================================================ prteigrs : about to open file t34o_DS502_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.85E-13 9.45E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.23E-13 3.52E-14 3.52E-14 1.57E-13 3.50E-14 3.50E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 502, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 4.9000E-03, 4.9000E-03, 4.9000E-03, Si] - [ 2.5490E-01, 2.5490E-01, 2.5490E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.72680962 2 2.00000 1.75160931 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.166E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.004900000000 0.004900000000 0.004900000000 0.254900000000 0.254900000000 0.254900000000 cartesian coordinates (angstrom) at end: 1 0.02649235734680 0.02649235734680 0.02649235734680 2 1.37814324238781 1.37814324238781 1.37814324238781 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS502_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 511 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 511, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 501. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS501_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 511, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210252895 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210252896 -1.172E-13 1.074E-19 9.751E-13 ETOT 3 -8.7485210252896 -3.553E-15 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 3.553E-15 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380918E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380918E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380918E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 511, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -3.553E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380918E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380918E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380918E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 5.0000E-03, 5.0000E-03, 5.0000E-03, Si] - [ 2.5500E-01, 2.5500E-01, 2.5500E-01, Si] cartesian_forces: # hartree/bohr - [ -4.63840226E-27, 4.63840226E-27, 2.10836467E-27, ] - [ 4.63840226E-27, -4.63840226E-27, -2.10836467E-27, ] force_length_stats: {min: 6.89019250E-27, max: 6.89019250E-27, mean: 6.89019250E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.72679845 2 2.00000 1.75160121 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.005000000000 0.005000000000 0.005000000000 0.255000000000 0.255000000000 0.255000000000 rms dE/dt= 4.3511E-26; max dE/dt= 6.8932E-26; dE/dt below (all hartree) 1 0.000000000000 -0.000000000000 0.000000000000 2 0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.02703301770082 0.02703301770082 0.02703301770082 2 1.37868390274183 1.37868390274183 1.37868390274183 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 3.9780545E-27 4.6384023E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 2.0455977E-25 2.3851621E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS511_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 511, } comment : Components of total free energy in Hartree kinetic : 3.18176364448737E+00 hartree : 5.97095313903196E-01 xc : -3.56480320098480E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847664492E+00 non_local_psp : 1.93578749225299E+00 total_energy : -8.74852102528963E+00 total_energy_eV : -2.38059363826437E+02 band_energy : 4.07197781892625E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380918E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380918E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380918E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329778E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329778E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329778E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 512 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 512, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 502. mkfilename : getden/=0, take file _DEN from output of DATASET 511. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS502_WFK ================================================================================ prteigrs : about to open file t34o_DS512_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.85E-13 9.43E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.23E-13 3.52E-14 3.52E-14 1.57E-13 3.50E-14 3.50E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 512, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 5.0000E-03, 5.0000E-03, 5.0000E-03, Si] - [ 2.5500E-01, 2.5500E-01, 2.5500E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.72679845 2 2.00000 1.75160121 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.164E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.005000000000 0.005000000000 0.005000000000 0.255000000000 0.255000000000 0.255000000000 cartesian coordinates (angstrom) at end: 1 0.02703301770082 0.02703301770082 0.02703301770082 2 1.37868390274183 1.37868390274183 1.37868390274183 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS512_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 521 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 521, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 511. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS511_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 521, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210252971 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210252971 -7.816E-14 1.074E-19 9.751E-13 ETOT 3 -8.7485210252971 1.776E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.776E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380915E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380915E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380915E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 521, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 1.776E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380915E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380915E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380915E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 5.1000E-03, 5.1000E-03, 5.1000E-03, Si] - [ 2.5510E-01, 2.5510E-01, 2.5510E-01, Si] cartesian_forces: # hartree/bohr - [ 2.59472691E-44, 3.37338346E-27, -2.59472691E-44, ] - [ -2.59472691E-44, -3.37338346E-27, 2.59472691E-44, ] force_length_stats: {min: 3.37338346E-27, max: 3.37338346E-27, mean: 3.37338346E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.71466281 2 2.00000 1.75159202 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.005100000000 0.005100000000 0.005100000000 0.255100000000 0.255100000000 0.255100000000 rms dE/dt= 1.9899E-26; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000000000 0.000000000000 -0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.02757367805484 0.02757367805484 0.02757367805484 2 1.37922456309584 1.37922456309584 1.37922456309584 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.9476239E-27 3.3733835E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.0015084E-25 1.7346634E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS521_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 521, } comment : Components of total free energy in Hartree kinetic : 3.18176364450074E+00 hartree : 5.97095313903633E-01 xc : -3.56480320099488E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847670481E+00 non_local_psp : 1.93578749230167E+00 total_energy : -8.74852102529712E+00 total_energy_eV : -2.38059363826641E+02 band_energy : 4.07197781884073E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380915E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380915E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380915E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329777E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329777E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329777E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 522 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 522, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 512. mkfilename : getden/=0, take file _DEN from output of DATASET 521. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS512_WFK ================================================================================ prteigrs : about to open file t34o_DS522_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.85E-13 9.42E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.22E-13 3.52E-14 3.52E-14 1.57E-13 3.50E-14 3.50E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 522, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 5.1000E-03, 5.1000E-03, 5.1000E-03, Si] - [ 2.5510E-01, 2.5510E-01, 2.5510E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.71466281 2 2.00000 1.75159202 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.161E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.005100000000 0.005100000000 0.005100000000 0.255100000000 0.255100000000 0.255100000000 cartesian coordinates (angstrom) at end: 1 0.02757367805484 0.02757367805484 0.02757367805484 2 1.37922456309584 1.37922456309584 1.37922456309584 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS522_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 531 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 531, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 521. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS521_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 531, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210253043 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210253044 -9.415E-14 1.074E-19 9.751E-13 ETOT 3 -8.7485210253044 2.132E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 2.132E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380912E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380912E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380912E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 531, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 2.132E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380912E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380912E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380912E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 5.2000E-03, 5.2000E-03, 5.2000E-03, Si] - [ 2.5520E-01, 2.5520E-01, 2.5520E-01, Si] cartesian_forces: # hartree/bohr - [ 1.43368797E-26, -2.53003760E-27, -7.59011280E-27, ] - [ -1.43368797E-26, 2.53003760E-27, 7.59011280E-27, ] force_length_stats: {min: 1.64181918E-26, max: 1.64181918E-26, mean: 1.64181918E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.71466675 2 2.00000 1.77784961 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.005200000000 0.005200000000 0.005200000000 0.255200000000 0.255200000000 0.255200000000 rms dE/dt= 8.5877E-26; max dE/dt= 1.3786E-25; dE/dt below (all hartree) 1 -0.000000000000 -0.000000000000 0.000000000000 2 -0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.02811433840885 0.02811433840885 0.02811433840885 2 1.37976522344986 1.37976522344986 1.37976522344986 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 9.4790475E-27 1.4336880E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 4.8743218E-25 7.3723194E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS531_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 531, } comment : Components of total free energy in Hartree kinetic : 3.18176364451385E+00 hartree : 5.97095313904063E-01 xc : -3.56480320100463E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847676354E+00 non_local_psp : 1.93578749234938E+00 total_energy : -8.74852102530436E+00 total_energy_eV : -2.38059363826838E+02 band_energy : 4.07197781875675E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380912E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380912E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380912E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329776E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329776E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329776E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 532 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 532, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 522. mkfilename : getden/=0, take file _DEN from output of DATASET 531. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS522_WFK ================================================================================ prteigrs : about to open file t34o_DS532_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.40E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.22E-13 3.52E-14 3.52E-14 1.57E-13 3.50E-14 3.50E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 532, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 5.2000E-03, 5.2000E-03, 5.2000E-03, Si] - [ 2.5520E-01, 2.5520E-01, 2.5520E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.71466675 2 2.00000 1.77784961 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.159E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.005200000000 0.005200000000 0.005200000000 0.255200000000 0.255200000000 0.255200000000 cartesian coordinates (angstrom) at end: 1 0.02811433840885 0.02811433840885 0.02811433840885 2 1.37976522344986 1.37976522344986 1.37976522344986 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS532_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 541 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 541, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 531. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS531_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 541, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210253116 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210253117 -9.770E-14 1.074E-19 9.751E-13 ETOT 3 -8.7485210253117 -1.243E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.243E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380908E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380908E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380908E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 541, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -1.243E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380908E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380908E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380908E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 5.3000E-03, 5.3000E-03, 5.3000E-03, Si] - [ 2.5530E-01, 2.5530E-01, 2.5530E-01, Si] cartesian_forces: # hartree/bohr - [ 0.00000000E+00, 6.74676693E-27, -1.34935339E-26, ] - [ 0.00000000E+00, -6.74676693E-27, 1.34935339E-26, ] force_length_stats: {min: 1.50862295E-26, max: 1.50862295E-26, mean: 1.50862295E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.71466965 2 2.00000 1.77786602 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.005300000000 0.005300000000 0.005300000000 0.255300000000 0.255300000000 0.255300000000 rms dE/dt= 5.6283E-26; max dE/dt= 6.8932E-26; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 -0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.02865499876287 0.02865499876287 0.02865499876287 2 1.38030588380388 1.38030588380388 1.38030588380388 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 8.7100387E-27 1.3493534E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 4.4788816E-25 6.9386535E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS541_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 541, } comment : Components of total free energy in Hartree kinetic : 3.18176364452670E+00 hartree : 5.97095313904479E-01 xc : -3.56480320101441E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847682117E+00 non_local_psp : 1.93578749239619E+00 total_energy : -8.74852102531168E+00 total_energy_eV : -2.38059363827037E+02 band_energy : 4.07197781867342E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380908E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380908E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380908E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329775E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329775E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329775E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 542 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 542, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 532. mkfilename : getden/=0, take file _DEN from output of DATASET 541. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS532_WFK ================================================================================ prteigrs : about to open file t34o_DS542_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.39E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.21E-13 3.52E-14 3.52E-14 1.57E-13 3.50E-14 3.50E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 542, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 5.3000E-03, 5.3000E-03, 5.3000E-03, Si] - [ 2.5530E-01, 2.5530E-01, 2.5530E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.71466965 2 2.00000 1.77786602 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.157E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.005300000000 0.005300000000 0.005300000000 0.255300000000 0.255300000000 0.255300000000 cartesian coordinates (angstrom) at end: 1 0.02865499876287 0.02865499876287 0.02865499876287 2 1.38030588380388 1.38030588380388 1.38030588380388 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS542_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 551 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 551, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 541. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS541_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 551, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210253191 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210253192 -9.059E-14 1.074E-19 9.751E-13 ETOT 3 -8.7485210253191 2.665E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 2.665E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380899E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380899E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380899E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 551, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 2.665E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380899E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380899E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380899E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 5.4000E-03, 5.4000E-03, 5.4000E-03, Si] - [ 2.5540E-01, 2.5540E-01, 2.5540E-01, Si] cartesian_forces: # hartree/bohr - [ -8.43345866E-27, 1.18068421E-26, -8.43345866E-27, ] - [ 8.43345866E-27, -1.18068421E-26, 8.43345866E-27, ] force_length_stats: {min: 1.67823708E-26, max: 1.67823708E-26, mean: 1.67823708E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.71467151 2 2.00000 1.77788131 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.005400000000 0.005400000000 0.005400000000 0.255400000000 0.255400000000 0.255400000000 rms dE/dt= 6.1332E-26; max dE/dt= 3.4466E-26; dE/dt below (all hartree) 1 -0.000000000000 0.000000000000 -0.000000000000 2 0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.02919565911689 0.02919565911689 0.02919565911689 2 1.38084654415789 1.38084654415789 1.38084654415789 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 9.6893063E-27 1.1806842E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 4.9824412E-25 6.0713218E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS551_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 551, } comment : Components of total free energy in Hartree kinetic : 3.18176364453927E+00 hartree : 5.97095313904885E-01 xc : -3.56480320102428E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847687754E+00 non_local_psp : 1.93578749244201E+00 total_energy : -8.74852102531913E+00 total_energy_eV : -2.38059363827240E+02 band_energy : 4.07197781859102E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380899E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380899E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380899E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329773E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329773E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329773E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 552 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 552, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 542. mkfilename : getden/=0, take file _DEN from output of DATASET 551. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS542_WFK ================================================================================ prteigrs : about to open file t34o_DS552_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.38E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.21E-13 3.52E-14 3.52E-14 1.57E-13 3.50E-14 3.50E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 552, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 5.4000E-03, 5.4000E-03, 5.4000E-03, Si] - [ 2.5540E-01, 2.5540E-01, 2.5540E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.71467151 2 2.00000 1.77788131 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.155E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.005400000000 0.005400000000 0.005400000000 0.255400000000 0.255400000000 0.255400000000 cartesian coordinates (angstrom) at end: 1 0.02919565911689 0.02919565911689 0.02919565911689 2 1.38084654415789 1.38084654415789 1.38084654415789 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS552_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 561 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 561, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 551. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS551_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 561, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210253266 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210253267 -7.638E-14 1.074E-19 9.751E-13 ETOT 3 -8.7485210253267 1.776E-15 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.776E-15 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380892E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380892E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380892E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 561, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 1.776E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380892E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380892E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380892E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 5.5000E-03, 5.5000E-03, 5.5000E-03, Si] - [ 2.5550E-01, 2.5550E-01, 2.5550E-01, Si] cartesian_forces: # hartree/bohr - [ -1.29736346E-44, 1.29736346E-44, 1.68669173E-27, ] - [ 1.29736346E-44, -1.29736346E-44, -1.68669173E-27, ] force_length_stats: {min: 1.68669173E-27, max: 1.68669173E-27, mean: 1.68669173E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.71467231 2 2.00000 1.77789547 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.005500000000 0.005500000000 0.005500000000 0.255500000000 0.255500000000 0.255500000000 rms dE/dt= 9.9494E-27; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000000000 -0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.02973631947090 0.02973631947090 0.02973631947090 2 1.38138720451191 1.38138720451191 1.38138720451191 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 9.7381193E-28 1.6866917E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 5.0075418E-26 8.6733169E-26 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS561_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 561, } comment : Components of total free energy in Hartree kinetic : 3.18176364455157E+00 hartree : 5.97095313905290E-01 xc : -3.56480320103423E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847693276E+00 non_local_psp : 1.93578749248690E+00 total_energy : -8.74852102532672E+00 total_energy_eV : -2.38059363827446E+02 band_energy : 4.07197781851018E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380892E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380892E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380892E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329771E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329771E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329771E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 562 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 562, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 552. mkfilename : getden/=0, take file _DEN from output of DATASET 561. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS552_WFK ================================================================================ prteigrs : about to open file t34o_DS562_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.37E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.20E-13 3.52E-14 3.52E-14 1.57E-13 3.50E-14 3.50E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 562, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 5.5000E-03, 5.5000E-03, 5.5000E-03, Si] - [ 2.5550E-01, 2.5550E-01, 2.5550E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.71467231 2 2.00000 1.77789547 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.153E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.005500000000 0.005500000000 0.005500000000 0.255500000000 0.255500000000 0.255500000000 cartesian coordinates (angstrom) at end: 1 0.02973631947090 0.02973631947090 0.02973631947090 2 1.38138720451191 1.38138720451191 1.38138720451191 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS562_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 571 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 571, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 561. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS561_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 571, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210253342 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210253343 -7.461E-14 1.074E-19 9.751E-13 ETOT 3 -8.7485210253343 -5.329E-15 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 5.329E-15 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380888E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380888E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380888E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 571, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -5.329E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380888E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380888E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380888E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 5.6000E-03, 5.6000E-03, 5.6000E-03, Si] - [ 2.5560E-01, 2.5560E-01, 2.5560E-01, Si] cartesian_forces: # hartree/bohr - [ 1.68669173E-27, -5.06007520E-27, 6.74676693E-27, ] - [ -1.68669173E-27, 5.06007520E-27, -6.74676693E-27, ] force_length_stats: {min: 8.60047406E-27, max: 8.60047406E-27, mean: 8.60047406E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.71467207 2 2.00000 1.77790851 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.005600000000 0.005600000000 0.005600000000 0.255600000000 0.255600000000 0.255600000000 rms dE/dt= 5.5396E-26; max dE/dt= 6.8932E-26; dE/dt below (all hartree) 1 0.000000000000 -0.000000000000 -0.000000000000 2 0.000000000000 0.000000000000 -0.000000000000 cartesian coordinates (angstrom) at end: 1 0.03027697982492 0.03027697982492 0.03027697982492 2 1.38192786486593 1.38192786486593 1.38192786486593 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 0.00000000000000 2 -0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 4.9654860E-27 6.7467669E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 0.00000000000000 2 -0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 2.5533554E-25 3.4693268E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS571_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 571, } comment : Components of total free energy in Hartree kinetic : 3.18176364456356E+00 hartree : 5.97095313905685E-01 xc : -3.56480320104411E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847698656E+00 non_local_psp : 1.93578749253064E+00 total_energy : -8.74852102533426E+00 total_energy_eV : -2.38059363827651E+02 band_energy : 4.07197781843018E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380888E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380888E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380888E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329769E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329769E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329769E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 572 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 572, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 562. mkfilename : getden/=0, take file _DEN from output of DATASET 571. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS562_WFK ================================================================================ prteigrs : about to open file t34o_DS572_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.36E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.20E-13 3.52E-14 3.52E-14 1.57E-13 3.50E-14 3.50E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 572, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 5.6000E-03, 5.6000E-03, 5.6000E-03, Si] - [ 2.5560E-01, 2.5560E-01, 2.5560E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.71467207 2 2.00000 1.77790851 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.151E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.005600000000 0.005600000000 0.005600000000 0.255600000000 0.255600000000 0.255600000000 cartesian coordinates (angstrom) at end: 1 0.03027697982492 0.03027697982492 0.03027697982492 2 1.38192786486593 1.38192786486593 1.38192786486593 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS572_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 581 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 581, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 571. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS571_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 581, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210253411 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210253412 -8.704E-14 1.074E-19 9.751E-13 ETOT 3 -8.7485210253412 -2.132E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 2.132E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380887E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380887E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380887E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 581, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -2.132E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380887E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380887E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380887E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 5.7000E-03, 5.7000E-03, 5.7000E-03, Si] - [ 2.5570E-01, 2.5570E-01, 2.5570E-01, Si] cartesian_forces: # hartree/bohr - [ 5.90342106E-27, 2.53003760E-27, -5.90342106E-27, ] - [ -5.90342106E-27, -2.53003760E-27, 5.90342106E-27, ] force_length_stats: {min: 8.72363747E-27, max: 8.72363747E-27, mean: 8.72363747E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.71467078 2 2.00000 1.77792043 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.005700000000 0.005700000000 0.005700000000 0.255700000000 0.255700000000 0.255700000000 rms dE/dt= 5.4948E-26; max dE/dt= 3.4466E-26; dE/dt below (all hartree) 1 0.000000000000 -0.000000000000 -0.000000000000 2 0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.03081764017893 0.03081764017893 0.03081764017893 2 1.38246852521994 1.38246852521994 1.38246852521994 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 5.0365944E-27 5.9034211E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 2.5899208E-25 3.0356609E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS581_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 581, } comment : Components of total free energy in Hartree kinetic : 3.18176364457524E+00 hartree : 5.97095313906068E-01 xc : -3.56480320105329E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847703895E+00 non_local_psp : 1.93578749257321E+00 total_energy : -8.74852102534120E+00 total_energy_eV : -2.38059363827840E+02 band_energy : 4.07197781835293E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380887E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380887E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380887E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329769E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329769E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329769E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 582 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 582, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 572. mkfilename : getden/=0, take file _DEN from output of DATASET 581. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS572_WFK ================================================================================ prteigrs : about to open file t34o_DS582_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.35E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.20E-13 3.52E-14 3.52E-14 1.57E-13 3.50E-14 3.50E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 582, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 5.7000E-03, 5.7000E-03, 5.7000E-03, Si] - [ 2.5570E-01, 2.5570E-01, 2.5570E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.71467078 2 2.00000 1.77792043 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.150E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.005700000000 0.005700000000 0.005700000000 0.255700000000 0.255700000000 0.255700000000 cartesian coordinates (angstrom) at end: 1 0.03081764017893 0.03081764017893 0.03081764017893 2 1.38246852521994 1.38246852521994 1.38246852521994 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS582_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 591 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 591, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 581. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS581_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 591, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210253485 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210253486 -7.283E-14 1.074E-19 9.751E-13 ETOT 3 -8.7485210253486 5.329E-15 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 5.329E-15 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380885E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380885E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380885E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 591, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 5.329E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380885E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380885E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380885E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 5.8000E-03, 5.8000E-03, 5.8000E-03, Si] - [ 2.5580E-01, 2.5580E-01, 2.5580E-01, Si] cartesian_forces: # hartree/bohr - [ -1.68669173E-27, -1.29736346E-44, 1.29736346E-44, ] - [ 1.68669173E-27, 1.29736346E-44, -1.29736346E-44, ] force_length_stats: {min: 1.68669173E-27, max: 1.68669173E-27, mean: 1.68669173E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.71466843 2 2.00000 1.77793122 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.005800000000 0.005800000000 0.005800000000 0.255800000000 0.255800000000 0.255800000000 rms dE/dt= 9.9494E-27; max dE/dt= 1.7233E-26; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.03135830053295 0.03135830053295 0.03135830053295 2 1.38300918557396 1.38300918557396 1.38300918557396 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 9.7381193E-28 1.6866917E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 5.0075418E-26 8.6733169E-26 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS591_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 591, } comment : Components of total free energy in Hartree kinetic : 3.18176364458662E+00 hartree : 5.97095313906460E-01 xc : -3.56480320106286E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847708995E+00 non_local_psp : 1.93578749261463E+00 total_energy : -8.74852102534858E+00 total_energy_eV : -2.38059363828041E+02 band_energy : 4.07197781827628E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380885E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380885E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380885E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329768E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329768E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329768E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 592 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 592, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 582. mkfilename : getden/=0, take file _DEN from output of DATASET 591. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS582_WFK ================================================================================ prteigrs : about to open file t34o_DS592_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.34E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.19E-13 3.52E-14 3.52E-14 1.57E-13 3.50E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 592, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 5.8000E-03, 5.8000E-03, 5.8000E-03, Si] - [ 2.5580E-01, 2.5580E-01, 2.5580E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.71466843 2 2.00000 1.77793122 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.148E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.005800000000 0.005800000000 0.005800000000 0.255800000000 0.255800000000 0.255800000000 cartesian coordinates (angstrom) at end: 1 0.03135830053295 0.03135830053295 0.03135830053295 2 1.38300918557396 1.38300918557396 1.38300918557396 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS592_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 601 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 601, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 591. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS591_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 601, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210253553 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210253554 -9.948E-14 1.074E-19 9.751E-13 ETOT 3 -8.7485210253554 -1.776E-15 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.776E-15 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380883E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380883E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380883E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 601, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -1.776E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380883E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380883E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380883E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 5.9000E-03, 5.9000E-03, 5.9000E-03, Si] - [ 2.5590E-01, 2.5590E-01, 2.5590E-01, Si] cartesian_forces: # hartree/bohr - [ -6.74676693E-27, 1.68669173E-27, 5.06007520E-27, ] - [ 6.74676693E-27, -1.68669173E-27, -5.06007520E-27, ] force_length_stats: {min: 8.60047406E-27, max: 8.60047406E-27, mean: 8.60047406E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.71466503 2 2.00000 1.77794089 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.005900000000 0.005900000000 0.005900000000 0.255900000000 0.255900000000 0.255900000000 rms dE/dt= 4.1023E-26; max dE/dt= 6.8932E-26; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 -0.000000000000 2 0.000000000000 0.000000000000 -0.000000000000 cartesian coordinates (angstrom) at end: 1 0.03189896088697 0.03189896088697 0.03189896088697 2 1.38354984592797 1.38354984592797 1.38354984592797 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 4.9654860E-27 6.7467669E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 2.5533554E-25 3.4693268E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS601_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 601, } comment : Components of total free energy in Hartree kinetic : 3.18176364459767E+00 hartree : 5.97095313906863E-01 xc : -3.56480320107183E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847713952E+00 non_local_psp : 1.93578749265488E+00 total_energy : -8.74852102535541E+00 total_energy_eV : -2.38059363828227E+02 band_energy : 4.07197781820274E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380883E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380883E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380883E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329768E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329768E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329768E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 602 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 602, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 592. mkfilename : getden/=0, take file _DEN from output of DATASET 601. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS592_WFK ================================================================================ prteigrs : about to open file t34o_DS602_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.33E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.19E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 602, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 5.9000E-03, 5.9000E-03, 5.9000E-03, Si] - [ 2.5590E-01, 2.5590E-01, 2.5590E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.71466503 2 2.00000 1.77794089 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.147E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.005900000000 0.005900000000 0.005900000000 0.255900000000 0.255900000000 0.255900000000 cartesian coordinates (angstrom) at end: 1 0.03189896088697 0.03189896088697 0.03189896088697 2 1.38354984592797 1.38354984592797 1.38354984592797 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS602_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 611 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 611, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 601. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS601_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 611, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210253625 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210253626 -8.882E-14 1.074E-19 9.751E-13 ETOT 3 -8.7485210253626 -3.020E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 3.020E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380879E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380879E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380879E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 611, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -3.020E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380879E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380879E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380879E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 6.0000E-03, 6.0000E-03, 6.0000E-03, Si] - [ 2.5600E-01, 2.5600E-01, 2.5600E-01, Si] cartesian_forces: # hartree/bohr - [ 8.43345866E-27, 1.68669173E-27, -1.68669173E-26, ] - [ -8.43345866E-27, -1.68669173E-27, 1.68669173E-26, ] force_length_stats: {min: 1.89330677E-26, max: 1.89330677E-26, mean: 1.89330677E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.71466058 2 2.00000 1.77794944 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.006000000000 0.006000000000 0.006000000000 0.256000000000 0.256000000000 0.256000000000 rms dE/dt= 6.5243E-26; max dE/dt= 8.6165E-26; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 -0.000000000000 2 -0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.03243962124098 0.03243962124098 0.03243962124098 2 1.38409050628199 1.38409050628199 1.38409050628199 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.0931012E-26 1.6866917E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 5.6209518E-25 8.6733169E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS611_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 611, } comment : Components of total free energy in Hartree kinetic : 3.18176364460843E+00 hartree : 5.97095313907287E-01 xc : -3.56480320108114E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847718766E+00 non_local_psp : 1.93578749269394E+00 total_energy : -8.74852102536261E+00 total_energy_eV : -2.38059363828423E+02 band_energy : 4.07197781813114E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380879E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380879E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380879E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329767E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329767E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329767E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 612 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 612, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 602. mkfilename : getden/=0, take file _DEN from output of DATASET 611. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS602_WFK ================================================================================ prteigrs : about to open file t34o_DS612_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.33E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.19E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 612, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 6.0000E-03, 6.0000E-03, 6.0000E-03, Si] - [ 2.5600E-01, 2.5600E-01, 2.5600E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.71466058 2 2.00000 1.77794944 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.145E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.006000000000 0.006000000000 0.006000000000 0.256000000000 0.256000000000 0.256000000000 cartesian coordinates (angstrom) at end: 1 0.03243962124098 0.03243962124098 0.03243962124098 2 1.38409050628199 1.38409050628199 1.38409050628199 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS612_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 621 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 621, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 611. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS611_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 621, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210253685 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210253686 -1.208E-13 1.074E-19 9.751E-13 ETOT 3 -8.7485210253686 3.908E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 3.908E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380878E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380878E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380878E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 621, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 3.908E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380878E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380878E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380878E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 6.1000E-03, 6.1000E-03, 6.1000E-03, Si] - [ 2.5610E-01, 2.5610E-01, 2.5610E-01, Si] cartesian_forces: # hartree/bohr - [ 4.21672933E-27, -1.09634963E-26, 1.60235715E-26, ] - [ -4.21672933E-27, 1.09634963E-26, -1.60235715E-26, ] force_length_stats: {min: 1.98679113E-26, max: 1.98679113E-26, mean: 1.98679113E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75009351 2 2.00000 1.74145848 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.006100000000 0.006100000000 0.006100000000 0.256100000000 0.256100000000 0.256100000000 rms dE/dt= 7.9906E-26; max dE/dt= 6.8932E-26; dE/dt below (all hartree) 1 -0.000000000000 -0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.03298028159500 0.03298028159500 0.03298028159500 2 1.38463116663601 1.38463116663601 1.38463116663601 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 0.00000000000000 2 -0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 1.1470744E-26 1.6023571E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 0.00000000000000 2 -0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 5.8984932E-25 8.2396510E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS621_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 621, } comment : Components of total free energy in Hartree kinetic : 3.18176364461882E+00 hartree : 5.97095313907708E-01 xc : -3.56480320108914E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847723411E+00 non_local_psp : 1.93578749273161E+00 total_energy : -8.74852102536858E+00 total_energy_eV : -2.38059363828585E+02 band_energy : 4.07197781806327E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380878E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380878E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380878E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329766E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329766E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329766E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 622 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 622, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 612. mkfilename : getden/=0, take file _DEN from output of DATASET 621. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS612_WFK ================================================================================ prteigrs : about to open file t34o_DS622_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.32E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.19E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 622, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 6.1000E-03, 6.1000E-03, 6.1000E-03, Si] - [ 2.5610E-01, 2.5610E-01, 2.5610E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75009351 2 2.00000 1.74145848 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.144E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.006100000000 0.006100000000 0.006100000000 0.256100000000 0.256100000000 0.256100000000 cartesian coordinates (angstrom) at end: 1 0.03298028159500 0.03298028159500 0.03298028159500 2 1.38463116663601 1.38463116663601 1.38463116663601 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS622_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 631 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 631, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 621. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS621_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 631, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210253753 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210253754 -1.101E-13 1.074E-19 9.751E-13 ETOT 3 -8.7485210253754 2.132E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 2.132E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380878E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380878E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380878E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 631, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 2.132E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380878E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380878E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380878E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 6.2000E-03, 6.2000E-03, 6.2000E-03, Si] - [ 2.5620E-01, 2.5620E-01, 2.5620E-01, Si] cartesian_forces: # hartree/bohr - [ 8.43345866E-28, -8.43345866E-28, 8.43345866E-28, ] - [ -8.43345866E-28, 8.43345866E-28, -8.43345866E-28, ] force_length_stats: {min: 1.46071789E-27, max: 1.46071789E-27, mean: 1.46071789E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75008050 2 2.00000 1.74148980 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.006200000000 0.006200000000 0.006200000000 0.256200000000 0.256200000000 0.256200000000 rms dE/dt= 2.5366E-26; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 -0.000000000000 0.000000000000 2 0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.03352094194902 0.03352094194902 0.03352094194902 2 1.38517182699002 1.38517182699002 1.38517182699002 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 0.00000000000000 2 -0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 8.4334587E-28 8.4334587E-28 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 0.00000000000000 2 -0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 4.3366584E-26 4.3366584E-26 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS631_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 631, } comment : Components of total free energy in Hartree kinetic : 3.18176364462892E+00 hartree : 5.97095313908179E-01 xc : -3.56480320109793E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847727920E+00 non_local_psp : 1.93578749276810E+00 total_energy : -8.74852102537540E+00 total_energy_eV : -2.38059363828771E+02 band_energy : 4.07197781799693E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380878E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380878E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380878E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329766E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329766E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329766E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 632 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 632, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 622. mkfilename : getden/=0, take file _DEN from output of DATASET 631. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS622_WFK ================================================================================ prteigrs : about to open file t34o_DS632_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.32E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.18E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 632, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 6.2000E-03, 6.2000E-03, 6.2000E-03, Si] - [ 2.5620E-01, 2.5620E-01, 2.5620E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75008050 2 2.00000 1.74148980 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.143E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.006200000000 0.006200000000 0.006200000000 0.256200000000 0.256200000000 0.256200000000 cartesian coordinates (angstrom) at end: 1 0.03352094194902 0.03352094194902 0.03352094194902 2 1.38517182699002 1.38517182699002 1.38517182699002 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS632_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 641 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 641, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 631. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS631_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 641, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210253817 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210253818 -9.770E-14 1.074E-19 9.751E-13 ETOT 3 -8.7485210253818 -1.066E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.066E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380882E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380882E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380882E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 641, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -1.066E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380882E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380882E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380882E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 6.3000E-03, 6.3000E-03, 6.3000E-03, Si] - [ 2.5630E-01, 2.5630E-01, 2.5630E-01, Si] cartesian_forces: # hartree/bohr - [ 1.43368797E-26, -4.21672933E-27, -5.90342106E-27, ] - [ -1.43368797E-26, 4.21672933E-27, 5.90342106E-27, ] force_length_stats: {min: 1.60678968E-26, max: 1.60678968E-26, mean: 1.60678968E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75006638 2 2.00000 1.74151997 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.006300000000 0.006300000000 0.006300000000 0.256300000000 0.256300000000 0.256300000000 rms dE/dt= 6.9290E-26; max dE/dt= 1.0340E-25; dE/dt below (all hartree) 1 0.000000000000 -0.000000000000 0.000000000000 2 -0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.03406160230303 0.03406160230303 0.03406160230303 2 1.38571248734404 1.38571248734404 1.38571248734404 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 9.2768045E-27 1.4336880E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 4.7703243E-25 7.3723194E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS641_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 641, } comment : Components of total free energy in Hartree kinetic : 3.18176364463866E+00 hartree : 5.97095313908653E-01 xc : -3.56480320110625E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847732263E+00 non_local_psp : 1.93578749280324E+00 total_energy : -8.74852102538180E+00 total_energy_eV : -2.38059363828945E+02 band_energy : 4.07197781793350E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380882E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380882E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380882E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329768E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329768E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329768E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 642 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 642, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 632. mkfilename : getden/=0, take file _DEN from output of DATASET 641. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS632_WFK ================================================================================ prteigrs : about to open file t34o_DS642_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.31E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.18E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 642, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 6.3000E-03, 6.3000E-03, 6.3000E-03, Si] - [ 2.5630E-01, 2.5630E-01, 2.5630E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75006638 2 2.00000 1.74151997 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.142E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.006300000000 0.006300000000 0.006300000000 0.256300000000 0.256300000000 0.256300000000 cartesian coordinates (angstrom) at end: 1 0.03406160230303 0.03406160230303 0.03406160230303 2 1.38571248734404 1.38571248734404 1.38571248734404 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS642_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 651 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 651, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 641. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS641_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 651, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210253870 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210253871 -1.119E-13 1.074E-19 9.751E-13 ETOT 3 -8.7485210253871 -2.842E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 2.842E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380888E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380888E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380888E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 651, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -2.842E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380888E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380888E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380888E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 6.4000E-03, 6.4000E-03, 6.4000E-03, Si] - [ 2.5640E-01, 2.5640E-01, 2.5640E-01, Si] cartesian_forces: # hartree/bohr - [ -4.21672933E-27, 2.53003760E-27, -1.09634963E-26, ] - [ 4.21672933E-27, -2.53003760E-27, 1.09634963E-26, ] force_length_stats: {min: 1.20158290E-26, max: 1.20158290E-26, mean: 1.20158290E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75005117 2 2.00000 1.74154899 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.006400000000 0.006400000000 0.006400000000 0.256400000000 0.256400000000 0.256400000000 rms dE/dt= 5.7587E-26; max dE/dt= 8.6165E-26; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.03460226265705 0.03460226265705 0.03460226265705 2 1.38625314769806 1.38625314769806 1.38625314769806 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 6.9373421E-27 1.0963496E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 3.5673244E-25 5.6376560E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS651_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 651, } comment : Components of total free energy in Hartree kinetic : 3.18176364464800E+00 hartree : 5.97095313909111E-01 xc : -3.56480320111342E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847736411E+00 non_local_psp : 1.93578749283677E+00 total_energy : -8.74852102538713E+00 total_energy_eV : -2.38059363829090E+02 band_energy : 4.07197781787344E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380888E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380888E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380888E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329769E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329769E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329769E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 652 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 652, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 642. mkfilename : getden/=0, take file _DEN from output of DATASET 651. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS642_WFK ================================================================================ prteigrs : about to open file t34o_DS652_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.31E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.18E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 652, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 6.4000E-03, 6.4000E-03, 6.4000E-03, Si] - [ 2.5640E-01, 2.5640E-01, 2.5640E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75005117 2 2.00000 1.74154899 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.141E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.006400000000 0.006400000000 0.006400000000 0.256400000000 0.256400000000 0.256400000000 cartesian coordinates (angstrom) at end: 1 0.03460226265705 0.03460226265705 0.03460226265705 2 1.38625314769806 1.38625314769806 1.38625314769806 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS652_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 661 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 661, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 651. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS651_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 661, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210253933 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210253934 -1.048E-13 1.074E-19 9.751E-13 ETOT 3 -8.7485210253934 2.487E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 2.487E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380893E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380893E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380893E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 661, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 2.487E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380893E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380893E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380893E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 6.5000E-03, 6.5000E-03, 6.5000E-03, Si] - [ 2.5650E-01, 2.5650E-01, 2.5650E-01, Si] cartesian_forces: # hartree/bohr - [ -7.59011280E-27, 2.53003760E-27, -8.43345866E-28, ] - [ 7.59011280E-27, -2.53003760E-27, 8.43345866E-28, ] force_length_stats: {min: 8.04500682E-27, max: 8.04500682E-27, mean: 8.04500682E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75003485 2 2.00000 1.74157687 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.006500000000 0.006500000000 0.006500000000 0.256500000000 0.256500000000 0.256500000000 rms dE/dt= 4.8232E-26; max dE/dt= 3.4466E-26; dE/dt below (all hartree) 1 0.000000000000 -0.000000000000 0.000000000000 2 0.000000000000 -0.000000000000 -0.000000000000 cartesian coordinates (angstrom) at end: 1 0.03514292301107 0.03514292301107 0.03514292301107 2 1.38679380805207 1.38679380805207 1.38679380805207 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 4.6447869E-27 7.5901128E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 2.3884452E-25 3.9029926E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS661_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 661, } comment : Components of total free energy in Hartree kinetic : 3.18176364465702E+00 hartree : 5.97095313909623E-01 xc : -3.56480320112151E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847740416E+00 non_local_psp : 1.93578749286908E+00 total_energy : -8.74852102539342E+00 total_energy_eV : -2.38059363829261E+02 band_energy : 4.07197781781471E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380893E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380893E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380893E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329771E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329771E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329771E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 662 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 662, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 652. mkfilename : getden/=0, take file _DEN from output of DATASET 661. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS652_WFK ================================================================================ prteigrs : about to open file t34o_DS662_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.30E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.18E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 662, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 6.5000E-03, 6.5000E-03, 6.5000E-03, Si] - [ 2.5650E-01, 2.5650E-01, 2.5650E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75003485 2 2.00000 1.74157687 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.140E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.006500000000 0.006500000000 0.006500000000 0.256500000000 0.256500000000 0.256500000000 cartesian coordinates (angstrom) at end: 1 0.03514292301107 0.03514292301107 0.03514292301107 2 1.38679380805207 1.38679380805207 1.38679380805207 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS662_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 671 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 671, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 661. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS661_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 671, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210253985 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210253986 -1.172E-13 1.074E-19 9.751E-13 ETOT 3 -8.7485210253986 -8.882E-15 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 8.882E-15 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380892E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380892E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380892E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 671, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -8.882E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380892E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380892E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380892E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 6.6000E-03, 6.6000E-03, 6.6000E-03, Si] - [ 2.5660E-01, 2.5660E-01, 2.5660E-01, Si] cartesian_forces: # hartree/bohr - [ 5.90342106E-27, -1.09634963E-26, -8.43345866E-28, ] - [ -5.90342106E-27, 1.09634963E-26, 8.43345866E-28, ] force_length_stats: {min: 1.24803791E-26, max: 1.24803791E-26, mean: 1.24803791E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75001742 2 2.00000 1.74160361 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.006600000000 0.006600000000 0.006600000000 0.256600000000 0.256600000000 0.256600000000 rms dE/dt= 4.8232E-26; max dE/dt= 3.4466E-26; dE/dt below (all hartree) 1 0.000000000000 -0.000000000000 0.000000000000 2 -0.000000000000 0.000000000000 -0.000000000000 cartesian coordinates (angstrom) at end: 1 0.03568358336508 0.03568358336508 0.03568358336508 2 1.38733446840609 1.38733446840609 1.38733446840609 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 7.2055502E-27 1.0963496E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 3.7052426E-25 5.6376560E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS671_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 671, } comment : Components of total free energy in Hartree kinetic : 3.18176364466562E+00 hartree : 5.97095313910112E-01 xc : -3.56480320112843E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847744228E+00 non_local_psp : 1.93578749289982E+00 total_energy : -8.74852102539863E+00 total_energy_eV : -2.38059363829403E+02 band_energy : 4.07197781776033E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380892E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380892E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380892E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329770E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329770E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329770E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 672 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 672, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 662. mkfilename : getden/=0, take file _DEN from output of DATASET 671. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS662_WFK ================================================================================ prteigrs : about to open file t34o_DS672_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.30E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.17E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 672, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 6.6000E-03, 6.6000E-03, 6.6000E-03, Si] - [ 2.5660E-01, 2.5660E-01, 2.5660E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75001742 2 2.00000 1.74160361 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.139E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.006600000000 0.006600000000 0.006600000000 0.256600000000 0.256600000000 0.256600000000 cartesian coordinates (angstrom) at end: 1 0.03568358336508 0.03568358336508 0.03568358336508 2 1.38733446840609 1.38733446840609 1.38733446840609 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS672_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 681 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 681, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 671. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS671_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 681, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210254038 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210254039 -8.527E-14 1.074E-19 9.751E-13 ETOT 3 -8.7485210254039 -2.487E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 2.487E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380890E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380890E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380890E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 681, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -2.487E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380890E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380890E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380890E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 6.7000E-03, 6.7000E-03, 6.7000E-03, Si] - [ 2.5670E-01, 2.5670E-01, 2.5670E-01, Si] cartesian_forces: # hartree/bohr - [ -1.29736346E-44, -1.68669173E-27, 6.74676693E-27, ] - [ 1.29736346E-44, 1.68669173E-27, -6.74676693E-27, ] force_length_stats: {min: 6.95440817E-27, max: 6.95440817E-27, mean: 6.95440817E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74999889 2 2.00000 1.74162921 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.006700000000 0.006700000000 0.006700000000 0.256700000000 0.256700000000 0.256700000000 rms dE/dt= 3.5873E-26; max dE/dt= 6.8932E-26; dE/dt below (all hartree) 1 -0.000000000000 0.000000000000 -0.000000000000 2 0.000000000000 0.000000000000 -0.000000000000 cartesian coordinates (angstrom) at end: 1 0.03622424371910 0.03622424371910 0.03622424371910 2 1.38787512876011 1.38787512876011 1.38787512876011 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 4.0151294E-27 6.7467669E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 2.0646624E-25 3.4693268E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS681_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 681, } comment : Components of total free energy in Hartree kinetic : 3.18176364467381E+00 hartree : 5.97095313910581E-01 xc : -3.56480320113538E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847747848E+00 non_local_psp : 1.93578749292901E+00 total_energy : -8.74852102540394E+00 total_energy_eV : -2.38059363829547E+02 band_energy : 4.07197781770771E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380890E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380890E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380890E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329770E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329770E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329770E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 682 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 682, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 672. mkfilename : getden/=0, take file _DEN from output of DATASET 681. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS672_WFK ================================================================================ prteigrs : about to open file t34o_DS682_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.30E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.17E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 682, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 6.7000E-03, 6.7000E-03, 6.7000E-03, Si] - [ 2.5670E-01, 2.5670E-01, 2.5670E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74999889 2 2.00000 1.74162921 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.138E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.006700000000 0.006700000000 0.006700000000 0.256700000000 0.256700000000 0.256700000000 cartesian coordinates (angstrom) at end: 1 0.03622424371910 0.03622424371910 0.03622424371910 2 1.38787512876011 1.38787512876011 1.38787512876011 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS682_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 691 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 691, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 681. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS681_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 691, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210254091 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210254092 -6.040E-14 1.074E-19 9.751E-13 ETOT 3 -8.7485210254092 -1.066E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.066E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380890E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380890E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380890E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 691, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -1.066E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380890E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380890E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380890E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 6.8000E-03, 6.8000E-03, 6.8000E-03, Si] - [ 2.5680E-01, 2.5680E-01, 2.5680E-01, Si] cartesian_forces: # hartree/bohr - [ 1.09634963E-26, -7.59011280E-27, 4.21672933E-27, ] - [ -1.09634963E-26, 7.59011280E-27, -4.21672933E-27, ] force_length_stats: {min: 1.39853090E-26, max: 1.39853090E-26, mean: 1.39853090E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74997925 2 2.00000 1.74165367 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.006800000000 0.006800000000 0.006800000000 0.256800000000 0.256800000000 0.256800000000 rms dE/dt= 5.1218E-26; max dE/dt= 1.0340E-25; dE/dt below (all hartree) 1 0.000000000000 -0.000000000000 -0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.03676490407312 0.03676490407312 0.03676490407312 2 1.38841578911412 1.38841578911412 1.38841578911412 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 0.00000000000000 2 -0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 8.0744219E-27 1.0963496E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 0.00000000000000 2 -0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 4.1520343E-25 5.6376560E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS691_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 691, } comment : Components of total free energy in Hartree kinetic : 3.18176364468159E+00 hartree : 5.97095313911066E-01 xc : -3.56480320114219E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847751290E+00 non_local_psp : 1.93578749295670E+00 total_energy : -8.74852102540920E+00 total_energy_eV : -2.38059363829691E+02 band_energy : 4.07197781765739E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380890E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380890E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380890E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329770E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329770E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329770E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 692 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 692, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 682. mkfilename : getden/=0, take file _DEN from output of DATASET 691. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS682_WFK ================================================================================ prteigrs : about to open file t34o_DS692_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.29E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.17E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 692, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 6.8000E-03, 6.8000E-03, 6.8000E-03, Si] - [ 2.5680E-01, 2.5680E-01, 2.5680E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74997925 2 2.00000 1.74165367 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.137E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.006800000000 0.006800000000 0.006800000000 0.256800000000 0.256800000000 0.256800000000 cartesian coordinates (angstrom) at end: 1 0.03676490407312 0.03676490407312 0.03676490407312 2 1.38841578911412 1.38841578911412 1.38841578911412 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS692_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 701 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 701, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 691. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS691_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 701, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210254137 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210254138 -1.261E-13 1.074E-19 9.751E-13 ETOT 3 -8.7485210254138 3.375E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 3.375E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380887E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380887E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380887E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 701, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 3.375E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380887E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380887E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380887E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 6.9000E-03, 6.9000E-03, 6.9000E-03, Si] - [ 2.5690E-01, 2.5690E-01, 2.5690E-01, Si] cartesian_forces: # hartree/bohr - [ 8.43345866E-28, -2.53003760E-27, 8.43345866E-28, ] - [ -8.43345866E-28, 2.53003760E-27, -8.43345866E-28, ] force_length_stats: {min: 2.79706181E-27, max: 2.79706181E-27, mean: 2.79706181E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74995850 2 2.00000 1.74167700 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.006900000000 0.006900000000 0.006900000000 0.256900000000 0.256900000000 0.256900000000 rms dE/dt= 1.2186E-26; max dE/dt= 1.7233E-26; dE/dt below (all hartree) 1 0.000000000000 -0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.03730556442713 0.03730556442713 0.03730556442713 2 1.38895644946814 1.38895644946814 1.38895644946814 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 0.00000000000000 2 -0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 1.6148844E-27 2.5300376E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 0.00000000000000 2 -0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 8.3040687E-26 1.3009975E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS701_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 701, } comment : Components of total free energy in Hartree kinetic : 3.18176364468890E+00 hartree : 5.97095313911497E-01 xc : -3.56480320114826E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847754515E+00 non_local_psp : 1.93578749298267E+00 total_energy : -8.74852102541381E+00 total_energy_eV : -2.38059363829816E+02 band_energy : 4.07197781761037E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380887E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380887E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380887E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329769E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329769E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329769E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 702 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 702, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 692. mkfilename : getden/=0, take file _DEN from output of DATASET 701. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS692_WFK ================================================================================ prteigrs : about to open file t34o_DS702_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.29E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.17E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 702, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 6.9000E-03, 6.9000E-03, 6.9000E-03, Si] - [ 2.5690E-01, 2.5690E-01, 2.5690E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74995850 2 2.00000 1.74167700 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.137E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.006900000000 0.006900000000 0.006900000000 0.256900000000 0.256900000000 0.256900000000 cartesian coordinates (angstrom) at end: 1 0.03730556442713 0.03730556442713 0.03730556442713 2 1.38895644946814 1.38895644946814 1.38895644946814 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS702_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 711 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 711, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 701. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS701_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 711, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210254184 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210254185 -9.770E-14 1.074E-19 9.751E-13 ETOT 3 -8.7485210254185 -1.066E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.066E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380885E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380885E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380885E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 711, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -1.066E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380885E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380885E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380885E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 7.0000E-03, 7.0000E-03, 7.0000E-03, Si] - [ 2.5700E-01, 2.5700E-01, 2.5700E-01, Si] cartesian_forces: # hartree/bohr - [ -5.06007520E-27, 3.37338346E-27, -1.68669173E-27, ] - [ 5.06007520E-27, -3.37338346E-27, 1.68669173E-27, ] force_length_stats: {min: 6.31102258E-27, max: 6.31102258E-27, mean: 6.31102258E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74993664 2 2.00000 1.74169919 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.007000000000 0.007000000000 0.007000000000 0.257000000000 0.257000000000 0.257000000000 rms dE/dt= 4.5594E-26; max dE/dt= 5.1699E-26; dE/dt below (all hartree) 1 -0.000000000000 0.000000000000 0.000000000000 2 -0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.03784622478115 0.03784622478115 0.03784622478115 2 1.38949710982216 1.38949710982216 1.38949710982216 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 3.6436706E-27 5.0600752E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.8736506E-25 2.6019951E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS711_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 711, } comment : Components of total free energy in Hartree kinetic : 3.18176364469577E+00 hartree : 5.97095313911926E-01 xc : -3.56480320115433E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847757547E+00 non_local_psp : 1.93578749300705E+00 total_energy : -8.74852102541852E+00 total_energy_eV : -2.38059363829944E+02 band_energy : 4.07197781756544E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380885E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380885E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380885E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329769E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329769E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329769E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 712 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 712, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 702. mkfilename : getden/=0, take file _DEN from output of DATASET 711. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS702_WFK ================================================================================ prteigrs : about to open file t34o_DS712_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.29E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.17E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 712, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 7.0000E-03, 7.0000E-03, 7.0000E-03, Si] - [ 2.5700E-01, 2.5700E-01, 2.5700E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74993664 2 2.00000 1.74169919 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.136E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.007000000000 0.007000000000 0.007000000000 0.257000000000 0.257000000000 0.257000000000 cartesian coordinates (angstrom) at end: 1 0.03784622478115 0.03784622478115 0.03784622478115 2 1.38949710982216 1.38949710982216 1.38949710982216 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS712_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 721 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 721, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 711. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS711_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 721, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210254227 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210254228 -9.059E-14 1.074E-19 9.751E-13 ETOT 3 -8.7485210254228 -1.421E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.421E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380884E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380884E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380884E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 721, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -1.421E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380884E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380884E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380884E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 7.1000E-03, 7.1000E-03, 7.1000E-03, Si] - [ 2.5710E-01, 2.5710E-01, 2.5710E-01, Si] cartesian_forces: # hartree/bohr - [ -5.06007520E-27, 3.37338346E-27, -1.68669173E-27, ] - [ 5.06007520E-27, -3.37338346E-27, 1.68669173E-27, ] force_length_stats: {min: 6.31102258E-27, max: 6.31102258E-27, mean: 6.31102258E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74991367 2 2.00000 1.74172024 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.007100000000 0.007100000000 0.007100000000 0.257100000000 0.257100000000 0.257100000000 rms dE/dt= 4.5594E-26; max dE/dt= 5.1699E-26; dE/dt below (all hartree) 1 -0.000000000000 0.000000000000 0.000000000000 2 -0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.03838688513516 0.03838688513516 0.03838688513516 2 1.39003777017617 1.39003777017617 1.39003777017617 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 3.6436706E-27 5.0600752E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.8736506E-25 2.6019951E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS721_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 721, } comment : Components of total free energy in Hartree kinetic : 3.18176364470217E+00 hartree : 5.97095313912299E-01 xc : -3.56480320115990E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847760366E+00 non_local_psp : 1.93578749302977E+00 total_energy : -8.74852102542281E+00 total_energy_eV : -2.38059363830061E+02 band_energy : 4.07197781752380E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380884E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380884E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380884E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329768E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329768E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329768E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 722 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 722, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 712. mkfilename : getden/=0, take file _DEN from output of DATASET 721. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS712_WFK ================================================================================ prteigrs : about to open file t34o_DS722_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.29E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.17E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 722, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 7.1000E-03, 7.1000E-03, 7.1000E-03, Si] - [ 2.5710E-01, 2.5710E-01, 2.5710E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74991367 2 2.00000 1.74172024 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.135E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.007100000000 0.007100000000 0.007100000000 0.257100000000 0.257100000000 0.257100000000 cartesian coordinates (angstrom) at end: 1 0.03838688513516 0.03838688513516 0.03838688513516 2 1.39003777017617 1.39003777017617 1.39003777017617 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS722_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 731 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 731, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 721. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS721_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 731, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210254268 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210254268 -8.704E-14 1.074E-19 9.751E-13 ETOT 3 -8.7485210254268 1.243E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.243E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380883E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380883E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380883E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 731, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 1.243E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380883E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380883E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380883E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 7.2000E-03, 7.2000E-03, 7.2000E-03, Si] - [ 2.5720E-01, 2.5720E-01, 2.5720E-01, Si] cartesian_forces: # hartree/bohr - [ 3.37338346E-27, 2.59472691E-44, -3.37338346E-27, ] - [ -3.37338346E-27, -2.59472691E-44, 3.37338346E-27, ] force_length_stats: {min: 4.77068465E-27, max: 4.77068465E-27, mean: 4.77068465E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74988958 2 2.00000 1.74174017 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.007200000000 0.007200000000 0.007200000000 0.257200000000 0.257200000000 0.257200000000 rms dE/dt= 1.9899E-26; max dE/dt= 3.4466E-26; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 -0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.03892754548918 0.03892754548918 0.03892754548918 2 1.39057843053019 1.39057843053019 1.39057843053019 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 2.7543561E-27 3.3733835E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.4163467E-25 1.7346634E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS731_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 731, } comment : Components of total free energy in Hartree kinetic : 3.18176364470812E+00 hartree : 5.97095313912681E-01 xc : -3.56480320116512E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847762985E+00 non_local_psp : 1.93578749305082E+00 total_energy : -8.74852102542683E+00 total_energy_eV : -2.38059363830170E+02 band_energy : 4.07197781748514E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380883E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380883E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380883E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329768E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329768E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329768E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 732 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 732, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 722. mkfilename : getden/=0, take file _DEN from output of DATASET 731. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS722_WFK ================================================================================ prteigrs : about to open file t34o_DS732_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.29E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.17E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 732, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 7.2000E-03, 7.2000E-03, 7.2000E-03, Si] - [ 2.5720E-01, 2.5720E-01, 2.5720E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74988958 2 2.00000 1.74174017 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.135E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.007200000000 0.007200000000 0.007200000000 0.257200000000 0.257200000000 0.257200000000 cartesian coordinates (angstrom) at end: 1 0.03892754548918 0.03892754548918 0.03892754548918 2 1.39057843053019 1.39057843053019 1.39057843053019 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS732_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 741 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 741, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 731. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS731_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 741, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210254305 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210254306 -1.368E-13 1.074E-19 9.751E-13 ETOT 3 -8.7485210254305 3.908E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 3.908E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380885E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380885E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380885E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 741, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 3.908E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380885E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380885E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380885E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 7.3000E-03, 7.3000E-03, 7.3000E-03, Si] - [ 2.5730E-01, 2.5730E-01, 2.5730E-01, Si] cartesian_forces: # hartree/bohr - [ 8.43345866E-28, -8.43345866E-28, 8.43345866E-28, ] - [ -8.43345866E-28, 8.43345866E-28, -8.43345866E-28, ] force_length_stats: {min: 1.46071789E-27, max: 1.46071789E-27, mean: 1.46071789E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74986438 2 2.00000 1.74175896 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.007300000000 0.007300000000 0.007300000000 0.257300000000 0.257300000000 0.257300000000 rms dE/dt= 1.5731E-26; max dE/dt= 1.7233E-26; dE/dt below (all hartree) 1 0.000000000000 -0.000000000000 -0.000000000000 2 0.000000000000 0.000000000000 -0.000000000000 cartesian coordinates (angstrom) at end: 1 0.03946820584320 0.03946820584320 0.03946820584320 2 1.39111909088420 1.39111909088420 1.39111909088420 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 0.00000000000000 2 -0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 8.4334587E-28 8.4334587E-28 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 0.00000000000000 2 -0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 4.3366584E-26 4.3366584E-26 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS741_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 741, } comment : Components of total free energy in Hartree kinetic : 3.18176364471358E+00 hartree : 5.97095313913028E-01 xc : -3.56480320116995E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847765386E+00 non_local_psp : 1.93578749307013E+00 total_energy : -8.74852102543055E+00 total_energy_eV : -2.38059363830271E+02 band_energy : 4.07197781744919E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380885E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380885E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380885E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329768E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329768E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329768E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 742 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 742, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 732. mkfilename : getden/=0, take file _DEN from output of DATASET 741. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS732_WFK ================================================================================ prteigrs : about to open file t34o_DS742_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.28E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.17E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 742, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 7.3000E-03, 7.3000E-03, 7.3000E-03, Si] - [ 2.5730E-01, 2.5730E-01, 2.5730E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74986438 2 2.00000 1.74175896 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.134E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.007300000000 0.007300000000 0.007300000000 0.257300000000 0.257300000000 0.257300000000 cartesian coordinates (angstrom) at end: 1 0.03946820584320 0.03946820584320 0.03946820584320 2 1.39111909088420 1.39111909088420 1.39111909088420 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS742_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 751 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 751, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 741. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS741_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 751, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210254343 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210254344 -1.155E-13 1.074E-19 9.751E-13 ETOT 3 -8.7485210254344 -5.329E-15 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 5.329E-15 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380888E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380888E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380888E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 751, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -5.329E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380888E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380888E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380888E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 7.4000E-03, 7.4000E-03, 7.4000E-03, Si] - [ 2.5740E-01, 2.5740E-01, 2.5740E-01, Si] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74983805 2 2.00000 1.74177662 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.007400000000 0.007400000000 0.007400000000 0.257400000000 0.257400000000 0.257400000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.04000886619721 0.04000886619721 0.04000886619721 2 1.39165975123822 1.39165975123822 1.39165975123822 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS751_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 751, } comment : Components of total free energy in Hartree kinetic : 3.18176364471858E+00 hartree : 5.97095313913359E-01 xc : -3.56480320117475E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847767582E+00 non_local_psp : 1.93578749308774E+00 total_energy : -8.74852102543437E+00 total_energy_eV : -2.38059363830376E+02 band_energy : 4.07197781741583E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380888E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380888E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380888E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329769E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329769E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329769E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 752 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 752, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 742. mkfilename : getden/=0, take file _DEN from output of DATASET 751. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS742_WFK ================================================================================ prteigrs : about to open file t34o_DS752_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.28E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 752, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 7.4000E-03, 7.4000E-03, 7.4000E-03, Si] - [ 2.5740E-01, 2.5740E-01, 2.5740E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74983805 2 2.00000 1.74177662 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.134E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.007400000000 0.007400000000 0.007400000000 0.257400000000 0.257400000000 0.257400000000 cartesian coordinates (angstrom) at end: 1 0.04000886619721 0.04000886619721 0.04000886619721 2 1.39165975123822 1.39165975123822 1.39165975123822 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS752_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 761 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 761, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 751. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS751_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 761, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210254370 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210254371 -1.119E-13 1.074E-19 9.751E-13 ETOT 3 -8.7485210254371 7.105E-15 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 7.105E-15 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380892E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380892E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380892E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 761, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 7.105E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380892E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380892E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380892E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 7.5000E-03, 7.5000E-03, 7.5000E-03, Si] - [ 2.5750E-01, 2.5750E-01, 2.5750E-01, Si] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74981061 2 2.00000 1.74179316 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.007500000000 0.007500000000 0.007500000000 0.257500000000 0.257500000000 0.257500000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.04054952655123 0.04054952655123 0.04054952655123 2 1.39220041159224 1.39220041159224 1.39220041159224 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS761_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 761, } comment : Components of total free energy in Hartree kinetic : 3.18176364472306E+00 hartree : 5.97095313913639E-01 xc : -3.56480320117841E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847769546E+00 non_local_psp : 1.93578749310351E+00 total_energy : -8.74852102543712E+00 total_energy_eV : -2.38059363830450E+02 band_energy : 4.07197781738646E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380892E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380892E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380892E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329770E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329770E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329770E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 762 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 762, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 752. mkfilename : getden/=0, take file _DEN from output of DATASET 761. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS752_WFK ================================================================================ prteigrs : about to open file t34o_DS762_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.28E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 762, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 7.5000E-03, 7.5000E-03, 7.5000E-03, Si] - [ 2.5750E-01, 2.5750E-01, 2.5750E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74981061 2 2.00000 1.74179316 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.133E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.007500000000 0.007500000000 0.007500000000 0.257500000000 0.257500000000 0.257500000000 cartesian coordinates (angstrom) at end: 1 0.04054952655123 0.04054952655123 0.04054952655123 2 1.39220041159224 1.39220041159224 1.39220041159224 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS762_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 771 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 771, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 761. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS761_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 771, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210254399 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210254400 -8.171E-14 1.074E-19 9.751E-13 ETOT 3 -8.7485210254400 -8.882E-15 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 8.882E-15 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380895E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380895E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380895E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 771, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -8.882E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380895E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380895E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380895E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 7.6000E-03, 7.6000E-03, 7.6000E-03, Si] - [ 2.5760E-01, 2.5760E-01, 2.5760E-01, Si] cartesian_forces: # hartree/bohr - [ 0.00000000E+00, -1.68669173E-27, 3.37338346E-27, ] - [ 0.00000000E+00, 1.68669173E-27, -3.37338346E-27, ] force_length_stats: {min: 3.77155737E-27, max: 3.77155737E-27, mean: 3.77155737E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74978205 2 2.00000 1.74180856 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.007600000000 0.007600000000 0.007600000000 0.257600000000 0.257600000000 0.257600000000 rms dE/dt= 1.4071E-26; max dE/dt= 1.7233E-26; dE/dt below (all hartree) 1 0.000000000000 -0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 -0.000000000000 cartesian coordinates (angstrom) at end: 1 0.04109018690525 0.04109018690525 0.04109018690525 2 1.39274107194625 1.39274107194625 1.39274107194625 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 2.1775097E-27 3.3733835E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 1.1197204E-25 1.7346634E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS771_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 771, } comment : Components of total free energy in Hartree kinetic : 3.18176364472705E+00 hartree : 5.97095313913878E-01 xc : -3.56480320118206E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847771296E+00 non_local_psp : 1.93578749311760E+00 total_energy : -8.74852102543997E+00 total_energy_eV : -2.38059363830528E+02 band_energy : 4.07197781735972E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380895E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380895E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380895E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329771E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329771E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329771E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 772 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 772, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 762. mkfilename : getden/=0, take file _DEN from output of DATASET 771. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS762_WFK ================================================================================ prteigrs : about to open file t34o_DS772_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.28E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 772, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 7.6000E-03, 7.6000E-03, 7.6000E-03, Si] - [ 2.5760E-01, 2.5760E-01, 2.5760E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74978205 2 2.00000 1.74180856 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.133E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.007600000000 0.007600000000 0.007600000000 0.257600000000 0.257600000000 0.257600000000 cartesian coordinates (angstrom) at end: 1 0.04109018690525 0.04109018690525 0.04109018690525 2 1.39274107194625 1.39274107194625 1.39274107194625 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS772_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 781 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 781, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 771. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS771_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 781, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210254424 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210254426 -1.439E-13 1.074E-19 9.751E-13 ETOT 3 -8.7485210254425 2.132E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 2.132E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380890E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380890E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380890E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 781, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 2.132E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380890E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380890E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380890E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 7.7000E-03, 7.7000E-03, 7.7000E-03, Si] - [ 2.5770E-01, 2.5770E-01, 2.5770E-01, Si] cartesian_forces: # hartree/bohr - [ 8.43345866E-28, 6.48681728E-45, -8.43345866E-28, ] - [ -8.43345866E-28, -6.48681728E-45, 8.43345866E-28, ] force_length_stats: {min: 1.19267116E-27, max: 1.19267116E-27, mean: 1.19267116E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.76099768 2 2.00000 1.74182285 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.007700000000 0.007700000000 0.007700000000 0.257700000000 0.257700000000 0.257700000000 rms dE/dt= 4.9747E-27; max dE/dt= 8.6165E-27; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 -0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.04163084725926 0.04163084725926 0.04163084725926 2 1.39328173230027 1.39328173230027 1.39328173230027 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 6.8858902E-28 8.4334587E-28 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 3.5408668E-26 4.3366584E-26 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS781_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 781, } comment : Components of total free energy in Hartree kinetic : 3.18176364473054E+00 hartree : 5.97095313914101E-01 xc : -3.56480320118533E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847772830E+00 non_local_psp : 1.93578749312992E+00 total_energy : -8.74852102544255E+00 total_energy_eV : -2.38059363830598E+02 band_energy : 4.07197781733624E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380890E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380890E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380890E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329770E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329770E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329770E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 782 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 782, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 772. mkfilename : getden/=0, take file _DEN from output of DATASET 781. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS772_WFK ================================================================================ prteigrs : about to open file t34o_DS782_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.28E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 782, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 7.7000E-03, 7.7000E-03, 7.7000E-03, Si] - [ 2.5770E-01, 2.5770E-01, 2.5770E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.76099768 2 2.00000 1.74182285 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.133E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.007700000000 0.007700000000 0.007700000000 0.257700000000 0.257700000000 0.257700000000 cartesian coordinates (angstrom) at end: 1 0.04163084725926 0.04163084725926 0.04163084725926 2 1.39328173230027 1.39328173230027 1.39328173230027 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS782_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 791 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 791, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 781. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS781_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 791, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210254444 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210254446 -1.261E-13 1.074E-19 9.751E-13 ETOT 3 -8.7485210254445 1.599E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.599E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380882E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380882E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380882E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 791, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 1.599E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380882E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380882E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380882E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 7.8000E-03, 7.8000E-03, 7.8000E-03, Si] - [ 2.5780E-01, 2.5780E-01, 2.5780E-01, Si] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.76097051 2 2.00000 1.76061059 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.007800000000 0.007800000000 0.007800000000 0.257800000000 0.257800000000 0.257800000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.04217150761328 0.04217150761328 0.04217150761328 2 1.39382239265429 1.39382239265429 1.39382239265429 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS791_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 791, } comment : Components of total free energy in Hartree kinetic : 3.18176364473352E+00 hartree : 5.97095313914277E-01 xc : -3.56480320118792E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847774135E+00 non_local_psp : 1.93578749314039E+00 total_energy : -8.74852102544455E+00 total_energy_eV : -2.38059363830652E+02 band_energy : 4.07197781731627E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380882E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380882E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380882E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329768E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329768E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329768E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 792 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 792, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 782. mkfilename : getden/=0, take file _DEN from output of DATASET 791. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS782_WFK ================================================================================ prteigrs : about to open file t34o_DS792_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.28E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 792, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 7.8000E-03, 7.8000E-03, 7.8000E-03, Si] - [ 2.5780E-01, 2.5780E-01, 2.5780E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.76097051 2 2.00000 1.76061059 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.132E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.007800000000 0.007800000000 0.007800000000 0.257800000000 0.257800000000 0.257800000000 cartesian coordinates (angstrom) at end: 1 0.04217150761328 0.04217150761328 0.04217150761328 2 1.39382239265429 1.39382239265429 1.39382239265429 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS792_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 801 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 801, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 791. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS791_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 801, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210254457 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210254458 -9.592E-14 1.074E-19 9.751E-13 ETOT 3 -8.7485210254458 3.375E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 3.375E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380876E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380876E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380876E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 801, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 3.375E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380876E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380876E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380876E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 7.9000E-03, 7.9000E-03, 7.9000E-03, Si] - [ 2.5790E-01, 2.5790E-01, 2.5790E-01, Si] cartesian_forces: # hartree/bohr - [ 2.10836467E-27, -1.68669173E-27, 1.26501880E-27, ] - [ -2.10836467E-27, 1.68669173E-27, -1.26501880E-27, ] force_length_stats: {min: 2.98167790E-27, max: 2.98167790E-27, mean: 2.98167790E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.76094222 2 2.00000 1.76064980 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.007900000000 0.007900000000 0.007900000000 0.257900000000 0.257900000000 0.257900000000 rms dE/dt= 1.0256E-26; max dE/dt= 1.7233E-26; dE/dt below (all hartree) 1 0.000000000000 -0.000000000000 0.000000000000 2 -0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.04271216796730 0.04271216796730 0.04271216796730 2 1.39436305300830 1.39436305300830 1.39436305300830 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 0.00000000000000 2 -0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 1.7214725E-27 2.1083647E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 0.00000000000000 2 -0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 8.8521670E-26 1.0841646E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS801_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 801, } comment : Components of total free energy in Hartree kinetic : 3.18176364473597E+00 hartree : 5.97095313914407E-01 xc : -3.56480320118965E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847775209E+00 non_local_psp : 1.93578749314904E+00 total_energy : -8.74852102544580E+00 total_energy_eV : -2.38059363830686E+02 band_energy : 4.07197781729998E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380876E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380876E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380876E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329766E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329766E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329766E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 802 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 802, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 792. mkfilename : getden/=0, take file _DEN from output of DATASET 801. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS792_WFK ================================================================================ prteigrs : about to open file t34o_DS802_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.28E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 802, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 7.9000E-03, 7.9000E-03, 7.9000E-03, Si] - [ 2.5790E-01, 2.5790E-01, 2.5790E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.76094222 2 2.00000 1.76064980 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.132E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.007900000000 0.007900000000 0.007900000000 0.257900000000 0.257900000000 0.257900000000 cartesian coordinates (angstrom) at end: 1 0.04271216796730 0.04271216796730 0.04271216796730 2 1.39436305300830 1.39436305300830 1.39436305300830 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS802_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 811 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 811, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 801. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS801_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 811, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210254466 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210254467 -7.638E-14 1.074E-19 9.750E-13 ETOT 3 -8.7485210254467 -1.066E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.066E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380873E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380873E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380873E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 811, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -1.066E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380873E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380873E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380873E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 8.0000E-03, 8.0000E-03, 8.0000E-03, Si] - [ 2.5800E-01, 2.5800E-01, 2.5800E-01, Si] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.76091281 2 2.00000 1.76068788 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.008000000000 0.008000000000 0.008000000000 0.258000000000 0.258000000000 0.258000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.04325282832131 0.04325282832131 0.04325282832131 2 1.39490371336232 1.39490371336232 1.39490371336232 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS811_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 811, } comment : Components of total free energy in Hartree kinetic : 3.18176364473792E+00 hartree : 5.97095313914513E-01 xc : -3.56480320119092E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847776061E+00 non_local_psp : 1.93578749315589E+00 total_energy : -8.74852102544669E+00 total_energy_eV : -2.38059363830711E+02 band_energy : 4.07197781728729E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380873E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380873E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380873E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329765E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329765E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329765E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 812 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 812, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 802. mkfilename : getden/=0, take file _DEN from output of DATASET 811. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS802_WFK ================================================================================ prteigrs : about to open file t34o_DS812_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.28E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 812, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 8.0000E-03, 8.0000E-03, 8.0000E-03, Si] - [ 2.5800E-01, 2.5800E-01, 2.5800E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.76091281 2 2.00000 1.76068788 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.132E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.008000000000 0.008000000000 0.008000000000 0.258000000000 0.258000000000 0.258000000000 cartesian coordinates (angstrom) at end: 1 0.04325282832131 0.04325282832131 0.04325282832131 2 1.39490371336232 1.39490371336232 1.39490371336232 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS812_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 821 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 821, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 811. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS811_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 821, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210254479 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210254480 -8.704E-14 1.074E-19 9.750E-13 ETOT 3 -8.7485210254479 2.487E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 2.487E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380873E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380873E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380873E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 821, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 2.487E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380873E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380873E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380873E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 8.1000E-03, 8.1000E-03, 8.1000E-03, Si] - [ 2.5810E-01, 2.5810E-01, 2.5810E-01, Si] cartesian_forces: # hartree/bohr - [ 1.37043703E-27, 4.21672933E-28, -1.47585527E-27, ] - [ -1.37043703E-27, -4.21672933E-28, 1.47585527E-27, ] force_length_stats: {min: 2.05768182E-27, max: 2.05768182E-27, mean: 2.05768182E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.76088227 2 2.00000 1.76072483 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.008100000000 0.008100000000 0.008100000000 0.258100000000 0.258100000000 0.258100000000 rms dE/dt= 1.1382E-26; max dE/dt= 1.2925E-26; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 -0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.04379348867533 0.04379348867533 0.04379348867533 2 1.39544437371634 1.39544437371634 1.39544437371634 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.1880032E-27 1.4758553E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 6.1089573E-26 7.5891523E-26 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS821_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 821, } comment : Components of total free energy in Hartree kinetic : 3.18176364473936E+00 hartree : 5.97095313914588E-01 xc : -3.56480320119245E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847776702E+00 non_local_psp : 1.93578749316106E+00 total_energy : -8.74852102544793E+00 total_energy_eV : -2.38059363830745E+02 band_energy : 4.07197781727765E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380873E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380873E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380873E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329765E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329765E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329765E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 822 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 822, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 812. mkfilename : getden/=0, take file _DEN from output of DATASET 821. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS812_WFK ================================================================================ prteigrs : about to open file t34o_DS822_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.28E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 822, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 8.1000E-03, 8.1000E-03, 8.1000E-03, Si] - [ 2.5810E-01, 2.5810E-01, 2.5810E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.76088227 2 2.00000 1.76072483 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.132E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.008100000000 0.008100000000 0.008100000000 0.258100000000 0.258100000000 0.258100000000 cartesian coordinates (angstrom) at end: 1 0.04379348867533 0.04379348867533 0.04379348867533 2 1.39544437371634 1.39544437371634 1.39544437371634 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS822_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 831 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 831, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 821. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS821_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 831, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210254486 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210254487 -1.279E-13 1.074E-19 9.750E-13 ETOT 3 -8.7485210254487 3.197E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 3.197E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380877E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380877E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380877E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 831, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 3.197E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380877E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380877E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380877E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 8.2000E-03, 8.2000E-03, 8.2000E-03, Si] - [ 2.5820E-01, 2.5820E-01, 2.5820E-01, Si] cartesian_forces: # hartree/bohr - [ -1.71304629E-28, 3.29431979E-28, -4.34850212E-28, ] - [ 1.71304629E-28, -3.29431979E-28, 4.34850212E-28, ] force_length_stats: {min: 5.71808894E-28, max: 5.71808894E-28, mean: 5.71808894E-28, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.76085060 2 2.00000 1.76076064 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.008200000000 0.008200000000 0.008200000000 0.258200000000 0.258200000000 0.258200000000 rms dE/dt= 3.9405E-27; max dE/dt= 4.3082E-27; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 -0.000000000000 2 0.000000000000 -0.000000000000 -0.000000000000 cartesian coordinates (angstrom) at end: 1 0.04433414902935 0.04433414902935 0.04433414902935 2 1.39598503407035 1.39598503407035 1.39598503407035 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 3.3013402E-28 4.3485021E-28 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.6976172E-26 2.2360895E-26 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS831_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 831, } comment : Components of total free energy in Hartree kinetic : 3.18176364474031E+00 hartree : 5.97095313914646E-01 xc : -3.56480320119340E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847777115E+00 non_local_psp : 1.93578749316438E+00 total_energy : -8.74852102544870E+00 total_energy_eV : -2.38059363830765E+02 band_energy : 4.07197781727075E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380877E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380877E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380877E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329766E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329766E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329766E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 832 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 832, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 822. mkfilename : getden/=0, take file _DEN from output of DATASET 831. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS822_WFK ================================================================================ prteigrs : about to open file t34o_DS832_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.27E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 832, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 8.2000E-03, 8.2000E-03, 8.2000E-03, Si] - [ 2.5820E-01, 2.5820E-01, 2.5820E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.76085060 2 2.00000 1.76076064 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.132E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.008200000000 0.008200000000 0.008200000000 0.258200000000 0.258200000000 0.258200000000 cartesian coordinates (angstrom) at end: 1 0.04433414902935 0.04433414902935 0.04433414902935 2 1.39598503407035 1.39598503407035 1.39598503407035 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS832_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 841 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 841, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 831. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS831_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 841, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210254492 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210254494 -1.155E-13 1.074E-19 9.750E-13 ETOT 3 -8.7485210254494 -3.553E-15 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 3.553E-15 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380885E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380885E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380885E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 841, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -3.553E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380885E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380885E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380885E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 8.3000E-03, 8.3000E-03, 8.3000E-03, Si] - [ 2.5830E-01, 2.5830E-01, 2.5830E-01, Si] cartesian_forces: # hartree/bohr - [ 2.10836467E-28, 1.26501880E-27, -2.53003760E-27, ] - [ -2.10836467E-28, -1.26501880E-27, 2.53003760E-27, ] force_length_stats: {min: 2.83651456E-27, max: 2.83651456E-27, mean: 2.83651456E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.76081781 2 2.00000 1.76079531 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.008300000000 0.008300000000 0.008300000000 0.258300000000 0.258300000000 0.258300000000 rms dE/dt= 1.0180E-26; max dE/dt= 1.2925E-26; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 -0.000000000000 2 0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.04487480938336 0.04487480938336 0.04487480938336 2 1.39652569442437 1.39652569442437 1.39652569442437 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.6376624E-27 2.5300376E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 8.4211982E-26 1.3009975E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS841_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 841, } comment : Components of total free energy in Hartree kinetic : 3.18176364474076E+00 hartree : 5.97095313914690E-01 xc : -3.56480320119414E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847777308E+00 non_local_psp : 1.93578749316590E+00 total_energy : -8.74852102544935E+00 total_energy_eV : -2.38059363830783E+02 band_energy : 4.07197781726709E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380885E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380885E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380885E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329768E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329768E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329768E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 842 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 842, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 832. mkfilename : getden/=0, take file _DEN from output of DATASET 841. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS832_WFK ================================================================================ prteigrs : about to open file t34o_DS842_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.27E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 842, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 8.3000E-03, 8.3000E-03, 8.3000E-03, Si] - [ 2.5830E-01, 2.5830E-01, 2.5830E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.76081781 2 2.00000 1.76079531 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.132E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.008300000000 0.008300000000 0.008300000000 0.258300000000 0.258300000000 0.258300000000 cartesian coordinates (angstrom) at end: 1 0.04487480938336 0.04487480938336 0.04487480938336 2 1.39652569442437 1.39652569442437 1.39652569442437 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS842_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 851 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 851, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 841. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS841_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 851, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210254485 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210254486 -1.066E-13 1.074E-19 9.750E-13 ETOT 3 -8.7485210254486 1.776E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.776E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380882E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380882E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380882E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 851, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 1.776E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380882E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380882E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380882E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 8.4000E-03, 8.4000E-03, 8.4000E-03, Si] - [ 2.5840E-01, 2.5840E-01, 2.5840E-01, Si] cartesian_forces: # hartree/bohr - [ 0.00000000E+00, 4.21672933E-28, -8.43345866E-28, ] - [ 0.00000000E+00, -4.21672933E-28, 8.43345866E-28, ] force_length_stats: {min: 9.42889343E-28, max: 9.42889343E-28, mean: 9.42889343E-28, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.76078388 2 2.00000 1.76082886 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.008400000000 0.008400000000 0.008400000000 0.258400000000 0.258400000000 0.258400000000 rms dE/dt= 3.5177E-27; max dE/dt= 4.3082E-27; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 -0.000000000000 2 0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.04541546973738 0.04541546973738 0.04541546973738 2 1.39706635477839 1.39706635477839 1.39706635477839 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 5.4437742E-28 8.4334587E-28 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 2.7993010E-26 4.3366584E-26 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS851_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 851, } comment : Components of total free energy in Hartree kinetic : 3.18176364474065E+00 hartree : 5.97095313914664E-01 xc : -3.56480320119333E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847777256E+00 non_local_psp : 1.93578749316550E+00 total_energy : -8.74852102544856E+00 total_energy_eV : -2.38059363830762E+02 band_energy : 4.07197781726878E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380882E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380882E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380882E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329768E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329768E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329768E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 852 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 852, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 842. mkfilename : getden/=0, take file _DEN from output of DATASET 851. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS842_WFK ================================================================================ prteigrs : about to open file t34o_DS852_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.27E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 852, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 8.4000E-03, 8.4000E-03, 8.4000E-03, Si] - [ 2.5840E-01, 2.5840E-01, 2.5840E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.76078388 2 2.00000 1.76082886 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.132E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.008400000000 0.008400000000 0.008400000000 0.258400000000 0.258400000000 0.258400000000 cartesian coordinates (angstrom) at end: 1 0.04541546973738 0.04541546973738 0.04541546973738 2 1.39706635477839 1.39706635477839 1.39706635477839 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS852_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 861 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 861, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 851. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS851_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 861, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210254485 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210254486 -7.816E-14 1.074E-19 9.750E-13 ETOT 3 -8.7485210254486 5.329E-15 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 5.329E-15 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380876E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380876E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380876E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 861, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 5.329E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380876E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380876E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380876E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 8.5000E-03, 8.5000E-03, 8.5000E-03, Si] - [ 2.5850E-01, 2.5850E-01, 2.5850E-01, Si] cartesian_forces: # hartree/bohr - [ -1.22548696E-27, 6.58863958E-29, 1.40996887E-27, ] - [ 1.22548696E-27, -6.58863958E-29, -1.40996887E-27, ] force_length_stats: {min: 1.86927032E-27, max: 1.86927032E-27, mean: 1.86927032E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.76074882 2 2.00000 1.76086128 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.008500000000 0.008500000000 0.008500000000 0.258500000000 0.258500000000 0.258500000000 rms dE/dt= 5.9655E-27; max dE/dt= 7.5394E-27; dE/dt below (all hartree) 1 -0.000000000000 -0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 -0.000000000000 cartesian coordinates (angstrom) at end: 1 0.04595613009139 0.04595613009139 0.04595613009139 2 1.39760701513240 1.39760701513240 1.39760701513240 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.0792237E-27 1.4099689E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 5.5495910E-26 7.2503508E-26 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS861_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 861, } comment : Components of total free energy in Hartree kinetic : 3.18176364474005E+00 hartree : 5.97095313914631E-01 xc : -3.56480320119323E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847777003E+00 non_local_psp : 1.93578749316348E+00 total_energy : -8.74852102544858E+00 total_energy_eV : -2.38059363830762E+02 band_energy : 4.07197781727210E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380876E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380876E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380876E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329766E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329766E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329766E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 862 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 862, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 852. mkfilename : getden/=0, take file _DEN from output of DATASET 861. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS852_WFK ================================================================================ prteigrs : about to open file t34o_DS862_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.27E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 862, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 8.5000E-03, 8.5000E-03, 8.5000E-03, Si] - [ 2.5850E-01, 2.5850E-01, 2.5850E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.76074882 2 2.00000 1.76086128 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.132E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.008500000000 0.008500000000 0.008500000000 0.258500000000 0.258500000000 0.258500000000 cartesian coordinates (angstrom) at end: 1 0.04595613009139 0.04595613009139 0.04595613009139 2 1.39760701513240 1.39760701513240 1.39760701513240 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS862_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 871 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 871, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 861. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS861_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 871, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210254477 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210254478 -1.137E-13 1.074E-19 9.750E-13 ETOT 3 -8.7485210254478 2.665E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 2.665E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380873E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380873E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380873E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 871, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 2.665E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380873E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380873E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380873E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 8.6000E-03, 8.6000E-03, 8.6000E-03, Si] - [ 2.5860E-01, 2.5860E-01, 2.5860E-01, Si] cartesian_forces: # hartree/bohr - [ -9.48764099E-28, 5.27091166E-28, 5.27091166E-28, ] - [ 9.48764099E-28, -5.27091166E-28, -5.27091166E-28, ] force_length_stats: {min: 1.20656683E-27, max: 1.20656683E-27, mean: 1.20656683E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.76071264 2 2.00000 1.76089257 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18 reduced coordinates (array xred) for 2 atoms 0.008600000000 0.008600000000 0.008600000000 0.258600000000 0.258600000000 0.258600000000 rms dE/dt= 6.6394E-27; max dE/dt= 8.6165E-27; dE/dt below (all hartree) 1 -0.000000000000 -0.000000000000 -0.000000000000 2 0.000000000000 -0.000000000000 -0.000000000000 cartesian coordinates (angstrom) at end: 1 0.04649679044541 0.04649679044541 0.04649679044541 2 1.39814767548642 1.39814767548642 1.39814767548642 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 6.9661168E-28 9.4876410E-28 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 3.5821210E-26 4.8787407E-26 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS871_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 871, } comment : Components of total free energy in Hartree kinetic : 3.18176364473895E+00 hartree : 5.97095313914577E-01 xc : -3.56480320119223E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847776521E+00 non_local_psp : 1.93578749315959E+00 total_energy : -8.74852102544780E+00 total_energy_eV : -2.38059363830741E+02 band_energy : 4.07197781728017E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380873E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380873E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380873E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329765E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329765E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329765E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 872 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 872, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 862. mkfilename : getden/=0, take file _DEN from output of DATASET 871. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS862_WFK ================================================================================ prteigrs : about to open file t34o_DS872_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.27E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 872, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 8.6000E-03, 8.6000E-03, 8.6000E-03, Si] - [ 2.5860E-01, 2.5860E-01, 2.5860E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.76071264 2 2.00000 1.76089257 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.132E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.008600000000 0.008600000000 0.008600000000 0.258600000000 0.258600000000 0.258600000000 cartesian coordinates (angstrom) at end: 1 0.04649679044541 0.04649679044541 0.04649679044541 2 1.39814767548642 1.39814767548642 1.39814767548642 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS872_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 881 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 881, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 871. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS871_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 881, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210254462 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210254463 -1.332E-13 1.074E-19 9.750E-13 ETOT 3 -8.7485210254463 1.776E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.776E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380873E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380873E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380873E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 881, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 1.776E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380873E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380873E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380873E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 8.7000E-03, 8.7000E-03, 8.7000E-03, Si] - [ 2.5870E-01, 2.5870E-01, 2.5870E-01, Si] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.76067531 2 2.00000 1.76092274 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.906E-18 reduced coordinates (array xred) for 2 atoms 0.008700000000 0.008700000000 0.008700000000 0.258700000000 0.258700000000 0.258700000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.04703745079943 0.04703745079943 0.04703745079943 2 1.39868833584043 1.39868833584043 1.39868833584043 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS881_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 881, } comment : Components of total free energy in Hartree kinetic : 3.18176364473731E+00 hartree : 5.97095313914469E-01 xc : -3.56480320119042E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847775801E+00 non_local_psp : 1.93578749315380E+00 total_energy : -8.74852102544632E+00 total_energy_eV : -2.38059363830701E+02 band_energy : 4.07197781729134E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380873E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380873E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380873E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329765E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329765E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329765E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 882 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 882, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 872. mkfilename : getden/=0, take file _DEN from output of DATASET 881. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS872_WFK ================================================================================ prteigrs : about to open file t34o_DS882_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.28E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 882, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 8.7000E-03, 8.7000E-03, 8.7000E-03, Si] - [ 2.5870E-01, 2.5870E-01, 2.5870E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.76067531 2 2.00000 1.76092274 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.132E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.008700000000 0.008700000000 0.008700000000 0.258700000000 0.258700000000 0.258700000000 cartesian coordinates (angstrom) at end: 1 0.04703745079943 0.04703745079943 0.04703745079943 2 1.39868833584043 1.39868833584043 1.39868833584043 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS882_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 891 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 891, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 881. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS881_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 891, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210254452 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210254453 -1.137E-13 1.074E-19 9.750E-13 ETOT 3 -8.7485210254453 2.309E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 2.309E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380877E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380877E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380877E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 891, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 2.309E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380877E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380877E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380877E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 8.8000E-03, 8.8000E-03, 8.8000E-03, Si] - [ 2.5880E-01, 2.5880E-01, 2.5880E-01, Si] cartesian_forces: # hartree/bohr - [ -1.47585527E-27, 6.32509400E-28, 2.10836467E-28, ] - [ 1.47585527E-27, -6.32509400E-28, -2.10836467E-28, ] force_length_stats: {min: 1.61946563E-27, max: 1.61946563E-27, mean: 1.61946563E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.76063686 2 2.00000 1.76095178 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.906E-18 reduced coordinates (array xred) for 2 atoms 0.008800000000 0.008800000000 0.008800000000 0.258800000000 0.258800000000 0.258800000000 rms dE/dt= 6.3415E-27; max dE/dt= 8.6165E-27; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 -0.000000000000 -0.000000000000 cartesian coordinates (angstrom) at end: 1 0.04757811115344 0.04757811115344 0.04757811115344 2 1.39922899619445 1.39922899619445 1.39922899619445 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 9.3499892E-28 1.4758553E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 4.8079573E-26 7.5891523E-26 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS891_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 891, } comment : Components of total free energy in Hartree kinetic : 3.18176364473520E+00 hartree : 5.97095313914361E-01 xc : -3.56480320118901E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847774872E+00 non_local_psp : 1.93578749314634E+00 total_energy : -8.74852102544530E+00 total_energy_eV : -2.38059363830673E+02 band_energy : 4.07197781730476E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380877E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380877E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380877E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329766E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329766E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329766E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 892 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 892, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 882. mkfilename : getden/=0, take file _DEN from output of DATASET 891. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS882_WFK ================================================================================ prteigrs : about to open file t34o_DS892_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.28E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 892, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 8.8000E-03, 8.8000E-03, 8.8000E-03, Si] - [ 2.5880E-01, 2.5880E-01, 2.5880E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.76063686 2 2.00000 1.76095178 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.132E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.008800000000 0.008800000000 0.008800000000 0.258800000000 0.258800000000 0.258800000000 cartesian coordinates (angstrom) at end: 1 0.04757811115344 0.04757811115344 0.04757811115344 2 1.39922899619445 1.39922899619445 1.39922899619445 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS892_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 901 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 901, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 891. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS891_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 901, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210254436 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210254437 -9.415E-14 1.074E-19 9.750E-13 ETOT 3 -8.7485210254437 -3.553E-15 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 3.553E-15 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380885E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380885E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380885E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 901, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -3.553E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380885E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380885E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380885E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 8.9000E-03, 8.9000E-03, 8.9000E-03, Si] - [ 2.5890E-01, 2.5890E-01, 2.5890E-01, Si] cartesian_forces: # hartree/bohr - [ 4.21672933E-28, -4.21672933E-28, 4.21672933E-28, ] - [ -4.21672933E-28, 4.21672933E-28, -4.21672933E-28, ] force_length_stats: {min: 7.30358944E-28, max: 7.30358944E-28, mean: 7.30358944E-28, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.76059726 2 2.00000 1.76097969 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.906E-18 reduced coordinates (array xred) for 2 atoms 0.008900000000 0.008900000000 0.008900000000 0.258900000000 0.258900000000 0.258900000000 rms dE/dt= 3.5177E-27; max dE/dt= 8.6165E-27; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.04811877150746 0.04811877150746 0.04811877150746 2 1.39976965654847 1.39976965654847 1.39976965654847 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 0.00000000000000 2 -0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 4.2167293E-28 4.2167293E-28 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 0.00000000000000 2 -0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 2.1683292E-26 2.1683292E-26 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS901_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 901, } comment : Components of total free energy in Hartree kinetic : 3.18176364473257E+00 hartree : 5.97095313914210E-01 xc : -3.56480320118689E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847773722E+00 non_local_psp : 1.93578749313708E+00 total_energy : -8.74852102544373E+00 total_energy_eV : -2.38059363830630E+02 band_energy : 4.07197781732279E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380885E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380885E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380885E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329768E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329768E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329768E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 902 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 902, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 892. mkfilename : getden/=0, take file _DEN from output of DATASET 901. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS892_WFK ================================================================================ prteigrs : about to open file t34o_DS902_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.28E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 902, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 8.9000E-03, 8.9000E-03, 8.9000E-03, Si] - [ 2.5890E-01, 2.5890E-01, 2.5890E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.76059726 2 2.00000 1.76097969 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.132E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.008900000000 0.008900000000 0.008900000000 0.258900000000 0.258900000000 0.258900000000 cartesian coordinates (angstrom) at end: 1 0.04811877150746 0.04811877150746 0.04811877150746 2 1.39976965654847 1.39976965654847 1.39976965654847 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS902_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 911 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 911, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 901. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS901_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 911, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210254418 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210254419 -7.283E-14 1.074E-19 9.750E-13 ETOT 3 -8.7485210254419 -1.243E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.243E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380892E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380892E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380892E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 911, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -1.243E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380892E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380892E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380892E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 9.0000E-03, 9.0000E-03, 9.0000E-03, Si] - [ 2.5900E-01, 2.5900E-01, 2.5900E-01, Si] cartesian_forces: # hartree/bohr - [ -4.21672933E-28, 4.21672933E-28, -4.21672933E-28, ] - [ 4.21672933E-28, -4.21672933E-28, 4.21672933E-28, ] force_length_stats: {min: 7.30358944E-28, max: 7.30358944E-28, mean: 7.30358944E-28, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74181821 2 2.00000 1.76100649 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.906E-18 reduced coordinates (array xred) for 2 atoms 0.009000000000 0.009000000000 0.009000000000 0.259000000000 0.259000000000 0.259000000000 rms dE/dt= 7.8657E-27; max dE/dt= 8.6165E-27; dE/dt below (all hartree) 1 -0.000000000000 0.000000000000 0.000000000000 2 -0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.04865943186148 0.04865943186148 0.04865943186148 2 1.40031031690248 1.40031031690248 1.40031031690248 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 4.2167293E-28 4.2167293E-28 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 2.1683292E-26 2.1683292E-26 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS911_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 911, } comment : Components of total free energy in Hartree kinetic : 3.18176364472943E+00 hartree : 5.97095313914030E-01 xc : -3.56480320118446E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847772344E+00 non_local_psp : 1.93578749312601E+00 total_energy : -8.74852102544190E+00 total_energy_eV : -2.38059363830580E+02 band_energy : 4.07197781734287E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380892E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380892E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380892E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329770E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329770E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329770E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 912 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 912, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 902. mkfilename : getden/=0, take file _DEN from output of DATASET 911. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS902_WFK ================================================================================ prteigrs : about to open file t34o_DS912_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.28E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 912, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 9.0000E-03, 9.0000E-03, 9.0000E-03, Si] - [ 2.5900E-01, 2.5900E-01, 2.5900E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74181821 2 2.00000 1.76100649 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.132E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.009000000000 0.009000000000 0.009000000000 0.259000000000 0.259000000000 0.259000000000 cartesian coordinates (angstrom) at end: 1 0.04865943186148 0.04865943186148 0.04865943186148 2 1.40031031690248 1.40031031690248 1.40031031690248 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS912_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 921 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 921, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 911. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS911_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 921, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210254389 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210254390 -1.013E-13 1.074E-19 9.750E-13 ETOT 3 -8.7485210254390 1.954E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.954E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380894E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380894E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380894E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 921, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 1.954E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380894E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380894E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380894E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 9.1000E-03, 9.1000E-03, 9.1000E-03, Si] - [ 2.5910E-01, 2.5910E-01, 2.5910E-01, Si] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74180355 2 2.00000 1.74979170 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.906E-18 reduced coordinates (array xred) for 2 atoms 0.009100000000 0.009100000000 0.009100000000 0.259100000000 0.259100000000 0.259100000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.04920009221549 0.04920009221549 0.04920009221549 2 1.40085097725650 1.40085097725650 1.40085097725650 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS921_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 921, } comment : Components of total free energy in Hartree kinetic : 3.18176364472577E+00 hartree : 5.97095313913800E-01 xc : -3.56480320118083E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847770741E+00 non_local_psp : 1.93578749311315E+00 total_energy : -8.74852102543899E+00 total_energy_eV : -2.38059363830501E+02 band_energy : 4.07197781736825E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380894E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380894E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380894E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329771E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329771E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329771E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 922 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 922, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 912. mkfilename : getden/=0, take file _DEN from output of DATASET 921. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS912_WFK ================================================================================ prteigrs : about to open file t34o_DS922_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.28E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 922, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 9.1000E-03, 9.1000E-03, 9.1000E-03, Si] - [ 2.5910E-01, 2.5910E-01, 2.5910E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74180355 2 2.00000 1.74979170 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.132E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.009100000000 0.009100000000 0.009100000000 0.259100000000 0.259100000000 0.259100000000 cartesian coordinates (angstrom) at end: 1 0.04920009221549 0.04920009221549 0.04920009221549 2 1.40085097725650 1.40085097725650 1.40085097725650 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS922_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 931 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 931, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 921. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS921_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 931, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210254360 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210254361 -1.084E-13 1.074E-19 9.750E-13 ETOT 3 -8.7485210254361 1.776E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.776E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380891E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380891E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380891E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 931, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 1.776E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380891E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380891E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380891E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 9.2000E-03, 9.2000E-03, 9.2000E-03, Si] - [ 2.5920E-01, 2.5920E-01, 2.5920E-01, Si] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74178777 2 2.00000 1.74981989 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.906E-18 reduced coordinates (array xred) for 2 atoms 0.009200000000 0.009200000000 0.009200000000 0.259200000000 0.259200000000 0.259200000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.04974075256951 0.04974075256951 0.04974075256951 2 1.40139163761052 1.40139163761052 1.40139163761052 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS931_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 931, } comment : Components of total free energy in Hartree kinetic : 3.18176364472161E+00 hartree : 5.97095313913532E-01 xc : -3.56480320117708E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847768909E+00 non_local_psp : 1.93578749309842E+00 total_energy : -8.74852102543608E+00 total_energy_eV : -2.38059363830422E+02 band_energy : 4.07197781739561E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380891E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380891E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380891E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329770E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329770E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329770E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 932 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 932, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 922. mkfilename : getden/=0, take file _DEN from output of DATASET 931. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS922_WFK ================================================================================ prteigrs : about to open file t34o_DS932_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.28E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 932, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 9.2000E-03, 9.2000E-03, 9.2000E-03, Si] - [ 2.5920E-01, 2.5920E-01, 2.5920E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74178777 2 2.00000 1.74981989 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.133E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.009200000000 0.009200000000 0.009200000000 0.259200000000 0.259200000000 0.259200000000 cartesian coordinates (angstrom) at end: 1 0.04974075256951 0.04974075256951 0.04974075256951 2 1.40139163761052 1.40139163761052 1.40139163761052 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS932_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 941 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 941, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 931. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS931_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 941, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210254330 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210254331 -7.461E-14 1.074E-19 9.750E-13 ETOT 3 -8.7485210254331 -2.309E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 2.309E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380887E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380887E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380887E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 941, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -2.309E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380887E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380887E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380887E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 9.3000E-03, 9.3000E-03, 9.3000E-03, Si] - [ 2.5930E-01, 2.5930E-01, 2.5930E-01, Si] cartesian_forces: # hartree/bohr - [ -8.43345866E-28, 8.43345866E-28, -8.43345866E-28, ] - [ 8.43345866E-28, -8.43345866E-28, 8.43345866E-28, ] force_length_stats: {min: 1.46071789E-27, max: 1.46071789E-27, mean: 1.46071789E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74177086 2 2.00000 1.74984695 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.906E-18 reduced coordinates (array xred) for 2 atoms 0.009300000000 0.009300000000 0.009300000000 0.259300000000 0.259300000000 0.259300000000 rms dE/dt= 1.5731E-26; max dE/dt= 1.7233E-26; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 -0.000000000000 2 0.000000000000 -0.000000000000 -0.000000000000 cartesian coordinates (angstrom) at end: 1 0.05028141292353 0.05028141292353 0.05028141292353 2 1.40193229796453 1.40193229796453 1.40193229796453 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 8.4334587E-28 8.4334587E-28 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 4.3366584E-26 4.3366584E-26 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS941_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 941, } comment : Components of total free energy in Hartree kinetic : 3.18176364471696E+00 hartree : 5.97095313913244E-01 xc : -3.56480320117320E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847766874E+00 non_local_psp : 1.93578749308208E+00 total_energy : -8.74852102543313E+00 total_energy_eV : -2.38059363830342E+02 band_energy : 4.07197781742642E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380887E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380887E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380887E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329769E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329769E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329769E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 942 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 942, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 932. mkfilename : getden/=0, take file _DEN from output of DATASET 941. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS932_WFK ================================================================================ prteigrs : about to open file t34o_DS942_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.28E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 942, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 9.3000E-03, 9.3000E-03, 9.3000E-03, Si] - [ 2.5930E-01, 2.5930E-01, 2.5930E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74177086 2 2.00000 1.74984695 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.133E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.009300000000 0.009300000000 0.009300000000 0.259300000000 0.259300000000 0.259300000000 cartesian coordinates (angstrom) at end: 1 0.05028141292353 0.05028141292353 0.05028141292353 2 1.40193229796453 1.40193229796453 1.40193229796453 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS942_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 951 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 951, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 941. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS941_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 951, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210254294 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210254295 -7.638E-14 1.074E-19 9.750E-13 ETOT 3 -8.7485210254295 -2.309E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 2.309E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380884E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380884E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380884E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 951, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -2.309E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380884E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380884E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380884E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 9.4000E-03, 9.4000E-03, 9.4000E-03, Si] - [ 2.5940E-01, 2.5940E-01, 2.5940E-01, Si] cartesian_forces: # hartree/bohr - [ -2.53003760E-27, 8.43345866E-28, 8.43345866E-28, ] - [ 2.53003760E-27, -8.43345866E-28, -8.43345866E-28, ] force_length_stats: {min: 2.79706181E-27, max: 2.79706181E-27, mean: 2.79706181E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74175282 2 2.00000 1.74987290 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.906E-18 reduced coordinates (array xred) for 2 atoms 0.009400000000 0.009400000000 0.009400000000 0.259400000000 0.259400000000 0.259400000000 rms dE/dt= 1.2186E-26; max dE/dt= 1.7233E-26; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 -0.000000000000 cartesian coordinates (angstrom) at end: 1 0.05082207327754 0.05082207327754 0.05082207327754 2 1.40247295831855 1.40247295831855 1.40247295831855 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.6148844E-27 2.5300376E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 8.3040687E-26 1.3009975E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS951_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 951, } comment : Components of total free energy in Hartree kinetic : 3.18176364471181E+00 hartree : 5.97095313912919E-01 xc : -3.56480320116854E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847764613E+00 non_local_psp : 1.93578749306391E+00 total_energy : -8.74852102542950E+00 total_energy_eV : -2.38059363830243E+02 band_energy : 4.07197781746036E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380884E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380884E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380884E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329768E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329768E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329768E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 952 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 952, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 942. mkfilename : getden/=0, take file _DEN from output of DATASET 951. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS942_WFK ================================================================================ prteigrs : about to open file t34o_DS952_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.28E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 952, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 9.4000E-03, 9.4000E-03, 9.4000E-03, Si] - [ 2.5940E-01, 2.5940E-01, 2.5940E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74175282 2 2.00000 1.74987290 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.133E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.009400000000 0.009400000000 0.009400000000 0.259400000000 0.259400000000 0.259400000000 cartesian coordinates (angstrom) at end: 1 0.05082207327754 0.05082207327754 0.05082207327754 2 1.40247295831855 1.40247295831855 1.40247295831855 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS952_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 961 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 961, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 951. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS951_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 961, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210254254 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210254254 -5.684E-14 1.074E-19 9.750E-13 ETOT 3 -8.7485210254254 -1.776E-15 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.776E-15 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380883E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380883E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380883E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 961, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -1.776E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380883E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380883E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380883E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 9.5000E-03, 9.5000E-03, 9.5000E-03, Si] - [ 2.5950E-01, 2.5950E-01, 2.5950E-01, Si] cartesian_forces: # hartree/bohr - [ 1.68669173E-27, 0.00000000E+00, -1.68669173E-27, ] - [ -1.68669173E-27, 0.00000000E+00, 1.68669173E-27, ] force_length_stats: {min: 2.38534232E-27, max: 2.38534232E-27, mean: 2.38534232E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74173365 2 2.00000 1.74989773 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.906E-18 reduced coordinates (array xred) for 2 atoms 0.009500000000 0.009500000000 0.009500000000 0.259500000000 0.259500000000 0.259500000000 rms dE/dt= 2.2248E-26; max dE/dt= 1.7233E-26; dE/dt below (all hartree) 1 0.000000000000 -0.000000000000 0.000000000000 2 -0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.05136273363156 0.05136273363156 0.05136273363156 2 1.40301361867257 1.40301361867257 1.40301361867257 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 1.3771780E-27 1.6866917E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 7.0817336E-26 8.6733169E-26 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS961_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 961, } comment : Components of total free energy in Hartree kinetic : 3.18176364470617E+00 hartree : 5.97095313912550E-01 xc : -3.56480320116334E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847762132E+00 non_local_psp : 1.93578749304397E+00 total_energy : -8.74852102542543E+00 total_energy_eV : -2.38059363830132E+02 band_energy : 4.07197781749715E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380883E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380883E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380883E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329768E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329768E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329768E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 962 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 962, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 952. mkfilename : getden/=0, take file _DEN from output of DATASET 961. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS952_WFK ================================================================================ prteigrs : about to open file t34o_DS962_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.28E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 962, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 9.5000E-03, 9.5000E-03, 9.5000E-03, Si] - [ 2.5950E-01, 2.5950E-01, 2.5950E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74173365 2 2.00000 1.74989773 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.134E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.009500000000 0.009500000000 0.009500000000 0.259500000000 0.259500000000 0.259500000000 cartesian coordinates (angstrom) at end: 1 0.05136273363156 0.05136273363156 0.05136273363156 2 1.40301361867257 1.40301361867257 1.40301361867257 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS962_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 971 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 971, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 961. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS961_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 971, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210254212 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210254213 -7.816E-14 1.074E-19 9.750E-13 ETOT 3 -8.7485210254213 -1.421E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.421E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380884E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380884E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380884E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 971, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -1.421E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380884E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380884E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380884E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 9.6000E-03, 9.6000E-03, 9.6000E-03, Si] - [ 2.5960E-01, 2.5960E-01, 2.5960E-01, Si] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74171335 2 2.00000 1.74992145 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.906E-18 reduced coordinates (array xred) for 2 atoms 0.009600000000 0.009600000000 0.009600000000 0.259600000000 0.259600000000 0.259600000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.05190339398557 0.05190339398557 0.05190339398557 2 1.40355427902658 1.40355427902658 1.40355427902658 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS971_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 971, } comment : Components of total free energy in Hartree kinetic : 3.18176364470007E+00 hartree : 5.97095313912164E-01 xc : -3.56480320115799E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847759449E+00 non_local_psp : 1.93578749302241E+00 total_energy : -8.74852102542131E+00 total_energy_eV : -2.38059363830020E+02 band_energy : 4.07197781753697E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380884E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380884E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380884E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329768E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329768E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329768E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 972 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 972, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 962. mkfilename : getden/=0, take file _DEN from output of DATASET 971. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS962_WFK ================================================================================ prteigrs : about to open file t34o_DS972_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.29E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.17E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 972, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 9.6000E-03, 9.6000E-03, 9.6000E-03, Si] - [ 2.5960E-01, 2.5960E-01, 2.5960E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74171335 2 2.00000 1.74992145 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.134E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.009600000000 0.009600000000 0.009600000000 0.259600000000 0.259600000000 0.259600000000 cartesian coordinates (angstrom) at end: 1 0.05190339398557 0.05190339398557 0.05190339398557 2 1.40355427902658 1.40355427902658 1.40355427902658 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS972_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 981 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 981, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 971. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS971_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 981, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210254169 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210254170 -1.066E-13 1.074E-19 9.750E-13 ETOT 3 -8.7485210254170 -1.776E-15 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.776E-15 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380886E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380886E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380886E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 981, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -1.776E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380886E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380886E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380886E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 9.7000E-03, 9.7000E-03, 9.7000E-03, Si] - [ 2.5970E-01, 2.5970E-01, 2.5970E-01, Si] cartesian_forces: # hartree/bohr - [ 1.09634963E-26, -4.21672933E-27, -1.26501880E-26, ] - [ -1.09634963E-26, 4.21672933E-27, 1.26501880E-26, ] force_length_stats: {min: 1.72628593E-26, max: 1.72628593E-26, mean: 1.72628593E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74169192 2 2.00000 1.74994405 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.906E-18 reduced coordinates (array xred) for 2 atoms 0.009700000000 0.009700000000 0.009700000000 0.259700000000 0.259700000000 0.259700000000 rms dE/dt= 5.4948E-26; max dE/dt= 1.0340E-25; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 -0.000000000000 2 -0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.05244405433959 0.05244405433959 0.05244405433959 2 1.40409493938060 1.40409493938060 1.40409493938060 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 9.9667165E-27 1.2650188E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 5.1250913E-25 6.5049877E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS981_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 981, } comment : Components of total free energy in Hartree kinetic : 3.18176364469352E+00 hartree : 5.97095313911770E-01 xc : -3.56480320115237E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847756557E+00 non_local_psp : 1.93578749299912E+00 total_energy : -8.74852102541700E+00 total_energy_eV : -2.38059363829903E+02 band_energy : 4.07197781757957E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380886E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380886E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380886E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329769E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329769E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329769E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 982 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 982, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 972. mkfilename : getden/=0, take file _DEN from output of DATASET 981. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS972_WFK ================================================================================ prteigrs : about to open file t34o_DS982_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.29E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.17E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 982, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 9.7000E-03, 9.7000E-03, 9.7000E-03, Si] - [ 2.5970E-01, 2.5970E-01, 2.5970E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74169192 2 2.00000 1.74994405 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.135E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.009700000000 0.009700000000 0.009700000000 0.259700000000 0.259700000000 0.259700000000 cartesian coordinates (angstrom) at end: 1 0.05244405433959 0.05244405433959 0.05244405433959 2 1.40409493938060 1.40409493938060 1.40409493938060 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS982_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 991 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 991, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 981. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS981_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 991, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210254122 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210254123 -1.030E-13 1.074E-19 9.750E-13 ETOT 3 -8.7485210254122 1.776E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 1.776E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380888E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380888E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380888E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 991, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 1.776E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380888E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380888E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380888E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 9.8000E-03, 9.8000E-03, 9.8000E-03, Si] - [ 2.5980E-01, 2.5980E-01, 2.5980E-01, Si] cartesian_forces: # hartree/bohr - [ -1.68669173E-27, 1.68669173E-27, -1.68669173E-27, ] - [ 1.68669173E-27, -1.68669173E-27, 1.68669173E-27, ] force_length_stats: {min: 2.92143578E-27, max: 2.92143578E-27, mean: 2.92143578E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74166935 2 2.00000 1.74996554 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.906E-18 reduced coordinates (array xred) for 2 atoms 0.009800000000 0.009800000000 0.009800000000 0.259800000000 0.259800000000 0.259800000000 rms dE/dt= 3.1463E-26; max dE/dt= 3.4466E-26; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 -0.000000000000 2 0.000000000000 -0.000000000000 -0.000000000000 cartesian coordinates (angstrom) at end: 1 0.05298471469361 0.05298471469361 0.05298471469361 2 1.40463559973461 1.40463559973461 1.40463559973461 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.6866917E-27 1.6866917E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 8.6733169E-26 8.6733169E-26 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS991_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 991, } comment : Components of total free energy in Hartree kinetic : 3.18176364468650E+00 hartree : 5.97095313911343E-01 xc : -3.56480320114620E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847753459E+00 non_local_psp : 1.93578749297419E+00 total_energy : -8.74852102541224E+00 total_energy_eV : -2.38059363829773E+02 band_energy : 4.07197781762526E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380888E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380888E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380888E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329769E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329769E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329769E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 992 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 992, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 982. mkfilename : getden/=0, take file _DEN from output of DATASET 991. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS982_WFK ================================================================================ prteigrs : about to open file t34o_DS992_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.29E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.17E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 992, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 9.8000E-03, 9.8000E-03, 9.8000E-03, Si] - [ 2.5980E-01, 2.5980E-01, 2.5980E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74166935 2 2.00000 1.74996554 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.135E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.009800000000 0.009800000000 0.009800000000 0.259800000000 0.259800000000 0.259800000000 cartesian coordinates (angstrom) at end: 1 0.05298471469361 0.05298471469361 0.05298471469361 2 1.40463559973461 1.40463559973461 1.40463559973461 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS992_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 1001 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1001, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 991. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS991_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1001, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210254074 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210254075 -8.704E-14 1.074E-19 9.750E-13 ETOT 3 -8.7485210254076 -2.132E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 2.132E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380890E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380890E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380890E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1001, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -2.132E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380890E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380890E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380890E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 9.9000E-03, 9.9000E-03, 9.9000E-03, Si] - [ 2.5990E-01, 2.5990E-01, 2.5990E-01, Si] cartesian_forces: # hartree/bohr - [ -1.18068421E-26, 3.37338346E-27, 5.06007520E-27, ] - [ 1.18068421E-26, -3.37338346E-27, -5.06007520E-27, ] force_length_stats: {min: 1.32810240E-26, max: 1.32810240E-26, mean: 1.32810240E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74164565 2 2.00000 1.74998592 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.906E-18 reduced coordinates (array xred) for 2 atoms 0.009900000000 0.009900000000 0.009900000000 0.259900000000 0.259900000000 0.259900000000 rms dE/dt= 6.0520E-26; max dE/dt= 1.0340E-25; dE/dt below (all hartree) 1 -0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 -0.000000000000 cartesian coordinates (angstrom) at end: 1 0.05352537504762 0.05352537504762 0.05352537504762 2 1.40517626008863 1.40517626008863 1.40517626008863 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 7.6678028E-27 1.1806842E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 3.9429424E-25 6.0713218E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS1001_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 1001, } comment : Components of total free energy in Hartree kinetic : 3.18176364467904E+00 hartree : 5.97095313910897E-01 xc : -3.56480320114003E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847750168E+00 non_local_psp : 1.93578749294769E+00 total_energy : -8.74852102540756E+00 total_energy_eV : -2.38059363829646E+02 band_energy : 4.07197781767332E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380890E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380890E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380890E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329770E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329770E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329770E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 1002 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1002, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 992. mkfilename : getden/=0, take file _DEN from output of DATASET 1001. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS992_WFK ================================================================================ prteigrs : about to open file t34o_DS1002_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.29E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.17E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 1002, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 9.9000E-03, 9.9000E-03, 9.9000E-03, Si] - [ 2.5990E-01, 2.5990E-01, 2.5990E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74164565 2 2.00000 1.74998592 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.136E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.009900000000 0.009900000000 0.009900000000 0.259900000000 0.259900000000 0.259900000000 cartesian coordinates (angstrom) at end: 1 0.05352537504762 0.05352537504762 0.05352537504762 2 1.40517626008863 1.40517626008863 1.40517626008863 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS1002_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 1011 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1011, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1001. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS1001_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1011, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210254024 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210254025 -1.013E-13 1.074E-19 9.750E-13 ETOT 3 -8.7485210254024 3.020E-14 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 3.020E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380890E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380890E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380890E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1011, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 3.020E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380890E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380890E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380890E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 1.0000E-02, 1.0000E-02, 1.0000E-02, Si] - [ 2.6000E-01, 2.6000E-01, 2.6000E-01, Si] cartesian_forces: # hartree/bohr - [ -4.21672933E-27, -4.21672933E-27, 9.27680453E-27, ] - [ 4.21672933E-27, 4.21672933E-27, -9.27680453E-27, ] force_length_stats: {min: 1.10281782E-26, max: 1.10281782E-26, mean: 1.10281782E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74162081 2 2.00000 1.75000519 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.906E-18 reduced coordinates (array xred) for 2 atoms 0.010000000000 0.010000000000 0.010000000000 0.260000000000 0.260000000000 0.260000000000 rms dE/dt= 6.5621E-26; max dE/dt= 8.6165E-26; dE/dt below (all hartree) 1 0.000000000000 -0.000000000000 -0.000000000000 2 0.000000000000 0.000000000000 -0.000000000000 cartesian coordinates (angstrom) at end: 1 0.05406603540164 0.05406603540164 0.05406603540164 2 1.40571692044265 1.40571692044265 1.40571692044265 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 6.3671217E-27 9.2768045E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 3.2741053E-25 4.7703243E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS1011_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 1011, } comment : Components of total free energy in Hartree kinetic : 3.18176364467112E+00 hartree : 5.97095313910419E-01 xc : -3.56480320113333E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847746665E+00 non_local_psp : 1.93578749291949E+00 total_energy : -8.74852102540243E+00 total_energy_eV : -2.38059363829506E+02 band_energy : 4.07197781772369E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380890E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380890E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380890E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329770E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329770E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329770E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 1012 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1012, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1002. mkfilename : getden/=0, take file _DEN from output of DATASET 1011. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS1002_WFK ================================================================================ prteigrs : about to open file t34o_DS1012_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.30E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.17E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 1012, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 1.0000E-02, 1.0000E-02, 1.0000E-02, Si] - [ 2.6000E-01, 2.6000E-01, 2.6000E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74162081 2 2.00000 1.75000519 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.137E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.010000000000 0.010000000000 0.010000000000 0.260000000000 0.260000000000 0.260000000000 cartesian coordinates (angstrom) at end: 1 0.05406603540164 0.05406603540164 0.05406603540164 2 1.40571692044265 1.40571692044265 1.40571692044265 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS1012_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 ================================================================================ == DATASET 1021 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1021, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1011. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS1011_WFK _setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1021, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7485210253965 -8.749E+00 1.739E-13 3.409E-11 ETOT 2 -8.7485210253966 -7.816E-14 1.074E-19 9.750E-13 ETOT 3 -8.7485210253966 7.105E-15 2.491E-17 2.120E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 7.105E-15 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380893E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380893E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380893E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1021, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 7.105E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.46380893E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.46380893E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.46380893E-05, ] pressure_GPa: 1.3133E+00 xred : - [ 1.0100E-02, 1.0100E-02, 1.0100E-02, Si] - [ 2.6010E-01, 2.6010E-01, 2.6010E-01, Si] cartesian_forces: # hartree/bohr - [ 0.00000000E+00, -3.37338346E-27, 6.74676693E-27, ] - [ 0.00000000E+00, 3.37338346E-27, -6.74676693E-27, ] force_length_stats: {min: 7.54311474E-27, max: 7.54311474E-27, mean: 7.54311474E-27, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74159483 2 2.00000 1.75002336 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.049E-18; max= 24.906E-18 reduced coordinates (array xred) for 2 atoms 0.010100000000 0.010100000000 0.010100000000 0.260100000000 0.260100000000 0.260100000000 rms dE/dt= 2.8141E-26; max dE/dt= 3.4466E-26; dE/dt below (all hartree) 1 -0.000000000000 -0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.05460669575566 0.05460669575566 0.05460669575566 2 1.40625758079666 1.40625758079666 1.40625758079666 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 4.3550193E-27 6.7467669E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 2.2394408E-25 3.4693268E-25 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS1021_EIG Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.12523 -0.03400 0.18141 0.18141 0.28714 --- !EnergyTerms iteration_state : {dtset: 1021, } comment : Components of total free energy in Hartree kinetic : 3.18176364466277E+00 hartree : 5.97095313909927E-01 xc : -3.56480320112580E+00 Ewald energy : -8.43581958561899E+00 psp_core : 8.60437873155177E-02 local_psp : -2.54858847742972E+00 non_local_psp : 1.93578749288973E+00 total_energy : -8.74852102539657E+00 total_energy_eV : -2.38059363829347E+02 band_energy : 4.07197781777817E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46380893E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46380893E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46380893E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa] - sigma(1 1)= -1.31329771E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.31329771E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.31329771E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 1022 ================================================================ - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1022, } dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1012. mkfilename : getden/=0, take file _DEN from output of DATASET 1021. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS1012_WFK ================================================================================ prteigrs : about to open file t34o_DS1022_EIG Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.30E-13 8.31E-13 -1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01 3.4911E-01 4.9685E-01 Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10 -1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01 3.5548E-01 4.7804E-01 Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 2.43E-13 7.17E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13 -2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01 3.1715E-01 3.5024E-01 --- !ResultsGS iteration_state: {dtset: 1022, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, } etotal : -8.74852103E+00 entropy : 0.00000000E+00 fermie : 1.81414094E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 1.0100E-02, 1.0100E-02, 1.0100E-02, Si] - [ 2.6010E-01, 2.6010E-01, 2.6010E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74159483 2 2.00000 1.75002336 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.137E-14; max= 77.485E-14 reduced coordinates (array xred) for 2 atoms 0.010100000000 0.010100000000 0.010100000000 0.260100000000 0.260100000000 0.260100000000 cartesian coordinates (angstrom) at end: 1 0.05460669575566 0.05460669575566 0.05460669575566 2 1.40625758079666 1.40625758079666 1.40625758079666 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t34o_DS1022_EIG Eigenvalues ( eV ) for nkpt= 3 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr amu 2.80855000E+01 chksymtnons 0 diemac 1.20000000E+01 ecut 4.00000000E+00 Hartree enunit11 0 enunit12 1 enunit21 0 enunit22 1 enunit31 0 enunit32 1 enunit41 0 enunit42 1 enunit51 0 enunit52 1 enunit61 0 enunit62 1 enunit71 0 enunit72 1 enunit81 0 enunit82 1 enunit91 0 enunit92 1 enunit101 0 enunit102 1 enunit111 0 enunit112 1 enunit121 0 enunit122 1 enunit131 0 enunit132 1 enunit141 0 enunit142 1 enunit151 0 enunit152 1 enunit161 0 enunit162 1 enunit171 0 enunit172 1 enunit181 0 enunit182 1 enunit191 0 enunit192 1 enunit201 0 enunit202 1 enunit211 0 enunit212 1 enunit221 0 enunit222 1 enunit231 0 enunit232 1 enunit241 0 enunit242 1 enunit251 0 enunit252 1 enunit261 0 enunit262 1 enunit271 0 enunit272 1 enunit281 0 enunit282 1 enunit291 0 enunit292 1 enunit301 0 enunit302 1 enunit311 0 enunit312 1 enunit321 0 enunit322 1 enunit331 0 enunit332 1 enunit341 0 enunit342 1 enunit351 0 enunit352 1 enunit361 0 enunit362 1 enunit371 0 enunit372 1 enunit381 0 enunit382 1 enunit391 0 enunit392 1 enunit401 0 enunit402 1 enunit411 0 enunit412 1 enunit421 0 enunit422 1 enunit431 0 enunit432 1 enunit441 0 enunit442 1 enunit451 0 enunit452 1 enunit461 0 enunit462 1 enunit471 0 enunit472 1 enunit481 0 enunit482 1 enunit491 0 enunit492 1 enunit501 0 enunit502 1 enunit511 0 enunit512 1 enunit521 0 enunit522 1 enunit531 0 enunit532 1 enunit541 0 enunit542 1 enunit551 0 enunit552 1 enunit561 0 enunit562 1 enunit571 0 enunit572 1 enunit581 0 enunit582 1 enunit591 0 enunit592 1 enunit601 0 enunit602 1 enunit611 0 enunit612 1 enunit621 0 enunit622 1 enunit631 0 enunit632 1 enunit641 0 enunit642 1 enunit651 0 enunit652 1 enunit661 0 enunit662 1 enunit671 0 enunit672 1 enunit681 0 enunit682 1 enunit691 0 enunit692 1 enunit701 0 enunit702 1 enunit711 0 enunit712 1 enunit721 0 enunit722 1 enunit731 0 enunit732 1 enunit741 0 enunit742 1 enunit751 0 enunit752 1 enunit761 0 enunit762 1 enunit771 0 enunit772 1 enunit781 0 enunit782 1 enunit791 0 enunit792 1 enunit801 0 enunit802 1 enunit811 0 enunit812 1 enunit821 0 enunit822 1 enunit831 0 enunit832 1 enunit841 0 enunit842 1 enunit851 0 enunit852 1 enunit861 0 enunit862 1 enunit871 0 enunit872 1 enunit881 0 enunit882 1 enunit891 0 enunit892 1 enunit901 0 enunit902 1 enunit911 0 enunit912 1 enunit921 0 enunit922 1 enunit931 0 enunit932 1 enunit941 0 enunit942 1 enunit951 0 enunit952 1 enunit961 0 enunit962 1 enunit971 0 enunit972 1 enunit981 0 enunit982 1 enunit991 0 enunit992 1 enunit1001 0 enunit1002 1 enunit1011 0 enunit1012 1 enunit1021 0 enunit1022 1 etotal11 -8.7485210251E+00 etotal21 -8.7485210251E+00 etotal31 -8.7485210251E+00 etotal41 -8.7485210251E+00 etotal51 -8.7485210251E+00 etotal61 -8.7485210251E+00 etotal71 -8.7485210251E+00 etotal81 -8.7485210251E+00 etotal91 -8.7485210251E+00 etotal101 -8.7485210251E+00 etotal111 -8.7485210251E+00 etotal121 -8.7485210251E+00 etotal131 -8.7485210251E+00 etotal141 -8.7485210251E+00 etotal151 -8.7485210251E+00 etotal161 -8.7485210251E+00 etotal171 -8.7485210251E+00 etotal181 -8.7485210251E+00 etotal191 -8.7485210251E+00 etotal201 -8.7485210251E+00 etotal211 -8.7485210251E+00 etotal221 -8.7485210251E+00 etotal231 -8.7485210251E+00 etotal241 -8.7485210251E+00 etotal251 -8.7485210251E+00 etotal261 -8.7485210251E+00 etotal271 -8.7485210251E+00 etotal281 -8.7485210252E+00 etotal291 -8.7485210252E+00 etotal301 -8.7485210252E+00 etotal311 -8.7485210252E+00 etotal321 -8.7485210252E+00 etotal331 -8.7485210252E+00 etotal341 -8.7485210252E+00 etotal351 -8.7485210252E+00 etotal361 -8.7485210252E+00 etotal371 -8.7485210252E+00 etotal381 -8.7485210252E+00 etotal391 -8.7485210252E+00 etotal401 -8.7485210252E+00 etotal411 -8.7485210252E+00 etotal421 -8.7485210252E+00 etotal431 -8.7485210252E+00 etotal441 -8.7485210252E+00 etotal451 -8.7485210252E+00 etotal461 -8.7485210253E+00 etotal471 -8.7485210253E+00 etotal481 -8.7485210253E+00 etotal491 -8.7485210253E+00 etotal501 -8.7485210253E+00 etotal511 -8.7485210253E+00 etotal521 -8.7485210253E+00 etotal531 -8.7485210253E+00 etotal541 -8.7485210253E+00 etotal551 -8.7485210253E+00 etotal561 -8.7485210253E+00 etotal571 -8.7485210253E+00 etotal581 -8.7485210253E+00 etotal591 -8.7485210253E+00 etotal601 -8.7485210254E+00 etotal611 -8.7485210254E+00 etotal621 -8.7485210254E+00 etotal631 -8.7485210254E+00 etotal641 -8.7485210254E+00 etotal651 -8.7485210254E+00 etotal661 -8.7485210254E+00 etotal671 -8.7485210254E+00 etotal681 -8.7485210254E+00 etotal691 -8.7485210254E+00 etotal701 -8.7485210254E+00 etotal711 -8.7485210254E+00 etotal721 -8.7485210254E+00 etotal731 -8.7485210254E+00 etotal741 -8.7485210254E+00 etotal751 -8.7485210254E+00 etotal761 -8.7485210254E+00 etotal771 -8.7485210254E+00 etotal781 -8.7485210254E+00 etotal791 -8.7485210254E+00 etotal801 -8.7485210254E+00 etotal811 -8.7485210254E+00 etotal821 -8.7485210254E+00 etotal831 -8.7485210254E+00 etotal841 -8.7485210254E+00 etotal851 -8.7485210254E+00 etotal861 -8.7485210254E+00 etotal871 -8.7485210254E+00 etotal881 -8.7485210254E+00 etotal891 -8.7485210254E+00 etotal901 -8.7485210254E+00 etotal911 -8.7485210254E+00 etotal921 -8.7485210254E+00 etotal931 -8.7485210254E+00 etotal941 -8.7485210254E+00 etotal951 -8.7485210254E+00 etotal961 -8.7485210254E+00 etotal971 -8.7485210254E+00 etotal981 -8.7485210254E+00 etotal991 -8.7485210254E+00 etotal1001 -8.7485210254E+00 etotal1011 -8.7485210254E+00 etotal1021 -8.7485210254E+00 fcart11 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart21 -1.0541823326E-27 5.2709116632E-28 2.1083646653E-28 1.0541823326E-27 -5.2709116632E-28 -2.1083646653E-28 fcart31 -1.6866917322E-27 2.3192011318E-27 2.1083646653E-28 1.6866917322E-27 -2.3192011318E-27 -2.1083646653E-28 fcart41 -3.1625469979E-28 -7.3792763285E-28 1.5812734990E-27 3.1625469979E-28 7.3792763285E-28 -1.5812734990E-27 fcart51 -1.9765918737E-28 1.3836143116E-27 -1.8579963613E-27 1.9765918737E-28 -1.3836143116E-27 1.8579963613E-27 fcart61 -1.5812734990E-27 1.7921099655E-27 -1.1596005659E-27 1.5812734990E-27 -1.7921099655E-27 1.1596005659E-27 fcart71 2.5300375983E-27 -1.2650187992E-27 -8.4334586611E-28 -2.5300375983E-27 1.2650187992E-27 8.4334586611E-28 fcart81 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart91 -8.4334586611E-28 -6.4868172819E-45 8.4334586611E-28 8.4334586611E-28 6.4868172819E-45 -8.4334586611E-28 fcart101 1.6866917322E-27 4.2167293306E-28 -2.1083646653E-27 -1.6866917322E-27 -4.2167293306E-28 2.1083646653E-27 fcart111 -9.4876409938E-28 1.3704370324E-27 -9.4876409938E-28 9.4876409938E-28 -1.3704370324E-27 9.4876409938E-28 fcart121 1.1596005659E-27 -9.4876409938E-28 7.3792763285E-28 -1.1596005659E-27 9.4876409938E-28 -7.3792763285E-28 fcart131 1.3915206791E-26 -8.4334586611E-28 -1.3493533858E-26 -1.3915206791E-26 8.4334586611E-28 1.3493533858E-26 fcart141 8.4334586611E-27 -5.0600751967E-27 -1.6866917322E-27 -8.4334586611E-27 5.0600751967E-27 1.6866917322E-27 fcart151 -7.1684398620E-27 5.4817481297E-27 1.2650187992E-27 7.1684398620E-27 -5.4817481297E-27 -1.2650187992E-27 fcart161 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart171 1.3493533858E-26 -3.3733834645E-27 -6.7467669289E-27 -1.3493533858E-26 3.3733834645E-27 6.7467669289E-27 fcart181 5.0600751967E-27 1.6866917322E-27 -1.6866917322E-27 -5.0600751967E-27 -1.6866917322E-27 1.6866917322E-27 fcart191 1.3493533858E-26 -6.7467669289E-27 -1.6866917322E-27 -1.3493533858E-26 6.7467669289E-27 1.6866917322E-27 fcart201 5.0600751967E-27 1.6866917322E-26 -2.5300375983E-26 -5.0600751967E-27 -1.6866917322E-26 2.5300375983E-26 fcart211 -3.3733834645E-27 -1.0120150393E-26 1.6866917322E-26 3.3733834645E-27 1.0120150393E-26 -1.6866917322E-26 fcart221 1.0120150393E-26 -3.3733834645E-27 -1.6866917322E-26 -1.0120150393E-26 3.3733834645E-27 1.6866917322E-26 fcart231 6.7467669289E-27 -6.7467669289E-27 6.7467669289E-27 -6.7467669289E-27 6.7467669289E-27 -6.7467669289E-27 fcart241 -6.7467669289E-27 -6.7467669289E-27 1.3493533858E-26 6.7467669289E-27 6.7467669289E-27 -1.3493533858E-26 fcart251 6.7467669289E-27 8.4334586611E-27 -3.5420526377E-26 -6.7467669289E-27 -8.4334586611E-27 3.5420526377E-26 fcart261 -9.2768045273E-27 -9.2768045273E-27 1.6023571456E-26 9.2768045273E-27 9.2768045273E-27 -1.6023571456E-26 fcart271 5.9034210628E-27 4.2167293306E-27 -2.5300375983E-27 -5.9034210628E-27 -4.2167293306E-27 2.5300375983E-27 fcart281 -8.4334586611E-27 1.6866917322E-27 1.0120150393E-26 8.4334586611E-27 -1.6866917322E-27 -1.0120150393E-26 fcart291 1.2973634564E-44 1.6866917322E-27 -1.2973634564E-44 -1.2973634564E-44 -1.6866917322E-27 1.2973634564E-44 fcart301 7.5901127950E-27 7.5901127950E-27 -1.9396954921E-26 -7.5901127950E-27 -7.5901127950E-27 1.9396954921E-26 fcart311 9.2768045273E-27 4.2167293306E-27 -1.6023571456E-26 -9.2768045273E-27 -4.2167293306E-27 1.6023571456E-26 fcart321 -7.5901127950E-27 -1.7710263188E-26 -7.5901127950E-27 7.5901127950E-27 1.7710263188E-26 7.5901127950E-27 fcart331 -1.7710263188E-26 7.5901127950E-27 -8.4334586611E-28 1.7710263188E-26 -7.5901127950E-27 8.4334586611E-28 fcart341 1.0120150393E-26 -5.0600751967E-27 -3.3733834645E-27 -1.0120150393E-26 5.0600751967E-27 3.3733834645E-27 fcart351 -6.3250939959E-27 8.8551315942E-27 -8.0117857281E-27 6.3250939959E-27 -8.8551315942E-27 8.0117857281E-27 fcart361 -2.5300375983E-27 -1.6866917322E-27 9.2768045273E-27 2.5300375983E-27 1.6866917322E-27 -9.2768045273E-27 fcart371 -2.5300375983E-27 5.9034210628E-27 -6.7467669289E-27 2.5300375983E-27 -5.9034210628E-27 6.7467669289E-27 fcart381 8.4334586611E-28 -8.4334586611E-27 1.2650187992E-26 -8.4334586611E-28 8.4334586611E-27 -1.2650187992E-26 fcart391 -2.2348665452E-26 6.3250939959E-27 5.4817481297E-27 2.2348665452E-26 -6.3250939959E-27 -5.4817481297E-27 fcart401 6.3250939959E-28 6.9576033954E-27 -1.6656080856E-26 -6.3250939959E-28 -6.9576033954E-27 1.6656080856E-26 fcart411 6.4305122291E-27 -5.2709116632E-28 -5.1654934300E-27 -6.4305122291E-27 5.2709116632E-28 5.1654934300E-27 fcart421 -2.1189064886E-26 1.6339826156E-26 -1.2123096825E-26 2.1189064886E-26 -1.6339826156E-26 1.2123096825E-26 fcart431 8.7826565588E-27 7.8997788552E-27 -2.1169298967E-26 -8.7826565588E-27 -7.8997788552E-27 2.1169298967E-26 fcart441 -2.6301849199E-26 1.4284170607E-26 -3.5315108144E-27 2.6301849199E-26 -1.4284170607E-26 3.5315108144E-27 fcart451 2.8884595914E-26 -1.4547716190E-26 -1.4969389124E-26 -2.8884595914E-26 1.4547716190E-26 1.4969389124E-26 fcart461 -1.2650187992E-27 -1.6866917322E-27 -1.2650187992E-27 1.2650187992E-27 1.6866917322E-27 1.2650187992E-27 fcart471 -5.0600751967E-27 -5.9034210628E-27 -1.7710263188E-26 5.0600751967E-27 5.9034210628E-27 1.7710263188E-26 fcart481 1.0963496259E-26 4.2167293306E-27 -1.7710263188E-26 -1.0963496259E-26 -4.2167293306E-27 1.7710263188E-26 fcart491 -5.9034210628E-27 1.6866917322E-27 5.9034210628E-27 5.9034210628E-27 -1.6866917322E-27 -5.9034210628E-27 fcart501 2.1505319586E-26 -4.2167293306E-28 -1.8131936121E-26 -2.1505319586E-26 4.2167293306E-28 1.8131936121E-26 fcart511 -4.6384022636E-27 4.6384022636E-27 2.1083646653E-27 4.6384022636E-27 -4.6384022636E-27 -2.1083646653E-27 fcart521 2.5947269127E-44 3.3733834645E-27 -2.5947269127E-44 -2.5947269127E-44 -3.3733834645E-27 2.5947269127E-44 fcart531 1.4336879724E-26 -2.5300375983E-27 -7.5901127950E-27 -1.4336879724E-26 2.5300375983E-27 7.5901127950E-27 fcart541 0.0000000000E+00 6.7467669289E-27 -1.3493533858E-26 0.0000000000E+00 -6.7467669289E-27 1.3493533858E-26 fcart551 -8.4334586611E-27 1.1806842126E-26 -8.4334586611E-27 8.4334586611E-27 -1.1806842126E-26 8.4334586611E-27 fcart561 -1.2973634564E-44 1.2973634564E-44 1.6866917322E-27 1.2973634564E-44 -1.2973634564E-44 -1.6866917322E-27 fcart571 1.6866917322E-27 -5.0600751967E-27 6.7467669289E-27 -1.6866917322E-27 5.0600751967E-27 -6.7467669289E-27 fcart581 5.9034210628E-27 2.5300375983E-27 -5.9034210628E-27 -5.9034210628E-27 -2.5300375983E-27 5.9034210628E-27 fcart591 -1.6866917322E-27 -1.2973634564E-44 1.2973634564E-44 1.6866917322E-27 1.2973634564E-44 -1.2973634564E-44 fcart601 -6.7467669289E-27 1.6866917322E-27 5.0600751967E-27 6.7467669289E-27 -1.6866917322E-27 -5.0600751967E-27 fcart611 8.4334586611E-27 1.6866917322E-27 -1.6866917322E-26 -8.4334586611E-27 -1.6866917322E-27 1.6866917322E-26 fcart621 4.2167293306E-27 -1.0963496259E-26 1.6023571456E-26 -4.2167293306E-27 1.0963496259E-26 -1.6023571456E-26 fcart631 8.4334586611E-28 -8.4334586611E-28 8.4334586611E-28 -8.4334586611E-28 8.4334586611E-28 -8.4334586611E-28 fcart641 1.4336879724E-26 -4.2167293306E-27 -5.9034210628E-27 -1.4336879724E-26 4.2167293306E-27 5.9034210628E-27 fcart651 -4.2167293306E-27 2.5300375983E-27 -1.0963496259E-26 4.2167293306E-27 -2.5300375983E-27 1.0963496259E-26 fcart661 -7.5901127950E-27 2.5300375983E-27 -8.4334586611E-28 7.5901127950E-27 -2.5300375983E-27 8.4334586611E-28 fcart671 5.9034210628E-27 -1.0963496259E-26 -8.4334586611E-28 -5.9034210628E-27 1.0963496259E-26 8.4334586611E-28 fcart681 -1.2973634564E-44 -1.6866917322E-27 6.7467669289E-27 1.2973634564E-44 1.6866917322E-27 -6.7467669289E-27 fcart691 1.0963496259E-26 -7.5901127950E-27 4.2167293306E-27 -1.0963496259E-26 7.5901127950E-27 -4.2167293306E-27 fcart701 8.4334586611E-28 -2.5300375983E-27 8.4334586611E-28 -8.4334586611E-28 2.5300375983E-27 -8.4334586611E-28 fcart711 -5.0600751967E-27 3.3733834645E-27 -1.6866917322E-27 5.0600751967E-27 -3.3733834645E-27 1.6866917322E-27 fcart721 -5.0600751967E-27 3.3733834645E-27 -1.6866917322E-27 5.0600751967E-27 -3.3733834645E-27 1.6866917322E-27 fcart731 3.3733834645E-27 2.5947269127E-44 -3.3733834645E-27 -3.3733834645E-27 -2.5947269127E-44 3.3733834645E-27 fcart741 8.4334586611E-28 -8.4334586611E-28 8.4334586611E-28 -8.4334586611E-28 8.4334586611E-28 -8.4334586611E-28 fcart751 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart761 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart771 0.0000000000E+00 -1.6866917322E-27 3.3733834645E-27 0.0000000000E+00 1.6866917322E-27 -3.3733834645E-27 fcart781 8.4334586611E-28 6.4868172819E-45 -8.4334586611E-28 -8.4334586611E-28 -6.4868172819E-45 8.4334586611E-28 fcart791 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart801 2.1083646653E-27 -1.6866917322E-27 1.2650187992E-27 -2.1083646653E-27 1.6866917322E-27 -1.2650187992E-27 fcart811 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart821 1.3704370324E-27 4.2167293306E-28 -1.4758552657E-27 -1.3704370324E-27 -4.2167293306E-28 1.4758552657E-27 fcart831 -1.7130462905E-28 3.2943197895E-28 -4.3485021222E-28 1.7130462905E-28 -3.2943197895E-28 4.3485021222E-28 fcart841 2.1083646653E-28 1.2650187992E-27 -2.5300375983E-27 -2.1083646653E-28 -1.2650187992E-27 2.5300375983E-27 fcart851 0.0000000000E+00 4.2167293306E-28 -8.4334586611E-28 0.0000000000E+00 -4.2167293306E-28 8.4334586611E-28 fcart861 -1.2254869617E-27 6.5886395790E-29 1.4099688699E-27 1.2254869617E-27 -6.5886395790E-29 -1.4099688699E-27 fcart871 -9.4876409938E-28 5.2709116632E-28 5.2709116632E-28 9.4876409938E-28 -5.2709116632E-28 -5.2709116632E-28 fcart881 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart891 -1.4758552657E-27 6.3250939959E-28 2.1083646653E-28 1.4758552657E-27 -6.3250939959E-28 -2.1083646653E-28 fcart901 4.2167293306E-28 -4.2167293306E-28 4.2167293306E-28 -4.2167293306E-28 4.2167293306E-28 -4.2167293306E-28 fcart911 -4.2167293306E-28 4.2167293306E-28 -4.2167293306E-28 4.2167293306E-28 -4.2167293306E-28 4.2167293306E-28 fcart921 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart931 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart941 -8.4334586611E-28 8.4334586611E-28 -8.4334586611E-28 8.4334586611E-28 -8.4334586611E-28 8.4334586611E-28 fcart951 -2.5300375983E-27 8.4334586611E-28 8.4334586611E-28 2.5300375983E-27 -8.4334586611E-28 -8.4334586611E-28 fcart961 1.6866917322E-27 0.0000000000E+00 -1.6866917322E-27 -1.6866917322E-27 0.0000000000E+00 1.6866917322E-27 fcart971 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart981 1.0963496259E-26 -4.2167293306E-27 -1.2650187992E-26 -1.0963496259E-26 4.2167293306E-27 1.2650187992E-26 fcart991 -1.6866917322E-27 1.6866917322E-27 -1.6866917322E-27 1.6866917322E-27 -1.6866917322E-27 1.6866917322E-27 fcart1001 -1.1806842126E-26 3.3733834645E-27 5.0600751967E-27 1.1806842126E-26 -3.3733834645E-27 -5.0600751967E-27 fcart1011 -4.2167293306E-27 -4.2167293306E-27 9.2768045273E-27 4.2167293306E-27 4.2167293306E-27 -9.2768045273E-27 fcart1021 0.0000000000E+00 -3.3733834645E-27 6.7467669289E-27 0.0000000000E+00 3.3733834645E-27 -6.7467669289E-27 - fftalg 312 getden11 0 getden12 -1 getden21 0 getden22 -1 getden31 0 getden32 -1 getden41 0 getden42 -1 getden51 0 getden52 -1 getden61 0 getden62 -1 getden71 0 getden72 -1 getden81 0 getden82 -1 getden91 0 getden92 -1 getden101 0 getden102 -1 getden111 0 getden112 -1 getden121 0 getden122 -1 getden131 0 getden132 -1 getden141 0 getden142 -1 getden151 0 getden152 -1 getden161 0 getden162 -1 getden171 0 getden172 -1 getden181 0 getden182 -1 getden191 0 getden192 -1 getden201 0 getden202 -1 getden211 0 getden212 -1 getden221 0 getden222 -1 getden231 0 getden232 -1 getden241 0 getden242 -1 getden251 0 getden252 -1 getden261 0 getden262 -1 getden271 0 getden272 -1 getden281 0 getden282 -1 getden291 0 getden292 -1 getden301 0 getden302 -1 getden311 0 getden312 -1 getden321 0 getden322 -1 getden331 0 getden332 -1 getden341 0 getden342 -1 getden351 0 getden352 -1 getden361 0 getden362 -1 getden371 0 getden372 -1 getden381 0 getden382 -1 getden391 0 getden392 -1 getden401 0 getden402 -1 getden411 0 getden412 -1 getden421 0 getden422 -1 getden431 0 getden432 -1 getden441 0 getden442 -1 getden451 0 getden452 -1 getden461 0 getden462 -1 getden471 0 getden472 -1 getden481 0 getden482 -1 getden491 0 getden492 -1 getden501 0 getden502 -1 getden511 0 getden512 -1 getden521 0 getden522 -1 getden531 0 getden532 -1 getden541 0 getden542 -1 getden551 0 getden552 -1 getden561 0 getden562 -1 getden571 0 getden572 -1 getden581 0 getden582 -1 getden591 0 getden592 -1 getden601 0 getden602 -1 getden611 0 getden612 -1 getden621 0 getden622 -1 getden631 0 getden632 -1 getden641 0 getden642 -1 getden651 0 getden652 -1 getden661 0 getden662 -1 getden671 0 getden672 -1 getden681 0 getden682 -1 getden691 0 getden692 -1 getden701 0 getden702 -1 getden711 0 getden712 -1 getden721 0 getden722 -1 getden731 0 getden732 -1 getden741 0 getden742 -1 getden751 0 getden752 -1 getden761 0 getden762 -1 getden771 0 getden772 -1 getden781 0 getden782 -1 getden791 0 getden792 -1 getden801 0 getden802 -1 getden811 0 getden812 -1 getden821 0 getden822 -1 getden831 0 getden832 -1 getden841 0 getden842 -1 getden851 0 getden852 -1 getden861 0 getden862 -1 getden871 0 getden872 -1 getden881 0 getden882 -1 getden891 0 getden892 -1 getden901 0 getden902 -1 getden911 0 getden912 -1 getden921 0 getden922 -1 getden931 0 getden932 -1 getden941 0 getden942 -1 getden951 0 getden952 -1 getden961 0 getden962 -1 getden971 0 getden972 -1 getden981 0 getden982 -1 getden991 0 getden992 -1 getden1001 0 getden1002 -1 getden1011 0 getden1012 -1 getden1021 0 getden1022 -1 getwfk11 0 getwfk12 -2 getwfk21 -2 getwfk22 -2 getwfk31 -2 getwfk32 -2 getwfk41 -2 getwfk42 -2 getwfk51 -2 getwfk52 -2 getwfk61 -2 getwfk62 -2 getwfk71 -2 getwfk72 -2 getwfk81 -2 getwfk82 -2 getwfk91 -2 getwfk92 -2 getwfk101 -2 getwfk102 -2 getwfk111 -2 getwfk112 -2 getwfk121 -2 getwfk122 -2 getwfk131 -2 getwfk132 -2 getwfk141 -2 getwfk142 -2 getwfk151 -2 getwfk152 -2 getwfk161 -2 getwfk162 -2 getwfk171 -2 getwfk172 -2 getwfk181 -2 getwfk182 -2 getwfk191 -2 getwfk192 -2 getwfk201 -2 getwfk202 -2 getwfk211 -2 getwfk212 -2 getwfk221 -2 getwfk222 -2 getwfk231 -2 getwfk232 -2 getwfk241 -2 getwfk242 -2 getwfk251 -2 getwfk252 -2 getwfk261 -2 getwfk262 -2 getwfk271 -2 getwfk272 -2 getwfk281 -2 getwfk282 -2 getwfk291 -2 getwfk292 -2 getwfk301 -2 getwfk302 -2 getwfk311 -2 getwfk312 -2 getwfk321 -2 getwfk322 -2 getwfk331 -2 getwfk332 -2 getwfk341 -2 getwfk342 -2 getwfk351 -2 getwfk352 -2 getwfk361 -2 getwfk362 -2 getwfk371 -2 getwfk372 -2 getwfk381 -2 getwfk382 -2 getwfk391 -2 getwfk392 -2 getwfk401 -2 getwfk402 -2 getwfk411 -2 getwfk412 -2 getwfk421 -2 getwfk422 -2 getwfk431 -2 getwfk432 -2 getwfk441 -2 getwfk442 -2 getwfk451 -2 getwfk452 -2 getwfk461 -2 getwfk462 -2 getwfk471 -2 getwfk472 -2 getwfk481 -2 getwfk482 -2 getwfk491 -2 getwfk492 -2 getwfk501 -2 getwfk502 -2 getwfk511 -2 getwfk512 -2 getwfk521 -2 getwfk522 -2 getwfk531 -2 getwfk532 -2 getwfk541 -2 getwfk542 -2 getwfk551 -2 getwfk552 -2 getwfk561 -2 getwfk562 -2 getwfk571 -2 getwfk572 -2 getwfk581 -2 getwfk582 -2 getwfk591 -2 getwfk592 -2 getwfk601 -2 getwfk602 -2 getwfk611 -2 getwfk612 -2 getwfk621 -2 getwfk622 -2 getwfk631 -2 getwfk632 -2 getwfk641 -2 getwfk642 -2 getwfk651 -2 getwfk652 -2 getwfk661 -2 getwfk662 -2 getwfk671 -2 getwfk672 -2 getwfk681 -2 getwfk682 -2 getwfk691 -2 getwfk692 -2 getwfk701 -2 getwfk702 -2 getwfk711 -2 getwfk712 -2 getwfk721 -2 getwfk722 -2 getwfk731 -2 getwfk732 -2 getwfk741 -2 getwfk742 -2 getwfk751 -2 getwfk752 -2 getwfk761 -2 getwfk762 -2 getwfk771 -2 getwfk772 -2 getwfk781 -2 getwfk782 -2 getwfk791 -2 getwfk792 -2 getwfk801 -2 getwfk802 -2 getwfk811 -2 getwfk812 -2 getwfk821 -2 getwfk822 -2 getwfk831 -2 getwfk832 -2 getwfk841 -2 getwfk842 -2 getwfk851 -2 getwfk852 -2 getwfk861 -2 getwfk862 -2 getwfk871 -2 getwfk872 -2 getwfk881 -2 getwfk882 -2 getwfk891 -2 getwfk892 -2 getwfk901 -2 getwfk902 -2 getwfk911 -2 getwfk912 -2 getwfk921 -2 getwfk922 -2 getwfk931 -2 getwfk932 -2 getwfk941 -2 getwfk942 -2 getwfk951 -2 getwfk952 -2 getwfk961 -2 getwfk962 -2 getwfk971 -2 getwfk972 -2 getwfk981 -2 getwfk982 -2 getwfk991 -2 getwfk992 -2 getwfk1001 -2 getwfk1002 -2 getwfk1011 -2 getwfk1012 -2 getwfk1021 -2 getwfk1022 -2 iscf11 7 iscf12 -2 iscf21 7 iscf22 -2 iscf31 7 iscf32 -2 iscf41 7 iscf42 -2 iscf51 7 iscf52 -2 iscf61 7 iscf62 -2 iscf71 7 iscf72 -2 iscf81 7 iscf82 -2 iscf91 7 iscf92 -2 iscf101 7 iscf102 -2 iscf111 7 iscf112 -2 iscf121 7 iscf122 -2 iscf131 7 iscf132 -2 iscf141 7 iscf142 -2 iscf151 7 iscf152 -2 iscf161 7 iscf162 -2 iscf171 7 iscf172 -2 iscf181 7 iscf182 -2 iscf191 7 iscf192 -2 iscf201 7 iscf202 -2 iscf211 7 iscf212 -2 iscf221 7 iscf222 -2 iscf231 7 iscf232 -2 iscf241 7 iscf242 -2 iscf251 7 iscf252 -2 iscf261 7 iscf262 -2 iscf271 7 iscf272 -2 iscf281 7 iscf282 -2 iscf291 7 iscf292 -2 iscf301 7 iscf302 -2 iscf311 7 iscf312 -2 iscf321 7 iscf322 -2 iscf331 7 iscf332 -2 iscf341 7 iscf342 -2 iscf351 7 iscf352 -2 iscf361 7 iscf362 -2 iscf371 7 iscf372 -2 iscf381 7 iscf382 -2 iscf391 7 iscf392 -2 iscf401 7 iscf402 -2 iscf411 7 iscf412 -2 iscf421 7 iscf422 -2 iscf431 7 iscf432 -2 iscf441 7 iscf442 -2 iscf451 7 iscf452 -2 iscf461 7 iscf462 -2 iscf471 7 iscf472 -2 iscf481 7 iscf482 -2 iscf491 7 iscf492 -2 iscf501 7 iscf502 -2 iscf511 7 iscf512 -2 iscf521 7 iscf522 -2 iscf531 7 iscf532 -2 iscf541 7 iscf542 -2 iscf551 7 iscf552 -2 iscf561 7 iscf562 -2 iscf571 7 iscf572 -2 iscf581 7 iscf582 -2 iscf591 7 iscf592 -2 iscf601 7 iscf602 -2 iscf611 7 iscf612 -2 iscf621 7 iscf622 -2 iscf631 7 iscf632 -2 iscf641 7 iscf642 -2 iscf651 7 iscf652 -2 iscf661 7 iscf662 -2 iscf671 7 iscf672 -2 iscf681 7 iscf682 -2 iscf691 7 iscf692 -2 iscf701 7 iscf702 -2 iscf711 7 iscf712 -2 iscf721 7 iscf722 -2 iscf731 7 iscf732 -2 iscf741 7 iscf742 -2 iscf751 7 iscf752 -2 iscf761 7 iscf762 -2 iscf771 7 iscf772 -2 iscf781 7 iscf782 -2 iscf791 7 iscf792 -2 iscf801 7 iscf802 -2 iscf811 7 iscf812 -2 iscf821 7 iscf822 -2 iscf831 7 iscf832 -2 iscf841 7 iscf842 -2 iscf851 7 iscf852 -2 iscf861 7 iscf862 -2 iscf871 7 iscf872 -2 iscf881 7 iscf882 -2 iscf891 7 iscf892 -2 iscf901 7 iscf902 -2 iscf911 7 iscf912 -2 iscf921 7 iscf922 -2 iscf931 7 iscf932 -2 iscf941 7 iscf942 -2 iscf951 7 iscf952 -2 iscf961 7 iscf962 -2 iscf971 7 iscf972 -2 iscf981 7 iscf982 -2 iscf991 7 iscf992 -2 iscf1001 7 iscf1002 -2 iscf1011 7 iscf1012 -2 iscf1021 7 iscf1022 -2 istwfk11 3 istwfk12 3 0 2 istwfk21 3 istwfk22 3 0 2 istwfk31 3 istwfk32 3 0 2 istwfk41 3 istwfk42 3 0 2 istwfk51 3 istwfk52 3 0 2 istwfk61 3 istwfk62 3 0 2 istwfk71 3 istwfk72 3 0 2 istwfk81 3 istwfk82 3 0 2 istwfk91 3 istwfk92 3 0 2 istwfk101 3 istwfk102 3 0 2 istwfk111 3 istwfk112 3 0 2 istwfk121 3 istwfk122 3 0 2 istwfk131 3 istwfk132 3 0 2 istwfk141 3 istwfk142 3 0 2 istwfk151 3 istwfk152 3 0 2 istwfk161 3 istwfk162 3 0 2 istwfk171 3 istwfk172 3 0 2 istwfk181 3 istwfk182 3 0 2 istwfk191 3 istwfk192 3 0 2 istwfk201 3 istwfk202 3 0 2 istwfk211 3 istwfk212 3 0 2 istwfk221 3 istwfk222 3 0 2 istwfk231 3 istwfk232 3 0 2 istwfk241 3 istwfk242 3 0 2 istwfk251 3 istwfk252 3 0 2 istwfk261 3 istwfk262 3 0 2 istwfk271 3 istwfk272 3 0 2 istwfk281 3 istwfk282 3 0 2 istwfk291 3 istwfk292 3 0 2 istwfk301 3 istwfk302 3 0 2 istwfk311 3 istwfk312 3 0 2 istwfk321 3 istwfk322 3 0 2 istwfk331 3 istwfk332 3 0 2 istwfk341 3 istwfk342 3 0 2 istwfk351 3 istwfk352 3 0 2 istwfk361 3 istwfk362 3 0 2 istwfk371 3 istwfk372 3 0 2 istwfk381 3 istwfk382 3 0 2 istwfk391 3 istwfk392 3 0 2 istwfk401 3 istwfk402 3 0 2 istwfk411 3 istwfk412 3 0 2 istwfk421 3 istwfk422 3 0 2 istwfk431 3 istwfk432 3 0 2 istwfk441 3 istwfk442 3 0 2 istwfk451 3 istwfk452 3 0 2 istwfk461 3 istwfk462 3 0 2 istwfk471 3 istwfk472 3 0 2 istwfk481 3 istwfk482 3 0 2 istwfk491 3 istwfk492 3 0 2 istwfk501 3 istwfk502 3 0 2 istwfk511 3 istwfk512 3 0 2 istwfk521 3 istwfk522 3 0 2 istwfk531 3 istwfk532 3 0 2 istwfk541 3 istwfk542 3 0 2 istwfk551 3 istwfk552 3 0 2 istwfk561 3 istwfk562 3 0 2 istwfk571 3 istwfk572 3 0 2 istwfk581 3 istwfk582 3 0 2 istwfk591 3 istwfk592 3 0 2 istwfk601 3 istwfk602 3 0 2 istwfk611 3 istwfk612 3 0 2 istwfk621 3 istwfk622 3 0 2 istwfk631 3 istwfk632 3 0 2 istwfk641 3 istwfk642 3 0 2 istwfk651 3 istwfk652 3 0 2 istwfk661 3 istwfk662 3 0 2 istwfk671 3 istwfk672 3 0 2 istwfk681 3 istwfk682 3 0 2 istwfk691 3 istwfk692 3 0 2 istwfk701 3 istwfk702 3 0 2 istwfk711 3 istwfk712 3 0 2 istwfk721 3 istwfk722 3 0 2 istwfk731 3 istwfk732 3 0 2 istwfk741 3 istwfk742 3 0 2 istwfk751 3 istwfk752 3 0 2 istwfk761 3 istwfk762 3 0 2 istwfk771 3 istwfk772 3 0 2 istwfk781 3 istwfk782 3 0 2 istwfk791 3 istwfk792 3 0 2 istwfk801 3 istwfk802 3 0 2 istwfk811 3 istwfk812 3 0 2 istwfk821 3 istwfk822 3 0 2 istwfk831 3 istwfk832 3 0 2 istwfk841 3 istwfk842 3 0 2 istwfk851 3 istwfk852 3 0 2 istwfk861 3 istwfk862 3 0 2 istwfk871 3 istwfk872 3 0 2 istwfk881 3 istwfk882 3 0 2 istwfk891 3 istwfk892 3 0 2 istwfk901 3 istwfk902 3 0 2 istwfk911 3 istwfk912 3 0 2 istwfk921 3 istwfk922 3 0 2 istwfk931 3 istwfk932 3 0 2 istwfk941 3 istwfk942 3 0 2 istwfk951 3 istwfk952 3 0 2 istwfk961 3 istwfk962 3 0 2 istwfk971 3 istwfk972 3 0 2 istwfk981 3 istwfk982 3 0 2 istwfk991 3 istwfk992 3 0 2 istwfk1001 3 istwfk1002 3 0 2 istwfk1011 3 istwfk1012 3 0 2 istwfk1021 3 istwfk1022 3 0 2 jdtset 11 12 21 22 31 32 41 42 51 52 61 62 71 72 81 82 91 92 101 102 111 112 121 122 131 132 141 142 151 152 161 162 171 172 181 182 191 192 201 202 211 212 221 222 231 232 241 242 251 252 261 262 271 272 281 282 291 292 301 302 311 312 321 322 331 332 341 342 351 352 361 362 371 372 381 382 391 392 401 402 411 412 421 422 431 432 441 442 451 452 461 462 471 472 481 482 491 492 501 502 511 512 521 522 531 532 541 542 551 552 561 562 571 572 581 582 591 592 601 602 611 612 621 622 631 632 641 642 651 652 661 662 671 672 681 682 691 692 701 702 711 712 721 722 731 732 741 742 751 752 761 762 771 772 781 782 791 792 801 802 811 812 821 822 831 832 841 842 851 852 861 862 871 872 881 882 891 892 901 902 911 912 921 922 931 932 941 942 951 952 961 962 971 972 981 982 991 992 1001 1002 1011 1012 1021 1022 kpt11 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt12 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt21 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt22 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt31 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt32 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt41 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt42 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt51 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt52 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt61 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt62 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt71 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt72 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt81 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt82 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt91 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt92 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt101 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt102 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt111 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt112 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt121 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt122 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt131 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt132 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt141 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt142 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt151 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt152 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt161 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt162 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt171 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt172 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt181 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt182 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt191 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt192 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt201 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt202 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt211 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt212 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt221 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt222 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt231 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt232 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt241 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt242 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt251 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt252 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt261 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt262 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt271 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt272 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt281 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt282 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt291 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt292 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt301 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt302 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt311 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt312 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt321 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt322 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt331 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt332 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt341 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt342 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt351 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt352 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt361 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt362 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt371 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt372 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt381 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt382 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt391 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt392 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt401 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt402 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt411 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt412 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt421 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt422 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt431 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt432 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt441 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt442 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt451 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt452 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt461 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt462 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt471 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt472 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt481 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt482 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt491 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt492 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt501 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt502 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt511 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt512 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt521 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt522 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt531 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt532 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt541 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt542 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt551 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt552 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt561 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt562 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt571 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt572 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt581 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt582 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt591 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt592 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt601 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt602 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt611 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt612 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt621 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt622 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt631 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt632 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt641 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt642 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt651 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt652 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt661 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt662 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt671 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt672 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt681 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt682 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt691 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt692 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt701 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt702 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt711 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt712 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt721 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt722 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt731 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt732 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt741 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt742 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt751 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt752 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt761 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt762 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt771 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt772 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt781 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt782 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt791 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt792 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt801 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt802 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt811 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt812 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt821 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt822 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt831 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt832 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt841 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt842 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt851 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt852 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt861 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt862 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt871 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt872 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt881 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt882 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt891 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt892 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt901 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt902 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt911 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt912 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt921 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt922 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt931 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt932 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt941 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt942 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt951 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt952 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt961 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt962 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt971 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt972 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt981 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt982 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt991 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt992 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt1001 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt1002 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt1011 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt1012 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kpt1021 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt1022 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kptopt11 1 kptopt12 -1 kptopt21 1 kptopt22 -1 kptopt31 1 kptopt32 -1 kptopt41 1 kptopt42 -1 kptopt51 1 kptopt52 -1 kptopt61 1 kptopt62 -1 kptopt71 1 kptopt72 -1 kptopt81 1 kptopt82 -1 kptopt91 1 kptopt92 -1 kptopt101 1 kptopt102 -1 kptopt111 1 kptopt112 -1 kptopt121 1 kptopt122 -1 kptopt131 1 kptopt132 -1 kptopt141 1 kptopt142 -1 kptopt151 1 kptopt152 -1 kptopt161 1 kptopt162 -1 kptopt171 1 kptopt172 -1 kptopt181 1 kptopt182 -1 kptopt191 1 kptopt192 -1 kptopt201 1 kptopt202 -1 kptopt211 1 kptopt212 -1 kptopt221 1 kptopt222 -1 kptopt231 1 kptopt232 -1 kptopt241 1 kptopt242 -1 kptopt251 1 kptopt252 -1 kptopt261 1 kptopt262 -1 kptopt271 1 kptopt272 -1 kptopt281 1 kptopt282 -1 kptopt291 1 kptopt292 -1 kptopt301 1 kptopt302 -1 kptopt311 1 kptopt312 -1 kptopt321 1 kptopt322 -1 kptopt331 1 kptopt332 -1 kptopt341 1 kptopt342 -1 kptopt351 1 kptopt352 -1 kptopt361 1 kptopt362 -1 kptopt371 1 kptopt372 -1 kptopt381 1 kptopt382 -1 kptopt391 1 kptopt392 -1 kptopt401 1 kptopt402 -1 kptopt411 1 kptopt412 -1 kptopt421 1 kptopt422 -1 kptopt431 1 kptopt432 -1 kptopt441 1 kptopt442 -1 kptopt451 1 kptopt452 -1 kptopt461 1 kptopt462 -1 kptopt471 1 kptopt472 -1 kptopt481 1 kptopt482 -1 kptopt491 1 kptopt492 -1 kptopt501 1 kptopt502 -1 kptopt511 1 kptopt512 -1 kptopt521 1 kptopt522 -1 kptopt531 1 kptopt532 -1 kptopt541 1 kptopt542 -1 kptopt551 1 kptopt552 -1 kptopt561 1 kptopt562 -1 kptopt571 1 kptopt572 -1 kptopt581 1 kptopt582 -1 kptopt591 1 kptopt592 -1 kptopt601 1 kptopt602 -1 kptopt611 1 kptopt612 -1 kptopt621 1 kptopt622 -1 kptopt631 1 kptopt632 -1 kptopt641 1 kptopt642 -1 kptopt651 1 kptopt652 -1 kptopt661 1 kptopt662 -1 kptopt671 1 kptopt672 -1 kptopt681 1 kptopt682 -1 kptopt691 1 kptopt692 -1 kptopt701 1 kptopt702 -1 kptopt711 1 kptopt712 -1 kptopt721 1 kptopt722 -1 kptopt731 1 kptopt732 -1 kptopt741 1 kptopt742 -1 kptopt751 1 kptopt752 -1 kptopt761 1 kptopt762 -1 kptopt771 1 kptopt772 -1 kptopt781 1 kptopt782 -1 kptopt791 1 kptopt792 -1 kptopt801 1 kptopt802 -1 kptopt811 1 kptopt812 -1 kptopt821 1 kptopt822 -1 kptopt831 1 kptopt832 -1 kptopt841 1 kptopt842 -1 kptopt851 1 kptopt852 -1 kptopt861 1 kptopt862 -1 kptopt871 1 kptopt872 -1 kptopt881 1 kptopt882 -1 kptopt891 1 kptopt892 -1 kptopt901 1 kptopt902 -1 kptopt911 1 kptopt912 -1 kptopt921 1 kptopt922 -1 kptopt931 1 kptopt932 -1 kptopt941 1 kptopt942 -1 kptopt951 1 kptopt952 -1 kptopt961 1 kptopt962 -1 kptopt971 1 kptopt972 -1 kptopt981 1 kptopt982 -1 kptopt991 1 kptopt992 -1 kptopt1001 1 kptopt1002 -1 kptopt1011 1 kptopt1012 -1 kptopt1021 1 kptopt1022 -1 kptrlatt 1 -1 1 -1 1 1 -1 -1 1 kptrlen11 1.02170000E+01 kptrlen12 3.00000000E+01 kptrlen21 1.02170000E+01 kptrlen22 3.00000000E+01 kptrlen31 1.02170000E+01 kptrlen32 3.00000000E+01 kptrlen41 1.02170000E+01 kptrlen42 3.00000000E+01 kptrlen51 1.02170000E+01 kptrlen52 3.00000000E+01 kptrlen61 1.02170000E+01 kptrlen62 3.00000000E+01 kptrlen71 1.02170000E+01 kptrlen72 3.00000000E+01 kptrlen81 1.02170000E+01 kptrlen82 3.00000000E+01 kptrlen91 1.02170000E+01 kptrlen92 3.00000000E+01 kptrlen101 1.02170000E+01 kptrlen102 3.00000000E+01 kptrlen111 1.02170000E+01 kptrlen112 3.00000000E+01 kptrlen121 1.02170000E+01 kptrlen122 3.00000000E+01 kptrlen131 1.02170000E+01 kptrlen132 3.00000000E+01 kptrlen141 1.02170000E+01 kptrlen142 3.00000000E+01 kptrlen151 1.02170000E+01 kptrlen152 3.00000000E+01 kptrlen161 1.02170000E+01 kptrlen162 3.00000000E+01 kptrlen171 1.02170000E+01 kptrlen172 3.00000000E+01 kptrlen181 1.02170000E+01 kptrlen182 3.00000000E+01 kptrlen191 1.02170000E+01 kptrlen192 3.00000000E+01 kptrlen201 1.02170000E+01 kptrlen202 3.00000000E+01 kptrlen211 1.02170000E+01 kptrlen212 3.00000000E+01 kptrlen221 1.02170000E+01 kptrlen222 3.00000000E+01 kptrlen231 1.02170000E+01 kptrlen232 3.00000000E+01 kptrlen241 1.02170000E+01 kptrlen242 3.00000000E+01 kptrlen251 1.02170000E+01 kptrlen252 3.00000000E+01 kptrlen261 1.02170000E+01 kptrlen262 3.00000000E+01 kptrlen271 1.02170000E+01 kptrlen272 3.00000000E+01 kptrlen281 1.02170000E+01 kptrlen282 3.00000000E+01 kptrlen291 1.02170000E+01 kptrlen292 3.00000000E+01 kptrlen301 1.02170000E+01 kptrlen302 3.00000000E+01 kptrlen311 1.02170000E+01 kptrlen312 3.00000000E+01 kptrlen321 1.02170000E+01 kptrlen322 3.00000000E+01 kptrlen331 1.02170000E+01 kptrlen332 3.00000000E+01 kptrlen341 1.02170000E+01 kptrlen342 3.00000000E+01 kptrlen351 1.02170000E+01 kptrlen352 3.00000000E+01 kptrlen361 1.02170000E+01 kptrlen362 3.00000000E+01 kptrlen371 1.02170000E+01 kptrlen372 3.00000000E+01 kptrlen381 1.02170000E+01 kptrlen382 3.00000000E+01 kptrlen391 1.02170000E+01 kptrlen392 3.00000000E+01 kptrlen401 1.02170000E+01 kptrlen402 3.00000000E+01 kptrlen411 1.02170000E+01 kptrlen412 3.00000000E+01 kptrlen421 1.02170000E+01 kptrlen422 3.00000000E+01 kptrlen431 1.02170000E+01 kptrlen432 3.00000000E+01 kptrlen441 1.02170000E+01 kptrlen442 3.00000000E+01 kptrlen451 1.02170000E+01 kptrlen452 3.00000000E+01 kptrlen461 1.02170000E+01 kptrlen462 3.00000000E+01 kptrlen471 1.02170000E+01 kptrlen472 3.00000000E+01 kptrlen481 1.02170000E+01 kptrlen482 3.00000000E+01 kptrlen491 1.02170000E+01 kptrlen492 3.00000000E+01 kptrlen501 1.02170000E+01 kptrlen502 3.00000000E+01 kptrlen511 1.02170000E+01 kptrlen512 3.00000000E+01 kptrlen521 1.02170000E+01 kptrlen522 3.00000000E+01 kptrlen531 1.02170000E+01 kptrlen532 3.00000000E+01 kptrlen541 1.02170000E+01 kptrlen542 3.00000000E+01 kptrlen551 1.02170000E+01 kptrlen552 3.00000000E+01 kptrlen561 1.02170000E+01 kptrlen562 3.00000000E+01 kptrlen571 1.02170000E+01 kptrlen572 3.00000000E+01 kptrlen581 1.02170000E+01 kptrlen582 3.00000000E+01 kptrlen591 1.02170000E+01 kptrlen592 3.00000000E+01 kptrlen601 1.02170000E+01 kptrlen602 3.00000000E+01 kptrlen611 1.02170000E+01 kptrlen612 3.00000000E+01 kptrlen621 1.02170000E+01 kptrlen622 3.00000000E+01 kptrlen631 1.02170000E+01 kptrlen632 3.00000000E+01 kptrlen641 1.02170000E+01 kptrlen642 3.00000000E+01 kptrlen651 1.02170000E+01 kptrlen652 3.00000000E+01 kptrlen661 1.02170000E+01 kptrlen662 3.00000000E+01 kptrlen671 1.02170000E+01 kptrlen672 3.00000000E+01 kptrlen681 1.02170000E+01 kptrlen682 3.00000000E+01 kptrlen691 1.02170000E+01 kptrlen692 3.00000000E+01 kptrlen701 1.02170000E+01 kptrlen702 3.00000000E+01 kptrlen711 1.02170000E+01 kptrlen712 3.00000000E+01 kptrlen721 1.02170000E+01 kptrlen722 3.00000000E+01 kptrlen731 1.02170000E+01 kptrlen732 3.00000000E+01 kptrlen741 1.02170000E+01 kptrlen742 3.00000000E+01 kptrlen751 1.02170000E+01 kptrlen752 3.00000000E+01 kptrlen761 1.02170000E+01 kptrlen762 3.00000000E+01 kptrlen771 1.02170000E+01 kptrlen772 3.00000000E+01 kptrlen781 1.02170000E+01 kptrlen782 3.00000000E+01 kptrlen791 1.02170000E+01 kptrlen792 3.00000000E+01 kptrlen801 1.02170000E+01 kptrlen802 3.00000000E+01 kptrlen811 1.02170000E+01 kptrlen812 3.00000000E+01 kptrlen821 1.02170000E+01 kptrlen822 3.00000000E+01 kptrlen831 1.02170000E+01 kptrlen832 3.00000000E+01 kptrlen841 1.02170000E+01 kptrlen842 3.00000000E+01 kptrlen851 1.02170000E+01 kptrlen852 3.00000000E+01 kptrlen861 1.02170000E+01 kptrlen862 3.00000000E+01 kptrlen871 1.02170000E+01 kptrlen872 3.00000000E+01 kptrlen881 1.02170000E+01 kptrlen882 3.00000000E+01 kptrlen891 1.02170000E+01 kptrlen892 3.00000000E+01 kptrlen901 1.02170000E+01 kptrlen902 3.00000000E+01 kptrlen911 1.02170000E+01 kptrlen912 3.00000000E+01 kptrlen921 1.02170000E+01 kptrlen922 3.00000000E+01 kptrlen931 1.02170000E+01 kptrlen932 3.00000000E+01 kptrlen941 1.02170000E+01 kptrlen942 3.00000000E+01 kptrlen951 1.02170000E+01 kptrlen952 3.00000000E+01 kptrlen961 1.02170000E+01 kptrlen962 3.00000000E+01 kptrlen971 1.02170000E+01 kptrlen972 3.00000000E+01 kptrlen981 1.02170000E+01 kptrlen982 3.00000000E+01 kptrlen991 1.02170000E+01 kptrlen992 3.00000000E+01 kptrlen1001 1.02170000E+01 kptrlen1002 3.00000000E+01 kptrlen1011 1.02170000E+01 kptrlen1012 3.00000000E+01 kptrlen1021 1.02170000E+01 kptrlen1022 3.00000000E+01 P mkmem11 1 P mkmem12 3 P mkmem21 1 P mkmem22 3 P mkmem31 1 P mkmem32 3 P mkmem41 1 P mkmem42 3 P mkmem51 1 P mkmem52 3 P mkmem61 1 P mkmem62 3 P mkmem71 1 P mkmem72 3 P mkmem81 1 P mkmem82 3 P mkmem91 1 P mkmem92 3 P mkmem101 1 P mkmem102 3 P mkmem111 1 P mkmem112 3 P mkmem121 1 P mkmem122 3 P mkmem131 1 P mkmem132 3 P mkmem141 1 P mkmem142 3 P mkmem151 1 P mkmem152 3 P mkmem161 1 P mkmem162 3 P mkmem171 1 P mkmem172 3 P mkmem181 1 P mkmem182 3 P mkmem191 1 P mkmem192 3 P mkmem201 1 P mkmem202 3 P mkmem211 1 P mkmem212 3 P mkmem221 1 P mkmem222 3 P mkmem231 1 P mkmem232 3 P mkmem241 1 P mkmem242 3 P mkmem251 1 P mkmem252 3 P mkmem261 1 P mkmem262 3 P mkmem271 1 P mkmem272 3 P mkmem281 1 P mkmem282 3 P mkmem291 1 P mkmem292 3 P mkmem301 1 P mkmem302 3 P mkmem311 1 P mkmem312 3 P mkmem321 1 P mkmem322 3 P mkmem331 1 P mkmem332 3 P mkmem341 1 P mkmem342 3 P mkmem351 1 P mkmem352 3 P mkmem361 1 P mkmem362 3 P mkmem371 1 P mkmem372 3 P mkmem381 1 P mkmem382 3 P mkmem391 1 P mkmem392 3 P mkmem401 1 P mkmem402 3 P mkmem411 1 P mkmem412 3 P mkmem421 1 P mkmem422 3 P mkmem431 1 P mkmem432 3 P mkmem441 1 P mkmem442 3 P mkmem451 1 P mkmem452 3 P mkmem461 1 P mkmem462 3 P mkmem471 1 P mkmem472 3 P mkmem481 1 P mkmem482 3 P mkmem491 1 P mkmem492 3 P mkmem501 1 P mkmem502 3 P mkmem511 1 P mkmem512 3 P mkmem521 1 P mkmem522 3 P mkmem531 1 P mkmem532 3 P mkmem541 1 P mkmem542 3 P mkmem551 1 P mkmem552 3 P mkmem561 1 P mkmem562 3 P mkmem571 1 P mkmem572 3 P mkmem581 1 P mkmem582 3 P mkmem591 1 P mkmem592 3 P mkmem601 1 P mkmem602 3 P mkmem611 1 P mkmem612 3 P mkmem621 1 P mkmem622 3 P mkmem631 1 P mkmem632 3 P mkmem641 1 P mkmem642 3 P mkmem651 1 P mkmem652 3 P mkmem661 1 P mkmem662 3 P mkmem671 1 P mkmem672 3 P mkmem681 1 P mkmem682 3 P mkmem691 1 P mkmem692 3 P mkmem701 1 P mkmem702 3 P mkmem711 1 P mkmem712 3 P mkmem721 1 P mkmem722 3 P mkmem731 1 P mkmem732 3 P mkmem741 1 P mkmem742 3 P mkmem751 1 P mkmem752 3 P mkmem761 1 P mkmem762 3 P mkmem771 1 P mkmem772 3 P mkmem781 1 P mkmem782 3 P mkmem791 1 P mkmem792 3 P mkmem801 1 P mkmem802 3 P mkmem811 1 P mkmem812 3 P mkmem821 1 P mkmem822 3 P mkmem831 1 P mkmem832 3 P mkmem841 1 P mkmem842 3 P mkmem851 1 P mkmem852 3 P mkmem861 1 P mkmem862 3 P mkmem871 1 P mkmem872 3 P mkmem881 1 P mkmem882 3 P mkmem891 1 P mkmem892 3 P mkmem901 1 P mkmem902 3 P mkmem911 1 P mkmem912 3 P mkmem921 1 P mkmem922 3 P mkmem931 1 P mkmem932 3 P mkmem941 1 P mkmem942 3 P mkmem951 1 P mkmem952 3 P mkmem961 1 P mkmem962 3 P mkmem971 1 P mkmem972 3 P mkmem981 1 P mkmem982 3 P mkmem991 1 P mkmem992 3 P mkmem1001 1 P mkmem1002 3 P mkmem1011 1 P mkmem1012 3 P mkmem1021 1 P mkmem1022 3 natom 2 nband11 5 nband12 8 nband21 5 nband22 8 nband31 5 nband32 8 nband41 5 nband42 8 nband51 5 nband52 8 nband61 5 nband62 8 nband71 5 nband72 8 nband81 5 nband82 8 nband91 5 nband92 8 nband101 5 nband102 8 nband111 5 nband112 8 nband121 5 nband122 8 nband131 5 nband132 8 nband141 5 nband142 8 nband151 5 nband152 8 nband161 5 nband162 8 nband171 5 nband172 8 nband181 5 nband182 8 nband191 5 nband192 8 nband201 5 nband202 8 nband211 5 nband212 8 nband221 5 nband222 8 nband231 5 nband232 8 nband241 5 nband242 8 nband251 5 nband252 8 nband261 5 nband262 8 nband271 5 nband272 8 nband281 5 nband282 8 nband291 5 nband292 8 nband301 5 nband302 8 nband311 5 nband312 8 nband321 5 nband322 8 nband331 5 nband332 8 nband341 5 nband342 8 nband351 5 nband352 8 nband361 5 nband362 8 nband371 5 nband372 8 nband381 5 nband382 8 nband391 5 nband392 8 nband401 5 nband402 8 nband411 5 nband412 8 nband421 5 nband422 8 nband431 5 nband432 8 nband441 5 nband442 8 nband451 5 nband452 8 nband461 5 nband462 8 nband471 5 nband472 8 nband481 5 nband482 8 nband491 5 nband492 8 nband501 5 nband502 8 nband511 5 nband512 8 nband521 5 nband522 8 nband531 5 nband532 8 nband541 5 nband542 8 nband551 5 nband552 8 nband561 5 nband562 8 nband571 5 nband572 8 nband581 5 nband582 8 nband591 5 nband592 8 nband601 5 nband602 8 nband611 5 nband612 8 nband621 5 nband622 8 nband631 5 nband632 8 nband641 5 nband642 8 nband651 5 nband652 8 nband661 5 nband662 8 nband671 5 nband672 8 nband681 5 nband682 8 nband691 5 nband692 8 nband701 5 nband702 8 nband711 5 nband712 8 nband721 5 nband722 8 nband731 5 nband732 8 nband741 5 nband742 8 nband751 5 nband752 8 nband761 5 nband762 8 nband771 5 nband772 8 nband781 5 nband782 8 nband791 5 nband792 8 nband801 5 nband802 8 nband811 5 nband812 8 nband821 5 nband822 8 nband831 5 nband832 8 nband841 5 nband842 8 nband851 5 nband852 8 nband861 5 nband862 8 nband871 5 nband872 8 nband881 5 nband882 8 nband891 5 nband892 8 nband901 5 nband902 8 nband911 5 nband912 8 nband921 5 nband922 8 nband931 5 nband932 8 nband941 5 nband942 8 nband951 5 nband952 8 nband961 5 nband962 8 nband971 5 nband972 8 nband981 5 nband982 8 nband991 5 nband992 8 nband1001 5 nband1002 8 nband1011 5 nband1012 8 nband1021 5 nband1022 8 nbdbuf11 0 nbdbuf12 2 nbdbuf21 0 nbdbuf22 2 nbdbuf31 0 nbdbuf32 2 nbdbuf41 0 nbdbuf42 2 nbdbuf51 0 nbdbuf52 2 nbdbuf61 0 nbdbuf62 2 nbdbuf71 0 nbdbuf72 2 nbdbuf81 0 nbdbuf82 2 nbdbuf91 0 nbdbuf92 2 nbdbuf101 0 nbdbuf102 2 nbdbuf111 0 nbdbuf112 2 nbdbuf121 0 nbdbuf122 2 nbdbuf131 0 nbdbuf132 2 nbdbuf141 0 nbdbuf142 2 nbdbuf151 0 nbdbuf152 2 nbdbuf161 0 nbdbuf162 2 nbdbuf171 0 nbdbuf172 2 nbdbuf181 0 nbdbuf182 2 nbdbuf191 0 nbdbuf192 2 nbdbuf201 0 nbdbuf202 2 nbdbuf211 0 nbdbuf212 2 nbdbuf221 0 nbdbuf222 2 nbdbuf231 0 nbdbuf232 2 nbdbuf241 0 nbdbuf242 2 nbdbuf251 0 nbdbuf252 2 nbdbuf261 0 nbdbuf262 2 nbdbuf271 0 nbdbuf272 2 nbdbuf281 0 nbdbuf282 2 nbdbuf291 0 nbdbuf292 2 nbdbuf301 0 nbdbuf302 2 nbdbuf311 0 nbdbuf312 2 nbdbuf321 0 nbdbuf322 2 nbdbuf331 0 nbdbuf332 2 nbdbuf341 0 nbdbuf342 2 nbdbuf351 0 nbdbuf352 2 nbdbuf361 0 nbdbuf362 2 nbdbuf371 0 nbdbuf372 2 nbdbuf381 0 nbdbuf382 2 nbdbuf391 0 nbdbuf392 2 nbdbuf401 0 nbdbuf402 2 nbdbuf411 0 nbdbuf412 2 nbdbuf421 0 nbdbuf422 2 nbdbuf431 0 nbdbuf432 2 nbdbuf441 0 nbdbuf442 2 nbdbuf451 0 nbdbuf452 2 nbdbuf461 0 nbdbuf462 2 nbdbuf471 0 nbdbuf472 2 nbdbuf481 0 nbdbuf482 2 nbdbuf491 0 nbdbuf492 2 nbdbuf501 0 nbdbuf502 2 nbdbuf511 0 nbdbuf512 2 nbdbuf521 0 nbdbuf522 2 nbdbuf531 0 nbdbuf532 2 nbdbuf541 0 nbdbuf542 2 nbdbuf551 0 nbdbuf552 2 nbdbuf561 0 nbdbuf562 2 nbdbuf571 0 nbdbuf572 2 nbdbuf581 0 nbdbuf582 2 nbdbuf591 0 nbdbuf592 2 nbdbuf601 0 nbdbuf602 2 nbdbuf611 0 nbdbuf612 2 nbdbuf621 0 nbdbuf622 2 nbdbuf631 0 nbdbuf632 2 nbdbuf641 0 nbdbuf642 2 nbdbuf651 0 nbdbuf652 2 nbdbuf661 0 nbdbuf662 2 nbdbuf671 0 nbdbuf672 2 nbdbuf681 0 nbdbuf682 2 nbdbuf691 0 nbdbuf692 2 nbdbuf701 0 nbdbuf702 2 nbdbuf711 0 nbdbuf712 2 nbdbuf721 0 nbdbuf722 2 nbdbuf731 0 nbdbuf732 2 nbdbuf741 0 nbdbuf742 2 nbdbuf751 0 nbdbuf752 2 nbdbuf761 0 nbdbuf762 2 nbdbuf771 0 nbdbuf772 2 nbdbuf781 0 nbdbuf782 2 nbdbuf791 0 nbdbuf792 2 nbdbuf801 0 nbdbuf802 2 nbdbuf811 0 nbdbuf812 2 nbdbuf821 0 nbdbuf822 2 nbdbuf831 0 nbdbuf832 2 nbdbuf841 0 nbdbuf842 2 nbdbuf851 0 nbdbuf852 2 nbdbuf861 0 nbdbuf862 2 nbdbuf871 0 nbdbuf872 2 nbdbuf881 0 nbdbuf882 2 nbdbuf891 0 nbdbuf892 2 nbdbuf901 0 nbdbuf902 2 nbdbuf911 0 nbdbuf912 2 nbdbuf921 0 nbdbuf922 2 nbdbuf931 0 nbdbuf932 2 nbdbuf941 0 nbdbuf942 2 nbdbuf951 0 nbdbuf952 2 nbdbuf961 0 nbdbuf962 2 nbdbuf971 0 nbdbuf972 2 nbdbuf981 0 nbdbuf982 2 nbdbuf991 0 nbdbuf992 2 nbdbuf1001 0 nbdbuf1002 2 nbdbuf1011 0 nbdbuf1012 2 nbdbuf1021 0 nbdbuf1022 2 ndtset 204 ngfft 15 15 15 nkpt11 1 nkpt12 3 nkpt21 1 nkpt22 3 nkpt31 1 nkpt32 3 nkpt41 1 nkpt42 3 nkpt51 1 nkpt52 3 nkpt61 1 nkpt62 3 nkpt71 1 nkpt72 3 nkpt81 1 nkpt82 3 nkpt91 1 nkpt92 3 nkpt101 1 nkpt102 3 nkpt111 1 nkpt112 3 nkpt121 1 nkpt122 3 nkpt131 1 nkpt132 3 nkpt141 1 nkpt142 3 nkpt151 1 nkpt152 3 nkpt161 1 nkpt162 3 nkpt171 1 nkpt172 3 nkpt181 1 nkpt182 3 nkpt191 1 nkpt192 3 nkpt201 1 nkpt202 3 nkpt211 1 nkpt212 3 nkpt221 1 nkpt222 3 nkpt231 1 nkpt232 3 nkpt241 1 nkpt242 3 nkpt251 1 nkpt252 3 nkpt261 1 nkpt262 3 nkpt271 1 nkpt272 3 nkpt281 1 nkpt282 3 nkpt291 1 nkpt292 3 nkpt301 1 nkpt302 3 nkpt311 1 nkpt312 3 nkpt321 1 nkpt322 3 nkpt331 1 nkpt332 3 nkpt341 1 nkpt342 3 nkpt351 1 nkpt352 3 nkpt361 1 nkpt362 3 nkpt371 1 nkpt372 3 nkpt381 1 nkpt382 3 nkpt391 1 nkpt392 3 nkpt401 1 nkpt402 3 nkpt411 1 nkpt412 3 nkpt421 1 nkpt422 3 nkpt431 1 nkpt432 3 nkpt441 1 nkpt442 3 nkpt451 1 nkpt452 3 nkpt461 1 nkpt462 3 nkpt471 1 nkpt472 3 nkpt481 1 nkpt482 3 nkpt491 1 nkpt492 3 nkpt501 1 nkpt502 3 nkpt511 1 nkpt512 3 nkpt521 1 nkpt522 3 nkpt531 1 nkpt532 3 nkpt541 1 nkpt542 3 nkpt551 1 nkpt552 3 nkpt561 1 nkpt562 3 nkpt571 1 nkpt572 3 nkpt581 1 nkpt582 3 nkpt591 1 nkpt592 3 nkpt601 1 nkpt602 3 nkpt611 1 nkpt612 3 nkpt621 1 nkpt622 3 nkpt631 1 nkpt632 3 nkpt641 1 nkpt642 3 nkpt651 1 nkpt652 3 nkpt661 1 nkpt662 3 nkpt671 1 nkpt672 3 nkpt681 1 nkpt682 3 nkpt691 1 nkpt692 3 nkpt701 1 nkpt702 3 nkpt711 1 nkpt712 3 nkpt721 1 nkpt722 3 nkpt731 1 nkpt732 3 nkpt741 1 nkpt742 3 nkpt751 1 nkpt752 3 nkpt761 1 nkpt762 3 nkpt771 1 nkpt772 3 nkpt781 1 nkpt782 3 nkpt791 1 nkpt792 3 nkpt801 1 nkpt802 3 nkpt811 1 nkpt812 3 nkpt821 1 nkpt822 3 nkpt831 1 nkpt832 3 nkpt841 1 nkpt842 3 nkpt851 1 nkpt852 3 nkpt861 1 nkpt862 3 nkpt871 1 nkpt872 3 nkpt881 1 nkpt882 3 nkpt891 1 nkpt892 3 nkpt901 1 nkpt902 3 nkpt911 1 nkpt912 3 nkpt921 1 nkpt922 3 nkpt931 1 nkpt932 3 nkpt941 1 nkpt942 3 nkpt951 1 nkpt952 3 nkpt961 1 nkpt962 3 nkpt971 1 nkpt972 3 nkpt981 1 nkpt982 3 nkpt991 1 nkpt992 3 nkpt1001 1 nkpt1002 3 nkpt1011 1 nkpt1012 3 nkpt1021 1 nkpt1022 3 nstep 10 nsym 48 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 0.000000 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 227 strten11 -4.4638663065E-05 -4.4638663065E-05 -4.4638663065E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten21 -4.4638113420E-05 -4.4638113420E-05 -4.4638113420E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten31 -4.4638114999E-05 -4.4638114999E-05 -4.4638114999E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten41 -4.4638115548E-05 -4.4638115548E-05 -4.4638115548E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten51 -4.4638115495E-05 -4.4638115495E-05 -4.4638115495E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten61 -4.4638115406E-05 -4.4638115406E-05 -4.4638115406E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten71 -4.4638115095E-05 -4.4638115095E-05 -4.4638115095E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten81 -4.4638114022E-05 -4.4638114022E-05 -4.4638114022E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten91 -4.4638112780E-05 -4.4638112780E-05 -4.4638112780E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten101 -4.4638111415E-05 -4.4638111415E-05 -4.4638111415E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten111 -4.4638110329E-05 -4.4638110329E-05 -4.4638110329E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten121 -4.4638108986E-05 -4.4638108986E-05 -4.4638108986E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten131 -4.4638107647E-05 -4.4638107647E-05 -4.4638107647E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten141 -4.4638106248E-05 -4.4638106248E-05 -4.4638106248E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten151 -4.4638104972E-05 -4.4638104972E-05 -4.4638104972E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten161 -4.4638103761E-05 -4.4638103761E-05 -4.4638103761E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten171 -4.4638102507E-05 -4.4638102507E-05 -4.4638102507E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten181 -4.4638101274E-05 -4.4638101274E-05 -4.4638101274E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten191 -4.4638100199E-05 -4.4638100199E-05 -4.4638100199E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten201 -4.4638099407E-05 -4.4638099407E-05 -4.4638099407E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten211 -4.4638098843E-05 -4.4638098843E-05 -4.4638098843E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten221 -4.4638098122E-05 -4.4638098122E-05 -4.4638098122E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten231 -4.4638097630E-05 -4.4638097630E-05 -4.4638097630E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten241 -4.4638097277E-05 -4.4638097277E-05 -4.4638097277E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten251 -4.4638096975E-05 -4.4638096975E-05 -4.4638096975E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten261 -4.4638096410E-05 -4.4638096410E-05 -4.4638096410E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten271 -4.4638096033E-05 -4.4638096033E-05 -4.4638096033E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten281 -4.4638095637E-05 -4.4638095637E-05 -4.4638095637E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten291 -4.4638095456E-05 -4.4638095456E-05 -4.4638095456E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten301 -4.4638095437E-05 -4.4638095437E-05 -4.4638095437E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten311 -4.4638095647E-05 -4.4638095647E-05 -4.4638095647E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten321 -4.4638095711E-05 -4.4638095711E-05 -4.4638095711E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten331 -4.4638095517E-05 -4.4638095517E-05 -4.4638095517E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten341 -4.4638095366E-05 -4.4638095366E-05 -4.4638095366E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten351 -4.4638095237E-05 -4.4638095237E-05 -4.4638095237E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten361 -4.4638095443E-05 -4.4638095443E-05 -4.4638095443E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten371 -4.4638095609E-05 -4.4638095609E-05 -4.4638095609E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten381 -4.4638095325E-05 -4.4638095325E-05 -4.4638095325E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten391 -4.4638094775E-05 -4.4638094775E-05 -4.4638094775E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten401 -4.4638094534E-05 -4.4638094534E-05 -4.4638094534E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten411 -4.4638094612E-05 -4.4638094612E-05 -4.4638094612E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten421 -4.4638094274E-05 -4.4638094274E-05 -4.4638094274E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten431 -4.4638094243E-05 -4.4638094243E-05 -4.4638094243E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten441 -4.4638094404E-05 -4.4638094404E-05 -4.4638094404E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten451 -4.4638094605E-05 -4.4638094605E-05 -4.4638094605E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten461 -4.4638094244E-05 -4.4638094244E-05 -4.4638094244E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten471 -4.4638093864E-05 -4.4638093864E-05 -4.4638093864E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten481 -4.4638093442E-05 -4.4638093442E-05 -4.4638093442E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten491 -4.4638092650E-05 -4.4638092650E-05 -4.4638092650E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten501 -4.4638092162E-05 -4.4638092162E-05 -4.4638092162E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten511 -4.4638091782E-05 -4.4638091782E-05 -4.4638091782E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten521 -4.4638091467E-05 -4.4638091467E-05 -4.4638091467E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten531 -4.4638091182E-05 -4.4638091182E-05 -4.4638091182E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten541 -4.4638090808E-05 -4.4638090808E-05 -4.4638090808E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten551 -4.4638089947E-05 -4.4638089947E-05 -4.4638089947E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten561 -4.4638089222E-05 -4.4638089222E-05 -4.4638089222E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten571 -4.4638088846E-05 -4.4638088846E-05 -4.4638088846E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten581 -4.4638088682E-05 -4.4638088682E-05 -4.4638088682E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten591 -4.4638088477E-05 -4.4638088477E-05 -4.4638088477E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten601 -4.4638088296E-05 -4.4638088296E-05 -4.4638088296E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten611 -4.4638087865E-05 -4.4638087865E-05 -4.4638087865E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten621 -4.4638087790E-05 -4.4638087790E-05 -4.4638087790E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten631 -4.4638087836E-05 -4.4638087836E-05 -4.4638087836E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten641 -4.4638088196E-05 -4.4638088196E-05 -4.4638088196E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten651 -4.4638088815E-05 -4.4638088815E-05 -4.4638088815E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten661 -4.4638089278E-05 -4.4638089278E-05 -4.4638089278E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten671 -4.4638089209E-05 -4.4638089209E-05 -4.4638089209E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten681 -4.4638089022E-05 -4.4638089022E-05 -4.4638089022E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten691 -4.4638088954E-05 -4.4638088954E-05 -4.4638088954E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten701 -4.4638088674E-05 -4.4638088674E-05 -4.4638088674E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten711 -4.4638088538E-05 -4.4638088538E-05 -4.4638088538E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten721 -4.4638088403E-05 -4.4638088403E-05 -4.4638088403E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten731 -4.4638088285E-05 -4.4638088285E-05 -4.4638088285E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten741 -4.4638088515E-05 -4.4638088515E-05 -4.4638088515E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten751 -4.4638088798E-05 -4.4638088798E-05 -4.4638088798E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten761 -4.4638089199E-05 -4.4638089199E-05 -4.4638089199E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten771 -4.4638089513E-05 -4.4638089513E-05 -4.4638089513E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten781 -4.4638088989E-05 -4.4638088989E-05 -4.4638088989E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten791 -4.4638088201E-05 -4.4638088201E-05 -4.4638088201E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten801 -4.4638087554E-05 -4.4638087554E-05 -4.4638087554E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten811 -4.4638087268E-05 -4.4638087268E-05 -4.4638087268E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten821 -4.4638087323E-05 -4.4638087323E-05 -4.4638087323E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten831 -4.4638087734E-05 -4.4638087734E-05 -4.4638087734E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten841 -4.4638088495E-05 -4.4638088495E-05 -4.4638088495E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten851 -4.4638088207E-05 -4.4638088207E-05 -4.4638088207E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten861 -4.4638087557E-05 -4.4638087557E-05 -4.4638087557E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten871 -4.4638087266E-05 -4.4638087266E-05 -4.4638087266E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten881 -4.4638087323E-05 -4.4638087323E-05 -4.4638087323E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten891 -4.4638087729E-05 -4.4638087729E-05 -4.4638087729E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten901 -4.4638088495E-05 -4.4638088495E-05 -4.4638088495E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten911 -4.4638089210E-05 -4.4638089210E-05 -4.4638089210E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten921 -4.4638089411E-05 -4.4638089411E-05 -4.4638089411E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten931 -4.4638089088E-05 -4.4638089088E-05 -4.4638089088E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten941 -4.4638088677E-05 -4.4638088677E-05 -4.4638088677E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten951 -4.4638088399E-05 -4.4638088399E-05 -4.4638088399E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten961 -4.4638088288E-05 -4.4638088288E-05 -4.4638088288E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten971 -4.4638088434E-05 -4.4638088434E-05 -4.4638088434E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten981 -4.4638088564E-05 -4.4638088564E-05 -4.4638088564E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten991 -4.4638088789E-05 -4.4638088789E-05 -4.4638088789E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten1001 -4.4638089002E-05 -4.4638089002E-05 -4.4638089002E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten1011 -4.4638089045E-05 -4.4638089045E-05 -4.4638089045E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten1021 -4.4638089262E-05 -4.4638089262E-05 -4.4638089262E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0 0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1 0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1 0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 tnons11 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 tnons12 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 tnons21 0.0000000 0.0000000 0.0000000 0.2502000 0.2502000 0.2502000 0.0000000 0.0004000 0.0000000 0.2502000 0.2498000 0.2502000 0.0004000 0.0000000 0.0000000 0.2498000 0.2502000 0.2502000 0.0000000 0.0000000 0.0004000 0.2502000 0.2502000 0.2498000 0.0004000 0.0000000 0.0000000 0.2498000 0.2502000 0.2502000 0.0000000 0.0004000 0.0000000 0.2502000 0.2498000 0.2502000 0.0000000 0.0000000 0.0000000 0.2502000 0.2502000 0.2502000 0.0000000 0.0000000 0.0004000 0.2502000 0.2502000 0.2498000 0.0004000 0.0000000 0.0000000 0.2498000 0.2502000 0.2502000 0.0000000 0.0004000 0.0000000 0.2502000 0.2498000 0.2502000 0.0000000 0.0000000 0.0004000 0.2502000 0.2502000 0.2498000 0.0000000 0.0000000 0.0000000 0.2502000 0.2502000 0.2502000 0.0000000 0.0000000 0.0004000 0.2502000 0.2502000 0.2498000 0.0000000 0.0004000 0.0000000 0.2502000 0.2498000 0.2502000 0.0004000 0.0000000 0.0000000 0.2498000 0.2502000 0.2502000 0.0000000 0.0000000 0.0000000 0.2502000 0.2502000 0.2502000 0.0000000 0.0000000 0.0004000 0.2502000 0.2502000 0.2498000 0.0000000 0.0004000 0.0000000 0.2502000 0.2498000 0.2502000 0.0000000 0.0000000 0.0000000 0.2502000 0.2502000 0.2502000 0.0004000 0.0000000 0.0000000 0.2498000 0.2502000 0.2502000 0.0000000 0.0000000 0.0000000 0.2502000 0.2502000 0.2502000 0.0000000 0.0004000 0.0000000 0.2502000 0.2498000 0.2502000 0.0000000 0.0000000 0.0004000 0.2502000 0.2502000 0.2498000 0.0004000 0.0000000 0.0000000 0.2498000 0.2502000 0.2502000 tnons22 0.0000000 0.0000000 0.0000000 0.2502000 0.2502000 0.2502000 0.0000000 0.0004000 0.0000000 0.2502000 0.2498000 0.2502000 0.0004000 0.0000000 0.0000000 0.2498000 0.2502000 0.2502000 0.0000000 0.0000000 0.0004000 0.2502000 0.2502000 0.2498000 0.0004000 0.0000000 0.0000000 0.2498000 0.2502000 0.2502000 0.0000000 0.0004000 0.0000000 0.2502000 0.2498000 0.2502000 0.0000000 0.0000000 0.0000000 0.2502000 0.2502000 0.2502000 0.0000000 0.0000000 0.0004000 0.2502000 0.2502000 0.2498000 0.0004000 0.0000000 0.0000000 0.2498000 0.2502000 0.2502000 0.0000000 0.0004000 0.0000000 0.2502000 0.2498000 0.2502000 0.0000000 0.0000000 0.0004000 0.2502000 0.2502000 0.2498000 0.0000000 0.0000000 0.0000000 0.2502000 0.2502000 0.2502000 0.0000000 0.0000000 0.0004000 0.2502000 0.2502000 0.2498000 0.0000000 0.0004000 0.0000000 0.2502000 0.2498000 0.2502000 0.0004000 0.0000000 0.0000000 0.2498000 0.2502000 0.2502000 0.0000000 0.0000000 0.0000000 0.2502000 0.2502000 0.2502000 0.0000000 0.0000000 0.0004000 0.2502000 0.2502000 0.2498000 0.0000000 0.0004000 0.0000000 0.2502000 0.2498000 0.2502000 0.0000000 0.0000000 0.0000000 0.2502000 0.2502000 0.2502000 0.0004000 0.0000000 0.0000000 0.2498000 0.2502000 0.2502000 0.0000000 0.0000000 0.0000000 0.2502000 0.2502000 0.2502000 0.0000000 0.0004000 0.0000000 0.2502000 0.2498000 0.2502000 0.0000000 0.0000000 0.0004000 0.2502000 0.2502000 0.2498000 0.0004000 0.0000000 0.0000000 0.2498000 0.2502000 0.2502000 tnons31 0.0000000 0.0000000 0.0000000 0.2504000 0.2504000 0.2504000 0.0000000 0.0008000 0.0000000 0.2504000 0.2496000 0.2504000 0.0008000 0.0000000 0.0000000 0.2496000 0.2504000 0.2504000 0.0000000 0.0000000 0.0008000 0.2504000 0.2504000 0.2496000 0.0008000 0.0000000 0.0000000 0.2496000 0.2504000 0.2504000 0.0000000 0.0008000 0.0000000 0.2504000 0.2496000 0.2504000 0.0000000 0.0000000 0.0000000 0.2504000 0.2504000 0.2504000 0.0000000 0.0000000 0.0008000 0.2504000 0.2504000 0.2496000 0.0008000 0.0000000 0.0000000 0.2496000 0.2504000 0.2504000 0.0000000 0.0008000 0.0000000 0.2504000 0.2496000 0.2504000 0.0000000 0.0000000 0.0008000 0.2504000 0.2504000 0.2496000 0.0000000 0.0000000 0.0000000 0.2504000 0.2504000 0.2504000 0.0000000 0.0000000 0.0008000 0.2504000 0.2504000 0.2496000 0.0000000 0.0008000 0.0000000 0.2504000 0.2496000 0.2504000 0.0008000 0.0000000 0.0000000 0.2496000 0.2504000 0.2504000 0.0000000 0.0000000 0.0000000 0.2504000 0.2504000 0.2504000 0.0000000 0.0000000 0.0008000 0.2504000 0.2504000 0.2496000 0.0000000 0.0008000 0.0000000 0.2504000 0.2496000 0.2504000 0.0000000 0.0000000 0.0000000 0.2504000 0.2504000 0.2504000 0.0008000 0.0000000 0.0000000 0.2496000 0.2504000 0.2504000 0.0000000 0.0000000 0.0000000 0.2504000 0.2504000 0.2504000 0.0000000 0.0008000 0.0000000 0.2504000 0.2496000 0.2504000 0.0000000 0.0000000 0.0008000 0.2504000 0.2504000 0.2496000 0.0008000 0.0000000 0.0000000 0.2496000 0.2504000 0.2504000 tnons32 0.0000000 0.0000000 0.0000000 0.2504000 0.2504000 0.2504000 0.0000000 0.0008000 0.0000000 0.2504000 0.2496000 0.2504000 0.0008000 0.0000000 0.0000000 0.2496000 0.2504000 0.2504000 0.0000000 0.0000000 0.0008000 0.2504000 0.2504000 0.2496000 0.0008000 0.0000000 0.0000000 0.2496000 0.2504000 0.2504000 0.0000000 0.0008000 0.0000000 0.2504000 0.2496000 0.2504000 0.0000000 0.0000000 0.0000000 0.2504000 0.2504000 0.2504000 0.0000000 0.0000000 0.0008000 0.2504000 0.2504000 0.2496000 0.0008000 0.0000000 0.0000000 0.2496000 0.2504000 0.2504000 0.0000000 0.0008000 0.0000000 0.2504000 0.2496000 0.2504000 0.0000000 0.0000000 0.0008000 0.2504000 0.2504000 0.2496000 0.0000000 0.0000000 0.0000000 0.2504000 0.2504000 0.2504000 0.0000000 0.0000000 0.0008000 0.2504000 0.2504000 0.2496000 0.0000000 0.0008000 0.0000000 0.2504000 0.2496000 0.2504000 0.0008000 0.0000000 0.0000000 0.2496000 0.2504000 0.2504000 0.0000000 0.0000000 0.0000000 0.2504000 0.2504000 0.2504000 0.0000000 0.0000000 0.0008000 0.2504000 0.2504000 0.2496000 0.0000000 0.0008000 0.0000000 0.2504000 0.2496000 0.2504000 0.0000000 0.0000000 0.0000000 0.2504000 0.2504000 0.2504000 0.0008000 0.0000000 0.0000000 0.2496000 0.2504000 0.2504000 0.0000000 0.0000000 0.0000000 0.2504000 0.2504000 0.2504000 0.0000000 0.0008000 0.0000000 0.2504000 0.2496000 0.2504000 0.0000000 0.0000000 0.0008000 0.2504000 0.2504000 0.2496000 0.0008000 0.0000000 0.0000000 0.2496000 0.2504000 0.2504000 tnons41 0.0000000 0.0000000 0.0000000 0.2506000 0.2506000 0.2506000 0.0000000 0.0012000 0.0000000 0.2506000 0.2494000 0.2506000 0.0012000 -0.0000000 0.0000000 0.2494000 0.2506000 0.2506000 0.0000000 -0.0000000 0.0012000 0.2506000 0.2506000 0.2494000 0.0012000 0.0000000 0.0000000 0.2494000 0.2506000 0.2506000 0.0000000 0.0012000 0.0000000 0.2506000 0.2494000 0.2506000 0.0000000 -0.0000000 0.0000000 0.2506000 0.2506000 0.2506000 0.0000000 -0.0000000 0.0012000 0.2506000 0.2506000 0.2494000 0.0012000 0.0000000 0.0000000 0.2494000 0.2506000 0.2506000 0.0000000 0.0012000 0.0000000 0.2506000 0.2494000 0.2506000 0.0000000 -0.0000000 0.0012000 0.2506000 0.2506000 0.2494000 0.0000000 -0.0000000 0.0000000 0.2506000 0.2506000 0.2506000 0.0000000 0.0000000 0.0012000 0.2506000 0.2506000 0.2494000 0.0000000 0.0012000 0.0000000 0.2506000 0.2494000 0.2506000 0.0012000 -0.0000000 0.0000000 0.2494000 0.2506000 0.2506000 0.0000000 -0.0000000 0.0000000 0.2506000 0.2506000 0.2506000 0.0000000 0.0000000 0.0012000 0.2506000 0.2506000 0.2494000 0.0000000 0.0012000 0.0000000 0.2506000 0.2494000 0.2506000 0.0000000 -0.0000000 0.0000000 0.2506000 0.2506000 0.2506000 0.0012000 -0.0000000 0.0000000 0.2494000 0.2506000 0.2506000 0.0000000 0.0000000 0.0000000 0.2506000 0.2506000 0.2506000 0.0000000 0.0012000 0.0000000 0.2506000 0.2494000 0.2506000 0.0000000 -0.0000000 0.0012000 0.2506000 0.2506000 0.2494000 0.0012000 -0.0000000 0.0000000 0.2494000 0.2506000 0.2506000 tnons42 0.0000000 0.0000000 0.0000000 0.2506000 0.2506000 0.2506000 0.0000000 0.0012000 0.0000000 0.2506000 0.2494000 0.2506000 0.0012000 -0.0000000 0.0000000 0.2494000 0.2506000 0.2506000 0.0000000 -0.0000000 0.0012000 0.2506000 0.2506000 0.2494000 0.0012000 0.0000000 0.0000000 0.2494000 0.2506000 0.2506000 0.0000000 0.0012000 0.0000000 0.2506000 0.2494000 0.2506000 0.0000000 -0.0000000 0.0000000 0.2506000 0.2506000 0.2506000 0.0000000 -0.0000000 0.0012000 0.2506000 0.2506000 0.2494000 0.0012000 0.0000000 0.0000000 0.2494000 0.2506000 0.2506000 0.0000000 0.0012000 0.0000000 0.2506000 0.2494000 0.2506000 0.0000000 -0.0000000 0.0012000 0.2506000 0.2506000 0.2494000 0.0000000 -0.0000000 0.0000000 0.2506000 0.2506000 0.2506000 0.0000000 0.0000000 0.0012000 0.2506000 0.2506000 0.2494000 0.0000000 0.0012000 0.0000000 0.2506000 0.2494000 0.2506000 0.0012000 -0.0000000 0.0000000 0.2494000 0.2506000 0.2506000 0.0000000 -0.0000000 0.0000000 0.2506000 0.2506000 0.2506000 0.0000000 0.0000000 0.0012000 0.2506000 0.2506000 0.2494000 0.0000000 0.0012000 0.0000000 0.2506000 0.2494000 0.2506000 0.0000000 -0.0000000 0.0000000 0.2506000 0.2506000 0.2506000 0.0012000 -0.0000000 0.0000000 0.2494000 0.2506000 0.2506000 0.0000000 0.0000000 0.0000000 0.2506000 0.2506000 0.2506000 0.0000000 0.0012000 0.0000000 0.2506000 0.2494000 0.2506000 0.0000000 -0.0000000 0.0012000 0.2506000 0.2506000 0.2494000 0.0012000 -0.0000000 0.0000000 0.2494000 0.2506000 0.2506000 tnons51 0.0000000 0.0000000 0.0000000 0.2508000 0.2508000 0.2508000 0.0000000 0.0016000 0.0000000 0.2508000 0.2492000 0.2508000 0.0016000 0.0000000 0.0000000 0.2492000 0.2508000 0.2508000 0.0000000 0.0000000 0.0016000 0.2508000 0.2508000 0.2492000 0.0016000 0.0000000 0.0000000 0.2492000 0.2508000 0.2508000 0.0000000 0.0016000 0.0000000 0.2508000 0.2492000 0.2508000 0.0000000 0.0000000 0.0000000 0.2508000 0.2508000 0.2508000 0.0000000 0.0000000 0.0016000 0.2508000 0.2508000 0.2492000 0.0016000 0.0000000 0.0000000 0.2492000 0.2508000 0.2508000 0.0000000 0.0016000 0.0000000 0.2508000 0.2492000 0.2508000 0.0000000 0.0000000 0.0016000 0.2508000 0.2508000 0.2492000 0.0000000 0.0000000 0.0000000 0.2508000 0.2508000 0.2508000 0.0000000 0.0000000 0.0016000 0.2508000 0.2508000 0.2492000 0.0000000 0.0016000 0.0000000 0.2508000 0.2492000 0.2508000 0.0016000 0.0000000 0.0000000 0.2492000 0.2508000 0.2508000 0.0000000 0.0000000 0.0000000 0.2508000 0.2508000 0.2508000 0.0000000 0.0000000 0.0016000 0.2508000 0.2508000 0.2492000 0.0000000 0.0016000 0.0000000 0.2508000 0.2492000 0.2508000 0.0000000 0.0000000 0.0000000 0.2508000 0.2508000 0.2508000 0.0016000 0.0000000 0.0000000 0.2492000 0.2508000 0.2508000 0.0000000 0.0000000 0.0000000 0.2508000 0.2508000 0.2508000 0.0000000 0.0016000 0.0000000 0.2508000 0.2492000 0.2508000 0.0000000 0.0000000 0.0016000 0.2508000 0.2508000 0.2492000 0.0016000 0.0000000 0.0000000 0.2492000 0.2508000 0.2508000 tnons52 0.0000000 0.0000000 0.0000000 0.2508000 0.2508000 0.2508000 0.0000000 0.0016000 0.0000000 0.2508000 0.2492000 0.2508000 0.0016000 0.0000000 0.0000000 0.2492000 0.2508000 0.2508000 0.0000000 0.0000000 0.0016000 0.2508000 0.2508000 0.2492000 0.0016000 0.0000000 0.0000000 0.2492000 0.2508000 0.2508000 0.0000000 0.0016000 0.0000000 0.2508000 0.2492000 0.2508000 0.0000000 0.0000000 0.0000000 0.2508000 0.2508000 0.2508000 0.0000000 0.0000000 0.0016000 0.2508000 0.2508000 0.2492000 0.0016000 0.0000000 0.0000000 0.2492000 0.2508000 0.2508000 0.0000000 0.0016000 0.0000000 0.2508000 0.2492000 0.2508000 0.0000000 0.0000000 0.0016000 0.2508000 0.2508000 0.2492000 0.0000000 0.0000000 0.0000000 0.2508000 0.2508000 0.2508000 0.0000000 0.0000000 0.0016000 0.2508000 0.2508000 0.2492000 0.0000000 0.0016000 0.0000000 0.2508000 0.2492000 0.2508000 0.0016000 0.0000000 0.0000000 0.2492000 0.2508000 0.2508000 0.0000000 0.0000000 0.0000000 0.2508000 0.2508000 0.2508000 0.0000000 0.0000000 0.0016000 0.2508000 0.2508000 0.2492000 0.0000000 0.0016000 0.0000000 0.2508000 0.2492000 0.2508000 0.0000000 0.0000000 0.0000000 0.2508000 0.2508000 0.2508000 0.0016000 0.0000000 0.0000000 0.2492000 0.2508000 0.2508000 0.0000000 0.0000000 0.0000000 0.2508000 0.2508000 0.2508000 0.0000000 0.0016000 0.0000000 0.2508000 0.2492000 0.2508000 0.0000000 0.0000000 0.0016000 0.2508000 0.2508000 0.2492000 0.0016000 0.0000000 0.0000000 0.2492000 0.2508000 0.2508000 tnons61 0.0000000 0.0000000 0.0000000 0.2510000 0.2510000 0.2510000 0.0000000 0.0020000 0.0000000 0.2510000 0.2490000 0.2510000 0.0020000 0.0000000 0.0000000 0.2490000 0.2510000 0.2510000 0.0000000 0.0000000 0.0020000 0.2510000 0.2510000 0.2490000 0.0020000 0.0000000 0.0000000 0.2490000 0.2510000 0.2510000 0.0000000 0.0020000 0.0000000 0.2510000 0.2490000 0.2510000 0.0000000 0.0000000 0.0000000 0.2510000 0.2510000 0.2510000 0.0000000 0.0000000 0.0020000 0.2510000 0.2510000 0.2490000 0.0020000 0.0000000 0.0000000 0.2490000 0.2510000 0.2510000 0.0000000 0.0020000 0.0000000 0.2510000 0.2490000 0.2510000 0.0000000 0.0000000 0.0020000 0.2510000 0.2510000 0.2490000 0.0000000 0.0000000 0.0000000 0.2510000 0.2510000 0.2510000 0.0000000 0.0000000 0.0020000 0.2510000 0.2510000 0.2490000 0.0000000 0.0020000 0.0000000 0.2510000 0.2490000 0.2510000 0.0020000 0.0000000 0.0000000 0.2490000 0.2510000 0.2510000 0.0000000 0.0000000 0.0000000 0.2510000 0.2510000 0.2510000 0.0000000 0.0000000 0.0020000 0.2510000 0.2510000 0.2490000 0.0000000 0.0020000 0.0000000 0.2510000 0.2490000 0.2510000 0.0000000 0.0000000 0.0000000 0.2510000 0.2510000 0.2510000 0.0020000 0.0000000 0.0000000 0.2490000 0.2510000 0.2510000 0.0000000 0.0000000 0.0000000 0.2510000 0.2510000 0.2510000 0.0000000 0.0020000 0.0000000 0.2510000 0.2490000 0.2510000 0.0000000 0.0000000 0.0020000 0.2510000 0.2510000 0.2490000 0.0020000 0.0000000 0.0000000 0.2490000 0.2510000 0.2510000 tnons62 0.0000000 0.0000000 0.0000000 0.2510000 0.2510000 0.2510000 0.0000000 0.0020000 0.0000000 0.2510000 0.2490000 0.2510000 0.0020000 0.0000000 0.0000000 0.2490000 0.2510000 0.2510000 0.0000000 0.0000000 0.0020000 0.2510000 0.2510000 0.2490000 0.0020000 0.0000000 0.0000000 0.2490000 0.2510000 0.2510000 0.0000000 0.0020000 0.0000000 0.2510000 0.2490000 0.2510000 0.0000000 0.0000000 0.0000000 0.2510000 0.2510000 0.2510000 0.0000000 0.0000000 0.0020000 0.2510000 0.2510000 0.2490000 0.0020000 0.0000000 0.0000000 0.2490000 0.2510000 0.2510000 0.0000000 0.0020000 0.0000000 0.2510000 0.2490000 0.2510000 0.0000000 0.0000000 0.0020000 0.2510000 0.2510000 0.2490000 0.0000000 0.0000000 0.0000000 0.2510000 0.2510000 0.2510000 0.0000000 0.0000000 0.0020000 0.2510000 0.2510000 0.2490000 0.0000000 0.0020000 0.0000000 0.2510000 0.2490000 0.2510000 0.0020000 0.0000000 0.0000000 0.2490000 0.2510000 0.2510000 0.0000000 0.0000000 0.0000000 0.2510000 0.2510000 0.2510000 0.0000000 0.0000000 0.0020000 0.2510000 0.2510000 0.2490000 0.0000000 0.0020000 0.0000000 0.2510000 0.2490000 0.2510000 0.0000000 0.0000000 0.0000000 0.2510000 0.2510000 0.2510000 0.0020000 0.0000000 0.0000000 0.2490000 0.2510000 0.2510000 0.0000000 0.0000000 0.0000000 0.2510000 0.2510000 0.2510000 0.0000000 0.0020000 0.0000000 0.2510000 0.2490000 0.2510000 0.0000000 0.0000000 0.0020000 0.2510000 0.2510000 0.2490000 0.0020000 0.0000000 0.0000000 0.2490000 0.2510000 0.2510000 tnons71 0.0000000 0.0000000 0.0000000 0.2512000 0.2512000 0.2512000 0.0000000 0.0024000 0.0000000 0.2512000 0.2488000 0.2512000 0.0024000 -0.0000000 0.0000000 0.2488000 0.2512000 0.2512000 0.0000000 -0.0000000 0.0024000 0.2512000 0.2512000 0.2488000 0.0024000 0.0000000 0.0000000 0.2488000 0.2512000 0.2512000 0.0000000 0.0024000 0.0000000 0.2512000 0.2488000 0.2512000 0.0000000 -0.0000000 0.0000000 0.2512000 0.2512000 0.2512000 0.0000000 -0.0000000 0.0024000 0.2512000 0.2512000 0.2488000 0.0024000 0.0000000 0.0000000 0.2488000 0.2512000 0.2512000 0.0000000 0.0024000 0.0000000 0.2512000 0.2488000 0.2512000 0.0000000 -0.0000000 0.0024000 0.2512000 0.2512000 0.2488000 0.0000000 -0.0000000 0.0000000 0.2512000 0.2512000 0.2512000 0.0000000 0.0000000 0.0024000 0.2512000 0.2512000 0.2488000 0.0000000 0.0024000 0.0000000 0.2512000 0.2488000 0.2512000 0.0024000 -0.0000000 0.0000000 0.2488000 0.2512000 0.2512000 0.0000000 -0.0000000 0.0000000 0.2512000 0.2512000 0.2512000 0.0000000 0.0000000 0.0024000 0.2512000 0.2512000 0.2488000 0.0000000 0.0024000 0.0000000 0.2512000 0.2488000 0.2512000 0.0000000 -0.0000000 0.0000000 0.2512000 0.2512000 0.2512000 0.0024000 -0.0000000 0.0000000 0.2488000 0.2512000 0.2512000 0.0000000 0.0000000 0.0000000 0.2512000 0.2512000 0.2512000 0.0000000 0.0024000 0.0000000 0.2512000 0.2488000 0.2512000 0.0000000 -0.0000000 0.0024000 0.2512000 0.2512000 0.2488000 0.0024000 -0.0000000 0.0000000 0.2488000 0.2512000 0.2512000 tnons72 0.0000000 0.0000000 0.0000000 0.2512000 0.2512000 0.2512000 0.0000000 0.0024000 0.0000000 0.2512000 0.2488000 0.2512000 0.0024000 -0.0000000 0.0000000 0.2488000 0.2512000 0.2512000 0.0000000 -0.0000000 0.0024000 0.2512000 0.2512000 0.2488000 0.0024000 0.0000000 0.0000000 0.2488000 0.2512000 0.2512000 0.0000000 0.0024000 0.0000000 0.2512000 0.2488000 0.2512000 0.0000000 -0.0000000 0.0000000 0.2512000 0.2512000 0.2512000 0.0000000 -0.0000000 0.0024000 0.2512000 0.2512000 0.2488000 0.0024000 0.0000000 0.0000000 0.2488000 0.2512000 0.2512000 0.0000000 0.0024000 0.0000000 0.2512000 0.2488000 0.2512000 0.0000000 -0.0000000 0.0024000 0.2512000 0.2512000 0.2488000 0.0000000 -0.0000000 0.0000000 0.2512000 0.2512000 0.2512000 0.0000000 0.0000000 0.0024000 0.2512000 0.2512000 0.2488000 0.0000000 0.0024000 0.0000000 0.2512000 0.2488000 0.2512000 0.0024000 -0.0000000 0.0000000 0.2488000 0.2512000 0.2512000 0.0000000 -0.0000000 0.0000000 0.2512000 0.2512000 0.2512000 0.0000000 0.0000000 0.0024000 0.2512000 0.2512000 0.2488000 0.0000000 0.0024000 0.0000000 0.2512000 0.2488000 0.2512000 0.0000000 -0.0000000 0.0000000 0.2512000 0.2512000 0.2512000 0.0024000 -0.0000000 0.0000000 0.2488000 0.2512000 0.2512000 0.0000000 0.0000000 0.0000000 0.2512000 0.2512000 0.2512000 0.0000000 0.0024000 0.0000000 0.2512000 0.2488000 0.2512000 0.0000000 -0.0000000 0.0024000 0.2512000 0.2512000 0.2488000 0.0024000 -0.0000000 0.0000000 0.2488000 0.2512000 0.2512000 tnons81 0.0000000 0.0000000 0.0000000 0.2514000 0.2514000 0.2514000 0.0000000 0.0028000 0.0000000 0.2514000 0.2486000 0.2514000 0.0028000 -0.0000000 0.0000000 0.2486000 0.2514000 0.2514000 0.0000000 -0.0000000 0.0028000 0.2514000 0.2514000 0.2486000 0.0028000 0.0000000 0.0000000 0.2486000 0.2514000 0.2514000 0.0000000 0.0028000 0.0000000 0.2514000 0.2486000 0.2514000 0.0000000 -0.0000000 0.0000000 0.2514000 0.2514000 0.2514000 0.0000000 -0.0000000 0.0028000 0.2514000 0.2514000 0.2486000 0.0028000 0.0000000 0.0000000 0.2486000 0.2514000 0.2514000 0.0000000 0.0028000 0.0000000 0.2514000 0.2486000 0.2514000 0.0000000 -0.0000000 0.0028000 0.2514000 0.2514000 0.2486000 0.0000000 -0.0000000 0.0000000 0.2514000 0.2514000 0.2514000 0.0000000 0.0000000 0.0028000 0.2514000 0.2514000 0.2486000 0.0000000 0.0028000 0.0000000 0.2514000 0.2486000 0.2514000 0.0028000 -0.0000000 0.0000000 0.2486000 0.2514000 0.2514000 0.0000000 -0.0000000 0.0000000 0.2514000 0.2514000 0.2514000 0.0000000 0.0000000 0.0028000 0.2514000 0.2514000 0.2486000 0.0000000 0.0028000 0.0000000 0.2514000 0.2486000 0.2514000 0.0000000 -0.0000000 0.0000000 0.2514000 0.2514000 0.2514000 0.0028000 -0.0000000 0.0000000 0.2486000 0.2514000 0.2514000 0.0000000 0.0000000 0.0000000 0.2514000 0.2514000 0.2514000 0.0000000 0.0028000 0.0000000 0.2514000 0.2486000 0.2514000 0.0000000 -0.0000000 0.0028000 0.2514000 0.2514000 0.2486000 0.0028000 -0.0000000 0.0000000 0.2486000 0.2514000 0.2514000 tnons82 0.0000000 0.0000000 0.0000000 0.2514000 0.2514000 0.2514000 0.0000000 0.0028000 0.0000000 0.2514000 0.2486000 0.2514000 0.0028000 -0.0000000 0.0000000 0.2486000 0.2514000 0.2514000 0.0000000 -0.0000000 0.0028000 0.2514000 0.2514000 0.2486000 0.0028000 0.0000000 0.0000000 0.2486000 0.2514000 0.2514000 0.0000000 0.0028000 0.0000000 0.2514000 0.2486000 0.2514000 0.0000000 -0.0000000 0.0000000 0.2514000 0.2514000 0.2514000 0.0000000 -0.0000000 0.0028000 0.2514000 0.2514000 0.2486000 0.0028000 0.0000000 0.0000000 0.2486000 0.2514000 0.2514000 0.0000000 0.0028000 0.0000000 0.2514000 0.2486000 0.2514000 0.0000000 -0.0000000 0.0028000 0.2514000 0.2514000 0.2486000 0.0000000 -0.0000000 0.0000000 0.2514000 0.2514000 0.2514000 0.0000000 0.0000000 0.0028000 0.2514000 0.2514000 0.2486000 0.0000000 0.0028000 0.0000000 0.2514000 0.2486000 0.2514000 0.0028000 -0.0000000 0.0000000 0.2486000 0.2514000 0.2514000 0.0000000 -0.0000000 0.0000000 0.2514000 0.2514000 0.2514000 0.0000000 0.0000000 0.0028000 0.2514000 0.2514000 0.2486000 0.0000000 0.0028000 0.0000000 0.2514000 0.2486000 0.2514000 0.0000000 -0.0000000 0.0000000 0.2514000 0.2514000 0.2514000 0.0028000 -0.0000000 0.0000000 0.2486000 0.2514000 0.2514000 0.0000000 0.0000000 0.0000000 0.2514000 0.2514000 0.2514000 0.0000000 0.0028000 0.0000000 0.2514000 0.2486000 0.2514000 0.0000000 -0.0000000 0.0028000 0.2514000 0.2514000 0.2486000 0.0028000 -0.0000000 0.0000000 0.2486000 0.2514000 0.2514000 tnons91 0.0000000 0.0000000 0.0000000 0.2516000 0.2516000 0.2516000 0.0000000 0.0032000 0.0000000 0.2516000 0.2484000 0.2516000 0.0032000 0.0000000 0.0000000 0.2484000 0.2516000 0.2516000 0.0000000 0.0000000 0.0032000 0.2516000 0.2516000 0.2484000 0.0032000 0.0000000 0.0000000 0.2484000 0.2516000 0.2516000 0.0000000 0.0032000 0.0000000 0.2516000 0.2484000 0.2516000 0.0000000 0.0000000 0.0000000 0.2516000 0.2516000 0.2516000 0.0000000 0.0000000 0.0032000 0.2516000 0.2516000 0.2484000 0.0032000 0.0000000 0.0000000 0.2484000 0.2516000 0.2516000 0.0000000 0.0032000 0.0000000 0.2516000 0.2484000 0.2516000 0.0000000 0.0000000 0.0032000 0.2516000 0.2516000 0.2484000 0.0000000 0.0000000 0.0000000 0.2516000 0.2516000 0.2516000 0.0000000 0.0000000 0.0032000 0.2516000 0.2516000 0.2484000 0.0000000 0.0032000 0.0000000 0.2516000 0.2484000 0.2516000 0.0032000 0.0000000 0.0000000 0.2484000 0.2516000 0.2516000 0.0000000 0.0000000 0.0000000 0.2516000 0.2516000 0.2516000 0.0000000 0.0000000 0.0032000 0.2516000 0.2516000 0.2484000 0.0000000 0.0032000 0.0000000 0.2516000 0.2484000 0.2516000 0.0000000 0.0000000 0.0000000 0.2516000 0.2516000 0.2516000 0.0032000 0.0000000 0.0000000 0.2484000 0.2516000 0.2516000 0.0000000 0.0000000 0.0000000 0.2516000 0.2516000 0.2516000 0.0000000 0.0032000 0.0000000 0.2516000 0.2484000 0.2516000 0.0000000 0.0000000 0.0032000 0.2516000 0.2516000 0.2484000 0.0032000 0.0000000 0.0000000 0.2484000 0.2516000 0.2516000 tnons92 0.0000000 0.0000000 0.0000000 0.2516000 0.2516000 0.2516000 0.0000000 0.0032000 0.0000000 0.2516000 0.2484000 0.2516000 0.0032000 0.0000000 0.0000000 0.2484000 0.2516000 0.2516000 0.0000000 0.0000000 0.0032000 0.2516000 0.2516000 0.2484000 0.0032000 0.0000000 0.0000000 0.2484000 0.2516000 0.2516000 0.0000000 0.0032000 0.0000000 0.2516000 0.2484000 0.2516000 0.0000000 0.0000000 0.0000000 0.2516000 0.2516000 0.2516000 0.0000000 0.0000000 0.0032000 0.2516000 0.2516000 0.2484000 0.0032000 0.0000000 0.0000000 0.2484000 0.2516000 0.2516000 0.0000000 0.0032000 0.0000000 0.2516000 0.2484000 0.2516000 0.0000000 0.0000000 0.0032000 0.2516000 0.2516000 0.2484000 0.0000000 0.0000000 0.0000000 0.2516000 0.2516000 0.2516000 0.0000000 0.0000000 0.0032000 0.2516000 0.2516000 0.2484000 0.0000000 0.0032000 0.0000000 0.2516000 0.2484000 0.2516000 0.0032000 0.0000000 0.0000000 0.2484000 0.2516000 0.2516000 0.0000000 0.0000000 0.0000000 0.2516000 0.2516000 0.2516000 0.0000000 0.0000000 0.0032000 0.2516000 0.2516000 0.2484000 0.0000000 0.0032000 0.0000000 0.2516000 0.2484000 0.2516000 0.0000000 0.0000000 0.0000000 0.2516000 0.2516000 0.2516000 0.0032000 0.0000000 0.0000000 0.2484000 0.2516000 0.2516000 0.0000000 0.0000000 0.0000000 0.2516000 0.2516000 0.2516000 0.0000000 0.0032000 0.0000000 0.2516000 0.2484000 0.2516000 0.0000000 0.0000000 0.0032000 0.2516000 0.2516000 0.2484000 0.0032000 0.0000000 0.0000000 0.2484000 0.2516000 0.2516000 tnons101 0.0000000 0.0000000 0.0000000 0.2518000 0.2518000 0.2518000 0.0000000 0.0036000 0.0000000 0.2518000 0.2482000 0.2518000 0.0036000 0.0000000 0.0000000 0.2482000 0.2518000 0.2518000 0.0000000 0.0000000 0.0036000 0.2518000 0.2518000 0.2482000 0.0036000 0.0000000 0.0000000 0.2482000 0.2518000 0.2518000 0.0000000 0.0036000 0.0000000 0.2518000 0.2482000 0.2518000 0.0000000 0.0000000 0.0000000 0.2518000 0.2518000 0.2518000 0.0000000 0.0000000 0.0036000 0.2518000 0.2518000 0.2482000 0.0036000 0.0000000 0.0000000 0.2482000 0.2518000 0.2518000 0.0000000 0.0036000 0.0000000 0.2518000 0.2482000 0.2518000 0.0000000 0.0000000 0.0036000 0.2518000 0.2518000 0.2482000 0.0000000 0.0000000 0.0000000 0.2518000 0.2518000 0.2518000 0.0000000 0.0000000 0.0036000 0.2518000 0.2518000 0.2482000 0.0000000 0.0036000 0.0000000 0.2518000 0.2482000 0.2518000 0.0036000 0.0000000 0.0000000 0.2482000 0.2518000 0.2518000 0.0000000 0.0000000 0.0000000 0.2518000 0.2518000 0.2518000 0.0000000 0.0000000 0.0036000 0.2518000 0.2518000 0.2482000 0.0000000 0.0036000 0.0000000 0.2518000 0.2482000 0.2518000 0.0000000 0.0000000 0.0000000 0.2518000 0.2518000 0.2518000 0.0036000 0.0000000 0.0000000 0.2482000 0.2518000 0.2518000 0.0000000 0.0000000 0.0000000 0.2518000 0.2518000 0.2518000 0.0000000 0.0036000 0.0000000 0.2518000 0.2482000 0.2518000 0.0000000 0.0000000 0.0036000 0.2518000 0.2518000 0.2482000 0.0036000 0.0000000 0.0000000 0.2482000 0.2518000 0.2518000 tnons102 0.0000000 0.0000000 0.0000000 0.2518000 0.2518000 0.2518000 0.0000000 0.0036000 0.0000000 0.2518000 0.2482000 0.2518000 0.0036000 0.0000000 0.0000000 0.2482000 0.2518000 0.2518000 0.0000000 0.0000000 0.0036000 0.2518000 0.2518000 0.2482000 0.0036000 0.0000000 0.0000000 0.2482000 0.2518000 0.2518000 0.0000000 0.0036000 0.0000000 0.2518000 0.2482000 0.2518000 0.0000000 0.0000000 0.0000000 0.2518000 0.2518000 0.2518000 0.0000000 0.0000000 0.0036000 0.2518000 0.2518000 0.2482000 0.0036000 0.0000000 0.0000000 0.2482000 0.2518000 0.2518000 0.0000000 0.0036000 0.0000000 0.2518000 0.2482000 0.2518000 0.0000000 0.0000000 0.0036000 0.2518000 0.2518000 0.2482000 0.0000000 0.0000000 0.0000000 0.2518000 0.2518000 0.2518000 0.0000000 0.0000000 0.0036000 0.2518000 0.2518000 0.2482000 0.0000000 0.0036000 0.0000000 0.2518000 0.2482000 0.2518000 0.0036000 0.0000000 0.0000000 0.2482000 0.2518000 0.2518000 0.0000000 0.0000000 0.0000000 0.2518000 0.2518000 0.2518000 0.0000000 0.0000000 0.0036000 0.2518000 0.2518000 0.2482000 0.0000000 0.0036000 0.0000000 0.2518000 0.2482000 0.2518000 0.0000000 0.0000000 0.0000000 0.2518000 0.2518000 0.2518000 0.0036000 0.0000000 0.0000000 0.2482000 0.2518000 0.2518000 0.0000000 0.0000000 0.0000000 0.2518000 0.2518000 0.2518000 0.0000000 0.0036000 0.0000000 0.2518000 0.2482000 0.2518000 0.0000000 0.0000000 0.0036000 0.2518000 0.2518000 0.2482000 0.0036000 0.0000000 0.0000000 0.2482000 0.2518000 0.2518000 tnons111 0.0000000 0.0000000 0.0000000 0.2520000 0.2520000 0.2520000 0.0000000 0.0040000 0.0000000 0.2520000 0.2480000 0.2520000 0.0040000 0.0000000 0.0000000 0.2480000 0.2520000 0.2520000 0.0000000 0.0000000 0.0040000 0.2520000 0.2520000 0.2480000 0.0040000 0.0000000 0.0000000 0.2480000 0.2520000 0.2520000 0.0000000 0.0040000 0.0000000 0.2520000 0.2480000 0.2520000 0.0000000 0.0000000 0.0000000 0.2520000 0.2520000 0.2520000 0.0000000 0.0000000 0.0040000 0.2520000 0.2520000 0.2480000 0.0040000 0.0000000 0.0000000 0.2480000 0.2520000 0.2520000 0.0000000 0.0040000 0.0000000 0.2520000 0.2480000 0.2520000 0.0000000 0.0000000 0.0040000 0.2520000 0.2520000 0.2480000 0.0000000 0.0000000 0.0000000 0.2520000 0.2520000 0.2520000 0.0000000 0.0000000 0.0040000 0.2520000 0.2520000 0.2480000 0.0000000 0.0040000 0.0000000 0.2520000 0.2480000 0.2520000 0.0040000 0.0000000 0.0000000 0.2480000 0.2520000 0.2520000 0.0000000 0.0000000 0.0000000 0.2520000 0.2520000 0.2520000 0.0000000 0.0000000 0.0040000 0.2520000 0.2520000 0.2480000 0.0000000 0.0040000 0.0000000 0.2520000 0.2480000 0.2520000 0.0000000 0.0000000 0.0000000 0.2520000 0.2520000 0.2520000 0.0040000 0.0000000 0.0000000 0.2480000 0.2520000 0.2520000 0.0000000 0.0000000 0.0000000 0.2520000 0.2520000 0.2520000 0.0000000 0.0040000 0.0000000 0.2520000 0.2480000 0.2520000 0.0000000 0.0000000 0.0040000 0.2520000 0.2520000 0.2480000 0.0040000 0.0000000 0.0000000 0.2480000 0.2520000 0.2520000 tnons112 0.0000000 0.0000000 0.0000000 0.2520000 0.2520000 0.2520000 0.0000000 0.0040000 0.0000000 0.2520000 0.2480000 0.2520000 0.0040000 0.0000000 0.0000000 0.2480000 0.2520000 0.2520000 0.0000000 0.0000000 0.0040000 0.2520000 0.2520000 0.2480000 0.0040000 0.0000000 0.0000000 0.2480000 0.2520000 0.2520000 0.0000000 0.0040000 0.0000000 0.2520000 0.2480000 0.2520000 0.0000000 0.0000000 0.0000000 0.2520000 0.2520000 0.2520000 0.0000000 0.0000000 0.0040000 0.2520000 0.2520000 0.2480000 0.0040000 0.0000000 0.0000000 0.2480000 0.2520000 0.2520000 0.0000000 0.0040000 0.0000000 0.2520000 0.2480000 0.2520000 0.0000000 0.0000000 0.0040000 0.2520000 0.2520000 0.2480000 0.0000000 0.0000000 0.0000000 0.2520000 0.2520000 0.2520000 0.0000000 0.0000000 0.0040000 0.2520000 0.2520000 0.2480000 0.0000000 0.0040000 0.0000000 0.2520000 0.2480000 0.2520000 0.0040000 0.0000000 0.0000000 0.2480000 0.2520000 0.2520000 0.0000000 0.0000000 0.0000000 0.2520000 0.2520000 0.2520000 0.0000000 0.0000000 0.0040000 0.2520000 0.2520000 0.2480000 0.0000000 0.0040000 0.0000000 0.2520000 0.2480000 0.2520000 0.0000000 0.0000000 0.0000000 0.2520000 0.2520000 0.2520000 0.0040000 0.0000000 0.0000000 0.2480000 0.2520000 0.2520000 0.0000000 0.0000000 0.0000000 0.2520000 0.2520000 0.2520000 0.0000000 0.0040000 0.0000000 0.2520000 0.2480000 0.2520000 0.0000000 0.0000000 0.0040000 0.2520000 0.2520000 0.2480000 0.0040000 0.0000000 0.0000000 0.2480000 0.2520000 0.2520000 tnons121 0.0000000 0.0000000 0.0000000 0.2522000 0.2522000 0.2522000 0.0000000 0.0044000 0.0000000 0.2522000 0.2478000 0.2522000 0.0044000 0.0000000 0.0000000 0.2478000 0.2522000 0.2522000 0.0000000 0.0000000 0.0044000 0.2522000 0.2522000 0.2478000 0.0044000 0.0000000 0.0000000 0.2478000 0.2522000 0.2522000 0.0000000 0.0044000 0.0000000 0.2522000 0.2478000 0.2522000 0.0000000 0.0000000 0.0000000 0.2522000 0.2522000 0.2522000 0.0000000 0.0000000 0.0044000 0.2522000 0.2522000 0.2478000 0.0044000 0.0000000 0.0000000 0.2478000 0.2522000 0.2522000 0.0000000 0.0044000 0.0000000 0.2522000 0.2478000 0.2522000 0.0000000 0.0000000 0.0044000 0.2522000 0.2522000 0.2478000 0.0000000 0.0000000 0.0000000 0.2522000 0.2522000 0.2522000 0.0000000 0.0000000 0.0044000 0.2522000 0.2522000 0.2478000 0.0000000 0.0044000 0.0000000 0.2522000 0.2478000 0.2522000 0.0044000 0.0000000 0.0000000 0.2478000 0.2522000 0.2522000 0.0000000 0.0000000 0.0000000 0.2522000 0.2522000 0.2522000 0.0000000 0.0000000 0.0044000 0.2522000 0.2522000 0.2478000 0.0000000 0.0044000 0.0000000 0.2522000 0.2478000 0.2522000 0.0000000 0.0000000 0.0000000 0.2522000 0.2522000 0.2522000 0.0044000 0.0000000 0.0000000 0.2478000 0.2522000 0.2522000 0.0000000 0.0000000 0.0000000 0.2522000 0.2522000 0.2522000 0.0000000 0.0044000 0.0000000 0.2522000 0.2478000 0.2522000 0.0000000 0.0000000 0.0044000 0.2522000 0.2522000 0.2478000 0.0044000 0.0000000 0.0000000 0.2478000 0.2522000 0.2522000 tnons122 0.0000000 0.0000000 0.0000000 0.2522000 0.2522000 0.2522000 0.0000000 0.0044000 0.0000000 0.2522000 0.2478000 0.2522000 0.0044000 0.0000000 0.0000000 0.2478000 0.2522000 0.2522000 0.0000000 0.0000000 0.0044000 0.2522000 0.2522000 0.2478000 0.0044000 0.0000000 0.0000000 0.2478000 0.2522000 0.2522000 0.0000000 0.0044000 0.0000000 0.2522000 0.2478000 0.2522000 0.0000000 0.0000000 0.0000000 0.2522000 0.2522000 0.2522000 0.0000000 0.0000000 0.0044000 0.2522000 0.2522000 0.2478000 0.0044000 0.0000000 0.0000000 0.2478000 0.2522000 0.2522000 0.0000000 0.0044000 0.0000000 0.2522000 0.2478000 0.2522000 0.0000000 0.0000000 0.0044000 0.2522000 0.2522000 0.2478000 0.0000000 0.0000000 0.0000000 0.2522000 0.2522000 0.2522000 0.0000000 0.0000000 0.0044000 0.2522000 0.2522000 0.2478000 0.0000000 0.0044000 0.0000000 0.2522000 0.2478000 0.2522000 0.0044000 0.0000000 0.0000000 0.2478000 0.2522000 0.2522000 0.0000000 0.0000000 0.0000000 0.2522000 0.2522000 0.2522000 0.0000000 0.0000000 0.0044000 0.2522000 0.2522000 0.2478000 0.0000000 0.0044000 0.0000000 0.2522000 0.2478000 0.2522000 0.0000000 0.0000000 0.0000000 0.2522000 0.2522000 0.2522000 0.0044000 0.0000000 0.0000000 0.2478000 0.2522000 0.2522000 0.0000000 0.0000000 0.0000000 0.2522000 0.2522000 0.2522000 0.0000000 0.0044000 0.0000000 0.2522000 0.2478000 0.2522000 0.0000000 0.0000000 0.0044000 0.2522000 0.2522000 0.2478000 0.0044000 0.0000000 0.0000000 0.2478000 0.2522000 0.2522000 tnons131 0.0000000 0.0000000 0.0000000 0.2524000 0.2524000 0.2524000 0.0000000 0.0048000 0.0000000 0.2524000 0.2476000 0.2524000 0.0048000 -0.0000000 0.0000000 0.2476000 0.2524000 0.2524000 0.0000000 -0.0000000 0.0048000 0.2524000 0.2524000 0.2476000 0.0048000 0.0000000 0.0000000 0.2476000 0.2524000 0.2524000 0.0000000 0.0048000 0.0000000 0.2524000 0.2476000 0.2524000 0.0000000 -0.0000000 0.0000000 0.2524000 0.2524000 0.2524000 0.0000000 -0.0000000 0.0048000 0.2524000 0.2524000 0.2476000 0.0048000 0.0000000 0.0000000 0.2476000 0.2524000 0.2524000 0.0000000 0.0048000 0.0000000 0.2524000 0.2476000 0.2524000 0.0000000 -0.0000000 0.0048000 0.2524000 0.2524000 0.2476000 0.0000000 -0.0000000 0.0000000 0.2524000 0.2524000 0.2524000 0.0000000 0.0000000 0.0048000 0.2524000 0.2524000 0.2476000 0.0000000 0.0048000 0.0000000 0.2524000 0.2476000 0.2524000 0.0048000 -0.0000000 0.0000000 0.2476000 0.2524000 0.2524000 0.0000000 -0.0000000 0.0000000 0.2524000 0.2524000 0.2524000 0.0000000 0.0000000 0.0048000 0.2524000 0.2524000 0.2476000 0.0000000 0.0048000 0.0000000 0.2524000 0.2476000 0.2524000 0.0000000 -0.0000000 0.0000000 0.2524000 0.2524000 0.2524000 0.0048000 -0.0000000 0.0000000 0.2476000 0.2524000 0.2524000 0.0000000 0.0000000 0.0000000 0.2524000 0.2524000 0.2524000 0.0000000 0.0048000 0.0000000 0.2524000 0.2476000 0.2524000 0.0000000 -0.0000000 0.0048000 0.2524000 0.2524000 0.2476000 0.0048000 -0.0000000 0.0000000 0.2476000 0.2524000 0.2524000 tnons132 0.0000000 0.0000000 0.0000000 0.2524000 0.2524000 0.2524000 0.0000000 0.0048000 0.0000000 0.2524000 0.2476000 0.2524000 0.0048000 -0.0000000 0.0000000 0.2476000 0.2524000 0.2524000 0.0000000 -0.0000000 0.0048000 0.2524000 0.2524000 0.2476000 0.0048000 0.0000000 0.0000000 0.2476000 0.2524000 0.2524000 0.0000000 0.0048000 0.0000000 0.2524000 0.2476000 0.2524000 0.0000000 -0.0000000 0.0000000 0.2524000 0.2524000 0.2524000 0.0000000 -0.0000000 0.0048000 0.2524000 0.2524000 0.2476000 0.0048000 0.0000000 0.0000000 0.2476000 0.2524000 0.2524000 0.0000000 0.0048000 0.0000000 0.2524000 0.2476000 0.2524000 0.0000000 -0.0000000 0.0048000 0.2524000 0.2524000 0.2476000 0.0000000 -0.0000000 0.0000000 0.2524000 0.2524000 0.2524000 0.0000000 0.0000000 0.0048000 0.2524000 0.2524000 0.2476000 0.0000000 0.0048000 0.0000000 0.2524000 0.2476000 0.2524000 0.0048000 -0.0000000 0.0000000 0.2476000 0.2524000 0.2524000 0.0000000 -0.0000000 0.0000000 0.2524000 0.2524000 0.2524000 0.0000000 0.0000000 0.0048000 0.2524000 0.2524000 0.2476000 0.0000000 0.0048000 0.0000000 0.2524000 0.2476000 0.2524000 0.0000000 -0.0000000 0.0000000 0.2524000 0.2524000 0.2524000 0.0048000 -0.0000000 0.0000000 0.2476000 0.2524000 0.2524000 0.0000000 0.0000000 0.0000000 0.2524000 0.2524000 0.2524000 0.0000000 0.0048000 0.0000000 0.2524000 0.2476000 0.2524000 0.0000000 -0.0000000 0.0048000 0.2524000 0.2524000 0.2476000 0.0048000 -0.0000000 0.0000000 0.2476000 0.2524000 0.2524000 tnons141 0.0000000 0.0000000 0.0000000 0.2526000 0.2526000 0.2526000 0.0000000 0.0052000 0.0000000 0.2526000 0.2474000 0.2526000 0.0052000 -0.0000000 0.0000000 0.2474000 0.2526000 0.2526000 0.0000000 -0.0000000 0.0052000 0.2526000 0.2526000 0.2474000 0.0052000 0.0000000 0.0000000 0.2474000 0.2526000 0.2526000 0.0000000 0.0052000 0.0000000 0.2526000 0.2474000 0.2526000 0.0000000 -0.0000000 0.0000000 0.2526000 0.2526000 0.2526000 0.0000000 -0.0000000 0.0052000 0.2526000 0.2526000 0.2474000 0.0052000 0.0000000 0.0000000 0.2474000 0.2526000 0.2526000 0.0000000 0.0052000 0.0000000 0.2526000 0.2474000 0.2526000 0.0000000 -0.0000000 0.0052000 0.2526000 0.2526000 0.2474000 0.0000000 -0.0000000 0.0000000 0.2526000 0.2526000 0.2526000 0.0000000 0.0000000 0.0052000 0.2526000 0.2526000 0.2474000 0.0000000 0.0052000 0.0000000 0.2526000 0.2474000 0.2526000 0.0052000 -0.0000000 0.0000000 0.2474000 0.2526000 0.2526000 0.0000000 -0.0000000 0.0000000 0.2526000 0.2526000 0.2526000 0.0000000 0.0000000 0.0052000 0.2526000 0.2526000 0.2474000 0.0000000 0.0052000 0.0000000 0.2526000 0.2474000 0.2526000 0.0000000 -0.0000000 0.0000000 0.2526000 0.2526000 0.2526000 0.0052000 -0.0000000 0.0000000 0.2474000 0.2526000 0.2526000 0.0000000 0.0000000 0.0000000 0.2526000 0.2526000 0.2526000 0.0000000 0.0052000 0.0000000 0.2526000 0.2474000 0.2526000 0.0000000 -0.0000000 0.0052000 0.2526000 0.2526000 0.2474000 0.0052000 -0.0000000 0.0000000 0.2474000 0.2526000 0.2526000 tnons142 0.0000000 0.0000000 0.0000000 0.2526000 0.2526000 0.2526000 0.0000000 0.0052000 0.0000000 0.2526000 0.2474000 0.2526000 0.0052000 -0.0000000 0.0000000 0.2474000 0.2526000 0.2526000 0.0000000 -0.0000000 0.0052000 0.2526000 0.2526000 0.2474000 0.0052000 0.0000000 0.0000000 0.2474000 0.2526000 0.2526000 0.0000000 0.0052000 0.0000000 0.2526000 0.2474000 0.2526000 0.0000000 -0.0000000 0.0000000 0.2526000 0.2526000 0.2526000 0.0000000 -0.0000000 0.0052000 0.2526000 0.2526000 0.2474000 0.0052000 0.0000000 0.0000000 0.2474000 0.2526000 0.2526000 0.0000000 0.0052000 0.0000000 0.2526000 0.2474000 0.2526000 0.0000000 -0.0000000 0.0052000 0.2526000 0.2526000 0.2474000 0.0000000 -0.0000000 0.0000000 0.2526000 0.2526000 0.2526000 0.0000000 0.0000000 0.0052000 0.2526000 0.2526000 0.2474000 0.0000000 0.0052000 0.0000000 0.2526000 0.2474000 0.2526000 0.0052000 -0.0000000 0.0000000 0.2474000 0.2526000 0.2526000 0.0000000 -0.0000000 0.0000000 0.2526000 0.2526000 0.2526000 0.0000000 0.0000000 0.0052000 0.2526000 0.2526000 0.2474000 0.0000000 0.0052000 0.0000000 0.2526000 0.2474000 0.2526000 0.0000000 -0.0000000 0.0000000 0.2526000 0.2526000 0.2526000 0.0052000 -0.0000000 0.0000000 0.2474000 0.2526000 0.2526000 0.0000000 0.0000000 0.0000000 0.2526000 0.2526000 0.2526000 0.0000000 0.0052000 0.0000000 0.2526000 0.2474000 0.2526000 0.0000000 -0.0000000 0.0052000 0.2526000 0.2526000 0.2474000 0.0052000 -0.0000000 0.0000000 0.2474000 0.2526000 0.2526000 tnons151 0.0000000 0.0000000 0.0000000 0.2528000 0.2528000 0.2528000 0.0000000 0.0056000 0.0000000 0.2528000 0.2472000 0.2528000 0.0056000 -0.0000000 0.0000000 0.2472000 0.2528000 0.2528000 0.0000000 -0.0000000 0.0056000 0.2528000 0.2528000 0.2472000 0.0056000 0.0000000 0.0000000 0.2472000 0.2528000 0.2528000 0.0000000 0.0056000 0.0000000 0.2528000 0.2472000 0.2528000 0.0000000 -0.0000000 0.0000000 0.2528000 0.2528000 0.2528000 0.0000000 -0.0000000 0.0056000 0.2528000 0.2528000 0.2472000 0.0056000 0.0000000 0.0000000 0.2472000 0.2528000 0.2528000 0.0000000 0.0056000 0.0000000 0.2528000 0.2472000 0.2528000 0.0000000 -0.0000000 0.0056000 0.2528000 0.2528000 0.2472000 0.0000000 -0.0000000 0.0000000 0.2528000 0.2528000 0.2528000 0.0000000 0.0000000 0.0056000 0.2528000 0.2528000 0.2472000 0.0000000 0.0056000 0.0000000 0.2528000 0.2472000 0.2528000 0.0056000 -0.0000000 0.0000000 0.2472000 0.2528000 0.2528000 0.0000000 -0.0000000 0.0000000 0.2528000 0.2528000 0.2528000 0.0000000 0.0000000 0.0056000 0.2528000 0.2528000 0.2472000 0.0000000 0.0056000 0.0000000 0.2528000 0.2472000 0.2528000 0.0000000 -0.0000000 0.0000000 0.2528000 0.2528000 0.2528000 0.0056000 -0.0000000 0.0000000 0.2472000 0.2528000 0.2528000 0.0000000 0.0000000 0.0000000 0.2528000 0.2528000 0.2528000 0.0000000 0.0056000 0.0000000 0.2528000 0.2472000 0.2528000 0.0000000 -0.0000000 0.0056000 0.2528000 0.2528000 0.2472000 0.0056000 -0.0000000 0.0000000 0.2472000 0.2528000 0.2528000 tnons152 0.0000000 0.0000000 0.0000000 0.2528000 0.2528000 0.2528000 0.0000000 0.0056000 0.0000000 0.2528000 0.2472000 0.2528000 0.0056000 -0.0000000 0.0000000 0.2472000 0.2528000 0.2528000 0.0000000 -0.0000000 0.0056000 0.2528000 0.2528000 0.2472000 0.0056000 0.0000000 0.0000000 0.2472000 0.2528000 0.2528000 0.0000000 0.0056000 0.0000000 0.2528000 0.2472000 0.2528000 0.0000000 -0.0000000 0.0000000 0.2528000 0.2528000 0.2528000 0.0000000 -0.0000000 0.0056000 0.2528000 0.2528000 0.2472000 0.0056000 0.0000000 0.0000000 0.2472000 0.2528000 0.2528000 0.0000000 0.0056000 0.0000000 0.2528000 0.2472000 0.2528000 0.0000000 -0.0000000 0.0056000 0.2528000 0.2528000 0.2472000 0.0000000 -0.0000000 0.0000000 0.2528000 0.2528000 0.2528000 0.0000000 0.0000000 0.0056000 0.2528000 0.2528000 0.2472000 0.0000000 0.0056000 0.0000000 0.2528000 0.2472000 0.2528000 0.0056000 -0.0000000 0.0000000 0.2472000 0.2528000 0.2528000 0.0000000 -0.0000000 0.0000000 0.2528000 0.2528000 0.2528000 0.0000000 0.0000000 0.0056000 0.2528000 0.2528000 0.2472000 0.0000000 0.0056000 0.0000000 0.2528000 0.2472000 0.2528000 0.0000000 -0.0000000 0.0000000 0.2528000 0.2528000 0.2528000 0.0056000 -0.0000000 0.0000000 0.2472000 0.2528000 0.2528000 0.0000000 0.0000000 0.0000000 0.2528000 0.2528000 0.2528000 0.0000000 0.0056000 0.0000000 0.2528000 0.2472000 0.2528000 0.0000000 -0.0000000 0.0056000 0.2528000 0.2528000 0.2472000 0.0056000 -0.0000000 0.0000000 0.2472000 0.2528000 0.2528000 tnons161 0.0000000 0.0000000 0.0000000 0.2530000 0.2530000 0.2530000 0.0000000 0.0060000 0.0000000 0.2530000 0.2470000 0.2530000 0.0060000 -0.0000000 0.0000000 0.2470000 0.2530000 0.2530000 0.0000000 -0.0000000 0.0060000 0.2530000 0.2530000 0.2470000 0.0060000 0.0000000 0.0000000 0.2470000 0.2530000 0.2530000 0.0000000 0.0060000 0.0000000 0.2530000 0.2470000 0.2530000 0.0000000 -0.0000000 0.0000000 0.2530000 0.2530000 0.2530000 0.0000000 -0.0000000 0.0060000 0.2530000 0.2530000 0.2470000 0.0060000 0.0000000 0.0000000 0.2470000 0.2530000 0.2530000 0.0000000 0.0060000 0.0000000 0.2530000 0.2470000 0.2530000 0.0000000 -0.0000000 0.0060000 0.2530000 0.2530000 0.2470000 0.0000000 -0.0000000 0.0000000 0.2530000 0.2530000 0.2530000 0.0000000 0.0000000 0.0060000 0.2530000 0.2530000 0.2470000 0.0000000 0.0060000 0.0000000 0.2530000 0.2470000 0.2530000 0.0060000 -0.0000000 0.0000000 0.2470000 0.2530000 0.2530000 0.0000000 -0.0000000 0.0000000 0.2530000 0.2530000 0.2530000 0.0000000 0.0000000 0.0060000 0.2530000 0.2530000 0.2470000 0.0000000 0.0060000 0.0000000 0.2530000 0.2470000 0.2530000 0.0000000 -0.0000000 0.0000000 0.2530000 0.2530000 0.2530000 0.0060000 -0.0000000 0.0000000 0.2470000 0.2530000 0.2530000 0.0000000 0.0000000 0.0000000 0.2530000 0.2530000 0.2530000 0.0000000 0.0060000 0.0000000 0.2530000 0.2470000 0.2530000 0.0000000 -0.0000000 0.0060000 0.2530000 0.2530000 0.2470000 0.0060000 -0.0000000 0.0000000 0.2470000 0.2530000 0.2530000 tnons162 0.0000000 0.0000000 0.0000000 0.2530000 0.2530000 0.2530000 0.0000000 0.0060000 0.0000000 0.2530000 0.2470000 0.2530000 0.0060000 -0.0000000 0.0000000 0.2470000 0.2530000 0.2530000 0.0000000 -0.0000000 0.0060000 0.2530000 0.2530000 0.2470000 0.0060000 0.0000000 0.0000000 0.2470000 0.2530000 0.2530000 0.0000000 0.0060000 0.0000000 0.2530000 0.2470000 0.2530000 0.0000000 -0.0000000 0.0000000 0.2530000 0.2530000 0.2530000 0.0000000 -0.0000000 0.0060000 0.2530000 0.2530000 0.2470000 0.0060000 0.0000000 0.0000000 0.2470000 0.2530000 0.2530000 0.0000000 0.0060000 0.0000000 0.2530000 0.2470000 0.2530000 0.0000000 -0.0000000 0.0060000 0.2530000 0.2530000 0.2470000 0.0000000 -0.0000000 0.0000000 0.2530000 0.2530000 0.2530000 0.0000000 0.0000000 0.0060000 0.2530000 0.2530000 0.2470000 0.0000000 0.0060000 0.0000000 0.2530000 0.2470000 0.2530000 0.0060000 -0.0000000 0.0000000 0.2470000 0.2530000 0.2530000 0.0000000 -0.0000000 0.0000000 0.2530000 0.2530000 0.2530000 0.0000000 0.0000000 0.0060000 0.2530000 0.2530000 0.2470000 0.0000000 0.0060000 0.0000000 0.2530000 0.2470000 0.2530000 0.0000000 -0.0000000 0.0000000 0.2530000 0.2530000 0.2530000 0.0060000 -0.0000000 0.0000000 0.2470000 0.2530000 0.2530000 0.0000000 0.0000000 0.0000000 0.2530000 0.2530000 0.2530000 0.0000000 0.0060000 0.0000000 0.2530000 0.2470000 0.2530000 0.0000000 -0.0000000 0.0060000 0.2530000 0.2530000 0.2470000 0.0060000 -0.0000000 0.0000000 0.2470000 0.2530000 0.2530000 tnons171 0.0000000 0.0000000 0.0000000 0.2532000 0.2532000 0.2532000 0.0000000 0.0064000 0.0000000 0.2532000 0.2468000 0.2532000 0.0064000 0.0000000 0.0000000 0.2468000 0.2532000 0.2532000 0.0000000 0.0000000 0.0064000 0.2532000 0.2532000 0.2468000 0.0064000 0.0000000 0.0000000 0.2468000 0.2532000 0.2532000 0.0000000 0.0064000 0.0000000 0.2532000 0.2468000 0.2532000 0.0000000 0.0000000 0.0000000 0.2532000 0.2532000 0.2532000 0.0000000 0.0000000 0.0064000 0.2532000 0.2532000 0.2468000 0.0064000 0.0000000 0.0000000 0.2468000 0.2532000 0.2532000 0.0000000 0.0064000 0.0000000 0.2532000 0.2468000 0.2532000 0.0000000 0.0000000 0.0064000 0.2532000 0.2532000 0.2468000 0.0000000 0.0000000 0.0000000 0.2532000 0.2532000 0.2532000 0.0000000 0.0000000 0.0064000 0.2532000 0.2532000 0.2468000 0.0000000 0.0064000 0.0000000 0.2532000 0.2468000 0.2532000 0.0064000 0.0000000 0.0000000 0.2468000 0.2532000 0.2532000 0.0000000 0.0000000 0.0000000 0.2532000 0.2532000 0.2532000 0.0000000 0.0000000 0.0064000 0.2532000 0.2532000 0.2468000 0.0000000 0.0064000 0.0000000 0.2532000 0.2468000 0.2532000 0.0000000 0.0000000 0.0000000 0.2532000 0.2532000 0.2532000 0.0064000 0.0000000 0.0000000 0.2468000 0.2532000 0.2532000 0.0000000 0.0000000 0.0000000 0.2532000 0.2532000 0.2532000 0.0000000 0.0064000 0.0000000 0.2532000 0.2468000 0.2532000 0.0000000 0.0000000 0.0064000 0.2532000 0.2532000 0.2468000 0.0064000 0.0000000 0.0000000 0.2468000 0.2532000 0.2532000 tnons172 0.0000000 0.0000000 0.0000000 0.2532000 0.2532000 0.2532000 0.0000000 0.0064000 0.0000000 0.2532000 0.2468000 0.2532000 0.0064000 0.0000000 0.0000000 0.2468000 0.2532000 0.2532000 0.0000000 0.0000000 0.0064000 0.2532000 0.2532000 0.2468000 0.0064000 0.0000000 0.0000000 0.2468000 0.2532000 0.2532000 0.0000000 0.0064000 0.0000000 0.2532000 0.2468000 0.2532000 0.0000000 0.0000000 0.0000000 0.2532000 0.2532000 0.2532000 0.0000000 0.0000000 0.0064000 0.2532000 0.2532000 0.2468000 0.0064000 0.0000000 0.0000000 0.2468000 0.2532000 0.2532000 0.0000000 0.0064000 0.0000000 0.2532000 0.2468000 0.2532000 0.0000000 0.0000000 0.0064000 0.2532000 0.2532000 0.2468000 0.0000000 0.0000000 0.0000000 0.2532000 0.2532000 0.2532000 0.0000000 0.0000000 0.0064000 0.2532000 0.2532000 0.2468000 0.0000000 0.0064000 0.0000000 0.2532000 0.2468000 0.2532000 0.0064000 0.0000000 0.0000000 0.2468000 0.2532000 0.2532000 0.0000000 0.0000000 0.0000000 0.2532000 0.2532000 0.2532000 0.0000000 0.0000000 0.0064000 0.2532000 0.2532000 0.2468000 0.0000000 0.0064000 0.0000000 0.2532000 0.2468000 0.2532000 0.0000000 0.0000000 0.0000000 0.2532000 0.2532000 0.2532000 0.0064000 0.0000000 0.0000000 0.2468000 0.2532000 0.2532000 0.0000000 0.0000000 0.0000000 0.2532000 0.2532000 0.2532000 0.0000000 0.0064000 0.0000000 0.2532000 0.2468000 0.2532000 0.0000000 0.0000000 0.0064000 0.2532000 0.2532000 0.2468000 0.0064000 0.0000000 0.0000000 0.2468000 0.2532000 0.2532000 tnons181 0.0000000 0.0000000 0.0000000 0.2534000 0.2534000 0.2534000 0.0000000 0.0068000 0.0000000 0.2534000 0.2466000 0.2534000 0.0068000 0.0000000 0.0000000 0.2466000 0.2534000 0.2534000 0.0000000 0.0000000 0.0068000 0.2534000 0.2534000 0.2466000 0.0068000 0.0000000 0.0000000 0.2466000 0.2534000 0.2534000 0.0000000 0.0068000 0.0000000 0.2534000 0.2466000 0.2534000 0.0000000 0.0000000 0.0000000 0.2534000 0.2534000 0.2534000 0.0000000 0.0000000 0.0068000 0.2534000 0.2534000 0.2466000 0.0068000 0.0000000 0.0000000 0.2466000 0.2534000 0.2534000 0.0000000 0.0068000 0.0000000 0.2534000 0.2466000 0.2534000 0.0000000 0.0000000 0.0068000 0.2534000 0.2534000 0.2466000 0.0000000 0.0000000 0.0000000 0.2534000 0.2534000 0.2534000 0.0000000 0.0000000 0.0068000 0.2534000 0.2534000 0.2466000 0.0000000 0.0068000 0.0000000 0.2534000 0.2466000 0.2534000 0.0068000 0.0000000 0.0000000 0.2466000 0.2534000 0.2534000 0.0000000 0.0000000 0.0000000 0.2534000 0.2534000 0.2534000 0.0000000 0.0000000 0.0068000 0.2534000 0.2534000 0.2466000 0.0000000 0.0068000 0.0000000 0.2534000 0.2466000 0.2534000 0.0000000 0.0000000 0.0000000 0.2534000 0.2534000 0.2534000 0.0068000 0.0000000 0.0000000 0.2466000 0.2534000 0.2534000 0.0000000 0.0000000 0.0000000 0.2534000 0.2534000 0.2534000 0.0000000 0.0068000 0.0000000 0.2534000 0.2466000 0.2534000 0.0000000 0.0000000 0.0068000 0.2534000 0.2534000 0.2466000 0.0068000 0.0000000 0.0000000 0.2466000 0.2534000 0.2534000 tnons182 0.0000000 0.0000000 0.0000000 0.2534000 0.2534000 0.2534000 0.0000000 0.0068000 0.0000000 0.2534000 0.2466000 0.2534000 0.0068000 0.0000000 0.0000000 0.2466000 0.2534000 0.2534000 0.0000000 0.0000000 0.0068000 0.2534000 0.2534000 0.2466000 0.0068000 0.0000000 0.0000000 0.2466000 0.2534000 0.2534000 0.0000000 0.0068000 0.0000000 0.2534000 0.2466000 0.2534000 0.0000000 0.0000000 0.0000000 0.2534000 0.2534000 0.2534000 0.0000000 0.0000000 0.0068000 0.2534000 0.2534000 0.2466000 0.0068000 0.0000000 0.0000000 0.2466000 0.2534000 0.2534000 0.0000000 0.0068000 0.0000000 0.2534000 0.2466000 0.2534000 0.0000000 0.0000000 0.0068000 0.2534000 0.2534000 0.2466000 0.0000000 0.0000000 0.0000000 0.2534000 0.2534000 0.2534000 0.0000000 0.0000000 0.0068000 0.2534000 0.2534000 0.2466000 0.0000000 0.0068000 0.0000000 0.2534000 0.2466000 0.2534000 0.0068000 0.0000000 0.0000000 0.2466000 0.2534000 0.2534000 0.0000000 0.0000000 0.0000000 0.2534000 0.2534000 0.2534000 0.0000000 0.0000000 0.0068000 0.2534000 0.2534000 0.2466000 0.0000000 0.0068000 0.0000000 0.2534000 0.2466000 0.2534000 0.0000000 0.0000000 0.0000000 0.2534000 0.2534000 0.2534000 0.0068000 0.0000000 0.0000000 0.2466000 0.2534000 0.2534000 0.0000000 0.0000000 0.0000000 0.2534000 0.2534000 0.2534000 0.0000000 0.0068000 0.0000000 0.2534000 0.2466000 0.2534000 0.0000000 0.0000000 0.0068000 0.2534000 0.2534000 0.2466000 0.0068000 0.0000000 0.0000000 0.2466000 0.2534000 0.2534000 tnons191 0.0000000 0.0000000 0.0000000 0.2536000 0.2536000 0.2536000 0.0000000 0.0072000 0.0000000 0.2536000 0.2464000 0.2536000 0.0072000 0.0000000 0.0000000 0.2464000 0.2536000 0.2536000 0.0000000 0.0000000 0.0072000 0.2536000 0.2536000 0.2464000 0.0072000 0.0000000 0.0000000 0.2464000 0.2536000 0.2536000 0.0000000 0.0072000 0.0000000 0.2536000 0.2464000 0.2536000 0.0000000 0.0000000 0.0000000 0.2536000 0.2536000 0.2536000 0.0000000 0.0000000 0.0072000 0.2536000 0.2536000 0.2464000 0.0072000 0.0000000 0.0000000 0.2464000 0.2536000 0.2536000 0.0000000 0.0072000 0.0000000 0.2536000 0.2464000 0.2536000 0.0000000 0.0000000 0.0072000 0.2536000 0.2536000 0.2464000 0.0000000 0.0000000 0.0000000 0.2536000 0.2536000 0.2536000 0.0000000 0.0000000 0.0072000 0.2536000 0.2536000 0.2464000 0.0000000 0.0072000 0.0000000 0.2536000 0.2464000 0.2536000 0.0072000 0.0000000 0.0000000 0.2464000 0.2536000 0.2536000 0.0000000 0.0000000 0.0000000 0.2536000 0.2536000 0.2536000 0.0000000 0.0000000 0.0072000 0.2536000 0.2536000 0.2464000 0.0000000 0.0072000 0.0000000 0.2536000 0.2464000 0.2536000 0.0000000 0.0000000 0.0000000 0.2536000 0.2536000 0.2536000 0.0072000 0.0000000 0.0000000 0.2464000 0.2536000 0.2536000 0.0000000 0.0000000 0.0000000 0.2536000 0.2536000 0.2536000 0.0000000 0.0072000 0.0000000 0.2536000 0.2464000 0.2536000 0.0000000 0.0000000 0.0072000 0.2536000 0.2536000 0.2464000 0.0072000 0.0000000 0.0000000 0.2464000 0.2536000 0.2536000 tnons192 0.0000000 0.0000000 0.0000000 0.2536000 0.2536000 0.2536000 0.0000000 0.0072000 0.0000000 0.2536000 0.2464000 0.2536000 0.0072000 0.0000000 0.0000000 0.2464000 0.2536000 0.2536000 0.0000000 0.0000000 0.0072000 0.2536000 0.2536000 0.2464000 0.0072000 0.0000000 0.0000000 0.2464000 0.2536000 0.2536000 0.0000000 0.0072000 0.0000000 0.2536000 0.2464000 0.2536000 0.0000000 0.0000000 0.0000000 0.2536000 0.2536000 0.2536000 0.0000000 0.0000000 0.0072000 0.2536000 0.2536000 0.2464000 0.0072000 0.0000000 0.0000000 0.2464000 0.2536000 0.2536000 0.0000000 0.0072000 0.0000000 0.2536000 0.2464000 0.2536000 0.0000000 0.0000000 0.0072000 0.2536000 0.2536000 0.2464000 0.0000000 0.0000000 0.0000000 0.2536000 0.2536000 0.2536000 0.0000000 0.0000000 0.0072000 0.2536000 0.2536000 0.2464000 0.0000000 0.0072000 0.0000000 0.2536000 0.2464000 0.2536000 0.0072000 0.0000000 0.0000000 0.2464000 0.2536000 0.2536000 0.0000000 0.0000000 0.0000000 0.2536000 0.2536000 0.2536000 0.0000000 0.0000000 0.0072000 0.2536000 0.2536000 0.2464000 0.0000000 0.0072000 0.0000000 0.2536000 0.2464000 0.2536000 0.0000000 0.0000000 0.0000000 0.2536000 0.2536000 0.2536000 0.0072000 0.0000000 0.0000000 0.2464000 0.2536000 0.2536000 0.0000000 0.0000000 0.0000000 0.2536000 0.2536000 0.2536000 0.0000000 0.0072000 0.0000000 0.2536000 0.2464000 0.2536000 0.0000000 0.0000000 0.0072000 0.2536000 0.2536000 0.2464000 0.0072000 0.0000000 0.0000000 0.2464000 0.2536000 0.2536000 tnons201 0.0000000 0.0000000 0.0000000 0.2538000 0.2538000 0.2538000 0.0000000 0.0076000 0.0000000 0.2538000 0.2462000 0.2538000 0.0076000 0.0000000 0.0000000 0.2462000 0.2538000 0.2538000 0.0000000 0.0000000 0.0076000 0.2538000 0.2538000 0.2462000 0.0076000 0.0000000 0.0000000 0.2462000 0.2538000 0.2538000 0.0000000 0.0076000 0.0000000 0.2538000 0.2462000 0.2538000 0.0000000 0.0000000 0.0000000 0.2538000 0.2538000 0.2538000 0.0000000 0.0000000 0.0076000 0.2538000 0.2538000 0.2462000 0.0076000 0.0000000 0.0000000 0.2462000 0.2538000 0.2538000 0.0000000 0.0076000 0.0000000 0.2538000 0.2462000 0.2538000 0.0000000 0.0000000 0.0076000 0.2538000 0.2538000 0.2462000 0.0000000 0.0000000 0.0000000 0.2538000 0.2538000 0.2538000 0.0000000 0.0000000 0.0076000 0.2538000 0.2538000 0.2462000 0.0000000 0.0076000 0.0000000 0.2538000 0.2462000 0.2538000 0.0076000 0.0000000 0.0000000 0.2462000 0.2538000 0.2538000 0.0000000 0.0000000 0.0000000 0.2538000 0.2538000 0.2538000 0.0000000 0.0000000 0.0076000 0.2538000 0.2538000 0.2462000 0.0000000 0.0076000 0.0000000 0.2538000 0.2462000 0.2538000 0.0000000 0.0000000 0.0000000 0.2538000 0.2538000 0.2538000 0.0076000 0.0000000 0.0000000 0.2462000 0.2538000 0.2538000 0.0000000 0.0000000 0.0000000 0.2538000 0.2538000 0.2538000 0.0000000 0.0076000 0.0000000 0.2538000 0.2462000 0.2538000 0.0000000 0.0000000 0.0076000 0.2538000 0.2538000 0.2462000 0.0076000 0.0000000 0.0000000 0.2462000 0.2538000 0.2538000 tnons202 0.0000000 0.0000000 0.0000000 0.2538000 0.2538000 0.2538000 0.0000000 0.0076000 0.0000000 0.2538000 0.2462000 0.2538000 0.0076000 0.0000000 0.0000000 0.2462000 0.2538000 0.2538000 0.0000000 0.0000000 0.0076000 0.2538000 0.2538000 0.2462000 0.0076000 0.0000000 0.0000000 0.2462000 0.2538000 0.2538000 0.0000000 0.0076000 0.0000000 0.2538000 0.2462000 0.2538000 0.0000000 0.0000000 0.0000000 0.2538000 0.2538000 0.2538000 0.0000000 0.0000000 0.0076000 0.2538000 0.2538000 0.2462000 0.0076000 0.0000000 0.0000000 0.2462000 0.2538000 0.2538000 0.0000000 0.0076000 0.0000000 0.2538000 0.2462000 0.2538000 0.0000000 0.0000000 0.0076000 0.2538000 0.2538000 0.2462000 0.0000000 0.0000000 0.0000000 0.2538000 0.2538000 0.2538000 0.0000000 0.0000000 0.0076000 0.2538000 0.2538000 0.2462000 0.0000000 0.0076000 0.0000000 0.2538000 0.2462000 0.2538000 0.0076000 0.0000000 0.0000000 0.2462000 0.2538000 0.2538000 0.0000000 0.0000000 0.0000000 0.2538000 0.2538000 0.2538000 0.0000000 0.0000000 0.0076000 0.2538000 0.2538000 0.2462000 0.0000000 0.0076000 0.0000000 0.2538000 0.2462000 0.2538000 0.0000000 0.0000000 0.0000000 0.2538000 0.2538000 0.2538000 0.0076000 0.0000000 0.0000000 0.2462000 0.2538000 0.2538000 0.0000000 0.0000000 0.0000000 0.2538000 0.2538000 0.2538000 0.0000000 0.0076000 0.0000000 0.2538000 0.2462000 0.2538000 0.0000000 0.0000000 0.0076000 0.2538000 0.2538000 0.2462000 0.0076000 0.0000000 0.0000000 0.2462000 0.2538000 0.2538000 tnons211 0.0000000 0.0000000 0.0000000 0.2540000 0.2540000 0.2540000 0.0000000 0.0080000 0.0000000 0.2540000 0.2460000 0.2540000 0.0080000 0.0000000 0.0000000 0.2460000 0.2540000 0.2540000 0.0000000 0.0000000 0.0080000 0.2540000 0.2540000 0.2460000 0.0080000 0.0000000 0.0000000 0.2460000 0.2540000 0.2540000 0.0000000 0.0080000 0.0000000 0.2540000 0.2460000 0.2540000 0.0000000 0.0000000 0.0000000 0.2540000 0.2540000 0.2540000 0.0000000 0.0000000 0.0080000 0.2540000 0.2540000 0.2460000 0.0080000 0.0000000 0.0000000 0.2460000 0.2540000 0.2540000 0.0000000 0.0080000 0.0000000 0.2540000 0.2460000 0.2540000 0.0000000 0.0000000 0.0080000 0.2540000 0.2540000 0.2460000 0.0000000 0.0000000 0.0000000 0.2540000 0.2540000 0.2540000 0.0000000 0.0000000 0.0080000 0.2540000 0.2540000 0.2460000 0.0000000 0.0080000 0.0000000 0.2540000 0.2460000 0.2540000 0.0080000 0.0000000 0.0000000 0.2460000 0.2540000 0.2540000 0.0000000 0.0000000 0.0000000 0.2540000 0.2540000 0.2540000 0.0000000 0.0000000 0.0080000 0.2540000 0.2540000 0.2460000 0.0000000 0.0080000 0.0000000 0.2540000 0.2460000 0.2540000 0.0000000 0.0000000 0.0000000 0.2540000 0.2540000 0.2540000 0.0080000 0.0000000 0.0000000 0.2460000 0.2540000 0.2540000 0.0000000 0.0000000 0.0000000 0.2540000 0.2540000 0.2540000 0.0000000 0.0080000 0.0000000 0.2540000 0.2460000 0.2540000 0.0000000 0.0000000 0.0080000 0.2540000 0.2540000 0.2460000 0.0080000 0.0000000 0.0000000 0.2460000 0.2540000 0.2540000 tnons212 0.0000000 0.0000000 0.0000000 0.2540000 0.2540000 0.2540000 0.0000000 0.0080000 0.0000000 0.2540000 0.2460000 0.2540000 0.0080000 0.0000000 0.0000000 0.2460000 0.2540000 0.2540000 0.0000000 0.0000000 0.0080000 0.2540000 0.2540000 0.2460000 0.0080000 0.0000000 0.0000000 0.2460000 0.2540000 0.2540000 0.0000000 0.0080000 0.0000000 0.2540000 0.2460000 0.2540000 0.0000000 0.0000000 0.0000000 0.2540000 0.2540000 0.2540000 0.0000000 0.0000000 0.0080000 0.2540000 0.2540000 0.2460000 0.0080000 0.0000000 0.0000000 0.2460000 0.2540000 0.2540000 0.0000000 0.0080000 0.0000000 0.2540000 0.2460000 0.2540000 0.0000000 0.0000000 0.0080000 0.2540000 0.2540000 0.2460000 0.0000000 0.0000000 0.0000000 0.2540000 0.2540000 0.2540000 0.0000000 0.0000000 0.0080000 0.2540000 0.2540000 0.2460000 0.0000000 0.0080000 0.0000000 0.2540000 0.2460000 0.2540000 0.0080000 0.0000000 0.0000000 0.2460000 0.2540000 0.2540000 0.0000000 0.0000000 0.0000000 0.2540000 0.2540000 0.2540000 0.0000000 0.0000000 0.0080000 0.2540000 0.2540000 0.2460000 0.0000000 0.0080000 0.0000000 0.2540000 0.2460000 0.2540000 0.0000000 0.0000000 0.0000000 0.2540000 0.2540000 0.2540000 0.0080000 0.0000000 0.0000000 0.2460000 0.2540000 0.2540000 0.0000000 0.0000000 0.0000000 0.2540000 0.2540000 0.2540000 0.0000000 0.0080000 0.0000000 0.2540000 0.2460000 0.2540000 0.0000000 0.0000000 0.0080000 0.2540000 0.2540000 0.2460000 0.0080000 0.0000000 0.0000000 0.2460000 0.2540000 0.2540000 tnons221 0.0000000 0.0000000 0.0000000 0.2542000 0.2542000 0.2542000 0.0000000 0.0084000 0.0000000 0.2542000 0.2458000 0.2542000 0.0084000 0.0000000 0.0000000 0.2458000 0.2542000 0.2542000 0.0000000 0.0000000 0.0084000 0.2542000 0.2542000 0.2458000 0.0084000 0.0000000 0.0000000 0.2458000 0.2542000 0.2542000 0.0000000 0.0084000 0.0000000 0.2542000 0.2458000 0.2542000 0.0000000 0.0000000 0.0000000 0.2542000 0.2542000 0.2542000 0.0000000 0.0000000 0.0084000 0.2542000 0.2542000 0.2458000 0.0084000 0.0000000 0.0000000 0.2458000 0.2542000 0.2542000 0.0000000 0.0084000 0.0000000 0.2542000 0.2458000 0.2542000 0.0000000 0.0000000 0.0084000 0.2542000 0.2542000 0.2458000 0.0000000 0.0000000 0.0000000 0.2542000 0.2542000 0.2542000 0.0000000 0.0000000 0.0084000 0.2542000 0.2542000 0.2458000 0.0000000 0.0084000 0.0000000 0.2542000 0.2458000 0.2542000 0.0084000 0.0000000 0.0000000 0.2458000 0.2542000 0.2542000 0.0000000 0.0000000 0.0000000 0.2542000 0.2542000 0.2542000 0.0000000 0.0000000 0.0084000 0.2542000 0.2542000 0.2458000 0.0000000 0.0084000 0.0000000 0.2542000 0.2458000 0.2542000 0.0000000 0.0000000 0.0000000 0.2542000 0.2542000 0.2542000 0.0084000 0.0000000 0.0000000 0.2458000 0.2542000 0.2542000 0.0000000 0.0000000 0.0000000 0.2542000 0.2542000 0.2542000 0.0000000 0.0084000 0.0000000 0.2542000 0.2458000 0.2542000 0.0000000 0.0000000 0.0084000 0.2542000 0.2542000 0.2458000 0.0084000 0.0000000 0.0000000 0.2458000 0.2542000 0.2542000 tnons222 0.0000000 0.0000000 0.0000000 0.2542000 0.2542000 0.2542000 0.0000000 0.0084000 0.0000000 0.2542000 0.2458000 0.2542000 0.0084000 0.0000000 0.0000000 0.2458000 0.2542000 0.2542000 0.0000000 0.0000000 0.0084000 0.2542000 0.2542000 0.2458000 0.0084000 0.0000000 0.0000000 0.2458000 0.2542000 0.2542000 0.0000000 0.0084000 0.0000000 0.2542000 0.2458000 0.2542000 0.0000000 0.0000000 0.0000000 0.2542000 0.2542000 0.2542000 0.0000000 0.0000000 0.0084000 0.2542000 0.2542000 0.2458000 0.0084000 0.0000000 0.0000000 0.2458000 0.2542000 0.2542000 0.0000000 0.0084000 0.0000000 0.2542000 0.2458000 0.2542000 0.0000000 0.0000000 0.0084000 0.2542000 0.2542000 0.2458000 0.0000000 0.0000000 0.0000000 0.2542000 0.2542000 0.2542000 0.0000000 0.0000000 0.0084000 0.2542000 0.2542000 0.2458000 0.0000000 0.0084000 0.0000000 0.2542000 0.2458000 0.2542000 0.0084000 0.0000000 0.0000000 0.2458000 0.2542000 0.2542000 0.0000000 0.0000000 0.0000000 0.2542000 0.2542000 0.2542000 0.0000000 0.0000000 0.0084000 0.2542000 0.2542000 0.2458000 0.0000000 0.0084000 0.0000000 0.2542000 0.2458000 0.2542000 0.0000000 0.0000000 0.0000000 0.2542000 0.2542000 0.2542000 0.0084000 0.0000000 0.0000000 0.2458000 0.2542000 0.2542000 0.0000000 0.0000000 0.0000000 0.2542000 0.2542000 0.2542000 0.0000000 0.0084000 0.0000000 0.2542000 0.2458000 0.2542000 0.0000000 0.0000000 0.0084000 0.2542000 0.2542000 0.2458000 0.0084000 0.0000000 0.0000000 0.2458000 0.2542000 0.2542000 tnons231 0.0000000 0.0000000 0.0000000 0.2544000 0.2544000 0.2544000 0.0000000 0.0088000 0.0000000 0.2544000 0.2456000 0.2544000 0.0088000 0.0000000 0.0000000 0.2456000 0.2544000 0.2544000 0.0000000 0.0000000 0.0088000 0.2544000 0.2544000 0.2456000 0.0088000 0.0000000 0.0000000 0.2456000 0.2544000 0.2544000 0.0000000 0.0088000 0.0000000 0.2544000 0.2456000 0.2544000 0.0000000 0.0000000 0.0000000 0.2544000 0.2544000 0.2544000 0.0000000 0.0000000 0.0088000 0.2544000 0.2544000 0.2456000 0.0088000 0.0000000 0.0000000 0.2456000 0.2544000 0.2544000 0.0000000 0.0088000 0.0000000 0.2544000 0.2456000 0.2544000 0.0000000 0.0000000 0.0088000 0.2544000 0.2544000 0.2456000 0.0000000 0.0000000 0.0000000 0.2544000 0.2544000 0.2544000 0.0000000 0.0000000 0.0088000 0.2544000 0.2544000 0.2456000 0.0000000 0.0088000 0.0000000 0.2544000 0.2456000 0.2544000 0.0088000 0.0000000 0.0000000 0.2456000 0.2544000 0.2544000 0.0000000 0.0000000 0.0000000 0.2544000 0.2544000 0.2544000 0.0000000 0.0000000 0.0088000 0.2544000 0.2544000 0.2456000 0.0000000 0.0088000 0.0000000 0.2544000 0.2456000 0.2544000 0.0000000 0.0000000 0.0000000 0.2544000 0.2544000 0.2544000 0.0088000 0.0000000 0.0000000 0.2456000 0.2544000 0.2544000 0.0000000 0.0000000 0.0000000 0.2544000 0.2544000 0.2544000 0.0000000 0.0088000 0.0000000 0.2544000 0.2456000 0.2544000 0.0000000 0.0000000 0.0088000 0.2544000 0.2544000 0.2456000 0.0088000 0.0000000 0.0000000 0.2456000 0.2544000 0.2544000 tnons232 0.0000000 0.0000000 0.0000000 0.2544000 0.2544000 0.2544000 0.0000000 0.0088000 0.0000000 0.2544000 0.2456000 0.2544000 0.0088000 0.0000000 0.0000000 0.2456000 0.2544000 0.2544000 0.0000000 0.0000000 0.0088000 0.2544000 0.2544000 0.2456000 0.0088000 0.0000000 0.0000000 0.2456000 0.2544000 0.2544000 0.0000000 0.0088000 0.0000000 0.2544000 0.2456000 0.2544000 0.0000000 0.0000000 0.0000000 0.2544000 0.2544000 0.2544000 0.0000000 0.0000000 0.0088000 0.2544000 0.2544000 0.2456000 0.0088000 0.0000000 0.0000000 0.2456000 0.2544000 0.2544000 0.0000000 0.0088000 0.0000000 0.2544000 0.2456000 0.2544000 0.0000000 0.0000000 0.0088000 0.2544000 0.2544000 0.2456000 0.0000000 0.0000000 0.0000000 0.2544000 0.2544000 0.2544000 0.0000000 0.0000000 0.0088000 0.2544000 0.2544000 0.2456000 0.0000000 0.0088000 0.0000000 0.2544000 0.2456000 0.2544000 0.0088000 0.0000000 0.0000000 0.2456000 0.2544000 0.2544000 0.0000000 0.0000000 0.0000000 0.2544000 0.2544000 0.2544000 0.0000000 0.0000000 0.0088000 0.2544000 0.2544000 0.2456000 0.0000000 0.0088000 0.0000000 0.2544000 0.2456000 0.2544000 0.0000000 0.0000000 0.0000000 0.2544000 0.2544000 0.2544000 0.0088000 0.0000000 0.0000000 0.2456000 0.2544000 0.2544000 0.0000000 0.0000000 0.0000000 0.2544000 0.2544000 0.2544000 0.0000000 0.0088000 0.0000000 0.2544000 0.2456000 0.2544000 0.0000000 0.0000000 0.0088000 0.2544000 0.2544000 0.2456000 0.0088000 0.0000000 0.0000000 0.2456000 0.2544000 0.2544000 tnons241 0.0000000 0.0000000 0.0000000 0.2546000 0.2546000 0.2546000 0.0000000 0.0092000 0.0000000 0.2546000 0.2454000 0.2546000 0.0092000 0.0000000 -0.0000000 0.2454000 0.2546000 0.2546000 -0.0000000 0.0000000 0.0092000 0.2546000 0.2546000 0.2454000 0.0092000 0.0000000 0.0000000 0.2454000 0.2546000 0.2546000 -0.0000000 0.0092000 0.0000000 0.2546000 0.2454000 0.2546000 0.0000000 0.0000000 -0.0000000 0.2546000 0.2546000 0.2546000 0.0000000 0.0000000 0.0092000 0.2546000 0.2546000 0.2454000 0.0092000 0.0000000 0.0000000 0.2454000 0.2546000 0.2546000 -0.0000000 0.0092000 0.0000000 0.2546000 0.2454000 0.2546000 0.0000000 0.0000000 0.0092000 0.2546000 0.2546000 0.2454000 0.0000000 0.0000000 -0.0000000 0.2546000 0.2546000 0.2546000 0.0000000 0.0000000 0.0092000 0.2546000 0.2546000 0.2454000 0.0000000 0.0092000 -0.0000000 0.2546000 0.2454000 0.2546000 0.0092000 0.0000000 0.0000000 0.2454000 0.2546000 0.2546000 -0.0000000 0.0000000 0.0000000 0.2546000 0.2546000 0.2546000 0.0000000 0.0000000 0.0092000 0.2546000 0.2546000 0.2454000 0.0000000 0.0092000 -0.0000000 0.2546000 0.2454000 0.2546000 -0.0000000 0.0000000 0.0000000 0.2546000 0.2546000 0.2546000 0.0092000 0.0000000 0.0000000 0.2454000 0.2546000 0.2546000 0.0000000 0.0000000 0.0000000 0.2546000 0.2546000 0.2546000 0.0000000 0.0092000 0.0000000 0.2546000 0.2454000 0.2546000 -0.0000000 0.0000000 0.0092000 0.2546000 0.2546000 0.2454000 0.0092000 0.0000000 -0.0000000 0.2454000 0.2546000 0.2546000 tnons242 0.0000000 0.0000000 0.0000000 0.2546000 0.2546000 0.2546000 0.0000000 0.0092000 0.0000000 0.2546000 0.2454000 0.2546000 0.0092000 0.0000000 -0.0000000 0.2454000 0.2546000 0.2546000 -0.0000000 0.0000000 0.0092000 0.2546000 0.2546000 0.2454000 0.0092000 0.0000000 0.0000000 0.2454000 0.2546000 0.2546000 -0.0000000 0.0092000 0.0000000 0.2546000 0.2454000 0.2546000 0.0000000 0.0000000 -0.0000000 0.2546000 0.2546000 0.2546000 0.0000000 0.0000000 0.0092000 0.2546000 0.2546000 0.2454000 0.0092000 0.0000000 0.0000000 0.2454000 0.2546000 0.2546000 -0.0000000 0.0092000 0.0000000 0.2546000 0.2454000 0.2546000 0.0000000 0.0000000 0.0092000 0.2546000 0.2546000 0.2454000 0.0000000 0.0000000 -0.0000000 0.2546000 0.2546000 0.2546000 0.0000000 0.0000000 0.0092000 0.2546000 0.2546000 0.2454000 0.0000000 0.0092000 -0.0000000 0.2546000 0.2454000 0.2546000 0.0092000 0.0000000 0.0000000 0.2454000 0.2546000 0.2546000 -0.0000000 0.0000000 0.0000000 0.2546000 0.2546000 0.2546000 0.0000000 0.0000000 0.0092000 0.2546000 0.2546000 0.2454000 0.0000000 0.0092000 -0.0000000 0.2546000 0.2454000 0.2546000 -0.0000000 0.0000000 0.0000000 0.2546000 0.2546000 0.2546000 0.0092000 0.0000000 0.0000000 0.2454000 0.2546000 0.2546000 0.0000000 0.0000000 0.0000000 0.2546000 0.2546000 0.2546000 0.0000000 0.0092000 0.0000000 0.2546000 0.2454000 0.2546000 -0.0000000 0.0000000 0.0092000 0.2546000 0.2546000 0.2454000 0.0092000 0.0000000 -0.0000000 0.2454000 0.2546000 0.2546000 tnons251 0.0000000 0.0000000 0.0000000 0.2548000 0.2548000 0.2548000 0.0000000 0.0096000 0.0000000 0.2548000 0.2452000 0.2548000 0.0096000 -0.0000000 0.0000000 0.2452000 0.2548000 0.2548000 0.0000000 -0.0000000 0.0096000 0.2548000 0.2548000 0.2452000 0.0096000 0.0000000 0.0000000 0.2452000 0.2548000 0.2548000 0.0000000 0.0096000 0.0000000 0.2548000 0.2452000 0.2548000 0.0000000 -0.0000000 0.0000000 0.2548000 0.2548000 0.2548000 0.0000000 -0.0000000 0.0096000 0.2548000 0.2548000 0.2452000 0.0096000 0.0000000 0.0000000 0.2452000 0.2548000 0.2548000 0.0000000 0.0096000 0.0000000 0.2548000 0.2452000 0.2548000 0.0000000 -0.0000000 0.0096000 0.2548000 0.2548000 0.2452000 0.0000000 -0.0000000 0.0000000 0.2548000 0.2548000 0.2548000 0.0000000 0.0000000 0.0096000 0.2548000 0.2548000 0.2452000 0.0000000 0.0096000 0.0000000 0.2548000 0.2452000 0.2548000 0.0096000 -0.0000000 0.0000000 0.2452000 0.2548000 0.2548000 0.0000000 -0.0000000 0.0000000 0.2548000 0.2548000 0.2548000 0.0000000 0.0000000 0.0096000 0.2548000 0.2548000 0.2452000 0.0000000 0.0096000 0.0000000 0.2548000 0.2452000 0.2548000 0.0000000 -0.0000000 0.0000000 0.2548000 0.2548000 0.2548000 0.0096000 -0.0000000 0.0000000 0.2452000 0.2548000 0.2548000 0.0000000 0.0000000 0.0000000 0.2548000 0.2548000 0.2548000 0.0000000 0.0096000 0.0000000 0.2548000 0.2452000 0.2548000 0.0000000 -0.0000000 0.0096000 0.2548000 0.2548000 0.2452000 0.0096000 -0.0000000 0.0000000 0.2452000 0.2548000 0.2548000 tnons252 0.0000000 0.0000000 0.0000000 0.2548000 0.2548000 0.2548000 0.0000000 0.0096000 0.0000000 0.2548000 0.2452000 0.2548000 0.0096000 -0.0000000 0.0000000 0.2452000 0.2548000 0.2548000 0.0000000 -0.0000000 0.0096000 0.2548000 0.2548000 0.2452000 0.0096000 0.0000000 0.0000000 0.2452000 0.2548000 0.2548000 0.0000000 0.0096000 0.0000000 0.2548000 0.2452000 0.2548000 0.0000000 -0.0000000 0.0000000 0.2548000 0.2548000 0.2548000 0.0000000 -0.0000000 0.0096000 0.2548000 0.2548000 0.2452000 0.0096000 0.0000000 0.0000000 0.2452000 0.2548000 0.2548000 0.0000000 0.0096000 0.0000000 0.2548000 0.2452000 0.2548000 0.0000000 -0.0000000 0.0096000 0.2548000 0.2548000 0.2452000 0.0000000 -0.0000000 0.0000000 0.2548000 0.2548000 0.2548000 0.0000000 0.0000000 0.0096000 0.2548000 0.2548000 0.2452000 0.0000000 0.0096000 0.0000000 0.2548000 0.2452000 0.2548000 0.0096000 -0.0000000 0.0000000 0.2452000 0.2548000 0.2548000 0.0000000 -0.0000000 0.0000000 0.2548000 0.2548000 0.2548000 0.0000000 0.0000000 0.0096000 0.2548000 0.2548000 0.2452000 0.0000000 0.0096000 0.0000000 0.2548000 0.2452000 0.2548000 0.0000000 -0.0000000 0.0000000 0.2548000 0.2548000 0.2548000 0.0096000 -0.0000000 0.0000000 0.2452000 0.2548000 0.2548000 0.0000000 0.0000000 0.0000000 0.2548000 0.2548000 0.2548000 0.0000000 0.0096000 0.0000000 0.2548000 0.2452000 0.2548000 0.0000000 -0.0000000 0.0096000 0.2548000 0.2548000 0.2452000 0.0096000 -0.0000000 0.0000000 0.2452000 0.2548000 0.2548000 tnons261 0.0000000 0.0000000 0.0000000 0.2550000 0.2550000 0.2550000 0.0000000 0.0100000 0.0000000 0.2550000 0.2450000 0.2550000 0.0100000 0.0000000 0.0000000 0.2450000 0.2550000 0.2550000 0.0000000 0.0000000 0.0100000 0.2550000 0.2550000 0.2450000 0.0100000 0.0000000 0.0000000 0.2450000 0.2550000 0.2550000 0.0000000 0.0100000 0.0000000 0.2550000 0.2450000 0.2550000 0.0000000 0.0000000 0.0000000 0.2550000 0.2550000 0.2550000 0.0000000 0.0000000 0.0100000 0.2550000 0.2550000 0.2450000 0.0100000 0.0000000 0.0000000 0.2450000 0.2550000 0.2550000 0.0000000 0.0100000 0.0000000 0.2550000 0.2450000 0.2550000 0.0000000 0.0000000 0.0100000 0.2550000 0.2550000 0.2450000 0.0000000 0.0000000 0.0000000 0.2550000 0.2550000 0.2550000 0.0000000 0.0000000 0.0100000 0.2550000 0.2550000 0.2450000 0.0000000 0.0100000 0.0000000 0.2550000 0.2450000 0.2550000 0.0100000 0.0000000 0.0000000 0.2450000 0.2550000 0.2550000 0.0000000 0.0000000 0.0000000 0.2550000 0.2550000 0.2550000 0.0000000 0.0000000 0.0100000 0.2550000 0.2550000 0.2450000 0.0000000 0.0100000 0.0000000 0.2550000 0.2450000 0.2550000 0.0000000 0.0000000 0.0000000 0.2550000 0.2550000 0.2550000 0.0100000 0.0000000 0.0000000 0.2450000 0.2550000 0.2550000 0.0000000 0.0000000 0.0000000 0.2550000 0.2550000 0.2550000 0.0000000 0.0100000 0.0000000 0.2550000 0.2450000 0.2550000 0.0000000 0.0000000 0.0100000 0.2550000 0.2550000 0.2450000 0.0100000 0.0000000 0.0000000 0.2450000 0.2550000 0.2550000 tnons262 0.0000000 0.0000000 0.0000000 0.2550000 0.2550000 0.2550000 0.0000000 0.0100000 0.0000000 0.2550000 0.2450000 0.2550000 0.0100000 0.0000000 0.0000000 0.2450000 0.2550000 0.2550000 0.0000000 0.0000000 0.0100000 0.2550000 0.2550000 0.2450000 0.0100000 0.0000000 0.0000000 0.2450000 0.2550000 0.2550000 0.0000000 0.0100000 0.0000000 0.2550000 0.2450000 0.2550000 0.0000000 0.0000000 0.0000000 0.2550000 0.2550000 0.2550000 0.0000000 0.0000000 0.0100000 0.2550000 0.2550000 0.2450000 0.0100000 0.0000000 0.0000000 0.2450000 0.2550000 0.2550000 0.0000000 0.0100000 0.0000000 0.2550000 0.2450000 0.2550000 0.0000000 0.0000000 0.0100000 0.2550000 0.2550000 0.2450000 0.0000000 0.0000000 0.0000000 0.2550000 0.2550000 0.2550000 0.0000000 0.0000000 0.0100000 0.2550000 0.2550000 0.2450000 0.0000000 0.0100000 0.0000000 0.2550000 0.2450000 0.2550000 0.0100000 0.0000000 0.0000000 0.2450000 0.2550000 0.2550000 0.0000000 0.0000000 0.0000000 0.2550000 0.2550000 0.2550000 0.0000000 0.0000000 0.0100000 0.2550000 0.2550000 0.2450000 0.0000000 0.0100000 0.0000000 0.2550000 0.2450000 0.2550000 0.0000000 0.0000000 0.0000000 0.2550000 0.2550000 0.2550000 0.0100000 0.0000000 0.0000000 0.2450000 0.2550000 0.2550000 0.0000000 0.0000000 0.0000000 0.2550000 0.2550000 0.2550000 0.0000000 0.0100000 0.0000000 0.2550000 0.2450000 0.2550000 0.0000000 0.0000000 0.0100000 0.2550000 0.2550000 0.2450000 0.0100000 0.0000000 0.0000000 0.2450000 0.2550000 0.2550000 tnons271 0.0000000 0.0000000 0.0000000 0.2552000 0.2552000 0.2552000 0.0000000 0.0104000 0.0000000 0.2552000 0.2448000 0.2552000 0.0104000 -0.0000000 0.0000000 0.2448000 0.2552000 0.2552000 0.0000000 -0.0000000 0.0104000 0.2552000 0.2552000 0.2448000 0.0104000 0.0000000 0.0000000 0.2448000 0.2552000 0.2552000 0.0000000 0.0104000 0.0000000 0.2552000 0.2448000 0.2552000 0.0000000 -0.0000000 0.0000000 0.2552000 0.2552000 0.2552000 0.0000000 -0.0000000 0.0104000 0.2552000 0.2552000 0.2448000 0.0104000 0.0000000 0.0000000 0.2448000 0.2552000 0.2552000 0.0000000 0.0104000 0.0000000 0.2552000 0.2448000 0.2552000 0.0000000 -0.0000000 0.0104000 0.2552000 0.2552000 0.2448000 0.0000000 -0.0000000 0.0000000 0.2552000 0.2552000 0.2552000 0.0000000 0.0000000 0.0104000 0.2552000 0.2552000 0.2448000 0.0000000 0.0104000 0.0000000 0.2552000 0.2448000 0.2552000 0.0104000 -0.0000000 0.0000000 0.2448000 0.2552000 0.2552000 0.0000000 -0.0000000 0.0000000 0.2552000 0.2552000 0.2552000 0.0000000 0.0000000 0.0104000 0.2552000 0.2552000 0.2448000 0.0000000 0.0104000 0.0000000 0.2552000 0.2448000 0.2552000 0.0000000 -0.0000000 0.0000000 0.2552000 0.2552000 0.2552000 0.0104000 -0.0000000 0.0000000 0.2448000 0.2552000 0.2552000 0.0000000 0.0000000 0.0000000 0.2552000 0.2552000 0.2552000 0.0000000 0.0104000 0.0000000 0.2552000 0.2448000 0.2552000 0.0000000 -0.0000000 0.0104000 0.2552000 0.2552000 0.2448000 0.0104000 -0.0000000 0.0000000 0.2448000 0.2552000 0.2552000 tnons272 0.0000000 0.0000000 0.0000000 0.2552000 0.2552000 0.2552000 0.0000000 0.0104000 0.0000000 0.2552000 0.2448000 0.2552000 0.0104000 -0.0000000 0.0000000 0.2448000 0.2552000 0.2552000 0.0000000 -0.0000000 0.0104000 0.2552000 0.2552000 0.2448000 0.0104000 0.0000000 0.0000000 0.2448000 0.2552000 0.2552000 0.0000000 0.0104000 0.0000000 0.2552000 0.2448000 0.2552000 0.0000000 -0.0000000 0.0000000 0.2552000 0.2552000 0.2552000 0.0000000 -0.0000000 0.0104000 0.2552000 0.2552000 0.2448000 0.0104000 0.0000000 0.0000000 0.2448000 0.2552000 0.2552000 0.0000000 0.0104000 0.0000000 0.2552000 0.2448000 0.2552000 0.0000000 -0.0000000 0.0104000 0.2552000 0.2552000 0.2448000 0.0000000 -0.0000000 0.0000000 0.2552000 0.2552000 0.2552000 0.0000000 0.0000000 0.0104000 0.2552000 0.2552000 0.2448000 0.0000000 0.0104000 0.0000000 0.2552000 0.2448000 0.2552000 0.0104000 -0.0000000 0.0000000 0.2448000 0.2552000 0.2552000 0.0000000 -0.0000000 0.0000000 0.2552000 0.2552000 0.2552000 0.0000000 0.0000000 0.0104000 0.2552000 0.2552000 0.2448000 0.0000000 0.0104000 0.0000000 0.2552000 0.2448000 0.2552000 0.0000000 -0.0000000 0.0000000 0.2552000 0.2552000 0.2552000 0.0104000 -0.0000000 0.0000000 0.2448000 0.2552000 0.2552000 0.0000000 0.0000000 0.0000000 0.2552000 0.2552000 0.2552000 0.0000000 0.0104000 0.0000000 0.2552000 0.2448000 0.2552000 0.0000000 -0.0000000 0.0104000 0.2552000 0.2552000 0.2448000 0.0104000 -0.0000000 0.0000000 0.2448000 0.2552000 0.2552000 tnons281 0.0000000 0.0000000 0.0000000 0.2554000 0.2554000 0.2554000 0.0000000 0.0108000 0.0000000 0.2554000 0.2446000 0.2554000 0.0108000 0.0000000 0.0000000 0.2446000 0.2554000 0.2554000 0.0000000 0.0000000 0.0108000 0.2554000 0.2554000 0.2446000 0.0108000 0.0000000 0.0000000 0.2446000 0.2554000 0.2554000 0.0000000 0.0108000 0.0000000 0.2554000 0.2446000 0.2554000 0.0000000 0.0000000 0.0000000 0.2554000 0.2554000 0.2554000 0.0000000 0.0000000 0.0108000 0.2554000 0.2554000 0.2446000 0.0108000 0.0000000 0.0000000 0.2446000 0.2554000 0.2554000 0.0000000 0.0108000 0.0000000 0.2554000 0.2446000 0.2554000 0.0000000 0.0000000 0.0108000 0.2554000 0.2554000 0.2446000 0.0000000 0.0000000 0.0000000 0.2554000 0.2554000 0.2554000 0.0000000 0.0000000 0.0108000 0.2554000 0.2554000 0.2446000 0.0000000 0.0108000 0.0000000 0.2554000 0.2446000 0.2554000 0.0108000 0.0000000 0.0000000 0.2446000 0.2554000 0.2554000 0.0000000 0.0000000 0.0000000 0.2554000 0.2554000 0.2554000 0.0000000 0.0000000 0.0108000 0.2554000 0.2554000 0.2446000 0.0000000 0.0108000 0.0000000 0.2554000 0.2446000 0.2554000 0.0000000 0.0000000 0.0000000 0.2554000 0.2554000 0.2554000 0.0108000 0.0000000 0.0000000 0.2446000 0.2554000 0.2554000 0.0000000 0.0000000 0.0000000 0.2554000 0.2554000 0.2554000 0.0000000 0.0108000 0.0000000 0.2554000 0.2446000 0.2554000 0.0000000 0.0000000 0.0108000 0.2554000 0.2554000 0.2446000 0.0108000 0.0000000 0.0000000 0.2446000 0.2554000 0.2554000 tnons282 0.0000000 0.0000000 0.0000000 0.2554000 0.2554000 0.2554000 0.0000000 0.0108000 0.0000000 0.2554000 0.2446000 0.2554000 0.0108000 0.0000000 0.0000000 0.2446000 0.2554000 0.2554000 0.0000000 0.0000000 0.0108000 0.2554000 0.2554000 0.2446000 0.0108000 0.0000000 0.0000000 0.2446000 0.2554000 0.2554000 0.0000000 0.0108000 0.0000000 0.2554000 0.2446000 0.2554000 0.0000000 0.0000000 0.0000000 0.2554000 0.2554000 0.2554000 0.0000000 0.0000000 0.0108000 0.2554000 0.2554000 0.2446000 0.0108000 0.0000000 0.0000000 0.2446000 0.2554000 0.2554000 0.0000000 0.0108000 0.0000000 0.2554000 0.2446000 0.2554000 0.0000000 0.0000000 0.0108000 0.2554000 0.2554000 0.2446000 0.0000000 0.0000000 0.0000000 0.2554000 0.2554000 0.2554000 0.0000000 0.0000000 0.0108000 0.2554000 0.2554000 0.2446000 0.0000000 0.0108000 0.0000000 0.2554000 0.2446000 0.2554000 0.0108000 0.0000000 0.0000000 0.2446000 0.2554000 0.2554000 0.0000000 0.0000000 0.0000000 0.2554000 0.2554000 0.2554000 0.0000000 0.0000000 0.0108000 0.2554000 0.2554000 0.2446000 0.0000000 0.0108000 0.0000000 0.2554000 0.2446000 0.2554000 0.0000000 0.0000000 0.0000000 0.2554000 0.2554000 0.2554000 0.0108000 0.0000000 0.0000000 0.2446000 0.2554000 0.2554000 0.0000000 0.0000000 0.0000000 0.2554000 0.2554000 0.2554000 0.0000000 0.0108000 0.0000000 0.2554000 0.2446000 0.2554000 0.0000000 0.0000000 0.0108000 0.2554000 0.2554000 0.2446000 0.0108000 0.0000000 0.0000000 0.2446000 0.2554000 0.2554000 tnons291 0.0000000 0.0000000 0.0000000 0.2556000 0.2556000 0.2556000 0.0000000 0.0112000 0.0000000 0.2556000 0.2444000 0.2556000 0.0112000 -0.0000000 0.0000000 0.2444000 0.2556000 0.2556000 0.0000000 -0.0000000 0.0112000 0.2556000 0.2556000 0.2444000 0.0112000 0.0000000 0.0000000 0.2444000 0.2556000 0.2556000 0.0000000 0.0112000 0.0000000 0.2556000 0.2444000 0.2556000 0.0000000 -0.0000000 0.0000000 0.2556000 0.2556000 0.2556000 0.0000000 -0.0000000 0.0112000 0.2556000 0.2556000 0.2444000 0.0112000 0.0000000 0.0000000 0.2444000 0.2556000 0.2556000 0.0000000 0.0112000 0.0000000 0.2556000 0.2444000 0.2556000 0.0000000 -0.0000000 0.0112000 0.2556000 0.2556000 0.2444000 0.0000000 -0.0000000 0.0000000 0.2556000 0.2556000 0.2556000 0.0000000 0.0000000 0.0112000 0.2556000 0.2556000 0.2444000 0.0000000 0.0112000 0.0000000 0.2556000 0.2444000 0.2556000 0.0112000 -0.0000000 0.0000000 0.2444000 0.2556000 0.2556000 0.0000000 -0.0000000 0.0000000 0.2556000 0.2556000 0.2556000 0.0000000 0.0000000 0.0112000 0.2556000 0.2556000 0.2444000 0.0000000 0.0112000 0.0000000 0.2556000 0.2444000 0.2556000 0.0000000 -0.0000000 0.0000000 0.2556000 0.2556000 0.2556000 0.0112000 -0.0000000 0.0000000 0.2444000 0.2556000 0.2556000 0.0000000 0.0000000 0.0000000 0.2556000 0.2556000 0.2556000 0.0000000 0.0112000 0.0000000 0.2556000 0.2444000 0.2556000 0.0000000 -0.0000000 0.0112000 0.2556000 0.2556000 0.2444000 0.0112000 -0.0000000 0.0000000 0.2444000 0.2556000 0.2556000 tnons292 0.0000000 0.0000000 0.0000000 0.2556000 0.2556000 0.2556000 0.0000000 0.0112000 0.0000000 0.2556000 0.2444000 0.2556000 0.0112000 -0.0000000 0.0000000 0.2444000 0.2556000 0.2556000 0.0000000 -0.0000000 0.0112000 0.2556000 0.2556000 0.2444000 0.0112000 0.0000000 0.0000000 0.2444000 0.2556000 0.2556000 0.0000000 0.0112000 0.0000000 0.2556000 0.2444000 0.2556000 0.0000000 -0.0000000 0.0000000 0.2556000 0.2556000 0.2556000 0.0000000 -0.0000000 0.0112000 0.2556000 0.2556000 0.2444000 0.0112000 0.0000000 0.0000000 0.2444000 0.2556000 0.2556000 0.0000000 0.0112000 0.0000000 0.2556000 0.2444000 0.2556000 0.0000000 -0.0000000 0.0112000 0.2556000 0.2556000 0.2444000 0.0000000 -0.0000000 0.0000000 0.2556000 0.2556000 0.2556000 0.0000000 0.0000000 0.0112000 0.2556000 0.2556000 0.2444000 0.0000000 0.0112000 0.0000000 0.2556000 0.2444000 0.2556000 0.0112000 -0.0000000 0.0000000 0.2444000 0.2556000 0.2556000 0.0000000 -0.0000000 0.0000000 0.2556000 0.2556000 0.2556000 0.0000000 0.0000000 0.0112000 0.2556000 0.2556000 0.2444000 0.0000000 0.0112000 0.0000000 0.2556000 0.2444000 0.2556000 0.0000000 -0.0000000 0.0000000 0.2556000 0.2556000 0.2556000 0.0112000 -0.0000000 0.0000000 0.2444000 0.2556000 0.2556000 0.0000000 0.0000000 0.0000000 0.2556000 0.2556000 0.2556000 0.0000000 0.0112000 0.0000000 0.2556000 0.2444000 0.2556000 0.0000000 -0.0000000 0.0112000 0.2556000 0.2556000 0.2444000 0.0112000 -0.0000000 0.0000000 0.2444000 0.2556000 0.2556000 tnons301 0.0000000 0.0000000 0.0000000 0.2558000 0.2558000 0.2558000 0.0000000 0.0116000 0.0000000 0.2558000 0.2442000 0.2558000 0.0116000 0.0000000 0.0000000 0.2442000 0.2558000 0.2558000 0.0000000 0.0000000 0.0116000 0.2558000 0.2558000 0.2442000 0.0116000 0.0000000 0.0000000 0.2442000 0.2558000 0.2558000 0.0000000 0.0116000 0.0000000 0.2558000 0.2442000 0.2558000 0.0000000 0.0000000 0.0000000 0.2558000 0.2558000 0.2558000 0.0000000 0.0000000 0.0116000 0.2558000 0.2558000 0.2442000 0.0116000 0.0000000 0.0000000 0.2442000 0.2558000 0.2558000 0.0000000 0.0116000 0.0000000 0.2558000 0.2442000 0.2558000 0.0000000 0.0000000 0.0116000 0.2558000 0.2558000 0.2442000 0.0000000 0.0000000 0.0000000 0.2558000 0.2558000 0.2558000 0.0000000 0.0000000 0.0116000 0.2558000 0.2558000 0.2442000 0.0000000 0.0116000 0.0000000 0.2558000 0.2442000 0.2558000 0.0116000 0.0000000 0.0000000 0.2442000 0.2558000 0.2558000 0.0000000 0.0000000 0.0000000 0.2558000 0.2558000 0.2558000 0.0000000 0.0000000 0.0116000 0.2558000 0.2558000 0.2442000 0.0000000 0.0116000 0.0000000 0.2558000 0.2442000 0.2558000 0.0000000 0.0000000 0.0000000 0.2558000 0.2558000 0.2558000 0.0116000 0.0000000 0.0000000 0.2442000 0.2558000 0.2558000 0.0000000 0.0000000 0.0000000 0.2558000 0.2558000 0.2558000 0.0000000 0.0116000 0.0000000 0.2558000 0.2442000 0.2558000 0.0000000 0.0000000 0.0116000 0.2558000 0.2558000 0.2442000 0.0116000 0.0000000 0.0000000 0.2442000 0.2558000 0.2558000 tnons302 0.0000000 0.0000000 0.0000000 0.2558000 0.2558000 0.2558000 0.0000000 0.0116000 0.0000000 0.2558000 0.2442000 0.2558000 0.0116000 0.0000000 0.0000000 0.2442000 0.2558000 0.2558000 0.0000000 0.0000000 0.0116000 0.2558000 0.2558000 0.2442000 0.0116000 0.0000000 0.0000000 0.2442000 0.2558000 0.2558000 0.0000000 0.0116000 0.0000000 0.2558000 0.2442000 0.2558000 0.0000000 0.0000000 0.0000000 0.2558000 0.2558000 0.2558000 0.0000000 0.0000000 0.0116000 0.2558000 0.2558000 0.2442000 0.0116000 0.0000000 0.0000000 0.2442000 0.2558000 0.2558000 0.0000000 0.0116000 0.0000000 0.2558000 0.2442000 0.2558000 0.0000000 0.0000000 0.0116000 0.2558000 0.2558000 0.2442000 0.0000000 0.0000000 0.0000000 0.2558000 0.2558000 0.2558000 0.0000000 0.0000000 0.0116000 0.2558000 0.2558000 0.2442000 0.0000000 0.0116000 0.0000000 0.2558000 0.2442000 0.2558000 0.0116000 0.0000000 0.0000000 0.2442000 0.2558000 0.2558000 0.0000000 0.0000000 0.0000000 0.2558000 0.2558000 0.2558000 0.0000000 0.0000000 0.0116000 0.2558000 0.2558000 0.2442000 0.0000000 0.0116000 0.0000000 0.2558000 0.2442000 0.2558000 0.0000000 0.0000000 0.0000000 0.2558000 0.2558000 0.2558000 0.0116000 0.0000000 0.0000000 0.2442000 0.2558000 0.2558000 0.0000000 0.0000000 0.0000000 0.2558000 0.2558000 0.2558000 0.0000000 0.0116000 0.0000000 0.2558000 0.2442000 0.2558000 0.0000000 0.0000000 0.0116000 0.2558000 0.2558000 0.2442000 0.0116000 0.0000000 0.0000000 0.2442000 0.2558000 0.2558000 tnons311 0.0000000 0.0000000 0.0000000 0.2560000 0.2560000 0.2560000 0.0000000 0.0120000 0.0000000 0.2560000 0.2440000 0.2560000 0.0120000 -0.0000000 0.0000000 0.2440000 0.2560000 0.2560000 0.0000000 -0.0000000 0.0120000 0.2560000 0.2560000 0.2440000 0.0120000 0.0000000 0.0000000 0.2440000 0.2560000 0.2560000 0.0000000 0.0120000 0.0000000 0.2560000 0.2440000 0.2560000 0.0000000 -0.0000000 0.0000000 0.2560000 0.2560000 0.2560000 0.0000000 -0.0000000 0.0120000 0.2560000 0.2560000 0.2440000 0.0120000 0.0000000 0.0000000 0.2440000 0.2560000 0.2560000 0.0000000 0.0120000 0.0000000 0.2560000 0.2440000 0.2560000 0.0000000 -0.0000000 0.0120000 0.2560000 0.2560000 0.2440000 0.0000000 -0.0000000 0.0000000 0.2560000 0.2560000 0.2560000 0.0000000 0.0000000 0.0120000 0.2560000 0.2560000 0.2440000 0.0000000 0.0120000 0.0000000 0.2560000 0.2440000 0.2560000 0.0120000 -0.0000000 0.0000000 0.2440000 0.2560000 0.2560000 0.0000000 -0.0000000 0.0000000 0.2560000 0.2560000 0.2560000 0.0000000 0.0000000 0.0120000 0.2560000 0.2560000 0.2440000 0.0000000 0.0120000 0.0000000 0.2560000 0.2440000 0.2560000 0.0000000 -0.0000000 0.0000000 0.2560000 0.2560000 0.2560000 0.0120000 -0.0000000 0.0000000 0.2440000 0.2560000 0.2560000 0.0000000 0.0000000 0.0000000 0.2560000 0.2560000 0.2560000 0.0000000 0.0120000 0.0000000 0.2560000 0.2440000 0.2560000 0.0000000 -0.0000000 0.0120000 0.2560000 0.2560000 0.2440000 0.0120000 -0.0000000 0.0000000 0.2440000 0.2560000 0.2560000 tnons312 0.0000000 0.0000000 0.0000000 0.2560000 0.2560000 0.2560000 0.0000000 0.0120000 0.0000000 0.2560000 0.2440000 0.2560000 0.0120000 -0.0000000 0.0000000 0.2440000 0.2560000 0.2560000 0.0000000 -0.0000000 0.0120000 0.2560000 0.2560000 0.2440000 0.0120000 0.0000000 0.0000000 0.2440000 0.2560000 0.2560000 0.0000000 0.0120000 0.0000000 0.2560000 0.2440000 0.2560000 0.0000000 -0.0000000 0.0000000 0.2560000 0.2560000 0.2560000 0.0000000 -0.0000000 0.0120000 0.2560000 0.2560000 0.2440000 0.0120000 0.0000000 0.0000000 0.2440000 0.2560000 0.2560000 0.0000000 0.0120000 0.0000000 0.2560000 0.2440000 0.2560000 0.0000000 -0.0000000 0.0120000 0.2560000 0.2560000 0.2440000 0.0000000 -0.0000000 0.0000000 0.2560000 0.2560000 0.2560000 0.0000000 0.0000000 0.0120000 0.2560000 0.2560000 0.2440000 0.0000000 0.0120000 0.0000000 0.2560000 0.2440000 0.2560000 0.0120000 -0.0000000 0.0000000 0.2440000 0.2560000 0.2560000 0.0000000 -0.0000000 0.0000000 0.2560000 0.2560000 0.2560000 0.0000000 0.0000000 0.0120000 0.2560000 0.2560000 0.2440000 0.0000000 0.0120000 0.0000000 0.2560000 0.2440000 0.2560000 0.0000000 -0.0000000 0.0000000 0.2560000 0.2560000 0.2560000 0.0120000 -0.0000000 0.0000000 0.2440000 0.2560000 0.2560000 0.0000000 0.0000000 0.0000000 0.2560000 0.2560000 0.2560000 0.0000000 0.0120000 0.0000000 0.2560000 0.2440000 0.2560000 0.0000000 -0.0000000 0.0120000 0.2560000 0.2560000 0.2440000 0.0120000 -0.0000000 0.0000000 0.2440000 0.2560000 0.2560000 tnons321 0.0000000 0.0000000 0.0000000 0.2562000 0.2562000 0.2562000 0.0000000 0.0124000 0.0000000 0.2562000 0.2438000 0.2562000 0.0124000 -0.0000000 0.0000000 0.2438000 0.2562000 0.2562000 0.0000000 -0.0000000 0.0124000 0.2562000 0.2562000 0.2438000 0.0124000 0.0000000 0.0000000 0.2438000 0.2562000 0.2562000 0.0000000 0.0124000 0.0000000 0.2562000 0.2438000 0.2562000 0.0000000 -0.0000000 0.0000000 0.2562000 0.2562000 0.2562000 0.0000000 -0.0000000 0.0124000 0.2562000 0.2562000 0.2438000 0.0124000 0.0000000 0.0000000 0.2438000 0.2562000 0.2562000 0.0000000 0.0124000 0.0000000 0.2562000 0.2438000 0.2562000 0.0000000 -0.0000000 0.0124000 0.2562000 0.2562000 0.2438000 0.0000000 -0.0000000 0.0000000 0.2562000 0.2562000 0.2562000 0.0000000 0.0000000 0.0124000 0.2562000 0.2562000 0.2438000 0.0000000 0.0124000 0.0000000 0.2562000 0.2438000 0.2562000 0.0124000 -0.0000000 0.0000000 0.2438000 0.2562000 0.2562000 0.0000000 -0.0000000 0.0000000 0.2562000 0.2562000 0.2562000 0.0000000 0.0000000 0.0124000 0.2562000 0.2562000 0.2438000 0.0000000 0.0124000 0.0000000 0.2562000 0.2438000 0.2562000 0.0000000 -0.0000000 0.0000000 0.2562000 0.2562000 0.2562000 0.0124000 -0.0000000 0.0000000 0.2438000 0.2562000 0.2562000 0.0000000 0.0000000 0.0000000 0.2562000 0.2562000 0.2562000 0.0000000 0.0124000 0.0000000 0.2562000 0.2438000 0.2562000 0.0000000 -0.0000000 0.0124000 0.2562000 0.2562000 0.2438000 0.0124000 -0.0000000 0.0000000 0.2438000 0.2562000 0.2562000 tnons322 0.0000000 0.0000000 0.0000000 0.2562000 0.2562000 0.2562000 0.0000000 0.0124000 0.0000000 0.2562000 0.2438000 0.2562000 0.0124000 -0.0000000 0.0000000 0.2438000 0.2562000 0.2562000 0.0000000 -0.0000000 0.0124000 0.2562000 0.2562000 0.2438000 0.0124000 0.0000000 0.0000000 0.2438000 0.2562000 0.2562000 0.0000000 0.0124000 0.0000000 0.2562000 0.2438000 0.2562000 0.0000000 -0.0000000 0.0000000 0.2562000 0.2562000 0.2562000 0.0000000 -0.0000000 0.0124000 0.2562000 0.2562000 0.2438000 0.0124000 0.0000000 0.0000000 0.2438000 0.2562000 0.2562000 0.0000000 0.0124000 0.0000000 0.2562000 0.2438000 0.2562000 0.0000000 -0.0000000 0.0124000 0.2562000 0.2562000 0.2438000 0.0000000 -0.0000000 0.0000000 0.2562000 0.2562000 0.2562000 0.0000000 0.0000000 0.0124000 0.2562000 0.2562000 0.2438000 0.0000000 0.0124000 0.0000000 0.2562000 0.2438000 0.2562000 0.0124000 -0.0000000 0.0000000 0.2438000 0.2562000 0.2562000 0.0000000 -0.0000000 0.0000000 0.2562000 0.2562000 0.2562000 0.0000000 0.0000000 0.0124000 0.2562000 0.2562000 0.2438000 0.0000000 0.0124000 0.0000000 0.2562000 0.2438000 0.2562000 0.0000000 -0.0000000 0.0000000 0.2562000 0.2562000 0.2562000 0.0124000 -0.0000000 0.0000000 0.2438000 0.2562000 0.2562000 0.0000000 0.0000000 0.0000000 0.2562000 0.2562000 0.2562000 0.0000000 0.0124000 0.0000000 0.2562000 0.2438000 0.2562000 0.0000000 -0.0000000 0.0124000 0.2562000 0.2562000 0.2438000 0.0124000 -0.0000000 0.0000000 0.2438000 0.2562000 0.2562000 tnons331 0.0000000 0.0000000 0.0000000 0.2564000 0.2564000 0.2564000 0.0000000 0.0128000 0.0000000 0.2564000 0.2436000 0.2564000 0.0128000 0.0000000 0.0000000 0.2436000 0.2564000 0.2564000 0.0000000 0.0000000 0.0128000 0.2564000 0.2564000 0.2436000 0.0128000 0.0000000 0.0000000 0.2436000 0.2564000 0.2564000 0.0000000 0.0128000 0.0000000 0.2564000 0.2436000 0.2564000 0.0000000 0.0000000 0.0000000 0.2564000 0.2564000 0.2564000 0.0000000 0.0000000 0.0128000 0.2564000 0.2564000 0.2436000 0.0128000 0.0000000 0.0000000 0.2436000 0.2564000 0.2564000 0.0000000 0.0128000 0.0000000 0.2564000 0.2436000 0.2564000 0.0000000 0.0000000 0.0128000 0.2564000 0.2564000 0.2436000 0.0000000 0.0000000 0.0000000 0.2564000 0.2564000 0.2564000 0.0000000 0.0000000 0.0128000 0.2564000 0.2564000 0.2436000 0.0000000 0.0128000 0.0000000 0.2564000 0.2436000 0.2564000 0.0128000 0.0000000 0.0000000 0.2436000 0.2564000 0.2564000 0.0000000 0.0000000 0.0000000 0.2564000 0.2564000 0.2564000 0.0000000 0.0000000 0.0128000 0.2564000 0.2564000 0.2436000 0.0000000 0.0128000 0.0000000 0.2564000 0.2436000 0.2564000 0.0000000 0.0000000 0.0000000 0.2564000 0.2564000 0.2564000 0.0128000 0.0000000 0.0000000 0.2436000 0.2564000 0.2564000 0.0000000 0.0000000 0.0000000 0.2564000 0.2564000 0.2564000 0.0000000 0.0128000 0.0000000 0.2564000 0.2436000 0.2564000 0.0000000 0.0000000 0.0128000 0.2564000 0.2564000 0.2436000 0.0128000 0.0000000 0.0000000 0.2436000 0.2564000 0.2564000 tnons332 0.0000000 0.0000000 0.0000000 0.2564000 0.2564000 0.2564000 0.0000000 0.0128000 0.0000000 0.2564000 0.2436000 0.2564000 0.0128000 0.0000000 0.0000000 0.2436000 0.2564000 0.2564000 0.0000000 0.0000000 0.0128000 0.2564000 0.2564000 0.2436000 0.0128000 0.0000000 0.0000000 0.2436000 0.2564000 0.2564000 0.0000000 0.0128000 0.0000000 0.2564000 0.2436000 0.2564000 0.0000000 0.0000000 0.0000000 0.2564000 0.2564000 0.2564000 0.0000000 0.0000000 0.0128000 0.2564000 0.2564000 0.2436000 0.0128000 0.0000000 0.0000000 0.2436000 0.2564000 0.2564000 0.0000000 0.0128000 0.0000000 0.2564000 0.2436000 0.2564000 0.0000000 0.0000000 0.0128000 0.2564000 0.2564000 0.2436000 0.0000000 0.0000000 0.0000000 0.2564000 0.2564000 0.2564000 0.0000000 0.0000000 0.0128000 0.2564000 0.2564000 0.2436000 0.0000000 0.0128000 0.0000000 0.2564000 0.2436000 0.2564000 0.0128000 0.0000000 0.0000000 0.2436000 0.2564000 0.2564000 0.0000000 0.0000000 0.0000000 0.2564000 0.2564000 0.2564000 0.0000000 0.0000000 0.0128000 0.2564000 0.2564000 0.2436000 0.0000000 0.0128000 0.0000000 0.2564000 0.2436000 0.2564000 0.0000000 0.0000000 0.0000000 0.2564000 0.2564000 0.2564000 0.0128000 0.0000000 0.0000000 0.2436000 0.2564000 0.2564000 0.0000000 0.0000000 0.0000000 0.2564000 0.2564000 0.2564000 0.0000000 0.0128000 0.0000000 0.2564000 0.2436000 0.2564000 0.0000000 0.0000000 0.0128000 0.2564000 0.2564000 0.2436000 0.0128000 0.0000000 0.0000000 0.2436000 0.2564000 0.2564000 tnons341 0.0000000 0.0000000 0.0000000 0.2566000 0.2566000 0.2566000 0.0000000 0.0132000 0.0000000 0.2566000 0.2434000 0.2566000 0.0132000 0.0000000 0.0000000 0.2434000 0.2566000 0.2566000 0.0000000 0.0000000 0.0132000 0.2566000 0.2566000 0.2434000 0.0132000 0.0000000 0.0000000 0.2434000 0.2566000 0.2566000 0.0000000 0.0132000 0.0000000 0.2566000 0.2434000 0.2566000 0.0000000 0.0000000 0.0000000 0.2566000 0.2566000 0.2566000 0.0000000 0.0000000 0.0132000 0.2566000 0.2566000 0.2434000 0.0132000 0.0000000 0.0000000 0.2434000 0.2566000 0.2566000 0.0000000 0.0132000 0.0000000 0.2566000 0.2434000 0.2566000 0.0000000 0.0000000 0.0132000 0.2566000 0.2566000 0.2434000 0.0000000 0.0000000 0.0000000 0.2566000 0.2566000 0.2566000 0.0000000 0.0000000 0.0132000 0.2566000 0.2566000 0.2434000 0.0000000 0.0132000 0.0000000 0.2566000 0.2434000 0.2566000 0.0132000 0.0000000 0.0000000 0.2434000 0.2566000 0.2566000 0.0000000 0.0000000 0.0000000 0.2566000 0.2566000 0.2566000 0.0000000 0.0000000 0.0132000 0.2566000 0.2566000 0.2434000 0.0000000 0.0132000 0.0000000 0.2566000 0.2434000 0.2566000 0.0000000 0.0000000 0.0000000 0.2566000 0.2566000 0.2566000 0.0132000 0.0000000 0.0000000 0.2434000 0.2566000 0.2566000 0.0000000 0.0000000 0.0000000 0.2566000 0.2566000 0.2566000 0.0000000 0.0132000 0.0000000 0.2566000 0.2434000 0.2566000 0.0000000 0.0000000 0.0132000 0.2566000 0.2566000 0.2434000 0.0132000 0.0000000 0.0000000 0.2434000 0.2566000 0.2566000 tnons342 0.0000000 0.0000000 0.0000000 0.2566000 0.2566000 0.2566000 0.0000000 0.0132000 0.0000000 0.2566000 0.2434000 0.2566000 0.0132000 0.0000000 0.0000000 0.2434000 0.2566000 0.2566000 0.0000000 0.0000000 0.0132000 0.2566000 0.2566000 0.2434000 0.0132000 0.0000000 0.0000000 0.2434000 0.2566000 0.2566000 0.0000000 0.0132000 0.0000000 0.2566000 0.2434000 0.2566000 0.0000000 0.0000000 0.0000000 0.2566000 0.2566000 0.2566000 0.0000000 0.0000000 0.0132000 0.2566000 0.2566000 0.2434000 0.0132000 0.0000000 0.0000000 0.2434000 0.2566000 0.2566000 0.0000000 0.0132000 0.0000000 0.2566000 0.2434000 0.2566000 0.0000000 0.0000000 0.0132000 0.2566000 0.2566000 0.2434000 0.0000000 0.0000000 0.0000000 0.2566000 0.2566000 0.2566000 0.0000000 0.0000000 0.0132000 0.2566000 0.2566000 0.2434000 0.0000000 0.0132000 0.0000000 0.2566000 0.2434000 0.2566000 0.0132000 0.0000000 0.0000000 0.2434000 0.2566000 0.2566000 0.0000000 0.0000000 0.0000000 0.2566000 0.2566000 0.2566000 0.0000000 0.0000000 0.0132000 0.2566000 0.2566000 0.2434000 0.0000000 0.0132000 0.0000000 0.2566000 0.2434000 0.2566000 0.0000000 0.0000000 0.0000000 0.2566000 0.2566000 0.2566000 0.0132000 0.0000000 0.0000000 0.2434000 0.2566000 0.2566000 0.0000000 0.0000000 0.0000000 0.2566000 0.2566000 0.2566000 0.0000000 0.0132000 0.0000000 0.2566000 0.2434000 0.2566000 0.0000000 0.0000000 0.0132000 0.2566000 0.2566000 0.2434000 0.0132000 0.0000000 0.0000000 0.2434000 0.2566000 0.2566000 tnons351 0.0000000 0.0000000 0.0000000 0.2568000 0.2568000 0.2568000 0.0000000 0.0136000 0.0000000 0.2568000 0.2432000 0.2568000 0.0136000 0.0000000 0.0000000 0.2432000 0.2568000 0.2568000 0.0000000 0.0000000 0.0136000 0.2568000 0.2568000 0.2432000 0.0136000 0.0000000 0.0000000 0.2432000 0.2568000 0.2568000 0.0000000 0.0136000 0.0000000 0.2568000 0.2432000 0.2568000 0.0000000 0.0000000 0.0000000 0.2568000 0.2568000 0.2568000 0.0000000 0.0000000 0.0136000 0.2568000 0.2568000 0.2432000 0.0136000 0.0000000 0.0000000 0.2432000 0.2568000 0.2568000 0.0000000 0.0136000 0.0000000 0.2568000 0.2432000 0.2568000 0.0000000 0.0000000 0.0136000 0.2568000 0.2568000 0.2432000 0.0000000 0.0000000 0.0000000 0.2568000 0.2568000 0.2568000 0.0000000 0.0000000 0.0136000 0.2568000 0.2568000 0.2432000 0.0000000 0.0136000 0.0000000 0.2568000 0.2432000 0.2568000 0.0136000 0.0000000 0.0000000 0.2432000 0.2568000 0.2568000 0.0000000 0.0000000 0.0000000 0.2568000 0.2568000 0.2568000 0.0000000 0.0000000 0.0136000 0.2568000 0.2568000 0.2432000 0.0000000 0.0136000 0.0000000 0.2568000 0.2432000 0.2568000 0.0000000 0.0000000 0.0000000 0.2568000 0.2568000 0.2568000 0.0136000 0.0000000 0.0000000 0.2432000 0.2568000 0.2568000 0.0000000 0.0000000 0.0000000 0.2568000 0.2568000 0.2568000 0.0000000 0.0136000 0.0000000 0.2568000 0.2432000 0.2568000 0.0000000 0.0000000 0.0136000 0.2568000 0.2568000 0.2432000 0.0136000 0.0000000 0.0000000 0.2432000 0.2568000 0.2568000 tnons352 0.0000000 0.0000000 0.0000000 0.2568000 0.2568000 0.2568000 0.0000000 0.0136000 0.0000000 0.2568000 0.2432000 0.2568000 0.0136000 0.0000000 0.0000000 0.2432000 0.2568000 0.2568000 0.0000000 0.0000000 0.0136000 0.2568000 0.2568000 0.2432000 0.0136000 0.0000000 0.0000000 0.2432000 0.2568000 0.2568000 0.0000000 0.0136000 0.0000000 0.2568000 0.2432000 0.2568000 0.0000000 0.0000000 0.0000000 0.2568000 0.2568000 0.2568000 0.0000000 0.0000000 0.0136000 0.2568000 0.2568000 0.2432000 0.0136000 0.0000000 0.0000000 0.2432000 0.2568000 0.2568000 0.0000000 0.0136000 0.0000000 0.2568000 0.2432000 0.2568000 0.0000000 0.0000000 0.0136000 0.2568000 0.2568000 0.2432000 0.0000000 0.0000000 0.0000000 0.2568000 0.2568000 0.2568000 0.0000000 0.0000000 0.0136000 0.2568000 0.2568000 0.2432000 0.0000000 0.0136000 0.0000000 0.2568000 0.2432000 0.2568000 0.0136000 0.0000000 0.0000000 0.2432000 0.2568000 0.2568000 0.0000000 0.0000000 0.0000000 0.2568000 0.2568000 0.2568000 0.0000000 0.0000000 0.0136000 0.2568000 0.2568000 0.2432000 0.0000000 0.0136000 0.0000000 0.2568000 0.2432000 0.2568000 0.0000000 0.0000000 0.0000000 0.2568000 0.2568000 0.2568000 0.0136000 0.0000000 0.0000000 0.2432000 0.2568000 0.2568000 0.0000000 0.0000000 0.0000000 0.2568000 0.2568000 0.2568000 0.0000000 0.0136000 0.0000000 0.2568000 0.2432000 0.2568000 0.0000000 0.0000000 0.0136000 0.2568000 0.2568000 0.2432000 0.0136000 0.0000000 0.0000000 0.2432000 0.2568000 0.2568000 tnons361 0.0000000 0.0000000 0.0000000 0.2570000 0.2570000 0.2570000 0.0000000 0.0140000 0.0000000 0.2570000 0.2430000 0.2570000 0.0140000 0.0000000 0.0000000 0.2430000 0.2570000 0.2570000 0.0000000 0.0000000 0.0140000 0.2570000 0.2570000 0.2430000 0.0140000 0.0000000 0.0000000 0.2430000 0.2570000 0.2570000 0.0000000 0.0140000 0.0000000 0.2570000 0.2430000 0.2570000 0.0000000 0.0000000 0.0000000 0.2570000 0.2570000 0.2570000 0.0000000 0.0000000 0.0140000 0.2570000 0.2570000 0.2430000 0.0140000 0.0000000 0.0000000 0.2430000 0.2570000 0.2570000 0.0000000 0.0140000 0.0000000 0.2570000 0.2430000 0.2570000 0.0000000 0.0000000 0.0140000 0.2570000 0.2570000 0.2430000 0.0000000 0.0000000 0.0000000 0.2570000 0.2570000 0.2570000 0.0000000 0.0000000 0.0140000 0.2570000 0.2570000 0.2430000 0.0000000 0.0140000 0.0000000 0.2570000 0.2430000 0.2570000 0.0140000 0.0000000 0.0000000 0.2430000 0.2570000 0.2570000 0.0000000 0.0000000 0.0000000 0.2570000 0.2570000 0.2570000 0.0000000 0.0000000 0.0140000 0.2570000 0.2570000 0.2430000 0.0000000 0.0140000 0.0000000 0.2570000 0.2430000 0.2570000 0.0000000 0.0000000 0.0000000 0.2570000 0.2570000 0.2570000 0.0140000 0.0000000 0.0000000 0.2430000 0.2570000 0.2570000 0.0000000 0.0000000 0.0000000 0.2570000 0.2570000 0.2570000 0.0000000 0.0140000 0.0000000 0.2570000 0.2430000 0.2570000 0.0000000 0.0000000 0.0140000 0.2570000 0.2570000 0.2430000 0.0140000 0.0000000 0.0000000 0.2430000 0.2570000 0.2570000 tnons362 0.0000000 0.0000000 0.0000000 0.2570000 0.2570000 0.2570000 0.0000000 0.0140000 0.0000000 0.2570000 0.2430000 0.2570000 0.0140000 0.0000000 0.0000000 0.2430000 0.2570000 0.2570000 0.0000000 0.0000000 0.0140000 0.2570000 0.2570000 0.2430000 0.0140000 0.0000000 0.0000000 0.2430000 0.2570000 0.2570000 0.0000000 0.0140000 0.0000000 0.2570000 0.2430000 0.2570000 0.0000000 0.0000000 0.0000000 0.2570000 0.2570000 0.2570000 0.0000000 0.0000000 0.0140000 0.2570000 0.2570000 0.2430000 0.0140000 0.0000000 0.0000000 0.2430000 0.2570000 0.2570000 0.0000000 0.0140000 0.0000000 0.2570000 0.2430000 0.2570000 0.0000000 0.0000000 0.0140000 0.2570000 0.2570000 0.2430000 0.0000000 0.0000000 0.0000000 0.2570000 0.2570000 0.2570000 0.0000000 0.0000000 0.0140000 0.2570000 0.2570000 0.2430000 0.0000000 0.0140000 0.0000000 0.2570000 0.2430000 0.2570000 0.0140000 0.0000000 0.0000000 0.2430000 0.2570000 0.2570000 0.0000000 0.0000000 0.0000000 0.2570000 0.2570000 0.2570000 0.0000000 0.0000000 0.0140000 0.2570000 0.2570000 0.2430000 0.0000000 0.0140000 0.0000000 0.2570000 0.2430000 0.2570000 0.0000000 0.0000000 0.0000000 0.2570000 0.2570000 0.2570000 0.0140000 0.0000000 0.0000000 0.2430000 0.2570000 0.2570000 0.0000000 0.0000000 0.0000000 0.2570000 0.2570000 0.2570000 0.0000000 0.0140000 0.0000000 0.2570000 0.2430000 0.2570000 0.0000000 0.0000000 0.0140000 0.2570000 0.2570000 0.2430000 0.0140000 0.0000000 0.0000000 0.2430000 0.2570000 0.2570000 tnons371 0.0000000 0.0000000 0.0000000 0.2572000 0.2572000 0.2572000 0.0000000 0.0144000 0.0000000 0.2572000 0.2428000 0.2572000 0.0144000 0.0000000 0.0000000 0.2428000 0.2572000 0.2572000 0.0000000 0.0000000 0.0144000 0.2572000 0.2572000 0.2428000 0.0144000 0.0000000 0.0000000 0.2428000 0.2572000 0.2572000 0.0000000 0.0144000 0.0000000 0.2572000 0.2428000 0.2572000 0.0000000 0.0000000 0.0000000 0.2572000 0.2572000 0.2572000 0.0000000 0.0000000 0.0144000 0.2572000 0.2572000 0.2428000 0.0144000 0.0000000 0.0000000 0.2428000 0.2572000 0.2572000 0.0000000 0.0144000 0.0000000 0.2572000 0.2428000 0.2572000 0.0000000 0.0000000 0.0144000 0.2572000 0.2572000 0.2428000 0.0000000 0.0000000 0.0000000 0.2572000 0.2572000 0.2572000 0.0000000 0.0000000 0.0144000 0.2572000 0.2572000 0.2428000 0.0000000 0.0144000 0.0000000 0.2572000 0.2428000 0.2572000 0.0144000 0.0000000 0.0000000 0.2428000 0.2572000 0.2572000 0.0000000 0.0000000 0.0000000 0.2572000 0.2572000 0.2572000 0.0000000 0.0000000 0.0144000 0.2572000 0.2572000 0.2428000 0.0000000 0.0144000 0.0000000 0.2572000 0.2428000 0.2572000 0.0000000 0.0000000 0.0000000 0.2572000 0.2572000 0.2572000 0.0144000 0.0000000 0.0000000 0.2428000 0.2572000 0.2572000 0.0000000 0.0000000 0.0000000 0.2572000 0.2572000 0.2572000 0.0000000 0.0144000 0.0000000 0.2572000 0.2428000 0.2572000 0.0000000 0.0000000 0.0144000 0.2572000 0.2572000 0.2428000 0.0144000 0.0000000 0.0000000 0.2428000 0.2572000 0.2572000 tnons372 0.0000000 0.0000000 0.0000000 0.2572000 0.2572000 0.2572000 0.0000000 0.0144000 0.0000000 0.2572000 0.2428000 0.2572000 0.0144000 0.0000000 0.0000000 0.2428000 0.2572000 0.2572000 0.0000000 0.0000000 0.0144000 0.2572000 0.2572000 0.2428000 0.0144000 0.0000000 0.0000000 0.2428000 0.2572000 0.2572000 0.0000000 0.0144000 0.0000000 0.2572000 0.2428000 0.2572000 0.0000000 0.0000000 0.0000000 0.2572000 0.2572000 0.2572000 0.0000000 0.0000000 0.0144000 0.2572000 0.2572000 0.2428000 0.0144000 0.0000000 0.0000000 0.2428000 0.2572000 0.2572000 0.0000000 0.0144000 0.0000000 0.2572000 0.2428000 0.2572000 0.0000000 0.0000000 0.0144000 0.2572000 0.2572000 0.2428000 0.0000000 0.0000000 0.0000000 0.2572000 0.2572000 0.2572000 0.0000000 0.0000000 0.0144000 0.2572000 0.2572000 0.2428000 0.0000000 0.0144000 0.0000000 0.2572000 0.2428000 0.2572000 0.0144000 0.0000000 0.0000000 0.2428000 0.2572000 0.2572000 0.0000000 0.0000000 0.0000000 0.2572000 0.2572000 0.2572000 0.0000000 0.0000000 0.0144000 0.2572000 0.2572000 0.2428000 0.0000000 0.0144000 0.0000000 0.2572000 0.2428000 0.2572000 0.0000000 0.0000000 0.0000000 0.2572000 0.2572000 0.2572000 0.0144000 0.0000000 0.0000000 0.2428000 0.2572000 0.2572000 0.0000000 0.0000000 0.0000000 0.2572000 0.2572000 0.2572000 0.0000000 0.0144000 0.0000000 0.2572000 0.2428000 0.2572000 0.0000000 0.0000000 0.0144000 0.2572000 0.2572000 0.2428000 0.0144000 0.0000000 0.0000000 0.2428000 0.2572000 0.2572000 tnons381 0.0000000 0.0000000 0.0000000 0.2574000 0.2574000 0.2574000 0.0000000 0.0148000 0.0000000 0.2574000 0.2426000 0.2574000 0.0148000 0.0000000 0.0000000 0.2426000 0.2574000 0.2574000 0.0000000 0.0000000 0.0148000 0.2574000 0.2574000 0.2426000 0.0148000 0.0000000 0.0000000 0.2426000 0.2574000 0.2574000 0.0000000 0.0148000 0.0000000 0.2574000 0.2426000 0.2574000 0.0000000 0.0000000 0.0000000 0.2574000 0.2574000 0.2574000 0.0000000 0.0000000 0.0148000 0.2574000 0.2574000 0.2426000 0.0148000 0.0000000 0.0000000 0.2426000 0.2574000 0.2574000 0.0000000 0.0148000 0.0000000 0.2574000 0.2426000 0.2574000 0.0000000 0.0000000 0.0148000 0.2574000 0.2574000 0.2426000 0.0000000 0.0000000 0.0000000 0.2574000 0.2574000 0.2574000 0.0000000 0.0000000 0.0148000 0.2574000 0.2574000 0.2426000 0.0000000 0.0148000 0.0000000 0.2574000 0.2426000 0.2574000 0.0148000 0.0000000 0.0000000 0.2426000 0.2574000 0.2574000 0.0000000 0.0000000 0.0000000 0.2574000 0.2574000 0.2574000 0.0000000 0.0000000 0.0148000 0.2574000 0.2574000 0.2426000 0.0000000 0.0148000 0.0000000 0.2574000 0.2426000 0.2574000 0.0000000 0.0000000 0.0000000 0.2574000 0.2574000 0.2574000 0.0148000 0.0000000 0.0000000 0.2426000 0.2574000 0.2574000 0.0000000 0.0000000 0.0000000 0.2574000 0.2574000 0.2574000 0.0000000 0.0148000 0.0000000 0.2574000 0.2426000 0.2574000 0.0000000 0.0000000 0.0148000 0.2574000 0.2574000 0.2426000 0.0148000 0.0000000 0.0000000 0.2426000 0.2574000 0.2574000 tnons382 0.0000000 0.0000000 0.0000000 0.2574000 0.2574000 0.2574000 0.0000000 0.0148000 0.0000000 0.2574000 0.2426000 0.2574000 0.0148000 0.0000000 0.0000000 0.2426000 0.2574000 0.2574000 0.0000000 0.0000000 0.0148000 0.2574000 0.2574000 0.2426000 0.0148000 0.0000000 0.0000000 0.2426000 0.2574000 0.2574000 0.0000000 0.0148000 0.0000000 0.2574000 0.2426000 0.2574000 0.0000000 0.0000000 0.0000000 0.2574000 0.2574000 0.2574000 0.0000000 0.0000000 0.0148000 0.2574000 0.2574000 0.2426000 0.0148000 0.0000000 0.0000000 0.2426000 0.2574000 0.2574000 0.0000000 0.0148000 0.0000000 0.2574000 0.2426000 0.2574000 0.0000000 0.0000000 0.0148000 0.2574000 0.2574000 0.2426000 0.0000000 0.0000000 0.0000000 0.2574000 0.2574000 0.2574000 0.0000000 0.0000000 0.0148000 0.2574000 0.2574000 0.2426000 0.0000000 0.0148000 0.0000000 0.2574000 0.2426000 0.2574000 0.0148000 0.0000000 0.0000000 0.2426000 0.2574000 0.2574000 0.0000000 0.0000000 0.0000000 0.2574000 0.2574000 0.2574000 0.0000000 0.0000000 0.0148000 0.2574000 0.2574000 0.2426000 0.0000000 0.0148000 0.0000000 0.2574000 0.2426000 0.2574000 0.0000000 0.0000000 0.0000000 0.2574000 0.2574000 0.2574000 0.0148000 0.0000000 0.0000000 0.2426000 0.2574000 0.2574000 0.0000000 0.0000000 0.0000000 0.2574000 0.2574000 0.2574000 0.0000000 0.0148000 0.0000000 0.2574000 0.2426000 0.2574000 0.0000000 0.0000000 0.0148000 0.2574000 0.2574000 0.2426000 0.0148000 0.0000000 0.0000000 0.2426000 0.2574000 0.2574000 tnons391 0.0000000 0.0000000 0.0000000 0.2576000 0.2576000 0.2576000 0.0000000 0.0152000 0.0000000 0.2576000 0.2424000 0.2576000 0.0152000 0.0000000 0.0000000 0.2424000 0.2576000 0.2576000 0.0000000 0.0000000 0.0152000 0.2576000 0.2576000 0.2424000 0.0152000 0.0000000 0.0000000 0.2424000 0.2576000 0.2576000 0.0000000 0.0152000 0.0000000 0.2576000 0.2424000 0.2576000 0.0000000 0.0000000 0.0000000 0.2576000 0.2576000 0.2576000 0.0000000 0.0000000 0.0152000 0.2576000 0.2576000 0.2424000 0.0152000 0.0000000 0.0000000 0.2424000 0.2576000 0.2576000 0.0000000 0.0152000 0.0000000 0.2576000 0.2424000 0.2576000 0.0000000 0.0000000 0.0152000 0.2576000 0.2576000 0.2424000 0.0000000 0.0000000 0.0000000 0.2576000 0.2576000 0.2576000 0.0000000 0.0000000 0.0152000 0.2576000 0.2576000 0.2424000 0.0000000 0.0152000 0.0000000 0.2576000 0.2424000 0.2576000 0.0152000 0.0000000 0.0000000 0.2424000 0.2576000 0.2576000 0.0000000 0.0000000 0.0000000 0.2576000 0.2576000 0.2576000 0.0000000 0.0000000 0.0152000 0.2576000 0.2576000 0.2424000 0.0000000 0.0152000 0.0000000 0.2576000 0.2424000 0.2576000 0.0000000 0.0000000 0.0000000 0.2576000 0.2576000 0.2576000 0.0152000 0.0000000 0.0000000 0.2424000 0.2576000 0.2576000 0.0000000 0.0000000 0.0000000 0.2576000 0.2576000 0.2576000 0.0000000 0.0152000 0.0000000 0.2576000 0.2424000 0.2576000 0.0000000 0.0000000 0.0152000 0.2576000 0.2576000 0.2424000 0.0152000 0.0000000 0.0000000 0.2424000 0.2576000 0.2576000 tnons392 0.0000000 0.0000000 0.0000000 0.2576000 0.2576000 0.2576000 0.0000000 0.0152000 0.0000000 0.2576000 0.2424000 0.2576000 0.0152000 0.0000000 0.0000000 0.2424000 0.2576000 0.2576000 0.0000000 0.0000000 0.0152000 0.2576000 0.2576000 0.2424000 0.0152000 0.0000000 0.0000000 0.2424000 0.2576000 0.2576000 0.0000000 0.0152000 0.0000000 0.2576000 0.2424000 0.2576000 0.0000000 0.0000000 0.0000000 0.2576000 0.2576000 0.2576000 0.0000000 0.0000000 0.0152000 0.2576000 0.2576000 0.2424000 0.0152000 0.0000000 0.0000000 0.2424000 0.2576000 0.2576000 0.0000000 0.0152000 0.0000000 0.2576000 0.2424000 0.2576000 0.0000000 0.0000000 0.0152000 0.2576000 0.2576000 0.2424000 0.0000000 0.0000000 0.0000000 0.2576000 0.2576000 0.2576000 0.0000000 0.0000000 0.0152000 0.2576000 0.2576000 0.2424000 0.0000000 0.0152000 0.0000000 0.2576000 0.2424000 0.2576000 0.0152000 0.0000000 0.0000000 0.2424000 0.2576000 0.2576000 0.0000000 0.0000000 0.0000000 0.2576000 0.2576000 0.2576000 0.0000000 0.0000000 0.0152000 0.2576000 0.2576000 0.2424000 0.0000000 0.0152000 0.0000000 0.2576000 0.2424000 0.2576000 0.0000000 0.0000000 0.0000000 0.2576000 0.2576000 0.2576000 0.0152000 0.0000000 0.0000000 0.2424000 0.2576000 0.2576000 0.0000000 0.0000000 0.0000000 0.2576000 0.2576000 0.2576000 0.0000000 0.0152000 0.0000000 0.2576000 0.2424000 0.2576000 0.0000000 0.0000000 0.0152000 0.2576000 0.2576000 0.2424000 0.0152000 0.0000000 0.0000000 0.2424000 0.2576000 0.2576000 tnons401 0.0000000 0.0000000 0.0000000 0.2578000 0.2578000 0.2578000 0.0000000 0.0156000 0.0000000 0.2578000 0.2422000 0.2578000 0.0156000 0.0000000 0.0000000 0.2422000 0.2578000 0.2578000 0.0000000 0.0000000 0.0156000 0.2578000 0.2578000 0.2422000 0.0156000 0.0000000 0.0000000 0.2422000 0.2578000 0.2578000 0.0000000 0.0156000 0.0000000 0.2578000 0.2422000 0.2578000 0.0000000 0.0000000 0.0000000 0.2578000 0.2578000 0.2578000 0.0000000 0.0000000 0.0156000 0.2578000 0.2578000 0.2422000 0.0156000 0.0000000 0.0000000 0.2422000 0.2578000 0.2578000 0.0000000 0.0156000 0.0000000 0.2578000 0.2422000 0.2578000 0.0000000 0.0000000 0.0156000 0.2578000 0.2578000 0.2422000 0.0000000 0.0000000 0.0000000 0.2578000 0.2578000 0.2578000 0.0000000 0.0000000 0.0156000 0.2578000 0.2578000 0.2422000 0.0000000 0.0156000 0.0000000 0.2578000 0.2422000 0.2578000 0.0156000 0.0000000 0.0000000 0.2422000 0.2578000 0.2578000 0.0000000 0.0000000 0.0000000 0.2578000 0.2578000 0.2578000 0.0000000 0.0000000 0.0156000 0.2578000 0.2578000 0.2422000 0.0000000 0.0156000 0.0000000 0.2578000 0.2422000 0.2578000 0.0000000 0.0000000 0.0000000 0.2578000 0.2578000 0.2578000 0.0156000 0.0000000 0.0000000 0.2422000 0.2578000 0.2578000 0.0000000 0.0000000 0.0000000 0.2578000 0.2578000 0.2578000 0.0000000 0.0156000 0.0000000 0.2578000 0.2422000 0.2578000 0.0000000 0.0000000 0.0156000 0.2578000 0.2578000 0.2422000 0.0156000 0.0000000 0.0000000 0.2422000 0.2578000 0.2578000 tnons402 0.0000000 0.0000000 0.0000000 0.2578000 0.2578000 0.2578000 0.0000000 0.0156000 0.0000000 0.2578000 0.2422000 0.2578000 0.0156000 0.0000000 0.0000000 0.2422000 0.2578000 0.2578000 0.0000000 0.0000000 0.0156000 0.2578000 0.2578000 0.2422000 0.0156000 0.0000000 0.0000000 0.2422000 0.2578000 0.2578000 0.0000000 0.0156000 0.0000000 0.2578000 0.2422000 0.2578000 0.0000000 0.0000000 0.0000000 0.2578000 0.2578000 0.2578000 0.0000000 0.0000000 0.0156000 0.2578000 0.2578000 0.2422000 0.0156000 0.0000000 0.0000000 0.2422000 0.2578000 0.2578000 0.0000000 0.0156000 0.0000000 0.2578000 0.2422000 0.2578000 0.0000000 0.0000000 0.0156000 0.2578000 0.2578000 0.2422000 0.0000000 0.0000000 0.0000000 0.2578000 0.2578000 0.2578000 0.0000000 0.0000000 0.0156000 0.2578000 0.2578000 0.2422000 0.0000000 0.0156000 0.0000000 0.2578000 0.2422000 0.2578000 0.0156000 0.0000000 0.0000000 0.2422000 0.2578000 0.2578000 0.0000000 0.0000000 0.0000000 0.2578000 0.2578000 0.2578000 0.0000000 0.0000000 0.0156000 0.2578000 0.2578000 0.2422000 0.0000000 0.0156000 0.0000000 0.2578000 0.2422000 0.2578000 0.0000000 0.0000000 0.0000000 0.2578000 0.2578000 0.2578000 0.0156000 0.0000000 0.0000000 0.2422000 0.2578000 0.2578000 0.0000000 0.0000000 0.0000000 0.2578000 0.2578000 0.2578000 0.0000000 0.0156000 0.0000000 0.2578000 0.2422000 0.2578000 0.0000000 0.0000000 0.0156000 0.2578000 0.2578000 0.2422000 0.0156000 0.0000000 0.0000000 0.2422000 0.2578000 0.2578000 tnons411 0.0000000 0.0000000 0.0000000 0.2580000 0.2580000 0.2580000 0.0000000 0.0160000 0.0000000 0.2580000 0.2420000 0.2580000 0.0160000 0.0000000 0.0000000 0.2420000 0.2580000 0.2580000 0.0000000 0.0000000 0.0160000 0.2580000 0.2580000 0.2420000 0.0160000 0.0000000 0.0000000 0.2420000 0.2580000 0.2580000 0.0000000 0.0160000 0.0000000 0.2580000 0.2420000 0.2580000 0.0000000 0.0000000 0.0000000 0.2580000 0.2580000 0.2580000 0.0000000 0.0000000 0.0160000 0.2580000 0.2580000 0.2420000 0.0160000 0.0000000 0.0000000 0.2420000 0.2580000 0.2580000 0.0000000 0.0160000 0.0000000 0.2580000 0.2420000 0.2580000 0.0000000 0.0000000 0.0160000 0.2580000 0.2580000 0.2420000 0.0000000 0.0000000 0.0000000 0.2580000 0.2580000 0.2580000 0.0000000 0.0000000 0.0160000 0.2580000 0.2580000 0.2420000 0.0000000 0.0160000 0.0000000 0.2580000 0.2420000 0.2580000 0.0160000 0.0000000 0.0000000 0.2420000 0.2580000 0.2580000 0.0000000 0.0000000 0.0000000 0.2580000 0.2580000 0.2580000 0.0000000 0.0000000 0.0160000 0.2580000 0.2580000 0.2420000 0.0000000 0.0160000 0.0000000 0.2580000 0.2420000 0.2580000 0.0000000 0.0000000 0.0000000 0.2580000 0.2580000 0.2580000 0.0160000 0.0000000 0.0000000 0.2420000 0.2580000 0.2580000 0.0000000 0.0000000 0.0000000 0.2580000 0.2580000 0.2580000 0.0000000 0.0160000 0.0000000 0.2580000 0.2420000 0.2580000 0.0000000 0.0000000 0.0160000 0.2580000 0.2580000 0.2420000 0.0160000 0.0000000 0.0000000 0.2420000 0.2580000 0.2580000 tnons412 0.0000000 0.0000000 0.0000000 0.2580000 0.2580000 0.2580000 0.0000000 0.0160000 0.0000000 0.2580000 0.2420000 0.2580000 0.0160000 0.0000000 0.0000000 0.2420000 0.2580000 0.2580000 0.0000000 0.0000000 0.0160000 0.2580000 0.2580000 0.2420000 0.0160000 0.0000000 0.0000000 0.2420000 0.2580000 0.2580000 0.0000000 0.0160000 0.0000000 0.2580000 0.2420000 0.2580000 0.0000000 0.0000000 0.0000000 0.2580000 0.2580000 0.2580000 0.0000000 0.0000000 0.0160000 0.2580000 0.2580000 0.2420000 0.0160000 0.0000000 0.0000000 0.2420000 0.2580000 0.2580000 0.0000000 0.0160000 0.0000000 0.2580000 0.2420000 0.2580000 0.0000000 0.0000000 0.0160000 0.2580000 0.2580000 0.2420000 0.0000000 0.0000000 0.0000000 0.2580000 0.2580000 0.2580000 0.0000000 0.0000000 0.0160000 0.2580000 0.2580000 0.2420000 0.0000000 0.0160000 0.0000000 0.2580000 0.2420000 0.2580000 0.0160000 0.0000000 0.0000000 0.2420000 0.2580000 0.2580000 0.0000000 0.0000000 0.0000000 0.2580000 0.2580000 0.2580000 0.0000000 0.0000000 0.0160000 0.2580000 0.2580000 0.2420000 0.0000000 0.0160000 0.0000000 0.2580000 0.2420000 0.2580000 0.0000000 0.0000000 0.0000000 0.2580000 0.2580000 0.2580000 0.0160000 0.0000000 0.0000000 0.2420000 0.2580000 0.2580000 0.0000000 0.0000000 0.0000000 0.2580000 0.2580000 0.2580000 0.0000000 0.0160000 0.0000000 0.2580000 0.2420000 0.2580000 0.0000000 0.0000000 0.0160000 0.2580000 0.2580000 0.2420000 0.0160000 0.0000000 0.0000000 0.2420000 0.2580000 0.2580000 tnons421 0.0000000 0.0000000 0.0000000 0.2582000 0.2582000 0.2582000 0.0000000 0.0164000 0.0000000 0.2582000 0.2418000 0.2582000 0.0164000 -0.0000000 0.0000000 0.2418000 0.2582000 0.2582000 0.0000000 -0.0000000 0.0164000 0.2582000 0.2582000 0.2418000 0.0164000 0.0000000 0.0000000 0.2418000 0.2582000 0.2582000 0.0000000 0.0164000 0.0000000 0.2582000 0.2418000 0.2582000 0.0000000 -0.0000000 0.0000000 0.2582000 0.2582000 0.2582000 0.0000000 -0.0000000 0.0164000 0.2582000 0.2582000 0.2418000 0.0164000 0.0000000 0.0000000 0.2418000 0.2582000 0.2582000 0.0000000 0.0164000 0.0000000 0.2582000 0.2418000 0.2582000 0.0000000 -0.0000000 0.0164000 0.2582000 0.2582000 0.2418000 0.0000000 -0.0000000 0.0000000 0.2582000 0.2582000 0.2582000 0.0000000 0.0000000 0.0164000 0.2582000 0.2582000 0.2418000 0.0000000 0.0164000 0.0000000 0.2582000 0.2418000 0.2582000 0.0164000 -0.0000000 0.0000000 0.2418000 0.2582000 0.2582000 0.0000000 -0.0000000 0.0000000 0.2582000 0.2582000 0.2582000 0.0000000 0.0000000 0.0164000 0.2582000 0.2582000 0.2418000 0.0000000 0.0164000 0.0000000 0.2582000 0.2418000 0.2582000 0.0000000 -0.0000000 0.0000000 0.2582000 0.2582000 0.2582000 0.0164000 -0.0000000 0.0000000 0.2418000 0.2582000 0.2582000 0.0000000 0.0000000 0.0000000 0.2582000 0.2582000 0.2582000 0.0000000 0.0164000 0.0000000 0.2582000 0.2418000 0.2582000 0.0000000 -0.0000000 0.0164000 0.2582000 0.2582000 0.2418000 0.0164000 -0.0000000 0.0000000 0.2418000 0.2582000 0.2582000 tnons422 0.0000000 0.0000000 0.0000000 0.2582000 0.2582000 0.2582000 0.0000000 0.0164000 0.0000000 0.2582000 0.2418000 0.2582000 0.0164000 -0.0000000 0.0000000 0.2418000 0.2582000 0.2582000 0.0000000 -0.0000000 0.0164000 0.2582000 0.2582000 0.2418000 0.0164000 0.0000000 0.0000000 0.2418000 0.2582000 0.2582000 0.0000000 0.0164000 0.0000000 0.2582000 0.2418000 0.2582000 0.0000000 -0.0000000 0.0000000 0.2582000 0.2582000 0.2582000 0.0000000 -0.0000000 0.0164000 0.2582000 0.2582000 0.2418000 0.0164000 0.0000000 0.0000000 0.2418000 0.2582000 0.2582000 0.0000000 0.0164000 0.0000000 0.2582000 0.2418000 0.2582000 0.0000000 -0.0000000 0.0164000 0.2582000 0.2582000 0.2418000 0.0000000 -0.0000000 0.0000000 0.2582000 0.2582000 0.2582000 0.0000000 0.0000000 0.0164000 0.2582000 0.2582000 0.2418000 0.0000000 0.0164000 0.0000000 0.2582000 0.2418000 0.2582000 0.0164000 -0.0000000 0.0000000 0.2418000 0.2582000 0.2582000 0.0000000 -0.0000000 0.0000000 0.2582000 0.2582000 0.2582000 0.0000000 0.0000000 0.0164000 0.2582000 0.2582000 0.2418000 0.0000000 0.0164000 0.0000000 0.2582000 0.2418000 0.2582000 0.0000000 -0.0000000 0.0000000 0.2582000 0.2582000 0.2582000 0.0164000 -0.0000000 0.0000000 0.2418000 0.2582000 0.2582000 0.0000000 0.0000000 0.0000000 0.2582000 0.2582000 0.2582000 0.0000000 0.0164000 0.0000000 0.2582000 0.2418000 0.2582000 0.0000000 -0.0000000 0.0164000 0.2582000 0.2582000 0.2418000 0.0164000 -0.0000000 0.0000000 0.2418000 0.2582000 0.2582000 tnons431 0.0000000 0.0000000 0.0000000 0.2584000 0.2584000 0.2584000 0.0000000 0.0168000 0.0000000 0.2584000 0.2416000 0.2584000 0.0168000 0.0000000 0.0000000 0.2416000 0.2584000 0.2584000 0.0000000 0.0000000 0.0168000 0.2584000 0.2584000 0.2416000 0.0168000 0.0000000 0.0000000 0.2416000 0.2584000 0.2584000 0.0000000 0.0168000 0.0000000 0.2584000 0.2416000 0.2584000 0.0000000 0.0000000 0.0000000 0.2584000 0.2584000 0.2584000 0.0000000 0.0000000 0.0168000 0.2584000 0.2584000 0.2416000 0.0168000 0.0000000 0.0000000 0.2416000 0.2584000 0.2584000 0.0000000 0.0168000 0.0000000 0.2584000 0.2416000 0.2584000 0.0000000 0.0000000 0.0168000 0.2584000 0.2584000 0.2416000 0.0000000 0.0000000 0.0000000 0.2584000 0.2584000 0.2584000 0.0000000 0.0000000 0.0168000 0.2584000 0.2584000 0.2416000 0.0000000 0.0168000 0.0000000 0.2584000 0.2416000 0.2584000 0.0168000 0.0000000 0.0000000 0.2416000 0.2584000 0.2584000 0.0000000 0.0000000 0.0000000 0.2584000 0.2584000 0.2584000 0.0000000 0.0000000 0.0168000 0.2584000 0.2584000 0.2416000 0.0000000 0.0168000 0.0000000 0.2584000 0.2416000 0.2584000 0.0000000 0.0000000 0.0000000 0.2584000 0.2584000 0.2584000 0.0168000 0.0000000 0.0000000 0.2416000 0.2584000 0.2584000 0.0000000 0.0000000 0.0000000 0.2584000 0.2584000 0.2584000 0.0000000 0.0168000 0.0000000 0.2584000 0.2416000 0.2584000 0.0000000 0.0000000 0.0168000 0.2584000 0.2584000 0.2416000 0.0168000 0.0000000 0.0000000 0.2416000 0.2584000 0.2584000 tnons432 0.0000000 0.0000000 0.0000000 0.2584000 0.2584000 0.2584000 0.0000000 0.0168000 0.0000000 0.2584000 0.2416000 0.2584000 0.0168000 0.0000000 0.0000000 0.2416000 0.2584000 0.2584000 0.0000000 0.0000000 0.0168000 0.2584000 0.2584000 0.2416000 0.0168000 0.0000000 0.0000000 0.2416000 0.2584000 0.2584000 0.0000000 0.0168000 0.0000000 0.2584000 0.2416000 0.2584000 0.0000000 0.0000000 0.0000000 0.2584000 0.2584000 0.2584000 0.0000000 0.0000000 0.0168000 0.2584000 0.2584000 0.2416000 0.0168000 0.0000000 0.0000000 0.2416000 0.2584000 0.2584000 0.0000000 0.0168000 0.0000000 0.2584000 0.2416000 0.2584000 0.0000000 0.0000000 0.0168000 0.2584000 0.2584000 0.2416000 0.0000000 0.0000000 0.0000000 0.2584000 0.2584000 0.2584000 0.0000000 0.0000000 0.0168000 0.2584000 0.2584000 0.2416000 0.0000000 0.0168000 0.0000000 0.2584000 0.2416000 0.2584000 0.0168000 0.0000000 0.0000000 0.2416000 0.2584000 0.2584000 0.0000000 0.0000000 0.0000000 0.2584000 0.2584000 0.2584000 0.0000000 0.0000000 0.0168000 0.2584000 0.2584000 0.2416000 0.0000000 0.0168000 0.0000000 0.2584000 0.2416000 0.2584000 0.0000000 0.0000000 0.0000000 0.2584000 0.2584000 0.2584000 0.0168000 0.0000000 0.0000000 0.2416000 0.2584000 0.2584000 0.0000000 0.0000000 0.0000000 0.2584000 0.2584000 0.2584000 0.0000000 0.0168000 0.0000000 0.2584000 0.2416000 0.2584000 0.0000000 0.0000000 0.0168000 0.2584000 0.2584000 0.2416000 0.0168000 0.0000000 0.0000000 0.2416000 0.2584000 0.2584000 tnons441 0.0000000 0.0000000 0.0000000 0.2586000 0.2586000 0.2586000 0.0000000 0.0172000 0.0000000 0.2586000 0.2414000 0.2586000 0.0172000 0.0000000 0.0000000 0.2414000 0.2586000 0.2586000 0.0000000 0.0000000 0.0172000 0.2586000 0.2586000 0.2414000 0.0172000 0.0000000 0.0000000 0.2414000 0.2586000 0.2586000 0.0000000 0.0172000 0.0000000 0.2586000 0.2414000 0.2586000 0.0000000 0.0000000 0.0000000 0.2586000 0.2586000 0.2586000 0.0000000 0.0000000 0.0172000 0.2586000 0.2586000 0.2414000 0.0172000 0.0000000 0.0000000 0.2414000 0.2586000 0.2586000 0.0000000 0.0172000 0.0000000 0.2586000 0.2414000 0.2586000 0.0000000 0.0000000 0.0172000 0.2586000 0.2586000 0.2414000 0.0000000 0.0000000 0.0000000 0.2586000 0.2586000 0.2586000 0.0000000 0.0000000 0.0172000 0.2586000 0.2586000 0.2414000 0.0000000 0.0172000 0.0000000 0.2586000 0.2414000 0.2586000 0.0172000 0.0000000 0.0000000 0.2414000 0.2586000 0.2586000 0.0000000 0.0000000 0.0000000 0.2586000 0.2586000 0.2586000 0.0000000 0.0000000 0.0172000 0.2586000 0.2586000 0.2414000 0.0000000 0.0172000 0.0000000 0.2586000 0.2414000 0.2586000 0.0000000 0.0000000 0.0000000 0.2586000 0.2586000 0.2586000 0.0172000 0.0000000 0.0000000 0.2414000 0.2586000 0.2586000 0.0000000 0.0000000 0.0000000 0.2586000 0.2586000 0.2586000 0.0000000 0.0172000 0.0000000 0.2586000 0.2414000 0.2586000 0.0000000 0.0000000 0.0172000 0.2586000 0.2586000 0.2414000 0.0172000 0.0000000 0.0000000 0.2414000 0.2586000 0.2586000 tnons442 0.0000000 0.0000000 0.0000000 0.2586000 0.2586000 0.2586000 0.0000000 0.0172000 0.0000000 0.2586000 0.2414000 0.2586000 0.0172000 0.0000000 0.0000000 0.2414000 0.2586000 0.2586000 0.0000000 0.0000000 0.0172000 0.2586000 0.2586000 0.2414000 0.0172000 0.0000000 0.0000000 0.2414000 0.2586000 0.2586000 0.0000000 0.0172000 0.0000000 0.2586000 0.2414000 0.2586000 0.0000000 0.0000000 0.0000000 0.2586000 0.2586000 0.2586000 0.0000000 0.0000000 0.0172000 0.2586000 0.2586000 0.2414000 0.0172000 0.0000000 0.0000000 0.2414000 0.2586000 0.2586000 0.0000000 0.0172000 0.0000000 0.2586000 0.2414000 0.2586000 0.0000000 0.0000000 0.0172000 0.2586000 0.2586000 0.2414000 0.0000000 0.0000000 0.0000000 0.2586000 0.2586000 0.2586000 0.0000000 0.0000000 0.0172000 0.2586000 0.2586000 0.2414000 0.0000000 0.0172000 0.0000000 0.2586000 0.2414000 0.2586000 0.0172000 0.0000000 0.0000000 0.2414000 0.2586000 0.2586000 0.0000000 0.0000000 0.0000000 0.2586000 0.2586000 0.2586000 0.0000000 0.0000000 0.0172000 0.2586000 0.2586000 0.2414000 0.0000000 0.0172000 0.0000000 0.2586000 0.2414000 0.2586000 0.0000000 0.0000000 0.0000000 0.2586000 0.2586000 0.2586000 0.0172000 0.0000000 0.0000000 0.2414000 0.2586000 0.2586000 0.0000000 0.0000000 0.0000000 0.2586000 0.2586000 0.2586000 0.0000000 0.0172000 0.0000000 0.2586000 0.2414000 0.2586000 0.0000000 0.0000000 0.0172000 0.2586000 0.2586000 0.2414000 0.0172000 0.0000000 0.0000000 0.2414000 0.2586000 0.2586000 tnons451 0.0000000 0.0000000 0.0000000 0.2588000 0.2588000 0.2588000 0.0000000 0.0176000 0.0000000 0.2588000 0.2412000 0.2588000 0.0176000 0.0000000 0.0000000 0.2412000 0.2588000 0.2588000 0.0000000 0.0000000 0.0176000 0.2588000 0.2588000 0.2412000 0.0176000 0.0000000 0.0000000 0.2412000 0.2588000 0.2588000 0.0000000 0.0176000 0.0000000 0.2588000 0.2412000 0.2588000 0.0000000 0.0000000 0.0000000 0.2588000 0.2588000 0.2588000 0.0000000 0.0000000 0.0176000 0.2588000 0.2588000 0.2412000 0.0176000 0.0000000 0.0000000 0.2412000 0.2588000 0.2588000 0.0000000 0.0176000 0.0000000 0.2588000 0.2412000 0.2588000 0.0000000 0.0000000 0.0176000 0.2588000 0.2588000 0.2412000 0.0000000 0.0000000 0.0000000 0.2588000 0.2588000 0.2588000 0.0000000 0.0000000 0.0176000 0.2588000 0.2588000 0.2412000 0.0000000 0.0176000 0.0000000 0.2588000 0.2412000 0.2588000 0.0176000 0.0000000 0.0000000 0.2412000 0.2588000 0.2588000 0.0000000 0.0000000 0.0000000 0.2588000 0.2588000 0.2588000 0.0000000 0.0000000 0.0176000 0.2588000 0.2588000 0.2412000 0.0000000 0.0176000 0.0000000 0.2588000 0.2412000 0.2588000 0.0000000 0.0000000 0.0000000 0.2588000 0.2588000 0.2588000 0.0176000 0.0000000 0.0000000 0.2412000 0.2588000 0.2588000 0.0000000 0.0000000 0.0000000 0.2588000 0.2588000 0.2588000 0.0000000 0.0176000 0.0000000 0.2588000 0.2412000 0.2588000 0.0000000 0.0000000 0.0176000 0.2588000 0.2588000 0.2412000 0.0176000 0.0000000 0.0000000 0.2412000 0.2588000 0.2588000 tnons452 0.0000000 0.0000000 0.0000000 0.2588000 0.2588000 0.2588000 0.0000000 0.0176000 0.0000000 0.2588000 0.2412000 0.2588000 0.0176000 0.0000000 0.0000000 0.2412000 0.2588000 0.2588000 0.0000000 0.0000000 0.0176000 0.2588000 0.2588000 0.2412000 0.0176000 0.0000000 0.0000000 0.2412000 0.2588000 0.2588000 0.0000000 0.0176000 0.0000000 0.2588000 0.2412000 0.2588000 0.0000000 0.0000000 0.0000000 0.2588000 0.2588000 0.2588000 0.0000000 0.0000000 0.0176000 0.2588000 0.2588000 0.2412000 0.0176000 0.0000000 0.0000000 0.2412000 0.2588000 0.2588000 0.0000000 0.0176000 0.0000000 0.2588000 0.2412000 0.2588000 0.0000000 0.0000000 0.0176000 0.2588000 0.2588000 0.2412000 0.0000000 0.0000000 0.0000000 0.2588000 0.2588000 0.2588000 0.0000000 0.0000000 0.0176000 0.2588000 0.2588000 0.2412000 0.0000000 0.0176000 0.0000000 0.2588000 0.2412000 0.2588000 0.0176000 0.0000000 0.0000000 0.2412000 0.2588000 0.2588000 0.0000000 0.0000000 0.0000000 0.2588000 0.2588000 0.2588000 0.0000000 0.0000000 0.0176000 0.2588000 0.2588000 0.2412000 0.0000000 0.0176000 0.0000000 0.2588000 0.2412000 0.2588000 0.0000000 0.0000000 0.0000000 0.2588000 0.2588000 0.2588000 0.0176000 0.0000000 0.0000000 0.2412000 0.2588000 0.2588000 0.0000000 0.0000000 0.0000000 0.2588000 0.2588000 0.2588000 0.0000000 0.0176000 0.0000000 0.2588000 0.2412000 0.2588000 0.0000000 0.0000000 0.0176000 0.2588000 0.2588000 0.2412000 0.0176000 0.0000000 0.0000000 0.2412000 0.2588000 0.2588000 tnons461 0.0000000 0.0000000 0.0000000 0.2590000 0.2590000 0.2590000 0.0000000 0.0180000 0.0000000 0.2590000 0.2410000 0.2590000 0.0180000 0.0000000 -0.0000000 0.2410000 0.2590000 0.2590000 -0.0000000 0.0000000 0.0180000 0.2590000 0.2590000 0.2410000 0.0180000 0.0000000 0.0000000 0.2410000 0.2590000 0.2590000 -0.0000000 0.0180000 0.0000000 0.2590000 0.2410000 0.2590000 0.0000000 0.0000000 -0.0000000 0.2590000 0.2590000 0.2590000 0.0000000 0.0000000 0.0180000 0.2590000 0.2590000 0.2410000 0.0180000 0.0000000 0.0000000 0.2410000 0.2590000 0.2590000 -0.0000000 0.0180000 0.0000000 0.2590000 0.2410000 0.2590000 0.0000000 0.0000000 0.0180000 0.2590000 0.2590000 0.2410000 0.0000000 0.0000000 -0.0000000 0.2590000 0.2590000 0.2590000 0.0000000 0.0000000 0.0180000 0.2590000 0.2590000 0.2410000 0.0000000 0.0180000 -0.0000000 0.2590000 0.2410000 0.2590000 0.0180000 0.0000000 0.0000000 0.2410000 0.2590000 0.2590000 -0.0000000 0.0000000 0.0000000 0.2590000 0.2590000 0.2590000 0.0000000 0.0000000 0.0180000 0.2590000 0.2590000 0.2410000 0.0000000 0.0180000 -0.0000000 0.2590000 0.2410000 0.2590000 -0.0000000 0.0000000 0.0000000 0.2590000 0.2590000 0.2590000 0.0180000 0.0000000 0.0000000 0.2410000 0.2590000 0.2590000 0.0000000 0.0000000 0.0000000 0.2590000 0.2590000 0.2590000 0.0000000 0.0180000 0.0000000 0.2590000 0.2410000 0.2590000 -0.0000000 0.0000000 0.0180000 0.2590000 0.2590000 0.2410000 0.0180000 0.0000000 -0.0000000 0.2410000 0.2590000 0.2590000 tnons462 0.0000000 0.0000000 0.0000000 0.2590000 0.2590000 0.2590000 0.0000000 0.0180000 0.0000000 0.2590000 0.2410000 0.2590000 0.0180000 0.0000000 -0.0000000 0.2410000 0.2590000 0.2590000 -0.0000000 0.0000000 0.0180000 0.2590000 0.2590000 0.2410000 0.0180000 0.0000000 0.0000000 0.2410000 0.2590000 0.2590000 -0.0000000 0.0180000 0.0000000 0.2590000 0.2410000 0.2590000 0.0000000 0.0000000 -0.0000000 0.2590000 0.2590000 0.2590000 0.0000000 0.0000000 0.0180000 0.2590000 0.2590000 0.2410000 0.0180000 0.0000000 0.0000000 0.2410000 0.2590000 0.2590000 -0.0000000 0.0180000 0.0000000 0.2590000 0.2410000 0.2590000 0.0000000 0.0000000 0.0180000 0.2590000 0.2590000 0.2410000 0.0000000 0.0000000 -0.0000000 0.2590000 0.2590000 0.2590000 0.0000000 0.0000000 0.0180000 0.2590000 0.2590000 0.2410000 0.0000000 0.0180000 -0.0000000 0.2590000 0.2410000 0.2590000 0.0180000 0.0000000 0.0000000 0.2410000 0.2590000 0.2590000 -0.0000000 0.0000000 0.0000000 0.2590000 0.2590000 0.2590000 0.0000000 0.0000000 0.0180000 0.2590000 0.2590000 0.2410000 0.0000000 0.0180000 -0.0000000 0.2590000 0.2410000 0.2590000 -0.0000000 0.0000000 0.0000000 0.2590000 0.2590000 0.2590000 0.0180000 0.0000000 0.0000000 0.2410000 0.2590000 0.2590000 0.0000000 0.0000000 0.0000000 0.2590000 0.2590000 0.2590000 0.0000000 0.0180000 0.0000000 0.2590000 0.2410000 0.2590000 -0.0000000 0.0000000 0.0180000 0.2590000 0.2590000 0.2410000 0.0180000 0.0000000 -0.0000000 0.2410000 0.2590000 0.2590000 tnons471 0.0000000 0.0000000 0.0000000 0.2592000 0.2592000 0.2592000 0.0000000 0.0184000 0.0000000 0.2592000 0.2408000 0.2592000 0.0184000 0.0000000 -0.0000000 0.2408000 0.2592000 0.2592000 -0.0000000 0.0000000 0.0184000 0.2592000 0.2592000 0.2408000 0.0184000 0.0000000 0.0000000 0.2408000 0.2592000 0.2592000 -0.0000000 0.0184000 0.0000000 0.2592000 0.2408000 0.2592000 0.0000000 0.0000000 -0.0000000 0.2592000 0.2592000 0.2592000 0.0000000 0.0000000 0.0184000 0.2592000 0.2592000 0.2408000 0.0184000 0.0000000 0.0000000 0.2408000 0.2592000 0.2592000 -0.0000000 0.0184000 0.0000000 0.2592000 0.2408000 0.2592000 0.0000000 0.0000000 0.0184000 0.2592000 0.2592000 0.2408000 0.0000000 0.0000000 -0.0000000 0.2592000 0.2592000 0.2592000 0.0000000 0.0000000 0.0184000 0.2592000 0.2592000 0.2408000 0.0000000 0.0184000 -0.0000000 0.2592000 0.2408000 0.2592000 0.0184000 0.0000000 0.0000000 0.2408000 0.2592000 0.2592000 -0.0000000 0.0000000 0.0000000 0.2592000 0.2592000 0.2592000 0.0000000 0.0000000 0.0184000 0.2592000 0.2592000 0.2408000 0.0000000 0.0184000 -0.0000000 0.2592000 0.2408000 0.2592000 -0.0000000 0.0000000 0.0000000 0.2592000 0.2592000 0.2592000 0.0184000 0.0000000 0.0000000 0.2408000 0.2592000 0.2592000 0.0000000 0.0000000 0.0000000 0.2592000 0.2592000 0.2592000 0.0000000 0.0184000 0.0000000 0.2592000 0.2408000 0.2592000 -0.0000000 0.0000000 0.0184000 0.2592000 0.2592000 0.2408000 0.0184000 0.0000000 -0.0000000 0.2408000 0.2592000 0.2592000 tnons472 0.0000000 0.0000000 0.0000000 0.2592000 0.2592000 0.2592000 0.0000000 0.0184000 0.0000000 0.2592000 0.2408000 0.2592000 0.0184000 0.0000000 -0.0000000 0.2408000 0.2592000 0.2592000 -0.0000000 0.0000000 0.0184000 0.2592000 0.2592000 0.2408000 0.0184000 0.0000000 0.0000000 0.2408000 0.2592000 0.2592000 -0.0000000 0.0184000 0.0000000 0.2592000 0.2408000 0.2592000 0.0000000 0.0000000 -0.0000000 0.2592000 0.2592000 0.2592000 0.0000000 0.0000000 0.0184000 0.2592000 0.2592000 0.2408000 0.0184000 0.0000000 0.0000000 0.2408000 0.2592000 0.2592000 -0.0000000 0.0184000 0.0000000 0.2592000 0.2408000 0.2592000 0.0000000 0.0000000 0.0184000 0.2592000 0.2592000 0.2408000 0.0000000 0.0000000 -0.0000000 0.2592000 0.2592000 0.2592000 0.0000000 0.0000000 0.0184000 0.2592000 0.2592000 0.2408000 0.0000000 0.0184000 -0.0000000 0.2592000 0.2408000 0.2592000 0.0184000 0.0000000 0.0000000 0.2408000 0.2592000 0.2592000 -0.0000000 0.0000000 0.0000000 0.2592000 0.2592000 0.2592000 0.0000000 0.0000000 0.0184000 0.2592000 0.2592000 0.2408000 0.0000000 0.0184000 -0.0000000 0.2592000 0.2408000 0.2592000 -0.0000000 0.0000000 0.0000000 0.2592000 0.2592000 0.2592000 0.0184000 0.0000000 0.0000000 0.2408000 0.2592000 0.2592000 0.0000000 0.0000000 0.0000000 0.2592000 0.2592000 0.2592000 0.0000000 0.0184000 0.0000000 0.2592000 0.2408000 0.2592000 -0.0000000 0.0000000 0.0184000 0.2592000 0.2592000 0.2408000 0.0184000 0.0000000 -0.0000000 0.2408000 0.2592000 0.2592000 tnons481 0.0000000 0.0000000 0.0000000 0.2594000 0.2594000 0.2594000 0.0000000 0.0188000 0.0000000 0.2594000 0.2406000 0.2594000 0.0188000 0.0000000 0.0000000 0.2406000 0.2594000 0.2594000 0.0000000 0.0000000 0.0188000 0.2594000 0.2594000 0.2406000 0.0188000 0.0000000 0.0000000 0.2406000 0.2594000 0.2594000 0.0000000 0.0188000 0.0000000 0.2594000 0.2406000 0.2594000 0.0000000 0.0000000 0.0000000 0.2594000 0.2594000 0.2594000 0.0000000 0.0000000 0.0188000 0.2594000 0.2594000 0.2406000 0.0188000 0.0000000 0.0000000 0.2406000 0.2594000 0.2594000 0.0000000 0.0188000 0.0000000 0.2594000 0.2406000 0.2594000 0.0000000 0.0000000 0.0188000 0.2594000 0.2594000 0.2406000 0.0000000 0.0000000 0.0000000 0.2594000 0.2594000 0.2594000 0.0000000 0.0000000 0.0188000 0.2594000 0.2594000 0.2406000 0.0000000 0.0188000 0.0000000 0.2594000 0.2406000 0.2594000 0.0188000 0.0000000 0.0000000 0.2406000 0.2594000 0.2594000 0.0000000 0.0000000 0.0000000 0.2594000 0.2594000 0.2594000 0.0000000 0.0000000 0.0188000 0.2594000 0.2594000 0.2406000 0.0000000 0.0188000 0.0000000 0.2594000 0.2406000 0.2594000 0.0000000 0.0000000 0.0000000 0.2594000 0.2594000 0.2594000 0.0188000 0.0000000 0.0000000 0.2406000 0.2594000 0.2594000 0.0000000 0.0000000 0.0000000 0.2594000 0.2594000 0.2594000 0.0000000 0.0188000 0.0000000 0.2594000 0.2406000 0.2594000 0.0000000 0.0000000 0.0188000 0.2594000 0.2594000 0.2406000 0.0188000 0.0000000 0.0000000 0.2406000 0.2594000 0.2594000 tnons482 0.0000000 0.0000000 0.0000000 0.2594000 0.2594000 0.2594000 0.0000000 0.0188000 0.0000000 0.2594000 0.2406000 0.2594000 0.0188000 0.0000000 0.0000000 0.2406000 0.2594000 0.2594000 0.0000000 0.0000000 0.0188000 0.2594000 0.2594000 0.2406000 0.0188000 0.0000000 0.0000000 0.2406000 0.2594000 0.2594000 0.0000000 0.0188000 0.0000000 0.2594000 0.2406000 0.2594000 0.0000000 0.0000000 0.0000000 0.2594000 0.2594000 0.2594000 0.0000000 0.0000000 0.0188000 0.2594000 0.2594000 0.2406000 0.0188000 0.0000000 0.0000000 0.2406000 0.2594000 0.2594000 0.0000000 0.0188000 0.0000000 0.2594000 0.2406000 0.2594000 0.0000000 0.0000000 0.0188000 0.2594000 0.2594000 0.2406000 0.0000000 0.0000000 0.0000000 0.2594000 0.2594000 0.2594000 0.0000000 0.0000000 0.0188000 0.2594000 0.2594000 0.2406000 0.0000000 0.0188000 0.0000000 0.2594000 0.2406000 0.2594000 0.0188000 0.0000000 0.0000000 0.2406000 0.2594000 0.2594000 0.0000000 0.0000000 0.0000000 0.2594000 0.2594000 0.2594000 0.0000000 0.0000000 0.0188000 0.2594000 0.2594000 0.2406000 0.0000000 0.0188000 0.0000000 0.2594000 0.2406000 0.2594000 0.0000000 0.0000000 0.0000000 0.2594000 0.2594000 0.2594000 0.0188000 0.0000000 0.0000000 0.2406000 0.2594000 0.2594000 0.0000000 0.0000000 0.0000000 0.2594000 0.2594000 0.2594000 0.0000000 0.0188000 0.0000000 0.2594000 0.2406000 0.2594000 0.0000000 0.0000000 0.0188000 0.2594000 0.2594000 0.2406000 0.0188000 0.0000000 0.0000000 0.2406000 0.2594000 0.2594000 tnons491 0.0000000 0.0000000 0.0000000 0.2596000 0.2596000 0.2596000 0.0000000 0.0192000 0.0000000 0.2596000 0.2404000 0.2596000 0.0192000 -0.0000000 0.0000000 0.2404000 0.2596000 0.2596000 0.0000000 -0.0000000 0.0192000 0.2596000 0.2596000 0.2404000 0.0192000 0.0000000 0.0000000 0.2404000 0.2596000 0.2596000 0.0000000 0.0192000 0.0000000 0.2596000 0.2404000 0.2596000 0.0000000 -0.0000000 0.0000000 0.2596000 0.2596000 0.2596000 0.0000000 -0.0000000 0.0192000 0.2596000 0.2596000 0.2404000 0.0192000 0.0000000 0.0000000 0.2404000 0.2596000 0.2596000 0.0000000 0.0192000 0.0000000 0.2596000 0.2404000 0.2596000 0.0000000 -0.0000000 0.0192000 0.2596000 0.2596000 0.2404000 0.0000000 -0.0000000 0.0000000 0.2596000 0.2596000 0.2596000 0.0000000 0.0000000 0.0192000 0.2596000 0.2596000 0.2404000 0.0000000 0.0192000 0.0000000 0.2596000 0.2404000 0.2596000 0.0192000 -0.0000000 0.0000000 0.2404000 0.2596000 0.2596000 0.0000000 -0.0000000 0.0000000 0.2596000 0.2596000 0.2596000 0.0000000 0.0000000 0.0192000 0.2596000 0.2596000 0.2404000 0.0000000 0.0192000 0.0000000 0.2596000 0.2404000 0.2596000 0.0000000 -0.0000000 0.0000000 0.2596000 0.2596000 0.2596000 0.0192000 -0.0000000 0.0000000 0.2404000 0.2596000 0.2596000 0.0000000 0.0000000 0.0000000 0.2596000 0.2596000 0.2596000 0.0000000 0.0192000 0.0000000 0.2596000 0.2404000 0.2596000 0.0000000 -0.0000000 0.0192000 0.2596000 0.2596000 0.2404000 0.0192000 -0.0000000 0.0000000 0.2404000 0.2596000 0.2596000 tnons492 0.0000000 0.0000000 0.0000000 0.2596000 0.2596000 0.2596000 0.0000000 0.0192000 0.0000000 0.2596000 0.2404000 0.2596000 0.0192000 -0.0000000 0.0000000 0.2404000 0.2596000 0.2596000 0.0000000 -0.0000000 0.0192000 0.2596000 0.2596000 0.2404000 0.0192000 0.0000000 0.0000000 0.2404000 0.2596000 0.2596000 0.0000000 0.0192000 0.0000000 0.2596000 0.2404000 0.2596000 0.0000000 -0.0000000 0.0000000 0.2596000 0.2596000 0.2596000 0.0000000 -0.0000000 0.0192000 0.2596000 0.2596000 0.2404000 0.0192000 0.0000000 0.0000000 0.2404000 0.2596000 0.2596000 0.0000000 0.0192000 0.0000000 0.2596000 0.2404000 0.2596000 0.0000000 -0.0000000 0.0192000 0.2596000 0.2596000 0.2404000 0.0000000 -0.0000000 0.0000000 0.2596000 0.2596000 0.2596000 0.0000000 0.0000000 0.0192000 0.2596000 0.2596000 0.2404000 0.0000000 0.0192000 0.0000000 0.2596000 0.2404000 0.2596000 0.0192000 -0.0000000 0.0000000 0.2404000 0.2596000 0.2596000 0.0000000 -0.0000000 0.0000000 0.2596000 0.2596000 0.2596000 0.0000000 0.0000000 0.0192000 0.2596000 0.2596000 0.2404000 0.0000000 0.0192000 0.0000000 0.2596000 0.2404000 0.2596000 0.0000000 -0.0000000 0.0000000 0.2596000 0.2596000 0.2596000 0.0192000 -0.0000000 0.0000000 0.2404000 0.2596000 0.2596000 0.0000000 0.0000000 0.0000000 0.2596000 0.2596000 0.2596000 0.0000000 0.0192000 0.0000000 0.2596000 0.2404000 0.2596000 0.0000000 -0.0000000 0.0192000 0.2596000 0.2596000 0.2404000 0.0192000 -0.0000000 0.0000000 0.2404000 0.2596000 0.2596000 tnons501 0.0000000 0.0000000 0.0000000 0.2598000 0.2598000 0.2598000 0.0000000 0.0196000 0.0000000 0.2598000 0.2402000 0.2598000 0.0196000 -0.0000000 0.0000000 0.2402000 0.2598000 0.2598000 0.0000000 -0.0000000 0.0196000 0.2598000 0.2598000 0.2402000 0.0196000 0.0000000 0.0000000 0.2402000 0.2598000 0.2598000 0.0000000 0.0196000 0.0000000 0.2598000 0.2402000 0.2598000 0.0000000 -0.0000000 0.0000000 0.2598000 0.2598000 0.2598000 0.0000000 -0.0000000 0.0196000 0.2598000 0.2598000 0.2402000 0.0196000 0.0000000 0.0000000 0.2402000 0.2598000 0.2598000 0.0000000 0.0196000 0.0000000 0.2598000 0.2402000 0.2598000 0.0000000 -0.0000000 0.0196000 0.2598000 0.2598000 0.2402000 0.0000000 -0.0000000 0.0000000 0.2598000 0.2598000 0.2598000 0.0000000 0.0000000 0.0196000 0.2598000 0.2598000 0.2402000 0.0000000 0.0196000 0.0000000 0.2598000 0.2402000 0.2598000 0.0196000 -0.0000000 0.0000000 0.2402000 0.2598000 0.2598000 0.0000000 -0.0000000 0.0000000 0.2598000 0.2598000 0.2598000 0.0000000 0.0000000 0.0196000 0.2598000 0.2598000 0.2402000 0.0000000 0.0196000 0.0000000 0.2598000 0.2402000 0.2598000 0.0000000 -0.0000000 0.0000000 0.2598000 0.2598000 0.2598000 0.0196000 -0.0000000 0.0000000 0.2402000 0.2598000 0.2598000 0.0000000 0.0000000 0.0000000 0.2598000 0.2598000 0.2598000 0.0000000 0.0196000 0.0000000 0.2598000 0.2402000 0.2598000 0.0000000 -0.0000000 0.0196000 0.2598000 0.2598000 0.2402000 0.0196000 -0.0000000 0.0000000 0.2402000 0.2598000 0.2598000 tnons502 0.0000000 0.0000000 0.0000000 0.2598000 0.2598000 0.2598000 0.0000000 0.0196000 0.0000000 0.2598000 0.2402000 0.2598000 0.0196000 -0.0000000 0.0000000 0.2402000 0.2598000 0.2598000 0.0000000 -0.0000000 0.0196000 0.2598000 0.2598000 0.2402000 0.0196000 0.0000000 0.0000000 0.2402000 0.2598000 0.2598000 0.0000000 0.0196000 0.0000000 0.2598000 0.2402000 0.2598000 0.0000000 -0.0000000 0.0000000 0.2598000 0.2598000 0.2598000 0.0000000 -0.0000000 0.0196000 0.2598000 0.2598000 0.2402000 0.0196000 0.0000000 0.0000000 0.2402000 0.2598000 0.2598000 0.0000000 0.0196000 0.0000000 0.2598000 0.2402000 0.2598000 0.0000000 -0.0000000 0.0196000 0.2598000 0.2598000 0.2402000 0.0000000 -0.0000000 0.0000000 0.2598000 0.2598000 0.2598000 0.0000000 0.0000000 0.0196000 0.2598000 0.2598000 0.2402000 0.0000000 0.0196000 0.0000000 0.2598000 0.2402000 0.2598000 0.0196000 -0.0000000 0.0000000 0.2402000 0.2598000 0.2598000 0.0000000 -0.0000000 0.0000000 0.2598000 0.2598000 0.2598000 0.0000000 0.0000000 0.0196000 0.2598000 0.2598000 0.2402000 0.0000000 0.0196000 0.0000000 0.2598000 0.2402000 0.2598000 0.0000000 -0.0000000 0.0000000 0.2598000 0.2598000 0.2598000 0.0196000 -0.0000000 0.0000000 0.2402000 0.2598000 0.2598000 0.0000000 0.0000000 0.0000000 0.2598000 0.2598000 0.2598000 0.0000000 0.0196000 0.0000000 0.2598000 0.2402000 0.2598000 0.0000000 -0.0000000 0.0196000 0.2598000 0.2598000 0.2402000 0.0196000 -0.0000000 0.0000000 0.2402000 0.2598000 0.2598000 tnons511 0.0000000 0.0000000 0.0000000 0.2600000 0.2600000 0.2600000 0.0000000 0.0200000 0.0000000 0.2600000 0.2400000 0.2600000 0.0200000 0.0000000 0.0000000 0.2400000 0.2600000 0.2600000 0.0000000 0.0000000 0.0200000 0.2600000 0.2600000 0.2400000 0.0200000 0.0000000 0.0000000 0.2400000 0.2600000 0.2600000 0.0000000 0.0200000 0.0000000 0.2600000 0.2400000 0.2600000 0.0000000 0.0000000 0.0000000 0.2600000 0.2600000 0.2600000 0.0000000 0.0000000 0.0200000 0.2600000 0.2600000 0.2400000 0.0200000 0.0000000 0.0000000 0.2400000 0.2600000 0.2600000 0.0000000 0.0200000 0.0000000 0.2600000 0.2400000 0.2600000 0.0000000 0.0000000 0.0200000 0.2600000 0.2600000 0.2400000 0.0000000 0.0000000 0.0000000 0.2600000 0.2600000 0.2600000 0.0000000 0.0000000 0.0200000 0.2600000 0.2600000 0.2400000 0.0000000 0.0200000 0.0000000 0.2600000 0.2400000 0.2600000 0.0200000 0.0000000 0.0000000 0.2400000 0.2600000 0.2600000 0.0000000 0.0000000 0.0000000 0.2600000 0.2600000 0.2600000 0.0000000 0.0000000 0.0200000 0.2600000 0.2600000 0.2400000 0.0000000 0.0200000 0.0000000 0.2600000 0.2400000 0.2600000 0.0000000 0.0000000 0.0000000 0.2600000 0.2600000 0.2600000 0.0200000 0.0000000 0.0000000 0.2400000 0.2600000 0.2600000 0.0000000 0.0000000 0.0000000 0.2600000 0.2600000 0.2600000 0.0000000 0.0200000 0.0000000 0.2600000 0.2400000 0.2600000 0.0000000 0.0000000 0.0200000 0.2600000 0.2600000 0.2400000 0.0200000 0.0000000 0.0000000 0.2400000 0.2600000 0.2600000 tnons512 0.0000000 0.0000000 0.0000000 0.2600000 0.2600000 0.2600000 0.0000000 0.0200000 0.0000000 0.2600000 0.2400000 0.2600000 0.0200000 0.0000000 0.0000000 0.2400000 0.2600000 0.2600000 0.0000000 0.0000000 0.0200000 0.2600000 0.2600000 0.2400000 0.0200000 0.0000000 0.0000000 0.2400000 0.2600000 0.2600000 0.0000000 0.0200000 0.0000000 0.2600000 0.2400000 0.2600000 0.0000000 0.0000000 0.0000000 0.2600000 0.2600000 0.2600000 0.0000000 0.0000000 0.0200000 0.2600000 0.2600000 0.2400000 0.0200000 0.0000000 0.0000000 0.2400000 0.2600000 0.2600000 0.0000000 0.0200000 0.0000000 0.2600000 0.2400000 0.2600000 0.0000000 0.0000000 0.0200000 0.2600000 0.2600000 0.2400000 0.0000000 0.0000000 0.0000000 0.2600000 0.2600000 0.2600000 0.0000000 0.0000000 0.0200000 0.2600000 0.2600000 0.2400000 0.0000000 0.0200000 0.0000000 0.2600000 0.2400000 0.2600000 0.0200000 0.0000000 0.0000000 0.2400000 0.2600000 0.2600000 0.0000000 0.0000000 0.0000000 0.2600000 0.2600000 0.2600000 0.0000000 0.0000000 0.0200000 0.2600000 0.2600000 0.2400000 0.0000000 0.0200000 0.0000000 0.2600000 0.2400000 0.2600000 0.0000000 0.0000000 0.0000000 0.2600000 0.2600000 0.2600000 0.0200000 0.0000000 0.0000000 0.2400000 0.2600000 0.2600000 0.0000000 0.0000000 0.0000000 0.2600000 0.2600000 0.2600000 0.0000000 0.0200000 0.0000000 0.2600000 0.2400000 0.2600000 0.0000000 0.0000000 0.0200000 0.2600000 0.2600000 0.2400000 0.0200000 0.0000000 0.0000000 0.2400000 0.2600000 0.2600000 tnons521 0.0000000 0.0000000 0.0000000 0.2602000 0.2602000 0.2602000 0.0000000 0.0204000 0.0000000 0.2602000 0.2398000 0.2602000 0.0204000 0.0000000 0.0000000 0.2398000 0.2602000 0.2602000 0.0000000 0.0000000 0.0204000 0.2602000 0.2602000 0.2398000 0.0204000 0.0000000 0.0000000 0.2398000 0.2602000 0.2602000 0.0000000 0.0204000 0.0000000 0.2602000 0.2398000 0.2602000 0.0000000 0.0000000 0.0000000 0.2602000 0.2602000 0.2602000 0.0000000 0.0000000 0.0204000 0.2602000 0.2602000 0.2398000 0.0204000 0.0000000 0.0000000 0.2398000 0.2602000 0.2602000 0.0000000 0.0204000 0.0000000 0.2602000 0.2398000 0.2602000 0.0000000 0.0000000 0.0204000 0.2602000 0.2602000 0.2398000 0.0000000 0.0000000 0.0000000 0.2602000 0.2602000 0.2602000 0.0000000 0.0000000 0.0204000 0.2602000 0.2602000 0.2398000 0.0000000 0.0204000 0.0000000 0.2602000 0.2398000 0.2602000 0.0204000 0.0000000 0.0000000 0.2398000 0.2602000 0.2602000 0.0000000 0.0000000 0.0000000 0.2602000 0.2602000 0.2602000 0.0000000 0.0000000 0.0204000 0.2602000 0.2602000 0.2398000 0.0000000 0.0204000 0.0000000 0.2602000 0.2398000 0.2602000 0.0000000 0.0000000 0.0000000 0.2602000 0.2602000 0.2602000 0.0204000 0.0000000 0.0000000 0.2398000 0.2602000 0.2602000 0.0000000 0.0000000 0.0000000 0.2602000 0.2602000 0.2602000 0.0000000 0.0204000 0.0000000 0.2602000 0.2398000 0.2602000 0.0000000 0.0000000 0.0204000 0.2602000 0.2602000 0.2398000 0.0204000 0.0000000 0.0000000 0.2398000 0.2602000 0.2602000 tnons522 0.0000000 0.0000000 0.0000000 0.2602000 0.2602000 0.2602000 0.0000000 0.0204000 0.0000000 0.2602000 0.2398000 0.2602000 0.0204000 0.0000000 0.0000000 0.2398000 0.2602000 0.2602000 0.0000000 0.0000000 0.0204000 0.2602000 0.2602000 0.2398000 0.0204000 0.0000000 0.0000000 0.2398000 0.2602000 0.2602000 0.0000000 0.0204000 0.0000000 0.2602000 0.2398000 0.2602000 0.0000000 0.0000000 0.0000000 0.2602000 0.2602000 0.2602000 0.0000000 0.0000000 0.0204000 0.2602000 0.2602000 0.2398000 0.0204000 0.0000000 0.0000000 0.2398000 0.2602000 0.2602000 0.0000000 0.0204000 0.0000000 0.2602000 0.2398000 0.2602000 0.0000000 0.0000000 0.0204000 0.2602000 0.2602000 0.2398000 0.0000000 0.0000000 0.0000000 0.2602000 0.2602000 0.2602000 0.0000000 0.0000000 0.0204000 0.2602000 0.2602000 0.2398000 0.0000000 0.0204000 0.0000000 0.2602000 0.2398000 0.2602000 0.0204000 0.0000000 0.0000000 0.2398000 0.2602000 0.2602000 0.0000000 0.0000000 0.0000000 0.2602000 0.2602000 0.2602000 0.0000000 0.0000000 0.0204000 0.2602000 0.2602000 0.2398000 0.0000000 0.0204000 0.0000000 0.2602000 0.2398000 0.2602000 0.0000000 0.0000000 0.0000000 0.2602000 0.2602000 0.2602000 0.0204000 0.0000000 0.0000000 0.2398000 0.2602000 0.2602000 0.0000000 0.0000000 0.0000000 0.2602000 0.2602000 0.2602000 0.0000000 0.0204000 0.0000000 0.2602000 0.2398000 0.2602000 0.0000000 0.0000000 0.0204000 0.2602000 0.2602000 0.2398000 0.0204000 0.0000000 0.0000000 0.2398000 0.2602000 0.2602000 tnons531 0.0000000 0.0000000 0.0000000 0.2604000 0.2604000 0.2604000 0.0000000 0.0208000 0.0000000 0.2604000 0.2396000 0.2604000 0.0208000 -0.0000000 0.0000000 0.2396000 0.2604000 0.2604000 0.0000000 -0.0000000 0.0208000 0.2604000 0.2604000 0.2396000 0.0208000 0.0000000 0.0000000 0.2396000 0.2604000 0.2604000 0.0000000 0.0208000 0.0000000 0.2604000 0.2396000 0.2604000 0.0000000 -0.0000000 0.0000000 0.2604000 0.2604000 0.2604000 0.0000000 -0.0000000 0.0208000 0.2604000 0.2604000 0.2396000 0.0208000 0.0000000 0.0000000 0.2396000 0.2604000 0.2604000 0.0000000 0.0208000 0.0000000 0.2604000 0.2396000 0.2604000 0.0000000 -0.0000000 0.0208000 0.2604000 0.2604000 0.2396000 0.0000000 -0.0000000 0.0000000 0.2604000 0.2604000 0.2604000 0.0000000 0.0000000 0.0208000 0.2604000 0.2604000 0.2396000 0.0000000 0.0208000 0.0000000 0.2604000 0.2396000 0.2604000 0.0208000 -0.0000000 0.0000000 0.2396000 0.2604000 0.2604000 0.0000000 -0.0000000 0.0000000 0.2604000 0.2604000 0.2604000 0.0000000 0.0000000 0.0208000 0.2604000 0.2604000 0.2396000 0.0000000 0.0208000 0.0000000 0.2604000 0.2396000 0.2604000 0.0000000 -0.0000000 0.0000000 0.2604000 0.2604000 0.2604000 0.0208000 -0.0000000 0.0000000 0.2396000 0.2604000 0.2604000 0.0000000 0.0000000 0.0000000 0.2604000 0.2604000 0.2604000 0.0000000 0.0208000 0.0000000 0.2604000 0.2396000 0.2604000 0.0000000 -0.0000000 0.0208000 0.2604000 0.2604000 0.2396000 0.0208000 -0.0000000 0.0000000 0.2396000 0.2604000 0.2604000 tnons532 0.0000000 0.0000000 0.0000000 0.2604000 0.2604000 0.2604000 0.0000000 0.0208000 0.0000000 0.2604000 0.2396000 0.2604000 0.0208000 -0.0000000 0.0000000 0.2396000 0.2604000 0.2604000 0.0000000 -0.0000000 0.0208000 0.2604000 0.2604000 0.2396000 0.0208000 0.0000000 0.0000000 0.2396000 0.2604000 0.2604000 0.0000000 0.0208000 0.0000000 0.2604000 0.2396000 0.2604000 0.0000000 -0.0000000 0.0000000 0.2604000 0.2604000 0.2604000 0.0000000 -0.0000000 0.0208000 0.2604000 0.2604000 0.2396000 0.0208000 0.0000000 0.0000000 0.2396000 0.2604000 0.2604000 0.0000000 0.0208000 0.0000000 0.2604000 0.2396000 0.2604000 0.0000000 -0.0000000 0.0208000 0.2604000 0.2604000 0.2396000 0.0000000 -0.0000000 0.0000000 0.2604000 0.2604000 0.2604000 0.0000000 0.0000000 0.0208000 0.2604000 0.2604000 0.2396000 0.0000000 0.0208000 0.0000000 0.2604000 0.2396000 0.2604000 0.0208000 -0.0000000 0.0000000 0.2396000 0.2604000 0.2604000 0.0000000 -0.0000000 0.0000000 0.2604000 0.2604000 0.2604000 0.0000000 0.0000000 0.0208000 0.2604000 0.2604000 0.2396000 0.0000000 0.0208000 0.0000000 0.2604000 0.2396000 0.2604000 0.0000000 -0.0000000 0.0000000 0.2604000 0.2604000 0.2604000 0.0208000 -0.0000000 0.0000000 0.2396000 0.2604000 0.2604000 0.0000000 0.0000000 0.0000000 0.2604000 0.2604000 0.2604000 0.0000000 0.0208000 0.0000000 0.2604000 0.2396000 0.2604000 0.0000000 -0.0000000 0.0208000 0.2604000 0.2604000 0.2396000 0.0208000 -0.0000000 0.0000000 0.2396000 0.2604000 0.2604000 tnons541 0.0000000 0.0000000 0.0000000 0.2606000 0.2606000 0.2606000 0.0000000 0.0212000 0.0000000 0.2606000 0.2394000 0.2606000 0.0212000 -0.0000000 0.0000000 0.2394000 0.2606000 0.2606000 0.0000000 -0.0000000 0.0212000 0.2606000 0.2606000 0.2394000 0.0212000 0.0000000 0.0000000 0.2394000 0.2606000 0.2606000 0.0000000 0.0212000 0.0000000 0.2606000 0.2394000 0.2606000 0.0000000 -0.0000000 0.0000000 0.2606000 0.2606000 0.2606000 0.0000000 -0.0000000 0.0212000 0.2606000 0.2606000 0.2394000 0.0212000 0.0000000 0.0000000 0.2394000 0.2606000 0.2606000 0.0000000 0.0212000 0.0000000 0.2606000 0.2394000 0.2606000 0.0000000 -0.0000000 0.0212000 0.2606000 0.2606000 0.2394000 0.0000000 -0.0000000 0.0000000 0.2606000 0.2606000 0.2606000 0.0000000 0.0000000 0.0212000 0.2606000 0.2606000 0.2394000 0.0000000 0.0212000 0.0000000 0.2606000 0.2394000 0.2606000 0.0212000 -0.0000000 0.0000000 0.2394000 0.2606000 0.2606000 0.0000000 -0.0000000 0.0000000 0.2606000 0.2606000 0.2606000 0.0000000 0.0000000 0.0212000 0.2606000 0.2606000 0.2394000 0.0000000 0.0212000 0.0000000 0.2606000 0.2394000 0.2606000 0.0000000 -0.0000000 0.0000000 0.2606000 0.2606000 0.2606000 0.0212000 -0.0000000 0.0000000 0.2394000 0.2606000 0.2606000 0.0000000 0.0000000 0.0000000 0.2606000 0.2606000 0.2606000 0.0000000 0.0212000 0.0000000 0.2606000 0.2394000 0.2606000 0.0000000 -0.0000000 0.0212000 0.2606000 0.2606000 0.2394000 0.0212000 -0.0000000 0.0000000 0.2394000 0.2606000 0.2606000 tnons542 0.0000000 0.0000000 0.0000000 0.2606000 0.2606000 0.2606000 0.0000000 0.0212000 0.0000000 0.2606000 0.2394000 0.2606000 0.0212000 -0.0000000 0.0000000 0.2394000 0.2606000 0.2606000 0.0000000 -0.0000000 0.0212000 0.2606000 0.2606000 0.2394000 0.0212000 0.0000000 0.0000000 0.2394000 0.2606000 0.2606000 0.0000000 0.0212000 0.0000000 0.2606000 0.2394000 0.2606000 0.0000000 -0.0000000 0.0000000 0.2606000 0.2606000 0.2606000 0.0000000 -0.0000000 0.0212000 0.2606000 0.2606000 0.2394000 0.0212000 0.0000000 0.0000000 0.2394000 0.2606000 0.2606000 0.0000000 0.0212000 0.0000000 0.2606000 0.2394000 0.2606000 0.0000000 -0.0000000 0.0212000 0.2606000 0.2606000 0.2394000 0.0000000 -0.0000000 0.0000000 0.2606000 0.2606000 0.2606000 0.0000000 0.0000000 0.0212000 0.2606000 0.2606000 0.2394000 0.0000000 0.0212000 0.0000000 0.2606000 0.2394000 0.2606000 0.0212000 -0.0000000 0.0000000 0.2394000 0.2606000 0.2606000 0.0000000 -0.0000000 0.0000000 0.2606000 0.2606000 0.2606000 0.0000000 0.0000000 0.0212000 0.2606000 0.2606000 0.2394000 0.0000000 0.0212000 0.0000000 0.2606000 0.2394000 0.2606000 0.0000000 -0.0000000 0.0000000 0.2606000 0.2606000 0.2606000 0.0212000 -0.0000000 0.0000000 0.2394000 0.2606000 0.2606000 0.0000000 0.0000000 0.0000000 0.2606000 0.2606000 0.2606000 0.0000000 0.0212000 0.0000000 0.2606000 0.2394000 0.2606000 0.0000000 -0.0000000 0.0212000 0.2606000 0.2606000 0.2394000 0.0212000 -0.0000000 0.0000000 0.2394000 0.2606000 0.2606000 tnons551 0.0000000 0.0000000 0.0000000 0.2608000 0.2608000 0.2608000 0.0000000 0.0216000 0.0000000 0.2608000 0.2392000 0.2608000 0.0216000 0.0000000 0.0000000 0.2392000 0.2608000 0.2608000 0.0000000 0.0000000 0.0216000 0.2608000 0.2608000 0.2392000 0.0216000 0.0000000 0.0000000 0.2392000 0.2608000 0.2608000 0.0000000 0.0216000 0.0000000 0.2608000 0.2392000 0.2608000 0.0000000 0.0000000 0.0000000 0.2608000 0.2608000 0.2608000 0.0000000 0.0000000 0.0216000 0.2608000 0.2608000 0.2392000 0.0216000 0.0000000 0.0000000 0.2392000 0.2608000 0.2608000 0.0000000 0.0216000 0.0000000 0.2608000 0.2392000 0.2608000 0.0000000 0.0000000 0.0216000 0.2608000 0.2608000 0.2392000 0.0000000 0.0000000 0.0000000 0.2608000 0.2608000 0.2608000 0.0000000 0.0000000 0.0216000 0.2608000 0.2608000 0.2392000 0.0000000 0.0216000 0.0000000 0.2608000 0.2392000 0.2608000 0.0216000 0.0000000 0.0000000 0.2392000 0.2608000 0.2608000 0.0000000 0.0000000 0.0000000 0.2608000 0.2608000 0.2608000 0.0000000 0.0000000 0.0216000 0.2608000 0.2608000 0.2392000 0.0000000 0.0216000 0.0000000 0.2608000 0.2392000 0.2608000 0.0000000 0.0000000 0.0000000 0.2608000 0.2608000 0.2608000 0.0216000 0.0000000 0.0000000 0.2392000 0.2608000 0.2608000 0.0000000 0.0000000 0.0000000 0.2608000 0.2608000 0.2608000 0.0000000 0.0216000 0.0000000 0.2608000 0.2392000 0.2608000 0.0000000 0.0000000 0.0216000 0.2608000 0.2608000 0.2392000 0.0216000 0.0000000 0.0000000 0.2392000 0.2608000 0.2608000 tnons552 0.0000000 0.0000000 0.0000000 0.2608000 0.2608000 0.2608000 0.0000000 0.0216000 0.0000000 0.2608000 0.2392000 0.2608000 0.0216000 0.0000000 0.0000000 0.2392000 0.2608000 0.2608000 0.0000000 0.0000000 0.0216000 0.2608000 0.2608000 0.2392000 0.0216000 0.0000000 0.0000000 0.2392000 0.2608000 0.2608000 0.0000000 0.0216000 0.0000000 0.2608000 0.2392000 0.2608000 0.0000000 0.0000000 0.0000000 0.2608000 0.2608000 0.2608000 0.0000000 0.0000000 0.0216000 0.2608000 0.2608000 0.2392000 0.0216000 0.0000000 0.0000000 0.2392000 0.2608000 0.2608000 0.0000000 0.0216000 0.0000000 0.2608000 0.2392000 0.2608000 0.0000000 0.0000000 0.0216000 0.2608000 0.2608000 0.2392000 0.0000000 0.0000000 0.0000000 0.2608000 0.2608000 0.2608000 0.0000000 0.0000000 0.0216000 0.2608000 0.2608000 0.2392000 0.0000000 0.0216000 0.0000000 0.2608000 0.2392000 0.2608000 0.0216000 0.0000000 0.0000000 0.2392000 0.2608000 0.2608000 0.0000000 0.0000000 0.0000000 0.2608000 0.2608000 0.2608000 0.0000000 0.0000000 0.0216000 0.2608000 0.2608000 0.2392000 0.0000000 0.0216000 0.0000000 0.2608000 0.2392000 0.2608000 0.0000000 0.0000000 0.0000000 0.2608000 0.2608000 0.2608000 0.0216000 0.0000000 0.0000000 0.2392000 0.2608000 0.2608000 0.0000000 0.0000000 0.0000000 0.2608000 0.2608000 0.2608000 0.0000000 0.0216000 0.0000000 0.2608000 0.2392000 0.2608000 0.0000000 0.0000000 0.0216000 0.2608000 0.2608000 0.2392000 0.0216000 0.0000000 0.0000000 0.2392000 0.2608000 0.2608000 tnons561 0.0000000 0.0000000 0.0000000 0.2610000 0.2610000 0.2610000 0.0000000 0.0220000 0.0000000 0.2610000 0.2390000 0.2610000 0.0220000 -0.0000000 0.0000000 0.2390000 0.2610000 0.2610000 0.0000000 -0.0000000 0.0220000 0.2610000 0.2610000 0.2390000 0.0220000 0.0000000 0.0000000 0.2390000 0.2610000 0.2610000 0.0000000 0.0220000 0.0000000 0.2610000 0.2390000 0.2610000 0.0000000 -0.0000000 0.0000000 0.2610000 0.2610000 0.2610000 0.0000000 -0.0000000 0.0220000 0.2610000 0.2610000 0.2390000 0.0220000 0.0000000 0.0000000 0.2390000 0.2610000 0.2610000 0.0000000 0.0220000 0.0000000 0.2610000 0.2390000 0.2610000 0.0000000 -0.0000000 0.0220000 0.2610000 0.2610000 0.2390000 0.0000000 -0.0000000 0.0000000 0.2610000 0.2610000 0.2610000 0.0000000 0.0000000 0.0220000 0.2610000 0.2610000 0.2390000 0.0000000 0.0220000 0.0000000 0.2610000 0.2390000 0.2610000 0.0220000 -0.0000000 0.0000000 0.2390000 0.2610000 0.2610000 0.0000000 -0.0000000 0.0000000 0.2610000 0.2610000 0.2610000 0.0000000 0.0000000 0.0220000 0.2610000 0.2610000 0.2390000 0.0000000 0.0220000 0.0000000 0.2610000 0.2390000 0.2610000 0.0000000 -0.0000000 0.0000000 0.2610000 0.2610000 0.2610000 0.0220000 -0.0000000 0.0000000 0.2390000 0.2610000 0.2610000 0.0000000 0.0000000 0.0000000 0.2610000 0.2610000 0.2610000 0.0000000 0.0220000 0.0000000 0.2610000 0.2390000 0.2610000 0.0000000 -0.0000000 0.0220000 0.2610000 0.2610000 0.2390000 0.0220000 -0.0000000 0.0000000 0.2390000 0.2610000 0.2610000 tnons562 0.0000000 0.0000000 0.0000000 0.2610000 0.2610000 0.2610000 0.0000000 0.0220000 0.0000000 0.2610000 0.2390000 0.2610000 0.0220000 -0.0000000 0.0000000 0.2390000 0.2610000 0.2610000 0.0000000 -0.0000000 0.0220000 0.2610000 0.2610000 0.2390000 0.0220000 0.0000000 0.0000000 0.2390000 0.2610000 0.2610000 0.0000000 0.0220000 0.0000000 0.2610000 0.2390000 0.2610000 0.0000000 -0.0000000 0.0000000 0.2610000 0.2610000 0.2610000 0.0000000 -0.0000000 0.0220000 0.2610000 0.2610000 0.2390000 0.0220000 0.0000000 0.0000000 0.2390000 0.2610000 0.2610000 0.0000000 0.0220000 0.0000000 0.2610000 0.2390000 0.2610000 0.0000000 -0.0000000 0.0220000 0.2610000 0.2610000 0.2390000 0.0000000 -0.0000000 0.0000000 0.2610000 0.2610000 0.2610000 0.0000000 0.0000000 0.0220000 0.2610000 0.2610000 0.2390000 0.0000000 0.0220000 0.0000000 0.2610000 0.2390000 0.2610000 0.0220000 -0.0000000 0.0000000 0.2390000 0.2610000 0.2610000 0.0000000 -0.0000000 0.0000000 0.2610000 0.2610000 0.2610000 0.0000000 0.0000000 0.0220000 0.2610000 0.2610000 0.2390000 0.0000000 0.0220000 0.0000000 0.2610000 0.2390000 0.2610000 0.0000000 -0.0000000 0.0000000 0.2610000 0.2610000 0.2610000 0.0220000 -0.0000000 0.0000000 0.2390000 0.2610000 0.2610000 0.0000000 0.0000000 0.0000000 0.2610000 0.2610000 0.2610000 0.0000000 0.0220000 0.0000000 0.2610000 0.2390000 0.2610000 0.0000000 -0.0000000 0.0220000 0.2610000 0.2610000 0.2390000 0.0220000 -0.0000000 0.0000000 0.2390000 0.2610000 0.2610000 tnons571 0.0000000 0.0000000 0.0000000 0.2612000 0.2612000 0.2612000 0.0000000 0.0224000 0.0000000 0.2612000 0.2388000 0.2612000 0.0224000 -0.0000000 0.0000000 0.2388000 0.2612000 0.2612000 0.0000000 -0.0000000 0.0224000 0.2612000 0.2612000 0.2388000 0.0224000 0.0000000 0.0000000 0.2388000 0.2612000 0.2612000 0.0000000 0.0224000 0.0000000 0.2612000 0.2388000 0.2612000 0.0000000 -0.0000000 0.0000000 0.2612000 0.2612000 0.2612000 0.0000000 -0.0000000 0.0224000 0.2612000 0.2612000 0.2388000 0.0224000 0.0000000 0.0000000 0.2388000 0.2612000 0.2612000 0.0000000 0.0224000 0.0000000 0.2612000 0.2388000 0.2612000 0.0000000 -0.0000000 0.0224000 0.2612000 0.2612000 0.2388000 0.0000000 -0.0000000 0.0000000 0.2612000 0.2612000 0.2612000 0.0000000 0.0000000 0.0224000 0.2612000 0.2612000 0.2388000 0.0000000 0.0224000 0.0000000 0.2612000 0.2388000 0.2612000 0.0224000 -0.0000000 0.0000000 0.2388000 0.2612000 0.2612000 0.0000000 -0.0000000 0.0000000 0.2612000 0.2612000 0.2612000 0.0000000 0.0000000 0.0224000 0.2612000 0.2612000 0.2388000 0.0000000 0.0224000 0.0000000 0.2612000 0.2388000 0.2612000 0.0000000 -0.0000000 0.0000000 0.2612000 0.2612000 0.2612000 0.0224000 -0.0000000 0.0000000 0.2388000 0.2612000 0.2612000 0.0000000 0.0000000 0.0000000 0.2612000 0.2612000 0.2612000 0.0000000 0.0224000 0.0000000 0.2612000 0.2388000 0.2612000 0.0000000 -0.0000000 0.0224000 0.2612000 0.2612000 0.2388000 0.0224000 -0.0000000 0.0000000 0.2388000 0.2612000 0.2612000 tnons572 0.0000000 0.0000000 0.0000000 0.2612000 0.2612000 0.2612000 0.0000000 0.0224000 0.0000000 0.2612000 0.2388000 0.2612000 0.0224000 -0.0000000 0.0000000 0.2388000 0.2612000 0.2612000 0.0000000 -0.0000000 0.0224000 0.2612000 0.2612000 0.2388000 0.0224000 0.0000000 0.0000000 0.2388000 0.2612000 0.2612000 0.0000000 0.0224000 0.0000000 0.2612000 0.2388000 0.2612000 0.0000000 -0.0000000 0.0000000 0.2612000 0.2612000 0.2612000 0.0000000 -0.0000000 0.0224000 0.2612000 0.2612000 0.2388000 0.0224000 0.0000000 0.0000000 0.2388000 0.2612000 0.2612000 0.0000000 0.0224000 0.0000000 0.2612000 0.2388000 0.2612000 0.0000000 -0.0000000 0.0224000 0.2612000 0.2612000 0.2388000 0.0000000 -0.0000000 0.0000000 0.2612000 0.2612000 0.2612000 0.0000000 0.0000000 0.0224000 0.2612000 0.2612000 0.2388000 0.0000000 0.0224000 0.0000000 0.2612000 0.2388000 0.2612000 0.0224000 -0.0000000 0.0000000 0.2388000 0.2612000 0.2612000 0.0000000 -0.0000000 0.0000000 0.2612000 0.2612000 0.2612000 0.0000000 0.0000000 0.0224000 0.2612000 0.2612000 0.2388000 0.0000000 0.0224000 0.0000000 0.2612000 0.2388000 0.2612000 0.0000000 -0.0000000 0.0000000 0.2612000 0.2612000 0.2612000 0.0224000 -0.0000000 0.0000000 0.2388000 0.2612000 0.2612000 0.0000000 0.0000000 0.0000000 0.2612000 0.2612000 0.2612000 0.0000000 0.0224000 0.0000000 0.2612000 0.2388000 0.2612000 0.0000000 -0.0000000 0.0224000 0.2612000 0.2612000 0.2388000 0.0224000 -0.0000000 0.0000000 0.2388000 0.2612000 0.2612000 tnons581 0.0000000 0.0000000 0.0000000 0.2614000 0.2614000 0.2614000 0.0000000 0.0228000 0.0000000 0.2614000 0.2386000 0.2614000 0.0228000 0.0000000 0.0000000 0.2386000 0.2614000 0.2614000 0.0000000 0.0000000 0.0228000 0.2614000 0.2614000 0.2386000 0.0228000 0.0000000 0.0000000 0.2386000 0.2614000 0.2614000 0.0000000 0.0228000 0.0000000 0.2614000 0.2386000 0.2614000 0.0000000 0.0000000 0.0000000 0.2614000 0.2614000 0.2614000 0.0000000 0.0000000 0.0228000 0.2614000 0.2614000 0.2386000 0.0228000 0.0000000 0.0000000 0.2386000 0.2614000 0.2614000 0.0000000 0.0228000 0.0000000 0.2614000 0.2386000 0.2614000 0.0000000 0.0000000 0.0228000 0.2614000 0.2614000 0.2386000 0.0000000 0.0000000 0.0000000 0.2614000 0.2614000 0.2614000 0.0000000 0.0000000 0.0228000 0.2614000 0.2614000 0.2386000 0.0000000 0.0228000 0.0000000 0.2614000 0.2386000 0.2614000 0.0228000 0.0000000 0.0000000 0.2386000 0.2614000 0.2614000 0.0000000 0.0000000 0.0000000 0.2614000 0.2614000 0.2614000 0.0000000 0.0000000 0.0228000 0.2614000 0.2614000 0.2386000 0.0000000 0.0228000 0.0000000 0.2614000 0.2386000 0.2614000 0.0000000 0.0000000 0.0000000 0.2614000 0.2614000 0.2614000 0.0228000 0.0000000 0.0000000 0.2386000 0.2614000 0.2614000 0.0000000 0.0000000 0.0000000 0.2614000 0.2614000 0.2614000 0.0000000 0.0228000 0.0000000 0.2614000 0.2386000 0.2614000 0.0000000 0.0000000 0.0228000 0.2614000 0.2614000 0.2386000 0.0228000 0.0000000 0.0000000 0.2386000 0.2614000 0.2614000 tnons582 0.0000000 0.0000000 0.0000000 0.2614000 0.2614000 0.2614000 0.0000000 0.0228000 0.0000000 0.2614000 0.2386000 0.2614000 0.0228000 0.0000000 0.0000000 0.2386000 0.2614000 0.2614000 0.0000000 0.0000000 0.0228000 0.2614000 0.2614000 0.2386000 0.0228000 0.0000000 0.0000000 0.2386000 0.2614000 0.2614000 0.0000000 0.0228000 0.0000000 0.2614000 0.2386000 0.2614000 0.0000000 0.0000000 0.0000000 0.2614000 0.2614000 0.2614000 0.0000000 0.0000000 0.0228000 0.2614000 0.2614000 0.2386000 0.0228000 0.0000000 0.0000000 0.2386000 0.2614000 0.2614000 0.0000000 0.0228000 0.0000000 0.2614000 0.2386000 0.2614000 0.0000000 0.0000000 0.0228000 0.2614000 0.2614000 0.2386000 0.0000000 0.0000000 0.0000000 0.2614000 0.2614000 0.2614000 0.0000000 0.0000000 0.0228000 0.2614000 0.2614000 0.2386000 0.0000000 0.0228000 0.0000000 0.2614000 0.2386000 0.2614000 0.0228000 0.0000000 0.0000000 0.2386000 0.2614000 0.2614000 0.0000000 0.0000000 0.0000000 0.2614000 0.2614000 0.2614000 0.0000000 0.0000000 0.0228000 0.2614000 0.2614000 0.2386000 0.0000000 0.0228000 0.0000000 0.2614000 0.2386000 0.2614000 0.0000000 0.0000000 0.0000000 0.2614000 0.2614000 0.2614000 0.0228000 0.0000000 0.0000000 0.2386000 0.2614000 0.2614000 0.0000000 0.0000000 0.0000000 0.2614000 0.2614000 0.2614000 0.0000000 0.0228000 0.0000000 0.2614000 0.2386000 0.2614000 0.0000000 0.0000000 0.0228000 0.2614000 0.2614000 0.2386000 0.0228000 0.0000000 0.0000000 0.2386000 0.2614000 0.2614000 tnons591 0.0000000 0.0000000 0.0000000 0.2616000 0.2616000 0.2616000 0.0000000 0.0232000 0.0000000 0.2616000 0.2384000 0.2616000 0.0232000 0.0000000 0.0000000 0.2384000 0.2616000 0.2616000 0.0000000 0.0000000 0.0232000 0.2616000 0.2616000 0.2384000 0.0232000 0.0000000 0.0000000 0.2384000 0.2616000 0.2616000 0.0000000 0.0232000 0.0000000 0.2616000 0.2384000 0.2616000 0.0000000 0.0000000 0.0000000 0.2616000 0.2616000 0.2616000 0.0000000 0.0000000 0.0232000 0.2616000 0.2616000 0.2384000 0.0232000 0.0000000 0.0000000 0.2384000 0.2616000 0.2616000 0.0000000 0.0232000 0.0000000 0.2616000 0.2384000 0.2616000 0.0000000 0.0000000 0.0232000 0.2616000 0.2616000 0.2384000 0.0000000 0.0000000 0.0000000 0.2616000 0.2616000 0.2616000 0.0000000 0.0000000 0.0232000 0.2616000 0.2616000 0.2384000 0.0000000 0.0232000 0.0000000 0.2616000 0.2384000 0.2616000 0.0232000 0.0000000 0.0000000 0.2384000 0.2616000 0.2616000 0.0000000 0.0000000 0.0000000 0.2616000 0.2616000 0.2616000 0.0000000 0.0000000 0.0232000 0.2616000 0.2616000 0.2384000 0.0000000 0.0232000 0.0000000 0.2616000 0.2384000 0.2616000 0.0000000 0.0000000 0.0000000 0.2616000 0.2616000 0.2616000 0.0232000 0.0000000 0.0000000 0.2384000 0.2616000 0.2616000 0.0000000 0.0000000 0.0000000 0.2616000 0.2616000 0.2616000 0.0000000 0.0232000 0.0000000 0.2616000 0.2384000 0.2616000 0.0000000 0.0000000 0.0232000 0.2616000 0.2616000 0.2384000 0.0232000 0.0000000 0.0000000 0.2384000 0.2616000 0.2616000 tnons592 0.0000000 0.0000000 0.0000000 0.2616000 0.2616000 0.2616000 0.0000000 0.0232000 0.0000000 0.2616000 0.2384000 0.2616000 0.0232000 0.0000000 0.0000000 0.2384000 0.2616000 0.2616000 0.0000000 0.0000000 0.0232000 0.2616000 0.2616000 0.2384000 0.0232000 0.0000000 0.0000000 0.2384000 0.2616000 0.2616000 0.0000000 0.0232000 0.0000000 0.2616000 0.2384000 0.2616000 0.0000000 0.0000000 0.0000000 0.2616000 0.2616000 0.2616000 0.0000000 0.0000000 0.0232000 0.2616000 0.2616000 0.2384000 0.0232000 0.0000000 0.0000000 0.2384000 0.2616000 0.2616000 0.0000000 0.0232000 0.0000000 0.2616000 0.2384000 0.2616000 0.0000000 0.0000000 0.0232000 0.2616000 0.2616000 0.2384000 0.0000000 0.0000000 0.0000000 0.2616000 0.2616000 0.2616000 0.0000000 0.0000000 0.0232000 0.2616000 0.2616000 0.2384000 0.0000000 0.0232000 0.0000000 0.2616000 0.2384000 0.2616000 0.0232000 0.0000000 0.0000000 0.2384000 0.2616000 0.2616000 0.0000000 0.0000000 0.0000000 0.2616000 0.2616000 0.2616000 0.0000000 0.0000000 0.0232000 0.2616000 0.2616000 0.2384000 0.0000000 0.0232000 0.0000000 0.2616000 0.2384000 0.2616000 0.0000000 0.0000000 0.0000000 0.2616000 0.2616000 0.2616000 0.0232000 0.0000000 0.0000000 0.2384000 0.2616000 0.2616000 0.0000000 0.0000000 0.0000000 0.2616000 0.2616000 0.2616000 0.0000000 0.0232000 0.0000000 0.2616000 0.2384000 0.2616000 0.0000000 0.0000000 0.0232000 0.2616000 0.2616000 0.2384000 0.0232000 0.0000000 0.0000000 0.2384000 0.2616000 0.2616000 tnons601 0.0000000 0.0000000 0.0000000 0.2618000 0.2618000 0.2618000 0.0000000 0.0236000 0.0000000 0.2618000 0.2382000 0.2618000 0.0236000 0.0000000 0.0000000 0.2382000 0.2618000 0.2618000 0.0000000 0.0000000 0.0236000 0.2618000 0.2618000 0.2382000 0.0236000 0.0000000 0.0000000 0.2382000 0.2618000 0.2618000 0.0000000 0.0236000 0.0000000 0.2618000 0.2382000 0.2618000 0.0000000 0.0000000 0.0000000 0.2618000 0.2618000 0.2618000 0.0000000 0.0000000 0.0236000 0.2618000 0.2618000 0.2382000 0.0236000 0.0000000 0.0000000 0.2382000 0.2618000 0.2618000 0.0000000 0.0236000 0.0000000 0.2618000 0.2382000 0.2618000 0.0000000 0.0000000 0.0236000 0.2618000 0.2618000 0.2382000 0.0000000 0.0000000 0.0000000 0.2618000 0.2618000 0.2618000 0.0000000 0.0000000 0.0236000 0.2618000 0.2618000 0.2382000 0.0000000 0.0236000 0.0000000 0.2618000 0.2382000 0.2618000 0.0236000 0.0000000 0.0000000 0.2382000 0.2618000 0.2618000 0.0000000 0.0000000 0.0000000 0.2618000 0.2618000 0.2618000 0.0000000 0.0000000 0.0236000 0.2618000 0.2618000 0.2382000 0.0000000 0.0236000 0.0000000 0.2618000 0.2382000 0.2618000 0.0000000 0.0000000 0.0000000 0.2618000 0.2618000 0.2618000 0.0236000 0.0000000 0.0000000 0.2382000 0.2618000 0.2618000 0.0000000 0.0000000 0.0000000 0.2618000 0.2618000 0.2618000 0.0000000 0.0236000 0.0000000 0.2618000 0.2382000 0.2618000 0.0000000 0.0000000 0.0236000 0.2618000 0.2618000 0.2382000 0.0236000 0.0000000 0.0000000 0.2382000 0.2618000 0.2618000 tnons602 0.0000000 0.0000000 0.0000000 0.2618000 0.2618000 0.2618000 0.0000000 0.0236000 0.0000000 0.2618000 0.2382000 0.2618000 0.0236000 0.0000000 0.0000000 0.2382000 0.2618000 0.2618000 0.0000000 0.0000000 0.0236000 0.2618000 0.2618000 0.2382000 0.0236000 0.0000000 0.0000000 0.2382000 0.2618000 0.2618000 0.0000000 0.0236000 0.0000000 0.2618000 0.2382000 0.2618000 0.0000000 0.0000000 0.0000000 0.2618000 0.2618000 0.2618000 0.0000000 0.0000000 0.0236000 0.2618000 0.2618000 0.2382000 0.0236000 0.0000000 0.0000000 0.2382000 0.2618000 0.2618000 0.0000000 0.0236000 0.0000000 0.2618000 0.2382000 0.2618000 0.0000000 0.0000000 0.0236000 0.2618000 0.2618000 0.2382000 0.0000000 0.0000000 0.0000000 0.2618000 0.2618000 0.2618000 0.0000000 0.0000000 0.0236000 0.2618000 0.2618000 0.2382000 0.0000000 0.0236000 0.0000000 0.2618000 0.2382000 0.2618000 0.0236000 0.0000000 0.0000000 0.2382000 0.2618000 0.2618000 0.0000000 0.0000000 0.0000000 0.2618000 0.2618000 0.2618000 0.0000000 0.0000000 0.0236000 0.2618000 0.2618000 0.2382000 0.0000000 0.0236000 0.0000000 0.2618000 0.2382000 0.2618000 0.0000000 0.0000000 0.0000000 0.2618000 0.2618000 0.2618000 0.0236000 0.0000000 0.0000000 0.2382000 0.2618000 0.2618000 0.0000000 0.0000000 0.0000000 0.2618000 0.2618000 0.2618000 0.0000000 0.0236000 0.0000000 0.2618000 0.2382000 0.2618000 0.0000000 0.0000000 0.0236000 0.2618000 0.2618000 0.2382000 0.0236000 0.0000000 0.0000000 0.2382000 0.2618000 0.2618000 tnons611 0.0000000 0.0000000 0.0000000 0.2620000 0.2620000 0.2620000 0.0000000 0.0240000 0.0000000 0.2620000 0.2380000 0.2620000 0.0240000 -0.0000000 0.0000000 0.2380000 0.2620000 0.2620000 0.0000000 -0.0000000 0.0240000 0.2620000 0.2620000 0.2380000 0.0240000 0.0000000 0.0000000 0.2380000 0.2620000 0.2620000 0.0000000 0.0240000 0.0000000 0.2620000 0.2380000 0.2620000 0.0000000 -0.0000000 0.0000000 0.2620000 0.2620000 0.2620000 0.0000000 -0.0000000 0.0240000 0.2620000 0.2620000 0.2380000 0.0240000 0.0000000 0.0000000 0.2380000 0.2620000 0.2620000 0.0000000 0.0240000 0.0000000 0.2620000 0.2380000 0.2620000 0.0000000 -0.0000000 0.0240000 0.2620000 0.2620000 0.2380000 0.0000000 -0.0000000 0.0000000 0.2620000 0.2620000 0.2620000 0.0000000 0.0000000 0.0240000 0.2620000 0.2620000 0.2380000 0.0000000 0.0240000 0.0000000 0.2620000 0.2380000 0.2620000 0.0240000 -0.0000000 0.0000000 0.2380000 0.2620000 0.2620000 0.0000000 -0.0000000 0.0000000 0.2620000 0.2620000 0.2620000 0.0000000 0.0000000 0.0240000 0.2620000 0.2620000 0.2380000 0.0000000 0.0240000 0.0000000 0.2620000 0.2380000 0.2620000 0.0000000 -0.0000000 0.0000000 0.2620000 0.2620000 0.2620000 0.0240000 -0.0000000 0.0000000 0.2380000 0.2620000 0.2620000 0.0000000 0.0000000 0.0000000 0.2620000 0.2620000 0.2620000 0.0000000 0.0240000 0.0000000 0.2620000 0.2380000 0.2620000 0.0000000 -0.0000000 0.0240000 0.2620000 0.2620000 0.2380000 0.0240000 -0.0000000 0.0000000 0.2380000 0.2620000 0.2620000 tnons612 0.0000000 0.0000000 0.0000000 0.2620000 0.2620000 0.2620000 0.0000000 0.0240000 0.0000000 0.2620000 0.2380000 0.2620000 0.0240000 -0.0000000 0.0000000 0.2380000 0.2620000 0.2620000 0.0000000 -0.0000000 0.0240000 0.2620000 0.2620000 0.2380000 0.0240000 0.0000000 0.0000000 0.2380000 0.2620000 0.2620000 0.0000000 0.0240000 0.0000000 0.2620000 0.2380000 0.2620000 0.0000000 -0.0000000 0.0000000 0.2620000 0.2620000 0.2620000 0.0000000 -0.0000000 0.0240000 0.2620000 0.2620000 0.2380000 0.0240000 0.0000000 0.0000000 0.2380000 0.2620000 0.2620000 0.0000000 0.0240000 0.0000000 0.2620000 0.2380000 0.2620000 0.0000000 -0.0000000 0.0240000 0.2620000 0.2620000 0.2380000 0.0000000 -0.0000000 0.0000000 0.2620000 0.2620000 0.2620000 0.0000000 0.0000000 0.0240000 0.2620000 0.2620000 0.2380000 0.0000000 0.0240000 0.0000000 0.2620000 0.2380000 0.2620000 0.0240000 -0.0000000 0.0000000 0.2380000 0.2620000 0.2620000 0.0000000 -0.0000000 0.0000000 0.2620000 0.2620000 0.2620000 0.0000000 0.0000000 0.0240000 0.2620000 0.2620000 0.2380000 0.0000000 0.0240000 0.0000000 0.2620000 0.2380000 0.2620000 0.0000000 -0.0000000 0.0000000 0.2620000 0.2620000 0.2620000 0.0240000 -0.0000000 0.0000000 0.2380000 0.2620000 0.2620000 0.0000000 0.0000000 0.0000000 0.2620000 0.2620000 0.2620000 0.0000000 0.0240000 0.0000000 0.2620000 0.2380000 0.2620000 0.0000000 -0.0000000 0.0240000 0.2620000 0.2620000 0.2380000 0.0240000 -0.0000000 0.0000000 0.2380000 0.2620000 0.2620000 tnons621 0.0000000 0.0000000 0.0000000 0.2622000 0.2622000 0.2622000 0.0000000 0.0244000 0.0000000 0.2622000 0.2378000 0.2622000 0.0244000 0.0000000 0.0000000 0.2378000 0.2622000 0.2622000 0.0000000 0.0000000 0.0244000 0.2622000 0.2622000 0.2378000 0.0244000 0.0000000 0.0000000 0.2378000 0.2622000 0.2622000 0.0000000 0.0244000 0.0000000 0.2622000 0.2378000 0.2622000 0.0000000 0.0000000 0.0000000 0.2622000 0.2622000 0.2622000 0.0000000 0.0000000 0.0244000 0.2622000 0.2622000 0.2378000 0.0244000 0.0000000 0.0000000 0.2378000 0.2622000 0.2622000 0.0000000 0.0244000 0.0000000 0.2622000 0.2378000 0.2622000 0.0000000 0.0000000 0.0244000 0.2622000 0.2622000 0.2378000 0.0000000 0.0000000 0.0000000 0.2622000 0.2622000 0.2622000 0.0000000 0.0000000 0.0244000 0.2622000 0.2622000 0.2378000 0.0000000 0.0244000 0.0000000 0.2622000 0.2378000 0.2622000 0.0244000 0.0000000 0.0000000 0.2378000 0.2622000 0.2622000 0.0000000 0.0000000 0.0000000 0.2622000 0.2622000 0.2622000 0.0000000 0.0000000 0.0244000 0.2622000 0.2622000 0.2378000 0.0000000 0.0244000 0.0000000 0.2622000 0.2378000 0.2622000 0.0000000 0.0000000 0.0000000 0.2622000 0.2622000 0.2622000 0.0244000 0.0000000 0.0000000 0.2378000 0.2622000 0.2622000 0.0000000 0.0000000 0.0000000 0.2622000 0.2622000 0.2622000 0.0000000 0.0244000 0.0000000 0.2622000 0.2378000 0.2622000 0.0000000 0.0000000 0.0244000 0.2622000 0.2622000 0.2378000 0.0244000 0.0000000 0.0000000 0.2378000 0.2622000 0.2622000 tnons622 0.0000000 0.0000000 0.0000000 0.2622000 0.2622000 0.2622000 0.0000000 0.0244000 0.0000000 0.2622000 0.2378000 0.2622000 0.0244000 0.0000000 0.0000000 0.2378000 0.2622000 0.2622000 0.0000000 0.0000000 0.0244000 0.2622000 0.2622000 0.2378000 0.0244000 0.0000000 0.0000000 0.2378000 0.2622000 0.2622000 0.0000000 0.0244000 0.0000000 0.2622000 0.2378000 0.2622000 0.0000000 0.0000000 0.0000000 0.2622000 0.2622000 0.2622000 0.0000000 0.0000000 0.0244000 0.2622000 0.2622000 0.2378000 0.0244000 0.0000000 0.0000000 0.2378000 0.2622000 0.2622000 0.0000000 0.0244000 0.0000000 0.2622000 0.2378000 0.2622000 0.0000000 0.0000000 0.0244000 0.2622000 0.2622000 0.2378000 0.0000000 0.0000000 0.0000000 0.2622000 0.2622000 0.2622000 0.0000000 0.0000000 0.0244000 0.2622000 0.2622000 0.2378000 0.0000000 0.0244000 0.0000000 0.2622000 0.2378000 0.2622000 0.0244000 0.0000000 0.0000000 0.2378000 0.2622000 0.2622000 0.0000000 0.0000000 0.0000000 0.2622000 0.2622000 0.2622000 0.0000000 0.0000000 0.0244000 0.2622000 0.2622000 0.2378000 0.0000000 0.0244000 0.0000000 0.2622000 0.2378000 0.2622000 0.0000000 0.0000000 0.0000000 0.2622000 0.2622000 0.2622000 0.0244000 0.0000000 0.0000000 0.2378000 0.2622000 0.2622000 0.0000000 0.0000000 0.0000000 0.2622000 0.2622000 0.2622000 0.0000000 0.0244000 0.0000000 0.2622000 0.2378000 0.2622000 0.0000000 0.0000000 0.0244000 0.2622000 0.2622000 0.2378000 0.0244000 0.0000000 0.0000000 0.2378000 0.2622000 0.2622000 tnons631 0.0000000 0.0000000 0.0000000 0.2624000 0.2624000 0.2624000 0.0000000 0.0248000 0.0000000 0.2624000 0.2376000 0.2624000 0.0248000 -0.0000000 0.0000000 0.2376000 0.2624000 0.2624000 0.0000000 -0.0000000 0.0248000 0.2624000 0.2624000 0.2376000 0.0248000 0.0000000 0.0000000 0.2376000 0.2624000 0.2624000 0.0000000 0.0248000 0.0000000 0.2624000 0.2376000 0.2624000 0.0000000 -0.0000000 0.0000000 0.2624000 0.2624000 0.2624000 0.0000000 -0.0000000 0.0248000 0.2624000 0.2624000 0.2376000 0.0248000 0.0000000 0.0000000 0.2376000 0.2624000 0.2624000 0.0000000 0.0248000 0.0000000 0.2624000 0.2376000 0.2624000 0.0000000 -0.0000000 0.0248000 0.2624000 0.2624000 0.2376000 0.0000000 -0.0000000 0.0000000 0.2624000 0.2624000 0.2624000 0.0000000 0.0000000 0.0248000 0.2624000 0.2624000 0.2376000 0.0000000 0.0248000 0.0000000 0.2624000 0.2376000 0.2624000 0.0248000 -0.0000000 0.0000000 0.2376000 0.2624000 0.2624000 0.0000000 -0.0000000 0.0000000 0.2624000 0.2624000 0.2624000 0.0000000 0.0000000 0.0248000 0.2624000 0.2624000 0.2376000 0.0000000 0.0248000 0.0000000 0.2624000 0.2376000 0.2624000 0.0000000 -0.0000000 0.0000000 0.2624000 0.2624000 0.2624000 0.0248000 -0.0000000 0.0000000 0.2376000 0.2624000 0.2624000 0.0000000 0.0000000 0.0000000 0.2624000 0.2624000 0.2624000 0.0000000 0.0248000 0.0000000 0.2624000 0.2376000 0.2624000 0.0000000 -0.0000000 0.0248000 0.2624000 0.2624000 0.2376000 0.0248000 -0.0000000 0.0000000 0.2376000 0.2624000 0.2624000 tnons632 0.0000000 0.0000000 0.0000000 0.2624000 0.2624000 0.2624000 0.0000000 0.0248000 0.0000000 0.2624000 0.2376000 0.2624000 0.0248000 -0.0000000 0.0000000 0.2376000 0.2624000 0.2624000 0.0000000 -0.0000000 0.0248000 0.2624000 0.2624000 0.2376000 0.0248000 0.0000000 0.0000000 0.2376000 0.2624000 0.2624000 0.0000000 0.0248000 0.0000000 0.2624000 0.2376000 0.2624000 0.0000000 -0.0000000 0.0000000 0.2624000 0.2624000 0.2624000 0.0000000 -0.0000000 0.0248000 0.2624000 0.2624000 0.2376000 0.0248000 0.0000000 0.0000000 0.2376000 0.2624000 0.2624000 0.0000000 0.0248000 0.0000000 0.2624000 0.2376000 0.2624000 0.0000000 -0.0000000 0.0248000 0.2624000 0.2624000 0.2376000 0.0000000 -0.0000000 0.0000000 0.2624000 0.2624000 0.2624000 0.0000000 0.0000000 0.0248000 0.2624000 0.2624000 0.2376000 0.0000000 0.0248000 0.0000000 0.2624000 0.2376000 0.2624000 0.0248000 -0.0000000 0.0000000 0.2376000 0.2624000 0.2624000 0.0000000 -0.0000000 0.0000000 0.2624000 0.2624000 0.2624000 0.0000000 0.0000000 0.0248000 0.2624000 0.2624000 0.2376000 0.0000000 0.0248000 0.0000000 0.2624000 0.2376000 0.2624000 0.0000000 -0.0000000 0.0000000 0.2624000 0.2624000 0.2624000 0.0248000 -0.0000000 0.0000000 0.2376000 0.2624000 0.2624000 0.0000000 0.0000000 0.0000000 0.2624000 0.2624000 0.2624000 0.0000000 0.0248000 0.0000000 0.2624000 0.2376000 0.2624000 0.0000000 -0.0000000 0.0248000 0.2624000 0.2624000 0.2376000 0.0248000 -0.0000000 0.0000000 0.2376000 0.2624000 0.2624000 tnons641 0.0000000 0.0000000 0.0000000 0.2626000 0.2626000 0.2626000 0.0000000 0.0252000 0.0000000 0.2626000 0.2374000 0.2626000 0.0252000 0.0000000 -0.0000000 0.2374000 0.2626000 0.2626000 -0.0000000 0.0000000 0.0252000 0.2626000 0.2626000 0.2374000 0.0252000 0.0000000 0.0000000 0.2374000 0.2626000 0.2626000 -0.0000000 0.0252000 0.0000000 0.2626000 0.2374000 0.2626000 0.0000000 0.0000000 -0.0000000 0.2626000 0.2626000 0.2626000 0.0000000 0.0000000 0.0252000 0.2626000 0.2626000 0.2374000 0.0252000 0.0000000 0.0000000 0.2374000 0.2626000 0.2626000 -0.0000000 0.0252000 0.0000000 0.2626000 0.2374000 0.2626000 0.0000000 0.0000000 0.0252000 0.2626000 0.2626000 0.2374000 0.0000000 0.0000000 -0.0000000 0.2626000 0.2626000 0.2626000 0.0000000 0.0000000 0.0252000 0.2626000 0.2626000 0.2374000 0.0000000 0.0252000 -0.0000000 0.2626000 0.2374000 0.2626000 0.0252000 0.0000000 0.0000000 0.2374000 0.2626000 0.2626000 -0.0000000 0.0000000 0.0000000 0.2626000 0.2626000 0.2626000 0.0000000 0.0000000 0.0252000 0.2626000 0.2626000 0.2374000 0.0000000 0.0252000 -0.0000000 0.2626000 0.2374000 0.2626000 -0.0000000 0.0000000 0.0000000 0.2626000 0.2626000 0.2626000 0.0252000 0.0000000 0.0000000 0.2374000 0.2626000 0.2626000 0.0000000 0.0000000 0.0000000 0.2626000 0.2626000 0.2626000 0.0000000 0.0252000 0.0000000 0.2626000 0.2374000 0.2626000 -0.0000000 0.0000000 0.0252000 0.2626000 0.2626000 0.2374000 0.0252000 0.0000000 -0.0000000 0.2374000 0.2626000 0.2626000 tnons642 0.0000000 0.0000000 0.0000000 0.2626000 0.2626000 0.2626000 0.0000000 0.0252000 0.0000000 0.2626000 0.2374000 0.2626000 0.0252000 0.0000000 -0.0000000 0.2374000 0.2626000 0.2626000 -0.0000000 0.0000000 0.0252000 0.2626000 0.2626000 0.2374000 0.0252000 0.0000000 0.0000000 0.2374000 0.2626000 0.2626000 -0.0000000 0.0252000 0.0000000 0.2626000 0.2374000 0.2626000 0.0000000 0.0000000 -0.0000000 0.2626000 0.2626000 0.2626000 0.0000000 0.0000000 0.0252000 0.2626000 0.2626000 0.2374000 0.0252000 0.0000000 0.0000000 0.2374000 0.2626000 0.2626000 -0.0000000 0.0252000 0.0000000 0.2626000 0.2374000 0.2626000 0.0000000 0.0000000 0.0252000 0.2626000 0.2626000 0.2374000 0.0000000 0.0000000 -0.0000000 0.2626000 0.2626000 0.2626000 0.0000000 0.0000000 0.0252000 0.2626000 0.2626000 0.2374000 0.0000000 0.0252000 -0.0000000 0.2626000 0.2374000 0.2626000 0.0252000 0.0000000 0.0000000 0.2374000 0.2626000 0.2626000 -0.0000000 0.0000000 0.0000000 0.2626000 0.2626000 0.2626000 0.0000000 0.0000000 0.0252000 0.2626000 0.2626000 0.2374000 0.0000000 0.0252000 -0.0000000 0.2626000 0.2374000 0.2626000 -0.0000000 0.0000000 0.0000000 0.2626000 0.2626000 0.2626000 0.0252000 0.0000000 0.0000000 0.2374000 0.2626000 0.2626000 0.0000000 0.0000000 0.0000000 0.2626000 0.2626000 0.2626000 0.0000000 0.0252000 0.0000000 0.2626000 0.2374000 0.2626000 -0.0000000 0.0000000 0.0252000 0.2626000 0.2626000 0.2374000 0.0252000 0.0000000 -0.0000000 0.2374000 0.2626000 0.2626000 tnons651 0.0000000 0.0000000 0.0000000 0.2628000 0.2628000 0.2628000 0.0000000 0.0256000 0.0000000 0.2628000 0.2372000 0.2628000 0.0256000 0.0000000 0.0000000 0.2372000 0.2628000 0.2628000 0.0000000 0.0000000 0.0256000 0.2628000 0.2628000 0.2372000 0.0256000 0.0000000 0.0000000 0.2372000 0.2628000 0.2628000 0.0000000 0.0256000 0.0000000 0.2628000 0.2372000 0.2628000 0.0000000 0.0000000 0.0000000 0.2628000 0.2628000 0.2628000 0.0000000 0.0000000 0.0256000 0.2628000 0.2628000 0.2372000 0.0256000 0.0000000 0.0000000 0.2372000 0.2628000 0.2628000 0.0000000 0.0256000 0.0000000 0.2628000 0.2372000 0.2628000 0.0000000 0.0000000 0.0256000 0.2628000 0.2628000 0.2372000 0.0000000 0.0000000 0.0000000 0.2628000 0.2628000 0.2628000 0.0000000 0.0000000 0.0256000 0.2628000 0.2628000 0.2372000 0.0000000 0.0256000 0.0000000 0.2628000 0.2372000 0.2628000 0.0256000 0.0000000 0.0000000 0.2372000 0.2628000 0.2628000 0.0000000 0.0000000 0.0000000 0.2628000 0.2628000 0.2628000 0.0000000 0.0000000 0.0256000 0.2628000 0.2628000 0.2372000 0.0000000 0.0256000 0.0000000 0.2628000 0.2372000 0.2628000 0.0000000 0.0000000 0.0000000 0.2628000 0.2628000 0.2628000 0.0256000 0.0000000 0.0000000 0.2372000 0.2628000 0.2628000 0.0000000 0.0000000 0.0000000 0.2628000 0.2628000 0.2628000 0.0000000 0.0256000 0.0000000 0.2628000 0.2372000 0.2628000 0.0000000 0.0000000 0.0256000 0.2628000 0.2628000 0.2372000 0.0256000 0.0000000 0.0000000 0.2372000 0.2628000 0.2628000 tnons652 0.0000000 0.0000000 0.0000000 0.2628000 0.2628000 0.2628000 0.0000000 0.0256000 0.0000000 0.2628000 0.2372000 0.2628000 0.0256000 0.0000000 0.0000000 0.2372000 0.2628000 0.2628000 0.0000000 0.0000000 0.0256000 0.2628000 0.2628000 0.2372000 0.0256000 0.0000000 0.0000000 0.2372000 0.2628000 0.2628000 0.0000000 0.0256000 0.0000000 0.2628000 0.2372000 0.2628000 0.0000000 0.0000000 0.0000000 0.2628000 0.2628000 0.2628000 0.0000000 0.0000000 0.0256000 0.2628000 0.2628000 0.2372000 0.0256000 0.0000000 0.0000000 0.2372000 0.2628000 0.2628000 0.0000000 0.0256000 0.0000000 0.2628000 0.2372000 0.2628000 0.0000000 0.0000000 0.0256000 0.2628000 0.2628000 0.2372000 0.0000000 0.0000000 0.0000000 0.2628000 0.2628000 0.2628000 0.0000000 0.0000000 0.0256000 0.2628000 0.2628000 0.2372000 0.0000000 0.0256000 0.0000000 0.2628000 0.2372000 0.2628000 0.0256000 0.0000000 0.0000000 0.2372000 0.2628000 0.2628000 0.0000000 0.0000000 0.0000000 0.2628000 0.2628000 0.2628000 0.0000000 0.0000000 0.0256000 0.2628000 0.2628000 0.2372000 0.0000000 0.0256000 0.0000000 0.2628000 0.2372000 0.2628000 0.0000000 0.0000000 0.0000000 0.2628000 0.2628000 0.2628000 0.0256000 0.0000000 0.0000000 0.2372000 0.2628000 0.2628000 0.0000000 0.0000000 0.0000000 0.2628000 0.2628000 0.2628000 0.0000000 0.0256000 0.0000000 0.2628000 0.2372000 0.2628000 0.0000000 0.0000000 0.0256000 0.2628000 0.2628000 0.2372000 0.0256000 0.0000000 0.0000000 0.2372000 0.2628000 0.2628000 tnons661 0.0000000 0.0000000 0.0000000 0.2630000 0.2630000 0.2630000 0.0000000 0.0260000 0.0000000 0.2630000 0.2370000 0.2630000 0.0260000 0.0000000 0.0000000 0.2370000 0.2630000 0.2630000 0.0000000 0.0000000 0.0260000 0.2630000 0.2630000 0.2370000 0.0260000 0.0000000 0.0000000 0.2370000 0.2630000 0.2630000 0.0000000 0.0260000 0.0000000 0.2630000 0.2370000 0.2630000 0.0000000 0.0000000 0.0000000 0.2630000 0.2630000 0.2630000 0.0000000 0.0000000 0.0260000 0.2630000 0.2630000 0.2370000 0.0260000 0.0000000 0.0000000 0.2370000 0.2630000 0.2630000 0.0000000 0.0260000 0.0000000 0.2630000 0.2370000 0.2630000 0.0000000 0.0000000 0.0260000 0.2630000 0.2630000 0.2370000 0.0000000 0.0000000 0.0000000 0.2630000 0.2630000 0.2630000 0.0000000 0.0000000 0.0260000 0.2630000 0.2630000 0.2370000 0.0000000 0.0260000 0.0000000 0.2630000 0.2370000 0.2630000 0.0260000 0.0000000 0.0000000 0.2370000 0.2630000 0.2630000 0.0000000 0.0000000 0.0000000 0.2630000 0.2630000 0.2630000 0.0000000 0.0000000 0.0260000 0.2630000 0.2630000 0.2370000 0.0000000 0.0260000 0.0000000 0.2630000 0.2370000 0.2630000 0.0000000 0.0000000 0.0000000 0.2630000 0.2630000 0.2630000 0.0260000 0.0000000 0.0000000 0.2370000 0.2630000 0.2630000 0.0000000 0.0000000 0.0000000 0.2630000 0.2630000 0.2630000 0.0000000 0.0260000 0.0000000 0.2630000 0.2370000 0.2630000 0.0000000 0.0000000 0.0260000 0.2630000 0.2630000 0.2370000 0.0260000 0.0000000 0.0000000 0.2370000 0.2630000 0.2630000 tnons662 0.0000000 0.0000000 0.0000000 0.2630000 0.2630000 0.2630000 0.0000000 0.0260000 0.0000000 0.2630000 0.2370000 0.2630000 0.0260000 0.0000000 0.0000000 0.2370000 0.2630000 0.2630000 0.0000000 0.0000000 0.0260000 0.2630000 0.2630000 0.2370000 0.0260000 0.0000000 0.0000000 0.2370000 0.2630000 0.2630000 0.0000000 0.0260000 0.0000000 0.2630000 0.2370000 0.2630000 0.0000000 0.0000000 0.0000000 0.2630000 0.2630000 0.2630000 0.0000000 0.0000000 0.0260000 0.2630000 0.2630000 0.2370000 0.0260000 0.0000000 0.0000000 0.2370000 0.2630000 0.2630000 0.0000000 0.0260000 0.0000000 0.2630000 0.2370000 0.2630000 0.0000000 0.0000000 0.0260000 0.2630000 0.2630000 0.2370000 0.0000000 0.0000000 0.0000000 0.2630000 0.2630000 0.2630000 0.0000000 0.0000000 0.0260000 0.2630000 0.2630000 0.2370000 0.0000000 0.0260000 0.0000000 0.2630000 0.2370000 0.2630000 0.0260000 0.0000000 0.0000000 0.2370000 0.2630000 0.2630000 0.0000000 0.0000000 0.0000000 0.2630000 0.2630000 0.2630000 0.0000000 0.0000000 0.0260000 0.2630000 0.2630000 0.2370000 0.0000000 0.0260000 0.0000000 0.2630000 0.2370000 0.2630000 0.0000000 0.0000000 0.0000000 0.2630000 0.2630000 0.2630000 0.0260000 0.0000000 0.0000000 0.2370000 0.2630000 0.2630000 0.0000000 0.0000000 0.0000000 0.2630000 0.2630000 0.2630000 0.0000000 0.0260000 0.0000000 0.2630000 0.2370000 0.2630000 0.0000000 0.0000000 0.0260000 0.2630000 0.2630000 0.2370000 0.0260000 0.0000000 0.0000000 0.2370000 0.2630000 0.2630000 tnons671 0.0000000 0.0000000 0.0000000 0.2632000 0.2632000 0.2632000 0.0000000 0.0264000 0.0000000 0.2632000 0.2368000 0.2632000 0.0264000 0.0000000 0.0000000 0.2368000 0.2632000 0.2632000 0.0000000 0.0000000 0.0264000 0.2632000 0.2632000 0.2368000 0.0264000 0.0000000 0.0000000 0.2368000 0.2632000 0.2632000 0.0000000 0.0264000 0.0000000 0.2632000 0.2368000 0.2632000 0.0000000 0.0000000 0.0000000 0.2632000 0.2632000 0.2632000 0.0000000 0.0000000 0.0264000 0.2632000 0.2632000 0.2368000 0.0264000 0.0000000 0.0000000 0.2368000 0.2632000 0.2632000 0.0000000 0.0264000 0.0000000 0.2632000 0.2368000 0.2632000 0.0000000 0.0000000 0.0264000 0.2632000 0.2632000 0.2368000 0.0000000 0.0000000 0.0000000 0.2632000 0.2632000 0.2632000 0.0000000 0.0000000 0.0264000 0.2632000 0.2632000 0.2368000 0.0000000 0.0264000 0.0000000 0.2632000 0.2368000 0.2632000 0.0264000 0.0000000 0.0000000 0.2368000 0.2632000 0.2632000 0.0000000 0.0000000 0.0000000 0.2632000 0.2632000 0.2632000 0.0000000 0.0000000 0.0264000 0.2632000 0.2632000 0.2368000 0.0000000 0.0264000 0.0000000 0.2632000 0.2368000 0.2632000 0.0000000 0.0000000 0.0000000 0.2632000 0.2632000 0.2632000 0.0264000 0.0000000 0.0000000 0.2368000 0.2632000 0.2632000 0.0000000 0.0000000 0.0000000 0.2632000 0.2632000 0.2632000 0.0000000 0.0264000 0.0000000 0.2632000 0.2368000 0.2632000 0.0000000 0.0000000 0.0264000 0.2632000 0.2632000 0.2368000 0.0264000 0.0000000 0.0000000 0.2368000 0.2632000 0.2632000 tnons672 0.0000000 0.0000000 0.0000000 0.2632000 0.2632000 0.2632000 0.0000000 0.0264000 0.0000000 0.2632000 0.2368000 0.2632000 0.0264000 0.0000000 0.0000000 0.2368000 0.2632000 0.2632000 0.0000000 0.0000000 0.0264000 0.2632000 0.2632000 0.2368000 0.0264000 0.0000000 0.0000000 0.2368000 0.2632000 0.2632000 0.0000000 0.0264000 0.0000000 0.2632000 0.2368000 0.2632000 0.0000000 0.0000000 0.0000000 0.2632000 0.2632000 0.2632000 0.0000000 0.0000000 0.0264000 0.2632000 0.2632000 0.2368000 0.0264000 0.0000000 0.0000000 0.2368000 0.2632000 0.2632000 0.0000000 0.0264000 0.0000000 0.2632000 0.2368000 0.2632000 0.0000000 0.0000000 0.0264000 0.2632000 0.2632000 0.2368000 0.0000000 0.0000000 0.0000000 0.2632000 0.2632000 0.2632000 0.0000000 0.0000000 0.0264000 0.2632000 0.2632000 0.2368000 0.0000000 0.0264000 0.0000000 0.2632000 0.2368000 0.2632000 0.0264000 0.0000000 0.0000000 0.2368000 0.2632000 0.2632000 0.0000000 0.0000000 0.0000000 0.2632000 0.2632000 0.2632000 0.0000000 0.0000000 0.0264000 0.2632000 0.2632000 0.2368000 0.0000000 0.0264000 0.0000000 0.2632000 0.2368000 0.2632000 0.0000000 0.0000000 0.0000000 0.2632000 0.2632000 0.2632000 0.0264000 0.0000000 0.0000000 0.2368000 0.2632000 0.2632000 0.0000000 0.0000000 0.0000000 0.2632000 0.2632000 0.2632000 0.0000000 0.0264000 0.0000000 0.2632000 0.2368000 0.2632000 0.0000000 0.0000000 0.0264000 0.2632000 0.2632000 0.2368000 0.0264000 0.0000000 0.0000000 0.2368000 0.2632000 0.2632000 tnons681 0.0000000 0.0000000 0.0000000 0.2634000 0.2634000 0.2634000 0.0000000 0.0268000 0.0000000 0.2634000 0.2366000 0.2634000 0.0268000 0.0000000 -0.0000000 0.2366000 0.2634000 0.2634000 -0.0000000 0.0000000 0.0268000 0.2634000 0.2634000 0.2366000 0.0268000 0.0000000 0.0000000 0.2366000 0.2634000 0.2634000 -0.0000000 0.0268000 0.0000000 0.2634000 0.2366000 0.2634000 0.0000000 0.0000000 -0.0000000 0.2634000 0.2634000 0.2634000 0.0000000 0.0000000 0.0268000 0.2634000 0.2634000 0.2366000 0.0268000 0.0000000 0.0000000 0.2366000 0.2634000 0.2634000 -0.0000000 0.0268000 0.0000000 0.2634000 0.2366000 0.2634000 0.0000000 0.0000000 0.0268000 0.2634000 0.2634000 0.2366000 0.0000000 0.0000000 -0.0000000 0.2634000 0.2634000 0.2634000 0.0000000 0.0000000 0.0268000 0.2634000 0.2634000 0.2366000 0.0000000 0.0268000 -0.0000000 0.2634000 0.2366000 0.2634000 0.0268000 0.0000000 0.0000000 0.2366000 0.2634000 0.2634000 -0.0000000 0.0000000 0.0000000 0.2634000 0.2634000 0.2634000 0.0000000 0.0000000 0.0268000 0.2634000 0.2634000 0.2366000 0.0000000 0.0268000 -0.0000000 0.2634000 0.2366000 0.2634000 -0.0000000 0.0000000 0.0000000 0.2634000 0.2634000 0.2634000 0.0268000 0.0000000 0.0000000 0.2366000 0.2634000 0.2634000 0.0000000 0.0000000 0.0000000 0.2634000 0.2634000 0.2634000 0.0000000 0.0268000 0.0000000 0.2634000 0.2366000 0.2634000 -0.0000000 0.0000000 0.0268000 0.2634000 0.2634000 0.2366000 0.0268000 0.0000000 -0.0000000 0.2366000 0.2634000 0.2634000 tnons682 0.0000000 0.0000000 0.0000000 0.2634000 0.2634000 0.2634000 0.0000000 0.0268000 0.0000000 0.2634000 0.2366000 0.2634000 0.0268000 0.0000000 -0.0000000 0.2366000 0.2634000 0.2634000 -0.0000000 0.0000000 0.0268000 0.2634000 0.2634000 0.2366000 0.0268000 0.0000000 0.0000000 0.2366000 0.2634000 0.2634000 -0.0000000 0.0268000 0.0000000 0.2634000 0.2366000 0.2634000 0.0000000 0.0000000 -0.0000000 0.2634000 0.2634000 0.2634000 0.0000000 0.0000000 0.0268000 0.2634000 0.2634000 0.2366000 0.0268000 0.0000000 0.0000000 0.2366000 0.2634000 0.2634000 -0.0000000 0.0268000 0.0000000 0.2634000 0.2366000 0.2634000 0.0000000 0.0000000 0.0268000 0.2634000 0.2634000 0.2366000 0.0000000 0.0000000 -0.0000000 0.2634000 0.2634000 0.2634000 0.0000000 0.0000000 0.0268000 0.2634000 0.2634000 0.2366000 0.0000000 0.0268000 -0.0000000 0.2634000 0.2366000 0.2634000 0.0268000 0.0000000 0.0000000 0.2366000 0.2634000 0.2634000 -0.0000000 0.0000000 0.0000000 0.2634000 0.2634000 0.2634000 0.0000000 0.0000000 0.0268000 0.2634000 0.2634000 0.2366000 0.0000000 0.0268000 -0.0000000 0.2634000 0.2366000 0.2634000 -0.0000000 0.0000000 0.0000000 0.2634000 0.2634000 0.2634000 0.0268000 0.0000000 0.0000000 0.2366000 0.2634000 0.2634000 0.0000000 0.0000000 0.0000000 0.2634000 0.2634000 0.2634000 0.0000000 0.0268000 0.0000000 0.2634000 0.2366000 0.2634000 -0.0000000 0.0000000 0.0268000 0.2634000 0.2634000 0.2366000 0.0268000 0.0000000 -0.0000000 0.2366000 0.2634000 0.2634000 tnons691 0.0000000 0.0000000 0.0000000 0.2636000 0.2636000 0.2636000 0.0000000 0.0272000 0.0000000 0.2636000 0.2364000 0.2636000 0.0272000 0.0000000 0.0000000 0.2364000 0.2636000 0.2636000 0.0000000 0.0000000 0.0272000 0.2636000 0.2636000 0.2364000 0.0272000 0.0000000 0.0000000 0.2364000 0.2636000 0.2636000 0.0000000 0.0272000 0.0000000 0.2636000 0.2364000 0.2636000 0.0000000 0.0000000 0.0000000 0.2636000 0.2636000 0.2636000 0.0000000 0.0000000 0.0272000 0.2636000 0.2636000 0.2364000 0.0272000 0.0000000 0.0000000 0.2364000 0.2636000 0.2636000 0.0000000 0.0272000 0.0000000 0.2636000 0.2364000 0.2636000 0.0000000 0.0000000 0.0272000 0.2636000 0.2636000 0.2364000 0.0000000 0.0000000 0.0000000 0.2636000 0.2636000 0.2636000 0.0000000 0.0000000 0.0272000 0.2636000 0.2636000 0.2364000 0.0000000 0.0272000 0.0000000 0.2636000 0.2364000 0.2636000 0.0272000 0.0000000 0.0000000 0.2364000 0.2636000 0.2636000 0.0000000 0.0000000 0.0000000 0.2636000 0.2636000 0.2636000 0.0000000 0.0000000 0.0272000 0.2636000 0.2636000 0.2364000 0.0000000 0.0272000 0.0000000 0.2636000 0.2364000 0.2636000 0.0000000 0.0000000 0.0000000 0.2636000 0.2636000 0.2636000 0.0272000 0.0000000 0.0000000 0.2364000 0.2636000 0.2636000 0.0000000 0.0000000 0.0000000 0.2636000 0.2636000 0.2636000 0.0000000 0.0272000 0.0000000 0.2636000 0.2364000 0.2636000 0.0000000 0.0000000 0.0272000 0.2636000 0.2636000 0.2364000 0.0272000 0.0000000 0.0000000 0.2364000 0.2636000 0.2636000 tnons692 0.0000000 0.0000000 0.0000000 0.2636000 0.2636000 0.2636000 0.0000000 0.0272000 0.0000000 0.2636000 0.2364000 0.2636000 0.0272000 0.0000000 0.0000000 0.2364000 0.2636000 0.2636000 0.0000000 0.0000000 0.0272000 0.2636000 0.2636000 0.2364000 0.0272000 0.0000000 0.0000000 0.2364000 0.2636000 0.2636000 0.0000000 0.0272000 0.0000000 0.2636000 0.2364000 0.2636000 0.0000000 0.0000000 0.0000000 0.2636000 0.2636000 0.2636000 0.0000000 0.0000000 0.0272000 0.2636000 0.2636000 0.2364000 0.0272000 0.0000000 0.0000000 0.2364000 0.2636000 0.2636000 0.0000000 0.0272000 0.0000000 0.2636000 0.2364000 0.2636000 0.0000000 0.0000000 0.0272000 0.2636000 0.2636000 0.2364000 0.0000000 0.0000000 0.0000000 0.2636000 0.2636000 0.2636000 0.0000000 0.0000000 0.0272000 0.2636000 0.2636000 0.2364000 0.0000000 0.0272000 0.0000000 0.2636000 0.2364000 0.2636000 0.0272000 0.0000000 0.0000000 0.2364000 0.2636000 0.2636000 0.0000000 0.0000000 0.0000000 0.2636000 0.2636000 0.2636000 0.0000000 0.0000000 0.0272000 0.2636000 0.2636000 0.2364000 0.0000000 0.0272000 0.0000000 0.2636000 0.2364000 0.2636000 0.0000000 0.0000000 0.0000000 0.2636000 0.2636000 0.2636000 0.0272000 0.0000000 0.0000000 0.2364000 0.2636000 0.2636000 0.0000000 0.0000000 0.0000000 0.2636000 0.2636000 0.2636000 0.0000000 0.0272000 0.0000000 0.2636000 0.2364000 0.2636000 0.0000000 0.0000000 0.0272000 0.2636000 0.2636000 0.2364000 0.0272000 0.0000000 0.0000000 0.2364000 0.2636000 0.2636000 tnons701 0.0000000 0.0000000 0.0000000 0.2638000 0.2638000 0.2638000 0.0000000 0.0276000 0.0000000 0.2638000 0.2362000 0.2638000 0.0276000 -0.0000000 0.0000000 0.2362000 0.2638000 0.2638000 0.0000000 -0.0000000 0.0276000 0.2638000 0.2638000 0.2362000 0.0276000 0.0000000 0.0000000 0.2362000 0.2638000 0.2638000 0.0000000 0.0276000 0.0000000 0.2638000 0.2362000 0.2638000 0.0000000 -0.0000000 0.0000000 0.2638000 0.2638000 0.2638000 0.0000000 -0.0000000 0.0276000 0.2638000 0.2638000 0.2362000 0.0276000 0.0000000 0.0000000 0.2362000 0.2638000 0.2638000 0.0000000 0.0276000 0.0000000 0.2638000 0.2362000 0.2638000 0.0000000 -0.0000000 0.0276000 0.2638000 0.2638000 0.2362000 0.0000000 -0.0000000 0.0000000 0.2638000 0.2638000 0.2638000 0.0000000 0.0000000 0.0276000 0.2638000 0.2638000 0.2362000 0.0000000 0.0276000 0.0000000 0.2638000 0.2362000 0.2638000 0.0276000 -0.0000000 0.0000000 0.2362000 0.2638000 0.2638000 0.0000000 -0.0000000 0.0000000 0.2638000 0.2638000 0.2638000 0.0000000 0.0000000 0.0276000 0.2638000 0.2638000 0.2362000 0.0000000 0.0276000 0.0000000 0.2638000 0.2362000 0.2638000 0.0000000 -0.0000000 0.0000000 0.2638000 0.2638000 0.2638000 0.0276000 -0.0000000 0.0000000 0.2362000 0.2638000 0.2638000 0.0000000 0.0000000 0.0000000 0.2638000 0.2638000 0.2638000 0.0000000 0.0276000 0.0000000 0.2638000 0.2362000 0.2638000 0.0000000 -0.0000000 0.0276000 0.2638000 0.2638000 0.2362000 0.0276000 -0.0000000 0.0000000 0.2362000 0.2638000 0.2638000 tnons702 0.0000000 0.0000000 0.0000000 0.2638000 0.2638000 0.2638000 0.0000000 0.0276000 0.0000000 0.2638000 0.2362000 0.2638000 0.0276000 -0.0000000 0.0000000 0.2362000 0.2638000 0.2638000 0.0000000 -0.0000000 0.0276000 0.2638000 0.2638000 0.2362000 0.0276000 0.0000000 0.0000000 0.2362000 0.2638000 0.2638000 0.0000000 0.0276000 0.0000000 0.2638000 0.2362000 0.2638000 0.0000000 -0.0000000 0.0000000 0.2638000 0.2638000 0.2638000 0.0000000 -0.0000000 0.0276000 0.2638000 0.2638000 0.2362000 0.0276000 0.0000000 0.0000000 0.2362000 0.2638000 0.2638000 0.0000000 0.0276000 0.0000000 0.2638000 0.2362000 0.2638000 0.0000000 -0.0000000 0.0276000 0.2638000 0.2638000 0.2362000 0.0000000 -0.0000000 0.0000000 0.2638000 0.2638000 0.2638000 0.0000000 0.0000000 0.0276000 0.2638000 0.2638000 0.2362000 0.0000000 0.0276000 0.0000000 0.2638000 0.2362000 0.2638000 0.0276000 -0.0000000 0.0000000 0.2362000 0.2638000 0.2638000 0.0000000 -0.0000000 0.0000000 0.2638000 0.2638000 0.2638000 0.0000000 0.0000000 0.0276000 0.2638000 0.2638000 0.2362000 0.0000000 0.0276000 0.0000000 0.2638000 0.2362000 0.2638000 0.0000000 -0.0000000 0.0000000 0.2638000 0.2638000 0.2638000 0.0276000 -0.0000000 0.0000000 0.2362000 0.2638000 0.2638000 0.0000000 0.0000000 0.0000000 0.2638000 0.2638000 0.2638000 0.0000000 0.0276000 0.0000000 0.2638000 0.2362000 0.2638000 0.0000000 -0.0000000 0.0276000 0.2638000 0.2638000 0.2362000 0.0276000 -0.0000000 0.0000000 0.2362000 0.2638000 0.2638000 tnons711 0.0000000 0.0000000 0.0000000 0.2640000 0.2640000 0.2640000 0.0000000 0.0280000 0.0000000 0.2640000 0.2360000 0.2640000 0.0280000 0.0000000 0.0000000 0.2360000 0.2640000 0.2640000 0.0000000 0.0000000 0.0280000 0.2640000 0.2640000 0.2360000 0.0280000 0.0000000 0.0000000 0.2360000 0.2640000 0.2640000 0.0000000 0.0280000 0.0000000 0.2640000 0.2360000 0.2640000 0.0000000 0.0000000 0.0000000 0.2640000 0.2640000 0.2640000 0.0000000 0.0000000 0.0280000 0.2640000 0.2640000 0.2360000 0.0280000 0.0000000 0.0000000 0.2360000 0.2640000 0.2640000 0.0000000 0.0280000 0.0000000 0.2640000 0.2360000 0.2640000 0.0000000 0.0000000 0.0280000 0.2640000 0.2640000 0.2360000 0.0000000 0.0000000 0.0000000 0.2640000 0.2640000 0.2640000 0.0000000 0.0000000 0.0280000 0.2640000 0.2640000 0.2360000 0.0000000 0.0280000 0.0000000 0.2640000 0.2360000 0.2640000 0.0280000 0.0000000 0.0000000 0.2360000 0.2640000 0.2640000 0.0000000 0.0000000 0.0000000 0.2640000 0.2640000 0.2640000 0.0000000 0.0000000 0.0280000 0.2640000 0.2640000 0.2360000 0.0000000 0.0280000 0.0000000 0.2640000 0.2360000 0.2640000 0.0000000 0.0000000 0.0000000 0.2640000 0.2640000 0.2640000 0.0280000 0.0000000 0.0000000 0.2360000 0.2640000 0.2640000 0.0000000 0.0000000 0.0000000 0.2640000 0.2640000 0.2640000 0.0000000 0.0280000 0.0000000 0.2640000 0.2360000 0.2640000 0.0000000 0.0000000 0.0280000 0.2640000 0.2640000 0.2360000 0.0280000 0.0000000 0.0000000 0.2360000 0.2640000 0.2640000 tnons712 0.0000000 0.0000000 0.0000000 0.2640000 0.2640000 0.2640000 0.0000000 0.0280000 0.0000000 0.2640000 0.2360000 0.2640000 0.0280000 0.0000000 0.0000000 0.2360000 0.2640000 0.2640000 0.0000000 0.0000000 0.0280000 0.2640000 0.2640000 0.2360000 0.0280000 0.0000000 0.0000000 0.2360000 0.2640000 0.2640000 0.0000000 0.0280000 0.0000000 0.2640000 0.2360000 0.2640000 0.0000000 0.0000000 0.0000000 0.2640000 0.2640000 0.2640000 0.0000000 0.0000000 0.0280000 0.2640000 0.2640000 0.2360000 0.0280000 0.0000000 0.0000000 0.2360000 0.2640000 0.2640000 0.0000000 0.0280000 0.0000000 0.2640000 0.2360000 0.2640000 0.0000000 0.0000000 0.0280000 0.2640000 0.2640000 0.2360000 0.0000000 0.0000000 0.0000000 0.2640000 0.2640000 0.2640000 0.0000000 0.0000000 0.0280000 0.2640000 0.2640000 0.2360000 0.0000000 0.0280000 0.0000000 0.2640000 0.2360000 0.2640000 0.0280000 0.0000000 0.0000000 0.2360000 0.2640000 0.2640000 0.0000000 0.0000000 0.0000000 0.2640000 0.2640000 0.2640000 0.0000000 0.0000000 0.0280000 0.2640000 0.2640000 0.2360000 0.0000000 0.0280000 0.0000000 0.2640000 0.2360000 0.2640000 0.0000000 0.0000000 0.0000000 0.2640000 0.2640000 0.2640000 0.0280000 0.0000000 0.0000000 0.2360000 0.2640000 0.2640000 0.0000000 0.0000000 0.0000000 0.2640000 0.2640000 0.2640000 0.0000000 0.0280000 0.0000000 0.2640000 0.2360000 0.2640000 0.0000000 0.0000000 0.0280000 0.2640000 0.2640000 0.2360000 0.0280000 0.0000000 0.0000000 0.2360000 0.2640000 0.2640000 tnons721 0.0000000 0.0000000 0.0000000 0.2642000 0.2642000 0.2642000 0.0000000 0.0284000 0.0000000 0.2642000 0.2358000 0.2642000 0.0284000 0.0000000 0.0000000 0.2358000 0.2642000 0.2642000 0.0000000 0.0000000 0.0284000 0.2642000 0.2642000 0.2358000 0.0284000 0.0000000 0.0000000 0.2358000 0.2642000 0.2642000 0.0000000 0.0284000 0.0000000 0.2642000 0.2358000 0.2642000 0.0000000 0.0000000 0.0000000 0.2642000 0.2642000 0.2642000 0.0000000 0.0000000 0.0284000 0.2642000 0.2642000 0.2358000 0.0284000 0.0000000 0.0000000 0.2358000 0.2642000 0.2642000 0.0000000 0.0284000 0.0000000 0.2642000 0.2358000 0.2642000 0.0000000 0.0000000 0.0284000 0.2642000 0.2642000 0.2358000 0.0000000 0.0000000 0.0000000 0.2642000 0.2642000 0.2642000 0.0000000 0.0000000 0.0284000 0.2642000 0.2642000 0.2358000 0.0000000 0.0284000 0.0000000 0.2642000 0.2358000 0.2642000 0.0284000 0.0000000 0.0000000 0.2358000 0.2642000 0.2642000 0.0000000 0.0000000 0.0000000 0.2642000 0.2642000 0.2642000 0.0000000 0.0000000 0.0284000 0.2642000 0.2642000 0.2358000 0.0000000 0.0284000 0.0000000 0.2642000 0.2358000 0.2642000 0.0000000 0.0000000 0.0000000 0.2642000 0.2642000 0.2642000 0.0284000 0.0000000 0.0000000 0.2358000 0.2642000 0.2642000 0.0000000 0.0000000 0.0000000 0.2642000 0.2642000 0.2642000 0.0000000 0.0284000 0.0000000 0.2642000 0.2358000 0.2642000 0.0000000 0.0000000 0.0284000 0.2642000 0.2642000 0.2358000 0.0284000 0.0000000 0.0000000 0.2358000 0.2642000 0.2642000 tnons722 0.0000000 0.0000000 0.0000000 0.2642000 0.2642000 0.2642000 0.0000000 0.0284000 0.0000000 0.2642000 0.2358000 0.2642000 0.0284000 0.0000000 0.0000000 0.2358000 0.2642000 0.2642000 0.0000000 0.0000000 0.0284000 0.2642000 0.2642000 0.2358000 0.0284000 0.0000000 0.0000000 0.2358000 0.2642000 0.2642000 0.0000000 0.0284000 0.0000000 0.2642000 0.2358000 0.2642000 0.0000000 0.0000000 0.0000000 0.2642000 0.2642000 0.2642000 0.0000000 0.0000000 0.0284000 0.2642000 0.2642000 0.2358000 0.0284000 0.0000000 0.0000000 0.2358000 0.2642000 0.2642000 0.0000000 0.0284000 0.0000000 0.2642000 0.2358000 0.2642000 0.0000000 0.0000000 0.0284000 0.2642000 0.2642000 0.2358000 0.0000000 0.0000000 0.0000000 0.2642000 0.2642000 0.2642000 0.0000000 0.0000000 0.0284000 0.2642000 0.2642000 0.2358000 0.0000000 0.0284000 0.0000000 0.2642000 0.2358000 0.2642000 0.0284000 0.0000000 0.0000000 0.2358000 0.2642000 0.2642000 0.0000000 0.0000000 0.0000000 0.2642000 0.2642000 0.2642000 0.0000000 0.0000000 0.0284000 0.2642000 0.2642000 0.2358000 0.0000000 0.0284000 0.0000000 0.2642000 0.2358000 0.2642000 0.0000000 0.0000000 0.0000000 0.2642000 0.2642000 0.2642000 0.0284000 0.0000000 0.0000000 0.2358000 0.2642000 0.2642000 0.0000000 0.0000000 0.0000000 0.2642000 0.2642000 0.2642000 0.0000000 0.0284000 0.0000000 0.2642000 0.2358000 0.2642000 0.0000000 0.0000000 0.0284000 0.2642000 0.2642000 0.2358000 0.0284000 0.0000000 0.0000000 0.2358000 0.2642000 0.2642000 tnons731 0.0000000 0.0000000 0.0000000 0.2644000 0.2644000 0.2644000 0.0000000 0.0288000 0.0000000 0.2644000 0.2356000 0.2644000 0.0288000 0.0000000 0.0000000 0.2356000 0.2644000 0.2644000 0.0000000 0.0000000 0.0288000 0.2644000 0.2644000 0.2356000 0.0288000 0.0000000 0.0000000 0.2356000 0.2644000 0.2644000 0.0000000 0.0288000 0.0000000 0.2644000 0.2356000 0.2644000 0.0000000 0.0000000 0.0000000 0.2644000 0.2644000 0.2644000 0.0000000 0.0000000 0.0288000 0.2644000 0.2644000 0.2356000 0.0288000 0.0000000 0.0000000 0.2356000 0.2644000 0.2644000 0.0000000 0.0288000 0.0000000 0.2644000 0.2356000 0.2644000 0.0000000 0.0000000 0.0288000 0.2644000 0.2644000 0.2356000 0.0000000 0.0000000 0.0000000 0.2644000 0.2644000 0.2644000 0.0000000 0.0000000 0.0288000 0.2644000 0.2644000 0.2356000 0.0000000 0.0288000 0.0000000 0.2644000 0.2356000 0.2644000 0.0288000 0.0000000 0.0000000 0.2356000 0.2644000 0.2644000 0.0000000 0.0000000 0.0000000 0.2644000 0.2644000 0.2644000 0.0000000 0.0000000 0.0288000 0.2644000 0.2644000 0.2356000 0.0000000 0.0288000 0.0000000 0.2644000 0.2356000 0.2644000 0.0000000 0.0000000 0.0000000 0.2644000 0.2644000 0.2644000 0.0288000 0.0000000 0.0000000 0.2356000 0.2644000 0.2644000 0.0000000 0.0000000 0.0000000 0.2644000 0.2644000 0.2644000 0.0000000 0.0288000 0.0000000 0.2644000 0.2356000 0.2644000 0.0000000 0.0000000 0.0288000 0.2644000 0.2644000 0.2356000 0.0288000 0.0000000 0.0000000 0.2356000 0.2644000 0.2644000 tnons732 0.0000000 0.0000000 0.0000000 0.2644000 0.2644000 0.2644000 0.0000000 0.0288000 0.0000000 0.2644000 0.2356000 0.2644000 0.0288000 0.0000000 0.0000000 0.2356000 0.2644000 0.2644000 0.0000000 0.0000000 0.0288000 0.2644000 0.2644000 0.2356000 0.0288000 0.0000000 0.0000000 0.2356000 0.2644000 0.2644000 0.0000000 0.0288000 0.0000000 0.2644000 0.2356000 0.2644000 0.0000000 0.0000000 0.0000000 0.2644000 0.2644000 0.2644000 0.0000000 0.0000000 0.0288000 0.2644000 0.2644000 0.2356000 0.0288000 0.0000000 0.0000000 0.2356000 0.2644000 0.2644000 0.0000000 0.0288000 0.0000000 0.2644000 0.2356000 0.2644000 0.0000000 0.0000000 0.0288000 0.2644000 0.2644000 0.2356000 0.0000000 0.0000000 0.0000000 0.2644000 0.2644000 0.2644000 0.0000000 0.0000000 0.0288000 0.2644000 0.2644000 0.2356000 0.0000000 0.0288000 0.0000000 0.2644000 0.2356000 0.2644000 0.0288000 0.0000000 0.0000000 0.2356000 0.2644000 0.2644000 0.0000000 0.0000000 0.0000000 0.2644000 0.2644000 0.2644000 0.0000000 0.0000000 0.0288000 0.2644000 0.2644000 0.2356000 0.0000000 0.0288000 0.0000000 0.2644000 0.2356000 0.2644000 0.0000000 0.0000000 0.0000000 0.2644000 0.2644000 0.2644000 0.0288000 0.0000000 0.0000000 0.2356000 0.2644000 0.2644000 0.0000000 0.0000000 0.0000000 0.2644000 0.2644000 0.2644000 0.0000000 0.0288000 0.0000000 0.2644000 0.2356000 0.2644000 0.0000000 0.0000000 0.0288000 0.2644000 0.2644000 0.2356000 0.0288000 0.0000000 0.0000000 0.2356000 0.2644000 0.2644000 tnons741 0.0000000 0.0000000 0.0000000 0.2646000 0.2646000 0.2646000 0.0000000 0.0292000 0.0000000 0.2646000 0.2354000 0.2646000 0.0292000 0.0000000 0.0000000 0.2354000 0.2646000 0.2646000 0.0000000 0.0000000 0.0292000 0.2646000 0.2646000 0.2354000 0.0292000 0.0000000 0.0000000 0.2354000 0.2646000 0.2646000 0.0000000 0.0292000 0.0000000 0.2646000 0.2354000 0.2646000 0.0000000 0.0000000 0.0000000 0.2646000 0.2646000 0.2646000 0.0000000 0.0000000 0.0292000 0.2646000 0.2646000 0.2354000 0.0292000 0.0000000 0.0000000 0.2354000 0.2646000 0.2646000 0.0000000 0.0292000 0.0000000 0.2646000 0.2354000 0.2646000 0.0000000 0.0000000 0.0292000 0.2646000 0.2646000 0.2354000 0.0000000 0.0000000 0.0000000 0.2646000 0.2646000 0.2646000 0.0000000 0.0000000 0.0292000 0.2646000 0.2646000 0.2354000 0.0000000 0.0292000 0.0000000 0.2646000 0.2354000 0.2646000 0.0292000 0.0000000 0.0000000 0.2354000 0.2646000 0.2646000 0.0000000 0.0000000 0.0000000 0.2646000 0.2646000 0.2646000 0.0000000 0.0000000 0.0292000 0.2646000 0.2646000 0.2354000 0.0000000 0.0292000 0.0000000 0.2646000 0.2354000 0.2646000 0.0000000 0.0000000 0.0000000 0.2646000 0.2646000 0.2646000 0.0292000 0.0000000 0.0000000 0.2354000 0.2646000 0.2646000 0.0000000 0.0000000 0.0000000 0.2646000 0.2646000 0.2646000 0.0000000 0.0292000 0.0000000 0.2646000 0.2354000 0.2646000 0.0000000 0.0000000 0.0292000 0.2646000 0.2646000 0.2354000 0.0292000 0.0000000 0.0000000 0.2354000 0.2646000 0.2646000 tnons742 0.0000000 0.0000000 0.0000000 0.2646000 0.2646000 0.2646000 0.0000000 0.0292000 0.0000000 0.2646000 0.2354000 0.2646000 0.0292000 0.0000000 0.0000000 0.2354000 0.2646000 0.2646000 0.0000000 0.0000000 0.0292000 0.2646000 0.2646000 0.2354000 0.0292000 0.0000000 0.0000000 0.2354000 0.2646000 0.2646000 0.0000000 0.0292000 0.0000000 0.2646000 0.2354000 0.2646000 0.0000000 0.0000000 0.0000000 0.2646000 0.2646000 0.2646000 0.0000000 0.0000000 0.0292000 0.2646000 0.2646000 0.2354000 0.0292000 0.0000000 0.0000000 0.2354000 0.2646000 0.2646000 0.0000000 0.0292000 0.0000000 0.2646000 0.2354000 0.2646000 0.0000000 0.0000000 0.0292000 0.2646000 0.2646000 0.2354000 0.0000000 0.0000000 0.0000000 0.2646000 0.2646000 0.2646000 0.0000000 0.0000000 0.0292000 0.2646000 0.2646000 0.2354000 0.0000000 0.0292000 0.0000000 0.2646000 0.2354000 0.2646000 0.0292000 0.0000000 0.0000000 0.2354000 0.2646000 0.2646000 0.0000000 0.0000000 0.0000000 0.2646000 0.2646000 0.2646000 0.0000000 0.0000000 0.0292000 0.2646000 0.2646000 0.2354000 0.0000000 0.0292000 0.0000000 0.2646000 0.2354000 0.2646000 0.0000000 0.0000000 0.0000000 0.2646000 0.2646000 0.2646000 0.0292000 0.0000000 0.0000000 0.2354000 0.2646000 0.2646000 0.0000000 0.0000000 0.0000000 0.2646000 0.2646000 0.2646000 0.0000000 0.0292000 0.0000000 0.2646000 0.2354000 0.2646000 0.0000000 0.0000000 0.0292000 0.2646000 0.2646000 0.2354000 0.0292000 0.0000000 0.0000000 0.2354000 0.2646000 0.2646000 tnons751 0.0000000 0.0000000 0.0000000 0.2648000 0.2648000 0.2648000 0.0000000 0.0296000 0.0000000 0.2648000 0.2352000 0.2648000 0.0296000 0.0000000 0.0000000 0.2352000 0.2648000 0.2648000 0.0000000 0.0000000 0.0296000 0.2648000 0.2648000 0.2352000 0.0296000 0.0000000 0.0000000 0.2352000 0.2648000 0.2648000 0.0000000 0.0296000 0.0000000 0.2648000 0.2352000 0.2648000 0.0000000 0.0000000 0.0000000 0.2648000 0.2648000 0.2648000 0.0000000 0.0000000 0.0296000 0.2648000 0.2648000 0.2352000 0.0296000 0.0000000 0.0000000 0.2352000 0.2648000 0.2648000 0.0000000 0.0296000 0.0000000 0.2648000 0.2352000 0.2648000 0.0000000 0.0000000 0.0296000 0.2648000 0.2648000 0.2352000 0.0000000 0.0000000 0.0000000 0.2648000 0.2648000 0.2648000 0.0000000 0.0000000 0.0296000 0.2648000 0.2648000 0.2352000 0.0000000 0.0296000 0.0000000 0.2648000 0.2352000 0.2648000 0.0296000 0.0000000 0.0000000 0.2352000 0.2648000 0.2648000 0.0000000 0.0000000 0.0000000 0.2648000 0.2648000 0.2648000 0.0000000 0.0000000 0.0296000 0.2648000 0.2648000 0.2352000 0.0000000 0.0296000 0.0000000 0.2648000 0.2352000 0.2648000 0.0000000 0.0000000 0.0000000 0.2648000 0.2648000 0.2648000 0.0296000 0.0000000 0.0000000 0.2352000 0.2648000 0.2648000 0.0000000 0.0000000 0.0000000 0.2648000 0.2648000 0.2648000 0.0000000 0.0296000 0.0000000 0.2648000 0.2352000 0.2648000 0.0000000 0.0000000 0.0296000 0.2648000 0.2648000 0.2352000 0.0296000 0.0000000 0.0000000 0.2352000 0.2648000 0.2648000 tnons752 0.0000000 0.0000000 0.0000000 0.2648000 0.2648000 0.2648000 0.0000000 0.0296000 0.0000000 0.2648000 0.2352000 0.2648000 0.0296000 0.0000000 0.0000000 0.2352000 0.2648000 0.2648000 0.0000000 0.0000000 0.0296000 0.2648000 0.2648000 0.2352000 0.0296000 0.0000000 0.0000000 0.2352000 0.2648000 0.2648000 0.0000000 0.0296000 0.0000000 0.2648000 0.2352000 0.2648000 0.0000000 0.0000000 0.0000000 0.2648000 0.2648000 0.2648000 0.0000000 0.0000000 0.0296000 0.2648000 0.2648000 0.2352000 0.0296000 0.0000000 0.0000000 0.2352000 0.2648000 0.2648000 0.0000000 0.0296000 0.0000000 0.2648000 0.2352000 0.2648000 0.0000000 0.0000000 0.0296000 0.2648000 0.2648000 0.2352000 0.0000000 0.0000000 0.0000000 0.2648000 0.2648000 0.2648000 0.0000000 0.0000000 0.0296000 0.2648000 0.2648000 0.2352000 0.0000000 0.0296000 0.0000000 0.2648000 0.2352000 0.2648000 0.0296000 0.0000000 0.0000000 0.2352000 0.2648000 0.2648000 0.0000000 0.0000000 0.0000000 0.2648000 0.2648000 0.2648000 0.0000000 0.0000000 0.0296000 0.2648000 0.2648000 0.2352000 0.0000000 0.0296000 0.0000000 0.2648000 0.2352000 0.2648000 0.0000000 0.0000000 0.0000000 0.2648000 0.2648000 0.2648000 0.0296000 0.0000000 0.0000000 0.2352000 0.2648000 0.2648000 0.0000000 0.0000000 0.0000000 0.2648000 0.2648000 0.2648000 0.0000000 0.0296000 0.0000000 0.2648000 0.2352000 0.2648000 0.0000000 0.0000000 0.0296000 0.2648000 0.2648000 0.2352000 0.0296000 0.0000000 0.0000000 0.2352000 0.2648000 0.2648000 tnons761 0.0000000 0.0000000 0.0000000 0.2650000 0.2650000 0.2650000 0.0000000 0.0300000 0.0000000 0.2650000 0.2350000 0.2650000 0.0300000 0.0000000 0.0000000 0.2350000 0.2650000 0.2650000 0.0000000 0.0000000 0.0300000 0.2650000 0.2650000 0.2350000 0.0300000 0.0000000 0.0000000 0.2350000 0.2650000 0.2650000 0.0000000 0.0300000 0.0000000 0.2650000 0.2350000 0.2650000 0.0000000 0.0000000 0.0000000 0.2650000 0.2650000 0.2650000 0.0000000 0.0000000 0.0300000 0.2650000 0.2650000 0.2350000 0.0300000 0.0000000 0.0000000 0.2350000 0.2650000 0.2650000 0.0000000 0.0300000 0.0000000 0.2650000 0.2350000 0.2650000 0.0000000 0.0000000 0.0300000 0.2650000 0.2650000 0.2350000 0.0000000 0.0000000 0.0000000 0.2650000 0.2650000 0.2650000 0.0000000 0.0000000 0.0300000 0.2650000 0.2650000 0.2350000 0.0000000 0.0300000 0.0000000 0.2650000 0.2350000 0.2650000 0.0300000 0.0000000 0.0000000 0.2350000 0.2650000 0.2650000 0.0000000 0.0000000 0.0000000 0.2650000 0.2650000 0.2650000 0.0000000 0.0000000 0.0300000 0.2650000 0.2650000 0.2350000 0.0000000 0.0300000 0.0000000 0.2650000 0.2350000 0.2650000 0.0000000 0.0000000 0.0000000 0.2650000 0.2650000 0.2650000 0.0300000 0.0000000 0.0000000 0.2350000 0.2650000 0.2650000 0.0000000 0.0000000 0.0000000 0.2650000 0.2650000 0.2650000 0.0000000 0.0300000 0.0000000 0.2650000 0.2350000 0.2650000 0.0000000 0.0000000 0.0300000 0.2650000 0.2650000 0.2350000 0.0300000 0.0000000 0.0000000 0.2350000 0.2650000 0.2650000 tnons762 0.0000000 0.0000000 0.0000000 0.2650000 0.2650000 0.2650000 0.0000000 0.0300000 0.0000000 0.2650000 0.2350000 0.2650000 0.0300000 0.0000000 0.0000000 0.2350000 0.2650000 0.2650000 0.0000000 0.0000000 0.0300000 0.2650000 0.2650000 0.2350000 0.0300000 0.0000000 0.0000000 0.2350000 0.2650000 0.2650000 0.0000000 0.0300000 0.0000000 0.2650000 0.2350000 0.2650000 0.0000000 0.0000000 0.0000000 0.2650000 0.2650000 0.2650000 0.0000000 0.0000000 0.0300000 0.2650000 0.2650000 0.2350000 0.0300000 0.0000000 0.0000000 0.2350000 0.2650000 0.2650000 0.0000000 0.0300000 0.0000000 0.2650000 0.2350000 0.2650000 0.0000000 0.0000000 0.0300000 0.2650000 0.2650000 0.2350000 0.0000000 0.0000000 0.0000000 0.2650000 0.2650000 0.2650000 0.0000000 0.0000000 0.0300000 0.2650000 0.2650000 0.2350000 0.0000000 0.0300000 0.0000000 0.2650000 0.2350000 0.2650000 0.0300000 0.0000000 0.0000000 0.2350000 0.2650000 0.2650000 0.0000000 0.0000000 0.0000000 0.2650000 0.2650000 0.2650000 0.0000000 0.0000000 0.0300000 0.2650000 0.2650000 0.2350000 0.0000000 0.0300000 0.0000000 0.2650000 0.2350000 0.2650000 0.0000000 0.0000000 0.0000000 0.2650000 0.2650000 0.2650000 0.0300000 0.0000000 0.0000000 0.2350000 0.2650000 0.2650000 0.0000000 0.0000000 0.0000000 0.2650000 0.2650000 0.2650000 0.0000000 0.0300000 0.0000000 0.2650000 0.2350000 0.2650000 0.0000000 0.0000000 0.0300000 0.2650000 0.2650000 0.2350000 0.0300000 0.0000000 0.0000000 0.2350000 0.2650000 0.2650000 tnons771 0.0000000 0.0000000 0.0000000 0.2652000 0.2652000 0.2652000 0.0000000 0.0304000 0.0000000 0.2652000 0.2348000 0.2652000 0.0304000 0.0000000 0.0000000 0.2348000 0.2652000 0.2652000 0.0000000 0.0000000 0.0304000 0.2652000 0.2652000 0.2348000 0.0304000 0.0000000 0.0000000 0.2348000 0.2652000 0.2652000 0.0000000 0.0304000 0.0000000 0.2652000 0.2348000 0.2652000 0.0000000 0.0000000 0.0000000 0.2652000 0.2652000 0.2652000 0.0000000 0.0000000 0.0304000 0.2652000 0.2652000 0.2348000 0.0304000 0.0000000 0.0000000 0.2348000 0.2652000 0.2652000 0.0000000 0.0304000 0.0000000 0.2652000 0.2348000 0.2652000 0.0000000 0.0000000 0.0304000 0.2652000 0.2652000 0.2348000 0.0000000 0.0000000 0.0000000 0.2652000 0.2652000 0.2652000 0.0000000 0.0000000 0.0304000 0.2652000 0.2652000 0.2348000 0.0000000 0.0304000 0.0000000 0.2652000 0.2348000 0.2652000 0.0304000 0.0000000 0.0000000 0.2348000 0.2652000 0.2652000 0.0000000 0.0000000 0.0000000 0.2652000 0.2652000 0.2652000 0.0000000 0.0000000 0.0304000 0.2652000 0.2652000 0.2348000 0.0000000 0.0304000 0.0000000 0.2652000 0.2348000 0.2652000 0.0000000 0.0000000 0.0000000 0.2652000 0.2652000 0.2652000 0.0304000 0.0000000 0.0000000 0.2348000 0.2652000 0.2652000 0.0000000 0.0000000 0.0000000 0.2652000 0.2652000 0.2652000 0.0000000 0.0304000 0.0000000 0.2652000 0.2348000 0.2652000 0.0000000 0.0000000 0.0304000 0.2652000 0.2652000 0.2348000 0.0304000 0.0000000 0.0000000 0.2348000 0.2652000 0.2652000 tnons772 0.0000000 0.0000000 0.0000000 0.2652000 0.2652000 0.2652000 0.0000000 0.0304000 0.0000000 0.2652000 0.2348000 0.2652000 0.0304000 0.0000000 0.0000000 0.2348000 0.2652000 0.2652000 0.0000000 0.0000000 0.0304000 0.2652000 0.2652000 0.2348000 0.0304000 0.0000000 0.0000000 0.2348000 0.2652000 0.2652000 0.0000000 0.0304000 0.0000000 0.2652000 0.2348000 0.2652000 0.0000000 0.0000000 0.0000000 0.2652000 0.2652000 0.2652000 0.0000000 0.0000000 0.0304000 0.2652000 0.2652000 0.2348000 0.0304000 0.0000000 0.0000000 0.2348000 0.2652000 0.2652000 0.0000000 0.0304000 0.0000000 0.2652000 0.2348000 0.2652000 0.0000000 0.0000000 0.0304000 0.2652000 0.2652000 0.2348000 0.0000000 0.0000000 0.0000000 0.2652000 0.2652000 0.2652000 0.0000000 0.0000000 0.0304000 0.2652000 0.2652000 0.2348000 0.0000000 0.0304000 0.0000000 0.2652000 0.2348000 0.2652000 0.0304000 0.0000000 0.0000000 0.2348000 0.2652000 0.2652000 0.0000000 0.0000000 0.0000000 0.2652000 0.2652000 0.2652000 0.0000000 0.0000000 0.0304000 0.2652000 0.2652000 0.2348000 0.0000000 0.0304000 0.0000000 0.2652000 0.2348000 0.2652000 0.0000000 0.0000000 0.0000000 0.2652000 0.2652000 0.2652000 0.0304000 0.0000000 0.0000000 0.2348000 0.2652000 0.2652000 0.0000000 0.0000000 0.0000000 0.2652000 0.2652000 0.2652000 0.0000000 0.0304000 0.0000000 0.2652000 0.2348000 0.2652000 0.0000000 0.0000000 0.0304000 0.2652000 0.2652000 0.2348000 0.0304000 0.0000000 0.0000000 0.2348000 0.2652000 0.2652000 tnons781 0.0000000 0.0000000 0.0000000 0.2654000 0.2654000 0.2654000 0.0000000 0.0308000 0.0000000 0.2654000 0.2346000 0.2654000 0.0308000 0.0000000 0.0000000 0.2346000 0.2654000 0.2654000 0.0000000 0.0000000 0.0308000 0.2654000 0.2654000 0.2346000 0.0308000 0.0000000 0.0000000 0.2346000 0.2654000 0.2654000 0.0000000 0.0308000 0.0000000 0.2654000 0.2346000 0.2654000 0.0000000 0.0000000 0.0000000 0.2654000 0.2654000 0.2654000 0.0000000 0.0000000 0.0308000 0.2654000 0.2654000 0.2346000 0.0308000 0.0000000 0.0000000 0.2346000 0.2654000 0.2654000 0.0000000 0.0308000 0.0000000 0.2654000 0.2346000 0.2654000 0.0000000 0.0000000 0.0308000 0.2654000 0.2654000 0.2346000 0.0000000 0.0000000 0.0000000 0.2654000 0.2654000 0.2654000 0.0000000 0.0000000 0.0308000 0.2654000 0.2654000 0.2346000 0.0000000 0.0308000 0.0000000 0.2654000 0.2346000 0.2654000 0.0308000 0.0000000 0.0000000 0.2346000 0.2654000 0.2654000 0.0000000 0.0000000 0.0000000 0.2654000 0.2654000 0.2654000 0.0000000 0.0000000 0.0308000 0.2654000 0.2654000 0.2346000 0.0000000 0.0308000 0.0000000 0.2654000 0.2346000 0.2654000 0.0000000 0.0000000 0.0000000 0.2654000 0.2654000 0.2654000 0.0308000 0.0000000 0.0000000 0.2346000 0.2654000 0.2654000 0.0000000 0.0000000 0.0000000 0.2654000 0.2654000 0.2654000 0.0000000 0.0308000 0.0000000 0.2654000 0.2346000 0.2654000 0.0000000 0.0000000 0.0308000 0.2654000 0.2654000 0.2346000 0.0308000 0.0000000 0.0000000 0.2346000 0.2654000 0.2654000 tnons782 0.0000000 0.0000000 0.0000000 0.2654000 0.2654000 0.2654000 0.0000000 0.0308000 0.0000000 0.2654000 0.2346000 0.2654000 0.0308000 0.0000000 0.0000000 0.2346000 0.2654000 0.2654000 0.0000000 0.0000000 0.0308000 0.2654000 0.2654000 0.2346000 0.0308000 0.0000000 0.0000000 0.2346000 0.2654000 0.2654000 0.0000000 0.0308000 0.0000000 0.2654000 0.2346000 0.2654000 0.0000000 0.0000000 0.0000000 0.2654000 0.2654000 0.2654000 0.0000000 0.0000000 0.0308000 0.2654000 0.2654000 0.2346000 0.0308000 0.0000000 0.0000000 0.2346000 0.2654000 0.2654000 0.0000000 0.0308000 0.0000000 0.2654000 0.2346000 0.2654000 0.0000000 0.0000000 0.0308000 0.2654000 0.2654000 0.2346000 0.0000000 0.0000000 0.0000000 0.2654000 0.2654000 0.2654000 0.0000000 0.0000000 0.0308000 0.2654000 0.2654000 0.2346000 0.0000000 0.0308000 0.0000000 0.2654000 0.2346000 0.2654000 0.0308000 0.0000000 0.0000000 0.2346000 0.2654000 0.2654000 0.0000000 0.0000000 0.0000000 0.2654000 0.2654000 0.2654000 0.0000000 0.0000000 0.0308000 0.2654000 0.2654000 0.2346000 0.0000000 0.0308000 0.0000000 0.2654000 0.2346000 0.2654000 0.0000000 0.0000000 0.0000000 0.2654000 0.2654000 0.2654000 0.0308000 0.0000000 0.0000000 0.2346000 0.2654000 0.2654000 0.0000000 0.0000000 0.0000000 0.2654000 0.2654000 0.2654000 0.0000000 0.0308000 0.0000000 0.2654000 0.2346000 0.2654000 0.0000000 0.0000000 0.0308000 0.2654000 0.2654000 0.2346000 0.0308000 0.0000000 0.0000000 0.2346000 0.2654000 0.2654000 tnons791 0.0000000 0.0000000 0.0000000 0.2656000 0.2656000 0.2656000 0.0000000 0.0312000 0.0000000 0.2656000 0.2344000 0.2656000 0.0312000 0.0000000 0.0000000 0.2344000 0.2656000 0.2656000 0.0000000 0.0000000 0.0312000 0.2656000 0.2656000 0.2344000 0.0312000 0.0000000 0.0000000 0.2344000 0.2656000 0.2656000 0.0000000 0.0312000 0.0000000 0.2656000 0.2344000 0.2656000 0.0000000 0.0000000 0.0000000 0.2656000 0.2656000 0.2656000 0.0000000 0.0000000 0.0312000 0.2656000 0.2656000 0.2344000 0.0312000 0.0000000 0.0000000 0.2344000 0.2656000 0.2656000 0.0000000 0.0312000 0.0000000 0.2656000 0.2344000 0.2656000 0.0000000 0.0000000 0.0312000 0.2656000 0.2656000 0.2344000 0.0000000 0.0000000 0.0000000 0.2656000 0.2656000 0.2656000 0.0000000 0.0000000 0.0312000 0.2656000 0.2656000 0.2344000 0.0000000 0.0312000 0.0000000 0.2656000 0.2344000 0.2656000 0.0312000 0.0000000 0.0000000 0.2344000 0.2656000 0.2656000 0.0000000 0.0000000 0.0000000 0.2656000 0.2656000 0.2656000 0.0000000 0.0000000 0.0312000 0.2656000 0.2656000 0.2344000 0.0000000 0.0312000 0.0000000 0.2656000 0.2344000 0.2656000 0.0000000 0.0000000 0.0000000 0.2656000 0.2656000 0.2656000 0.0312000 0.0000000 0.0000000 0.2344000 0.2656000 0.2656000 0.0000000 0.0000000 0.0000000 0.2656000 0.2656000 0.2656000 0.0000000 0.0312000 0.0000000 0.2656000 0.2344000 0.2656000 0.0000000 0.0000000 0.0312000 0.2656000 0.2656000 0.2344000 0.0312000 0.0000000 0.0000000 0.2344000 0.2656000 0.2656000 tnons792 0.0000000 0.0000000 0.0000000 0.2656000 0.2656000 0.2656000 0.0000000 0.0312000 0.0000000 0.2656000 0.2344000 0.2656000 0.0312000 0.0000000 0.0000000 0.2344000 0.2656000 0.2656000 0.0000000 0.0000000 0.0312000 0.2656000 0.2656000 0.2344000 0.0312000 0.0000000 0.0000000 0.2344000 0.2656000 0.2656000 0.0000000 0.0312000 0.0000000 0.2656000 0.2344000 0.2656000 0.0000000 0.0000000 0.0000000 0.2656000 0.2656000 0.2656000 0.0000000 0.0000000 0.0312000 0.2656000 0.2656000 0.2344000 0.0312000 0.0000000 0.0000000 0.2344000 0.2656000 0.2656000 0.0000000 0.0312000 0.0000000 0.2656000 0.2344000 0.2656000 0.0000000 0.0000000 0.0312000 0.2656000 0.2656000 0.2344000 0.0000000 0.0000000 0.0000000 0.2656000 0.2656000 0.2656000 0.0000000 0.0000000 0.0312000 0.2656000 0.2656000 0.2344000 0.0000000 0.0312000 0.0000000 0.2656000 0.2344000 0.2656000 0.0312000 0.0000000 0.0000000 0.2344000 0.2656000 0.2656000 0.0000000 0.0000000 0.0000000 0.2656000 0.2656000 0.2656000 0.0000000 0.0000000 0.0312000 0.2656000 0.2656000 0.2344000 0.0000000 0.0312000 0.0000000 0.2656000 0.2344000 0.2656000 0.0000000 0.0000000 0.0000000 0.2656000 0.2656000 0.2656000 0.0312000 0.0000000 0.0000000 0.2344000 0.2656000 0.2656000 0.0000000 0.0000000 0.0000000 0.2656000 0.2656000 0.2656000 0.0000000 0.0312000 0.0000000 0.2656000 0.2344000 0.2656000 0.0000000 0.0000000 0.0312000 0.2656000 0.2656000 0.2344000 0.0312000 0.0000000 0.0000000 0.2344000 0.2656000 0.2656000 tnons801 0.0000000 0.0000000 0.0000000 0.2658000 0.2658000 0.2658000 0.0000000 0.0316000 0.0000000 0.2658000 0.2342000 0.2658000 0.0316000 0.0000000 -0.0000000 0.2342000 0.2658000 0.2658000 -0.0000000 0.0000000 0.0316000 0.2658000 0.2658000 0.2342000 0.0316000 0.0000000 0.0000000 0.2342000 0.2658000 0.2658000 -0.0000000 0.0316000 0.0000000 0.2658000 0.2342000 0.2658000 0.0000000 0.0000000 -0.0000000 0.2658000 0.2658000 0.2658000 0.0000000 0.0000000 0.0316000 0.2658000 0.2658000 0.2342000 0.0316000 0.0000000 0.0000000 0.2342000 0.2658000 0.2658000 -0.0000000 0.0316000 0.0000000 0.2658000 0.2342000 0.2658000 0.0000000 0.0000000 0.0316000 0.2658000 0.2658000 0.2342000 0.0000000 0.0000000 -0.0000000 0.2658000 0.2658000 0.2658000 0.0000000 0.0000000 0.0316000 0.2658000 0.2658000 0.2342000 0.0000000 0.0316000 -0.0000000 0.2658000 0.2342000 0.2658000 0.0316000 0.0000000 0.0000000 0.2342000 0.2658000 0.2658000 -0.0000000 0.0000000 0.0000000 0.2658000 0.2658000 0.2658000 0.0000000 0.0000000 0.0316000 0.2658000 0.2658000 0.2342000 0.0000000 0.0316000 -0.0000000 0.2658000 0.2342000 0.2658000 -0.0000000 0.0000000 0.0000000 0.2658000 0.2658000 0.2658000 0.0316000 0.0000000 0.0000000 0.2342000 0.2658000 0.2658000 0.0000000 0.0000000 0.0000000 0.2658000 0.2658000 0.2658000 0.0000000 0.0316000 0.0000000 0.2658000 0.2342000 0.2658000 -0.0000000 0.0000000 0.0316000 0.2658000 0.2658000 0.2342000 0.0316000 0.0000000 -0.0000000 0.2342000 0.2658000 0.2658000 tnons802 0.0000000 0.0000000 0.0000000 0.2658000 0.2658000 0.2658000 0.0000000 0.0316000 0.0000000 0.2658000 0.2342000 0.2658000 0.0316000 0.0000000 -0.0000000 0.2342000 0.2658000 0.2658000 -0.0000000 0.0000000 0.0316000 0.2658000 0.2658000 0.2342000 0.0316000 0.0000000 0.0000000 0.2342000 0.2658000 0.2658000 -0.0000000 0.0316000 0.0000000 0.2658000 0.2342000 0.2658000 0.0000000 0.0000000 -0.0000000 0.2658000 0.2658000 0.2658000 0.0000000 0.0000000 0.0316000 0.2658000 0.2658000 0.2342000 0.0316000 0.0000000 0.0000000 0.2342000 0.2658000 0.2658000 -0.0000000 0.0316000 0.0000000 0.2658000 0.2342000 0.2658000 0.0000000 0.0000000 0.0316000 0.2658000 0.2658000 0.2342000 0.0000000 0.0000000 -0.0000000 0.2658000 0.2658000 0.2658000 0.0000000 0.0000000 0.0316000 0.2658000 0.2658000 0.2342000 0.0000000 0.0316000 -0.0000000 0.2658000 0.2342000 0.2658000 0.0316000 0.0000000 0.0000000 0.2342000 0.2658000 0.2658000 -0.0000000 0.0000000 0.0000000 0.2658000 0.2658000 0.2658000 0.0000000 0.0000000 0.0316000 0.2658000 0.2658000 0.2342000 0.0000000 0.0316000 -0.0000000 0.2658000 0.2342000 0.2658000 -0.0000000 0.0000000 0.0000000 0.2658000 0.2658000 0.2658000 0.0316000 0.0000000 0.0000000 0.2342000 0.2658000 0.2658000 0.0000000 0.0000000 0.0000000 0.2658000 0.2658000 0.2658000 0.0000000 0.0316000 0.0000000 0.2658000 0.2342000 0.2658000 -0.0000000 0.0000000 0.0316000 0.2658000 0.2658000 0.2342000 0.0316000 0.0000000 -0.0000000 0.2342000 0.2658000 0.2658000 tnons811 0.0000000 0.0000000 0.0000000 0.2660000 0.2660000 0.2660000 0.0000000 0.0320000 0.0000000 0.2660000 0.2340000 0.2660000 0.0320000 0.0000000 0.0000000 0.2340000 0.2660000 0.2660000 0.0000000 0.0000000 0.0320000 0.2660000 0.2660000 0.2340000 0.0320000 0.0000000 0.0000000 0.2340000 0.2660000 0.2660000 0.0000000 0.0320000 0.0000000 0.2660000 0.2340000 0.2660000 0.0000000 0.0000000 0.0000000 0.2660000 0.2660000 0.2660000 0.0000000 0.0000000 0.0320000 0.2660000 0.2660000 0.2340000 0.0320000 0.0000000 0.0000000 0.2340000 0.2660000 0.2660000 0.0000000 0.0320000 0.0000000 0.2660000 0.2340000 0.2660000 0.0000000 0.0000000 0.0320000 0.2660000 0.2660000 0.2340000 0.0000000 0.0000000 0.0000000 0.2660000 0.2660000 0.2660000 0.0000000 0.0000000 0.0320000 0.2660000 0.2660000 0.2340000 0.0000000 0.0320000 0.0000000 0.2660000 0.2340000 0.2660000 0.0320000 0.0000000 0.0000000 0.2340000 0.2660000 0.2660000 0.0000000 0.0000000 0.0000000 0.2660000 0.2660000 0.2660000 0.0000000 0.0000000 0.0320000 0.2660000 0.2660000 0.2340000 0.0000000 0.0320000 0.0000000 0.2660000 0.2340000 0.2660000 0.0000000 0.0000000 0.0000000 0.2660000 0.2660000 0.2660000 0.0320000 0.0000000 0.0000000 0.2340000 0.2660000 0.2660000 0.0000000 0.0000000 0.0000000 0.2660000 0.2660000 0.2660000 0.0000000 0.0320000 0.0000000 0.2660000 0.2340000 0.2660000 0.0000000 0.0000000 0.0320000 0.2660000 0.2660000 0.2340000 0.0320000 0.0000000 0.0000000 0.2340000 0.2660000 0.2660000 tnons812 0.0000000 0.0000000 0.0000000 0.2660000 0.2660000 0.2660000 0.0000000 0.0320000 0.0000000 0.2660000 0.2340000 0.2660000 0.0320000 0.0000000 0.0000000 0.2340000 0.2660000 0.2660000 0.0000000 0.0000000 0.0320000 0.2660000 0.2660000 0.2340000 0.0320000 0.0000000 0.0000000 0.2340000 0.2660000 0.2660000 0.0000000 0.0320000 0.0000000 0.2660000 0.2340000 0.2660000 0.0000000 0.0000000 0.0000000 0.2660000 0.2660000 0.2660000 0.0000000 0.0000000 0.0320000 0.2660000 0.2660000 0.2340000 0.0320000 0.0000000 0.0000000 0.2340000 0.2660000 0.2660000 0.0000000 0.0320000 0.0000000 0.2660000 0.2340000 0.2660000 0.0000000 0.0000000 0.0320000 0.2660000 0.2660000 0.2340000 0.0000000 0.0000000 0.0000000 0.2660000 0.2660000 0.2660000 0.0000000 0.0000000 0.0320000 0.2660000 0.2660000 0.2340000 0.0000000 0.0320000 0.0000000 0.2660000 0.2340000 0.2660000 0.0320000 0.0000000 0.0000000 0.2340000 0.2660000 0.2660000 0.0000000 0.0000000 0.0000000 0.2660000 0.2660000 0.2660000 0.0000000 0.0000000 0.0320000 0.2660000 0.2660000 0.2340000 0.0000000 0.0320000 0.0000000 0.2660000 0.2340000 0.2660000 0.0000000 0.0000000 0.0000000 0.2660000 0.2660000 0.2660000 0.0320000 0.0000000 0.0000000 0.2340000 0.2660000 0.2660000 0.0000000 0.0000000 0.0000000 0.2660000 0.2660000 0.2660000 0.0000000 0.0320000 0.0000000 0.2660000 0.2340000 0.2660000 0.0000000 0.0000000 0.0320000 0.2660000 0.2660000 0.2340000 0.0320000 0.0000000 0.0000000 0.2340000 0.2660000 0.2660000 tnons821 0.0000000 0.0000000 0.0000000 0.2662000 0.2662000 0.2662000 0.0000000 0.0324000 0.0000000 0.2662000 0.2338000 0.2662000 0.0324000 0.0000000 -0.0000000 0.2338000 0.2662000 0.2662000 -0.0000000 0.0000000 0.0324000 0.2662000 0.2662000 0.2338000 0.0324000 0.0000000 0.0000000 0.2338000 0.2662000 0.2662000 -0.0000000 0.0324000 0.0000000 0.2662000 0.2338000 0.2662000 0.0000000 0.0000000 -0.0000000 0.2662000 0.2662000 0.2662000 0.0000000 0.0000000 0.0324000 0.2662000 0.2662000 0.2338000 0.0324000 0.0000000 0.0000000 0.2338000 0.2662000 0.2662000 -0.0000000 0.0324000 0.0000000 0.2662000 0.2338000 0.2662000 0.0000000 0.0000000 0.0324000 0.2662000 0.2662000 0.2338000 0.0000000 0.0000000 -0.0000000 0.2662000 0.2662000 0.2662000 0.0000000 0.0000000 0.0324000 0.2662000 0.2662000 0.2338000 0.0000000 0.0324000 -0.0000000 0.2662000 0.2338000 0.2662000 0.0324000 0.0000000 0.0000000 0.2338000 0.2662000 0.2662000 -0.0000000 0.0000000 0.0000000 0.2662000 0.2662000 0.2662000 0.0000000 0.0000000 0.0324000 0.2662000 0.2662000 0.2338000 0.0000000 0.0324000 -0.0000000 0.2662000 0.2338000 0.2662000 -0.0000000 0.0000000 0.0000000 0.2662000 0.2662000 0.2662000 0.0324000 0.0000000 0.0000000 0.2338000 0.2662000 0.2662000 0.0000000 0.0000000 0.0000000 0.2662000 0.2662000 0.2662000 0.0000000 0.0324000 0.0000000 0.2662000 0.2338000 0.2662000 -0.0000000 0.0000000 0.0324000 0.2662000 0.2662000 0.2338000 0.0324000 0.0000000 -0.0000000 0.2338000 0.2662000 0.2662000 tnons822 0.0000000 0.0000000 0.0000000 0.2662000 0.2662000 0.2662000 0.0000000 0.0324000 0.0000000 0.2662000 0.2338000 0.2662000 0.0324000 0.0000000 -0.0000000 0.2338000 0.2662000 0.2662000 -0.0000000 0.0000000 0.0324000 0.2662000 0.2662000 0.2338000 0.0324000 0.0000000 0.0000000 0.2338000 0.2662000 0.2662000 -0.0000000 0.0324000 0.0000000 0.2662000 0.2338000 0.2662000 0.0000000 0.0000000 -0.0000000 0.2662000 0.2662000 0.2662000 0.0000000 0.0000000 0.0324000 0.2662000 0.2662000 0.2338000 0.0324000 0.0000000 0.0000000 0.2338000 0.2662000 0.2662000 -0.0000000 0.0324000 0.0000000 0.2662000 0.2338000 0.2662000 0.0000000 0.0000000 0.0324000 0.2662000 0.2662000 0.2338000 0.0000000 0.0000000 -0.0000000 0.2662000 0.2662000 0.2662000 0.0000000 0.0000000 0.0324000 0.2662000 0.2662000 0.2338000 0.0000000 0.0324000 -0.0000000 0.2662000 0.2338000 0.2662000 0.0324000 0.0000000 0.0000000 0.2338000 0.2662000 0.2662000 -0.0000000 0.0000000 0.0000000 0.2662000 0.2662000 0.2662000 0.0000000 0.0000000 0.0324000 0.2662000 0.2662000 0.2338000 0.0000000 0.0324000 -0.0000000 0.2662000 0.2338000 0.2662000 -0.0000000 0.0000000 0.0000000 0.2662000 0.2662000 0.2662000 0.0324000 0.0000000 0.0000000 0.2338000 0.2662000 0.2662000 0.0000000 0.0000000 0.0000000 0.2662000 0.2662000 0.2662000 0.0000000 0.0324000 0.0000000 0.2662000 0.2338000 0.2662000 -0.0000000 0.0000000 0.0324000 0.2662000 0.2662000 0.2338000 0.0324000 0.0000000 -0.0000000 0.2338000 0.2662000 0.2662000 tnons831 0.0000000 0.0000000 0.0000000 0.2664000 0.2664000 0.2664000 0.0000000 0.0328000 0.0000000 0.2664000 0.2336000 0.2664000 0.0328000 -0.0000000 0.0000000 0.2336000 0.2664000 0.2664000 0.0000000 -0.0000000 0.0328000 0.2664000 0.2664000 0.2336000 0.0328000 0.0000000 0.0000000 0.2336000 0.2664000 0.2664000 0.0000000 0.0328000 0.0000000 0.2664000 0.2336000 0.2664000 0.0000000 -0.0000000 0.0000000 0.2664000 0.2664000 0.2664000 0.0000000 -0.0000000 0.0328000 0.2664000 0.2664000 0.2336000 0.0328000 0.0000000 0.0000000 0.2336000 0.2664000 0.2664000 0.0000000 0.0328000 0.0000000 0.2664000 0.2336000 0.2664000 0.0000000 -0.0000000 0.0328000 0.2664000 0.2664000 0.2336000 0.0000000 -0.0000000 0.0000000 0.2664000 0.2664000 0.2664000 0.0000000 0.0000000 0.0328000 0.2664000 0.2664000 0.2336000 0.0000000 0.0328000 0.0000000 0.2664000 0.2336000 0.2664000 0.0328000 -0.0000000 0.0000000 0.2336000 0.2664000 0.2664000 0.0000000 -0.0000000 0.0000000 0.2664000 0.2664000 0.2664000 0.0000000 0.0000000 0.0328000 0.2664000 0.2664000 0.2336000 0.0000000 0.0328000 0.0000000 0.2664000 0.2336000 0.2664000 0.0000000 -0.0000000 0.0000000 0.2664000 0.2664000 0.2664000 0.0328000 -0.0000000 0.0000000 0.2336000 0.2664000 0.2664000 0.0000000 0.0000000 0.0000000 0.2664000 0.2664000 0.2664000 0.0000000 0.0328000 0.0000000 0.2664000 0.2336000 0.2664000 0.0000000 -0.0000000 0.0328000 0.2664000 0.2664000 0.2336000 0.0328000 -0.0000000 0.0000000 0.2336000 0.2664000 0.2664000 tnons832 0.0000000 0.0000000 0.0000000 0.2664000 0.2664000 0.2664000 0.0000000 0.0328000 0.0000000 0.2664000 0.2336000 0.2664000 0.0328000 -0.0000000 0.0000000 0.2336000 0.2664000 0.2664000 0.0000000 -0.0000000 0.0328000 0.2664000 0.2664000 0.2336000 0.0328000 0.0000000 0.0000000 0.2336000 0.2664000 0.2664000 0.0000000 0.0328000 0.0000000 0.2664000 0.2336000 0.2664000 0.0000000 -0.0000000 0.0000000 0.2664000 0.2664000 0.2664000 0.0000000 -0.0000000 0.0328000 0.2664000 0.2664000 0.2336000 0.0328000 0.0000000 0.0000000 0.2336000 0.2664000 0.2664000 0.0000000 0.0328000 0.0000000 0.2664000 0.2336000 0.2664000 0.0000000 -0.0000000 0.0328000 0.2664000 0.2664000 0.2336000 0.0000000 -0.0000000 0.0000000 0.2664000 0.2664000 0.2664000 0.0000000 0.0000000 0.0328000 0.2664000 0.2664000 0.2336000 0.0000000 0.0328000 0.0000000 0.2664000 0.2336000 0.2664000 0.0328000 -0.0000000 0.0000000 0.2336000 0.2664000 0.2664000 0.0000000 -0.0000000 0.0000000 0.2664000 0.2664000 0.2664000 0.0000000 0.0000000 0.0328000 0.2664000 0.2664000 0.2336000 0.0000000 0.0328000 0.0000000 0.2664000 0.2336000 0.2664000 0.0000000 -0.0000000 0.0000000 0.2664000 0.2664000 0.2664000 0.0328000 -0.0000000 0.0000000 0.2336000 0.2664000 0.2664000 0.0000000 0.0000000 0.0000000 0.2664000 0.2664000 0.2664000 0.0000000 0.0328000 0.0000000 0.2664000 0.2336000 0.2664000 0.0000000 -0.0000000 0.0328000 0.2664000 0.2664000 0.2336000 0.0328000 -0.0000000 0.0000000 0.2336000 0.2664000 0.2664000 tnons841 0.0000000 0.0000000 0.0000000 0.2666000 0.2666000 0.2666000 0.0000000 0.0332000 0.0000000 0.2666000 0.2334000 0.2666000 0.0332000 0.0000000 0.0000000 0.2334000 0.2666000 0.2666000 0.0000000 0.0000000 0.0332000 0.2666000 0.2666000 0.2334000 0.0332000 0.0000000 0.0000000 0.2334000 0.2666000 0.2666000 0.0000000 0.0332000 0.0000000 0.2666000 0.2334000 0.2666000 0.0000000 0.0000000 0.0000000 0.2666000 0.2666000 0.2666000 0.0000000 0.0000000 0.0332000 0.2666000 0.2666000 0.2334000 0.0332000 0.0000000 0.0000000 0.2334000 0.2666000 0.2666000 0.0000000 0.0332000 0.0000000 0.2666000 0.2334000 0.2666000 0.0000000 0.0000000 0.0332000 0.2666000 0.2666000 0.2334000 0.0000000 0.0000000 0.0000000 0.2666000 0.2666000 0.2666000 0.0000000 0.0000000 0.0332000 0.2666000 0.2666000 0.2334000 0.0000000 0.0332000 0.0000000 0.2666000 0.2334000 0.2666000 0.0332000 0.0000000 0.0000000 0.2334000 0.2666000 0.2666000 0.0000000 0.0000000 0.0000000 0.2666000 0.2666000 0.2666000 0.0000000 0.0000000 0.0332000 0.2666000 0.2666000 0.2334000 0.0000000 0.0332000 0.0000000 0.2666000 0.2334000 0.2666000 0.0000000 0.0000000 0.0000000 0.2666000 0.2666000 0.2666000 0.0332000 0.0000000 0.0000000 0.2334000 0.2666000 0.2666000 0.0000000 0.0000000 0.0000000 0.2666000 0.2666000 0.2666000 0.0000000 0.0332000 0.0000000 0.2666000 0.2334000 0.2666000 0.0000000 0.0000000 0.0332000 0.2666000 0.2666000 0.2334000 0.0332000 0.0000000 0.0000000 0.2334000 0.2666000 0.2666000 tnons842 0.0000000 0.0000000 0.0000000 0.2666000 0.2666000 0.2666000 0.0000000 0.0332000 0.0000000 0.2666000 0.2334000 0.2666000 0.0332000 0.0000000 0.0000000 0.2334000 0.2666000 0.2666000 0.0000000 0.0000000 0.0332000 0.2666000 0.2666000 0.2334000 0.0332000 0.0000000 0.0000000 0.2334000 0.2666000 0.2666000 0.0000000 0.0332000 0.0000000 0.2666000 0.2334000 0.2666000 0.0000000 0.0000000 0.0000000 0.2666000 0.2666000 0.2666000 0.0000000 0.0000000 0.0332000 0.2666000 0.2666000 0.2334000 0.0332000 0.0000000 0.0000000 0.2334000 0.2666000 0.2666000 0.0000000 0.0332000 0.0000000 0.2666000 0.2334000 0.2666000 0.0000000 0.0000000 0.0332000 0.2666000 0.2666000 0.2334000 0.0000000 0.0000000 0.0000000 0.2666000 0.2666000 0.2666000 0.0000000 0.0000000 0.0332000 0.2666000 0.2666000 0.2334000 0.0000000 0.0332000 0.0000000 0.2666000 0.2334000 0.2666000 0.0332000 0.0000000 0.0000000 0.2334000 0.2666000 0.2666000 0.0000000 0.0000000 0.0000000 0.2666000 0.2666000 0.2666000 0.0000000 0.0000000 0.0332000 0.2666000 0.2666000 0.2334000 0.0000000 0.0332000 0.0000000 0.2666000 0.2334000 0.2666000 0.0000000 0.0000000 0.0000000 0.2666000 0.2666000 0.2666000 0.0332000 0.0000000 0.0000000 0.2334000 0.2666000 0.2666000 0.0000000 0.0000000 0.0000000 0.2666000 0.2666000 0.2666000 0.0000000 0.0332000 0.0000000 0.2666000 0.2334000 0.2666000 0.0000000 0.0000000 0.0332000 0.2666000 0.2666000 0.2334000 0.0332000 0.0000000 0.0000000 0.2334000 0.2666000 0.2666000 tnons851 0.0000000 0.0000000 0.0000000 0.2668000 0.2668000 0.2668000 0.0000000 0.0336000 0.0000000 0.2668000 0.2332000 0.2668000 0.0336000 0.0000000 0.0000000 0.2332000 0.2668000 0.2668000 0.0000000 0.0000000 0.0336000 0.2668000 0.2668000 0.2332000 0.0336000 0.0000000 0.0000000 0.2332000 0.2668000 0.2668000 0.0000000 0.0336000 0.0000000 0.2668000 0.2332000 0.2668000 0.0000000 0.0000000 0.0000000 0.2668000 0.2668000 0.2668000 0.0000000 0.0000000 0.0336000 0.2668000 0.2668000 0.2332000 0.0336000 0.0000000 0.0000000 0.2332000 0.2668000 0.2668000 0.0000000 0.0336000 0.0000000 0.2668000 0.2332000 0.2668000 0.0000000 0.0000000 0.0336000 0.2668000 0.2668000 0.2332000 0.0000000 0.0000000 0.0000000 0.2668000 0.2668000 0.2668000 0.0000000 0.0000000 0.0336000 0.2668000 0.2668000 0.2332000 0.0000000 0.0336000 0.0000000 0.2668000 0.2332000 0.2668000 0.0336000 0.0000000 0.0000000 0.2332000 0.2668000 0.2668000 0.0000000 0.0000000 0.0000000 0.2668000 0.2668000 0.2668000 0.0000000 0.0000000 0.0336000 0.2668000 0.2668000 0.2332000 0.0000000 0.0336000 0.0000000 0.2668000 0.2332000 0.2668000 0.0000000 0.0000000 0.0000000 0.2668000 0.2668000 0.2668000 0.0336000 0.0000000 0.0000000 0.2332000 0.2668000 0.2668000 0.0000000 0.0000000 0.0000000 0.2668000 0.2668000 0.2668000 0.0000000 0.0336000 0.0000000 0.2668000 0.2332000 0.2668000 0.0000000 0.0000000 0.0336000 0.2668000 0.2668000 0.2332000 0.0336000 0.0000000 0.0000000 0.2332000 0.2668000 0.2668000 tnons852 0.0000000 0.0000000 0.0000000 0.2668000 0.2668000 0.2668000 0.0000000 0.0336000 0.0000000 0.2668000 0.2332000 0.2668000 0.0336000 0.0000000 0.0000000 0.2332000 0.2668000 0.2668000 0.0000000 0.0000000 0.0336000 0.2668000 0.2668000 0.2332000 0.0336000 0.0000000 0.0000000 0.2332000 0.2668000 0.2668000 0.0000000 0.0336000 0.0000000 0.2668000 0.2332000 0.2668000 0.0000000 0.0000000 0.0000000 0.2668000 0.2668000 0.2668000 0.0000000 0.0000000 0.0336000 0.2668000 0.2668000 0.2332000 0.0336000 0.0000000 0.0000000 0.2332000 0.2668000 0.2668000 0.0000000 0.0336000 0.0000000 0.2668000 0.2332000 0.2668000 0.0000000 0.0000000 0.0336000 0.2668000 0.2668000 0.2332000 0.0000000 0.0000000 0.0000000 0.2668000 0.2668000 0.2668000 0.0000000 0.0000000 0.0336000 0.2668000 0.2668000 0.2332000 0.0000000 0.0336000 0.0000000 0.2668000 0.2332000 0.2668000 0.0336000 0.0000000 0.0000000 0.2332000 0.2668000 0.2668000 0.0000000 0.0000000 0.0000000 0.2668000 0.2668000 0.2668000 0.0000000 0.0000000 0.0336000 0.2668000 0.2668000 0.2332000 0.0000000 0.0336000 0.0000000 0.2668000 0.2332000 0.2668000 0.0000000 0.0000000 0.0000000 0.2668000 0.2668000 0.2668000 0.0336000 0.0000000 0.0000000 0.2332000 0.2668000 0.2668000 0.0000000 0.0000000 0.0000000 0.2668000 0.2668000 0.2668000 0.0000000 0.0336000 0.0000000 0.2668000 0.2332000 0.2668000 0.0000000 0.0000000 0.0336000 0.2668000 0.2668000 0.2332000 0.0336000 0.0000000 0.0000000 0.2332000 0.2668000 0.2668000 tnons861 0.0000000 0.0000000 0.0000000 0.2670000 0.2670000 0.2670000 0.0000000 0.0340000 0.0000000 0.2670000 0.2330000 0.2670000 0.0340000 0.0000000 0.0000000 0.2330000 0.2670000 0.2670000 0.0000000 0.0000000 0.0340000 0.2670000 0.2670000 0.2330000 0.0340000 0.0000000 0.0000000 0.2330000 0.2670000 0.2670000 0.0000000 0.0340000 0.0000000 0.2670000 0.2330000 0.2670000 0.0000000 0.0000000 0.0000000 0.2670000 0.2670000 0.2670000 0.0000000 0.0000000 0.0340000 0.2670000 0.2670000 0.2330000 0.0340000 0.0000000 0.0000000 0.2330000 0.2670000 0.2670000 0.0000000 0.0340000 0.0000000 0.2670000 0.2330000 0.2670000 0.0000000 0.0000000 0.0340000 0.2670000 0.2670000 0.2330000 0.0000000 0.0000000 0.0000000 0.2670000 0.2670000 0.2670000 0.0000000 0.0000000 0.0340000 0.2670000 0.2670000 0.2330000 0.0000000 0.0340000 0.0000000 0.2670000 0.2330000 0.2670000 0.0340000 0.0000000 0.0000000 0.2330000 0.2670000 0.2670000 0.0000000 0.0000000 0.0000000 0.2670000 0.2670000 0.2670000 0.0000000 0.0000000 0.0340000 0.2670000 0.2670000 0.2330000 0.0000000 0.0340000 0.0000000 0.2670000 0.2330000 0.2670000 0.0000000 0.0000000 0.0000000 0.2670000 0.2670000 0.2670000 0.0340000 0.0000000 0.0000000 0.2330000 0.2670000 0.2670000 0.0000000 0.0000000 0.0000000 0.2670000 0.2670000 0.2670000 0.0000000 0.0340000 0.0000000 0.2670000 0.2330000 0.2670000 0.0000000 0.0000000 0.0340000 0.2670000 0.2670000 0.2330000 0.0340000 0.0000000 0.0000000 0.2330000 0.2670000 0.2670000 tnons862 0.0000000 0.0000000 0.0000000 0.2670000 0.2670000 0.2670000 0.0000000 0.0340000 0.0000000 0.2670000 0.2330000 0.2670000 0.0340000 0.0000000 0.0000000 0.2330000 0.2670000 0.2670000 0.0000000 0.0000000 0.0340000 0.2670000 0.2670000 0.2330000 0.0340000 0.0000000 0.0000000 0.2330000 0.2670000 0.2670000 0.0000000 0.0340000 0.0000000 0.2670000 0.2330000 0.2670000 0.0000000 0.0000000 0.0000000 0.2670000 0.2670000 0.2670000 0.0000000 0.0000000 0.0340000 0.2670000 0.2670000 0.2330000 0.0340000 0.0000000 0.0000000 0.2330000 0.2670000 0.2670000 0.0000000 0.0340000 0.0000000 0.2670000 0.2330000 0.2670000 0.0000000 0.0000000 0.0340000 0.2670000 0.2670000 0.2330000 0.0000000 0.0000000 0.0000000 0.2670000 0.2670000 0.2670000 0.0000000 0.0000000 0.0340000 0.2670000 0.2670000 0.2330000 0.0000000 0.0340000 0.0000000 0.2670000 0.2330000 0.2670000 0.0340000 0.0000000 0.0000000 0.2330000 0.2670000 0.2670000 0.0000000 0.0000000 0.0000000 0.2670000 0.2670000 0.2670000 0.0000000 0.0000000 0.0340000 0.2670000 0.2670000 0.2330000 0.0000000 0.0340000 0.0000000 0.2670000 0.2330000 0.2670000 0.0000000 0.0000000 0.0000000 0.2670000 0.2670000 0.2670000 0.0340000 0.0000000 0.0000000 0.2330000 0.2670000 0.2670000 0.0000000 0.0000000 0.0000000 0.2670000 0.2670000 0.2670000 0.0000000 0.0340000 0.0000000 0.2670000 0.2330000 0.2670000 0.0000000 0.0000000 0.0340000 0.2670000 0.2670000 0.2330000 0.0340000 0.0000000 0.0000000 0.2330000 0.2670000 0.2670000 tnons871 0.0000000 0.0000000 0.0000000 0.2672000 0.2672000 0.2672000 0.0000000 0.0344000 0.0000000 0.2672000 0.2328000 0.2672000 0.0344000 0.0000000 0.0000000 0.2328000 0.2672000 0.2672000 0.0000000 0.0000000 0.0344000 0.2672000 0.2672000 0.2328000 0.0344000 0.0000000 0.0000000 0.2328000 0.2672000 0.2672000 0.0000000 0.0344000 0.0000000 0.2672000 0.2328000 0.2672000 0.0000000 0.0000000 0.0000000 0.2672000 0.2672000 0.2672000 0.0000000 0.0000000 0.0344000 0.2672000 0.2672000 0.2328000 0.0344000 0.0000000 0.0000000 0.2328000 0.2672000 0.2672000 0.0000000 0.0344000 0.0000000 0.2672000 0.2328000 0.2672000 0.0000000 0.0000000 0.0344000 0.2672000 0.2672000 0.2328000 0.0000000 0.0000000 0.0000000 0.2672000 0.2672000 0.2672000 0.0000000 0.0000000 0.0344000 0.2672000 0.2672000 0.2328000 0.0000000 0.0344000 0.0000000 0.2672000 0.2328000 0.2672000 0.0344000 0.0000000 0.0000000 0.2328000 0.2672000 0.2672000 0.0000000 0.0000000 0.0000000 0.2672000 0.2672000 0.2672000 0.0000000 0.0000000 0.0344000 0.2672000 0.2672000 0.2328000 0.0000000 0.0344000 0.0000000 0.2672000 0.2328000 0.2672000 0.0000000 0.0000000 0.0000000 0.2672000 0.2672000 0.2672000 0.0344000 0.0000000 0.0000000 0.2328000 0.2672000 0.2672000 0.0000000 0.0000000 0.0000000 0.2672000 0.2672000 0.2672000 0.0000000 0.0344000 0.0000000 0.2672000 0.2328000 0.2672000 0.0000000 0.0000000 0.0344000 0.2672000 0.2672000 0.2328000 0.0344000 0.0000000 0.0000000 0.2328000 0.2672000 0.2672000 tnons872 0.0000000 0.0000000 0.0000000 0.2672000 0.2672000 0.2672000 0.0000000 0.0344000 0.0000000 0.2672000 0.2328000 0.2672000 0.0344000 0.0000000 0.0000000 0.2328000 0.2672000 0.2672000 0.0000000 0.0000000 0.0344000 0.2672000 0.2672000 0.2328000 0.0344000 0.0000000 0.0000000 0.2328000 0.2672000 0.2672000 0.0000000 0.0344000 0.0000000 0.2672000 0.2328000 0.2672000 0.0000000 0.0000000 0.0000000 0.2672000 0.2672000 0.2672000 0.0000000 0.0000000 0.0344000 0.2672000 0.2672000 0.2328000 0.0344000 0.0000000 0.0000000 0.2328000 0.2672000 0.2672000 0.0000000 0.0344000 0.0000000 0.2672000 0.2328000 0.2672000 0.0000000 0.0000000 0.0344000 0.2672000 0.2672000 0.2328000 0.0000000 0.0000000 0.0000000 0.2672000 0.2672000 0.2672000 0.0000000 0.0000000 0.0344000 0.2672000 0.2672000 0.2328000 0.0000000 0.0344000 0.0000000 0.2672000 0.2328000 0.2672000 0.0344000 0.0000000 0.0000000 0.2328000 0.2672000 0.2672000 0.0000000 0.0000000 0.0000000 0.2672000 0.2672000 0.2672000 0.0000000 0.0000000 0.0344000 0.2672000 0.2672000 0.2328000 0.0000000 0.0344000 0.0000000 0.2672000 0.2328000 0.2672000 0.0000000 0.0000000 0.0000000 0.2672000 0.2672000 0.2672000 0.0344000 0.0000000 0.0000000 0.2328000 0.2672000 0.2672000 0.0000000 0.0000000 0.0000000 0.2672000 0.2672000 0.2672000 0.0000000 0.0344000 0.0000000 0.2672000 0.2328000 0.2672000 0.0000000 0.0000000 0.0344000 0.2672000 0.2672000 0.2328000 0.0344000 0.0000000 0.0000000 0.2328000 0.2672000 0.2672000 tnons881 0.0000000 0.0000000 0.0000000 0.2674000 0.2674000 0.2674000 0.0000000 0.0348000 0.0000000 0.2674000 0.2326000 0.2674000 0.0348000 0.0000000 -0.0000000 0.2326000 0.2674000 0.2674000 -0.0000000 0.0000000 0.0348000 0.2674000 0.2674000 0.2326000 0.0348000 0.0000000 0.0000000 0.2326000 0.2674000 0.2674000 -0.0000000 0.0348000 0.0000000 0.2674000 0.2326000 0.2674000 0.0000000 0.0000000 -0.0000000 0.2674000 0.2674000 0.2674000 0.0000000 0.0000000 0.0348000 0.2674000 0.2674000 0.2326000 0.0348000 0.0000000 0.0000000 0.2326000 0.2674000 0.2674000 -0.0000000 0.0348000 0.0000000 0.2674000 0.2326000 0.2674000 0.0000000 0.0000000 0.0348000 0.2674000 0.2674000 0.2326000 0.0000000 0.0000000 -0.0000000 0.2674000 0.2674000 0.2674000 0.0000000 0.0000000 0.0348000 0.2674000 0.2674000 0.2326000 0.0000000 0.0348000 -0.0000000 0.2674000 0.2326000 0.2674000 0.0348000 0.0000000 0.0000000 0.2326000 0.2674000 0.2674000 -0.0000000 0.0000000 0.0000000 0.2674000 0.2674000 0.2674000 0.0000000 0.0000000 0.0348000 0.2674000 0.2674000 0.2326000 0.0000000 0.0348000 -0.0000000 0.2674000 0.2326000 0.2674000 -0.0000000 0.0000000 0.0000000 0.2674000 0.2674000 0.2674000 0.0348000 0.0000000 0.0000000 0.2326000 0.2674000 0.2674000 0.0000000 0.0000000 0.0000000 0.2674000 0.2674000 0.2674000 0.0000000 0.0348000 0.0000000 0.2674000 0.2326000 0.2674000 -0.0000000 0.0000000 0.0348000 0.2674000 0.2674000 0.2326000 0.0348000 0.0000000 -0.0000000 0.2326000 0.2674000 0.2674000 tnons882 0.0000000 0.0000000 0.0000000 0.2674000 0.2674000 0.2674000 0.0000000 0.0348000 0.0000000 0.2674000 0.2326000 0.2674000 0.0348000 0.0000000 -0.0000000 0.2326000 0.2674000 0.2674000 -0.0000000 0.0000000 0.0348000 0.2674000 0.2674000 0.2326000 0.0348000 0.0000000 0.0000000 0.2326000 0.2674000 0.2674000 -0.0000000 0.0348000 0.0000000 0.2674000 0.2326000 0.2674000 0.0000000 0.0000000 -0.0000000 0.2674000 0.2674000 0.2674000 0.0000000 0.0000000 0.0348000 0.2674000 0.2674000 0.2326000 0.0348000 0.0000000 0.0000000 0.2326000 0.2674000 0.2674000 -0.0000000 0.0348000 0.0000000 0.2674000 0.2326000 0.2674000 0.0000000 0.0000000 0.0348000 0.2674000 0.2674000 0.2326000 0.0000000 0.0000000 -0.0000000 0.2674000 0.2674000 0.2674000 0.0000000 0.0000000 0.0348000 0.2674000 0.2674000 0.2326000 0.0000000 0.0348000 -0.0000000 0.2674000 0.2326000 0.2674000 0.0348000 0.0000000 0.0000000 0.2326000 0.2674000 0.2674000 -0.0000000 0.0000000 0.0000000 0.2674000 0.2674000 0.2674000 0.0000000 0.0000000 0.0348000 0.2674000 0.2674000 0.2326000 0.0000000 0.0348000 -0.0000000 0.2674000 0.2326000 0.2674000 -0.0000000 0.0000000 0.0000000 0.2674000 0.2674000 0.2674000 0.0348000 0.0000000 0.0000000 0.2326000 0.2674000 0.2674000 0.0000000 0.0000000 0.0000000 0.2674000 0.2674000 0.2674000 0.0000000 0.0348000 0.0000000 0.2674000 0.2326000 0.2674000 -0.0000000 0.0000000 0.0348000 0.2674000 0.2674000 0.2326000 0.0348000 0.0000000 -0.0000000 0.2326000 0.2674000 0.2674000 tnons891 0.0000000 0.0000000 0.0000000 0.2676000 0.2676000 0.2676000 0.0000000 0.0352000 0.0000000 0.2676000 0.2324000 0.2676000 0.0352000 0.0000000 0.0000000 0.2324000 0.2676000 0.2676000 0.0000000 0.0000000 0.0352000 0.2676000 0.2676000 0.2324000 0.0352000 0.0000000 0.0000000 0.2324000 0.2676000 0.2676000 0.0000000 0.0352000 0.0000000 0.2676000 0.2324000 0.2676000 0.0000000 0.0000000 0.0000000 0.2676000 0.2676000 0.2676000 0.0000000 0.0000000 0.0352000 0.2676000 0.2676000 0.2324000 0.0352000 0.0000000 0.0000000 0.2324000 0.2676000 0.2676000 0.0000000 0.0352000 0.0000000 0.2676000 0.2324000 0.2676000 0.0000000 0.0000000 0.0352000 0.2676000 0.2676000 0.2324000 0.0000000 0.0000000 0.0000000 0.2676000 0.2676000 0.2676000 0.0000000 0.0000000 0.0352000 0.2676000 0.2676000 0.2324000 0.0000000 0.0352000 0.0000000 0.2676000 0.2324000 0.2676000 0.0352000 0.0000000 0.0000000 0.2324000 0.2676000 0.2676000 0.0000000 0.0000000 0.0000000 0.2676000 0.2676000 0.2676000 0.0000000 0.0000000 0.0352000 0.2676000 0.2676000 0.2324000 0.0000000 0.0352000 0.0000000 0.2676000 0.2324000 0.2676000 0.0000000 0.0000000 0.0000000 0.2676000 0.2676000 0.2676000 0.0352000 0.0000000 0.0000000 0.2324000 0.2676000 0.2676000 0.0000000 0.0000000 0.0000000 0.2676000 0.2676000 0.2676000 0.0000000 0.0352000 0.0000000 0.2676000 0.2324000 0.2676000 0.0000000 0.0000000 0.0352000 0.2676000 0.2676000 0.2324000 0.0352000 0.0000000 0.0000000 0.2324000 0.2676000 0.2676000 tnons892 0.0000000 0.0000000 0.0000000 0.2676000 0.2676000 0.2676000 0.0000000 0.0352000 0.0000000 0.2676000 0.2324000 0.2676000 0.0352000 0.0000000 0.0000000 0.2324000 0.2676000 0.2676000 0.0000000 0.0000000 0.0352000 0.2676000 0.2676000 0.2324000 0.0352000 0.0000000 0.0000000 0.2324000 0.2676000 0.2676000 0.0000000 0.0352000 0.0000000 0.2676000 0.2324000 0.2676000 0.0000000 0.0000000 0.0000000 0.2676000 0.2676000 0.2676000 0.0000000 0.0000000 0.0352000 0.2676000 0.2676000 0.2324000 0.0352000 0.0000000 0.0000000 0.2324000 0.2676000 0.2676000 0.0000000 0.0352000 0.0000000 0.2676000 0.2324000 0.2676000 0.0000000 0.0000000 0.0352000 0.2676000 0.2676000 0.2324000 0.0000000 0.0000000 0.0000000 0.2676000 0.2676000 0.2676000 0.0000000 0.0000000 0.0352000 0.2676000 0.2676000 0.2324000 0.0000000 0.0352000 0.0000000 0.2676000 0.2324000 0.2676000 0.0352000 0.0000000 0.0000000 0.2324000 0.2676000 0.2676000 0.0000000 0.0000000 0.0000000 0.2676000 0.2676000 0.2676000 0.0000000 0.0000000 0.0352000 0.2676000 0.2676000 0.2324000 0.0000000 0.0352000 0.0000000 0.2676000 0.2324000 0.2676000 0.0000000 0.0000000 0.0000000 0.2676000 0.2676000 0.2676000 0.0352000 0.0000000 0.0000000 0.2324000 0.2676000 0.2676000 0.0000000 0.0000000 0.0000000 0.2676000 0.2676000 0.2676000 0.0000000 0.0352000 0.0000000 0.2676000 0.2324000 0.2676000 0.0000000 0.0000000 0.0352000 0.2676000 0.2676000 0.2324000 0.0352000 0.0000000 0.0000000 0.2324000 0.2676000 0.2676000 tnons901 0.0000000 0.0000000 0.0000000 0.2678000 0.2678000 0.2678000 0.0000000 0.0356000 0.0000000 0.2678000 0.2322000 0.2678000 0.0356000 0.0000000 0.0000000 0.2322000 0.2678000 0.2678000 0.0000000 0.0000000 0.0356000 0.2678000 0.2678000 0.2322000 0.0356000 0.0000000 0.0000000 0.2322000 0.2678000 0.2678000 0.0000000 0.0356000 0.0000000 0.2678000 0.2322000 0.2678000 0.0000000 0.0000000 0.0000000 0.2678000 0.2678000 0.2678000 0.0000000 0.0000000 0.0356000 0.2678000 0.2678000 0.2322000 0.0356000 0.0000000 0.0000000 0.2322000 0.2678000 0.2678000 0.0000000 0.0356000 0.0000000 0.2678000 0.2322000 0.2678000 0.0000000 0.0000000 0.0356000 0.2678000 0.2678000 0.2322000 0.0000000 0.0000000 0.0000000 0.2678000 0.2678000 0.2678000 0.0000000 0.0000000 0.0356000 0.2678000 0.2678000 0.2322000 0.0000000 0.0356000 0.0000000 0.2678000 0.2322000 0.2678000 0.0356000 0.0000000 0.0000000 0.2322000 0.2678000 0.2678000 0.0000000 0.0000000 0.0000000 0.2678000 0.2678000 0.2678000 0.0000000 0.0000000 0.0356000 0.2678000 0.2678000 0.2322000 0.0000000 0.0356000 0.0000000 0.2678000 0.2322000 0.2678000 0.0000000 0.0000000 0.0000000 0.2678000 0.2678000 0.2678000 0.0356000 0.0000000 0.0000000 0.2322000 0.2678000 0.2678000 0.0000000 0.0000000 0.0000000 0.2678000 0.2678000 0.2678000 0.0000000 0.0356000 0.0000000 0.2678000 0.2322000 0.2678000 0.0000000 0.0000000 0.0356000 0.2678000 0.2678000 0.2322000 0.0356000 0.0000000 0.0000000 0.2322000 0.2678000 0.2678000 tnons902 0.0000000 0.0000000 0.0000000 0.2678000 0.2678000 0.2678000 0.0000000 0.0356000 0.0000000 0.2678000 0.2322000 0.2678000 0.0356000 0.0000000 0.0000000 0.2322000 0.2678000 0.2678000 0.0000000 0.0000000 0.0356000 0.2678000 0.2678000 0.2322000 0.0356000 0.0000000 0.0000000 0.2322000 0.2678000 0.2678000 0.0000000 0.0356000 0.0000000 0.2678000 0.2322000 0.2678000 0.0000000 0.0000000 0.0000000 0.2678000 0.2678000 0.2678000 0.0000000 0.0000000 0.0356000 0.2678000 0.2678000 0.2322000 0.0356000 0.0000000 0.0000000 0.2322000 0.2678000 0.2678000 0.0000000 0.0356000 0.0000000 0.2678000 0.2322000 0.2678000 0.0000000 0.0000000 0.0356000 0.2678000 0.2678000 0.2322000 0.0000000 0.0000000 0.0000000 0.2678000 0.2678000 0.2678000 0.0000000 0.0000000 0.0356000 0.2678000 0.2678000 0.2322000 0.0000000 0.0356000 0.0000000 0.2678000 0.2322000 0.2678000 0.0356000 0.0000000 0.0000000 0.2322000 0.2678000 0.2678000 0.0000000 0.0000000 0.0000000 0.2678000 0.2678000 0.2678000 0.0000000 0.0000000 0.0356000 0.2678000 0.2678000 0.2322000 0.0000000 0.0356000 0.0000000 0.2678000 0.2322000 0.2678000 0.0000000 0.0000000 0.0000000 0.2678000 0.2678000 0.2678000 0.0356000 0.0000000 0.0000000 0.2322000 0.2678000 0.2678000 0.0000000 0.0000000 0.0000000 0.2678000 0.2678000 0.2678000 0.0000000 0.0356000 0.0000000 0.2678000 0.2322000 0.2678000 0.0000000 0.0000000 0.0356000 0.2678000 0.2678000 0.2322000 0.0356000 0.0000000 0.0000000 0.2322000 0.2678000 0.2678000 tnons911 0.0000000 0.0000000 0.0000000 0.2680000 0.2680000 0.2680000 0.0000000 0.0360000 0.0000000 0.2680000 0.2320000 0.2680000 0.0360000 0.0000000 -0.0000000 0.2320000 0.2680000 0.2680000 -0.0000000 0.0000000 0.0360000 0.2680000 0.2680000 0.2320000 0.0360000 0.0000000 0.0000000 0.2320000 0.2680000 0.2680000 -0.0000000 0.0360000 0.0000000 0.2680000 0.2320000 0.2680000 0.0000000 0.0000000 -0.0000000 0.2680000 0.2680000 0.2680000 0.0000000 0.0000000 0.0360000 0.2680000 0.2680000 0.2320000 0.0360000 0.0000000 0.0000000 0.2320000 0.2680000 0.2680000 -0.0000000 0.0360000 0.0000000 0.2680000 0.2320000 0.2680000 0.0000000 0.0000000 0.0360000 0.2680000 0.2680000 0.2320000 0.0000000 0.0000000 -0.0000000 0.2680000 0.2680000 0.2680000 0.0000000 0.0000000 0.0360000 0.2680000 0.2680000 0.2320000 0.0000000 0.0360000 -0.0000000 0.2680000 0.2320000 0.2680000 0.0360000 0.0000000 0.0000000 0.2320000 0.2680000 0.2680000 -0.0000000 0.0000000 0.0000000 0.2680000 0.2680000 0.2680000 0.0000000 0.0000000 0.0360000 0.2680000 0.2680000 0.2320000 0.0000000 0.0360000 -0.0000000 0.2680000 0.2320000 0.2680000 -0.0000000 0.0000000 0.0000000 0.2680000 0.2680000 0.2680000 0.0360000 0.0000000 0.0000000 0.2320000 0.2680000 0.2680000 0.0000000 0.0000000 0.0000000 0.2680000 0.2680000 0.2680000 0.0000000 0.0360000 0.0000000 0.2680000 0.2320000 0.2680000 -0.0000000 0.0000000 0.0360000 0.2680000 0.2680000 0.2320000 0.0360000 0.0000000 -0.0000000 0.2320000 0.2680000 0.2680000 tnons912 0.0000000 0.0000000 0.0000000 0.2680000 0.2680000 0.2680000 0.0000000 0.0360000 0.0000000 0.2680000 0.2320000 0.2680000 0.0360000 0.0000000 -0.0000000 0.2320000 0.2680000 0.2680000 -0.0000000 0.0000000 0.0360000 0.2680000 0.2680000 0.2320000 0.0360000 0.0000000 0.0000000 0.2320000 0.2680000 0.2680000 -0.0000000 0.0360000 0.0000000 0.2680000 0.2320000 0.2680000 0.0000000 0.0000000 -0.0000000 0.2680000 0.2680000 0.2680000 0.0000000 0.0000000 0.0360000 0.2680000 0.2680000 0.2320000 0.0360000 0.0000000 0.0000000 0.2320000 0.2680000 0.2680000 -0.0000000 0.0360000 0.0000000 0.2680000 0.2320000 0.2680000 0.0000000 0.0000000 0.0360000 0.2680000 0.2680000 0.2320000 0.0000000 0.0000000 -0.0000000 0.2680000 0.2680000 0.2680000 0.0000000 0.0000000 0.0360000 0.2680000 0.2680000 0.2320000 0.0000000 0.0360000 -0.0000000 0.2680000 0.2320000 0.2680000 0.0360000 0.0000000 0.0000000 0.2320000 0.2680000 0.2680000 -0.0000000 0.0000000 0.0000000 0.2680000 0.2680000 0.2680000 0.0000000 0.0000000 0.0360000 0.2680000 0.2680000 0.2320000 0.0000000 0.0360000 -0.0000000 0.2680000 0.2320000 0.2680000 -0.0000000 0.0000000 0.0000000 0.2680000 0.2680000 0.2680000 0.0360000 0.0000000 0.0000000 0.2320000 0.2680000 0.2680000 0.0000000 0.0000000 0.0000000 0.2680000 0.2680000 0.2680000 0.0000000 0.0360000 0.0000000 0.2680000 0.2320000 0.2680000 -0.0000000 0.0000000 0.0360000 0.2680000 0.2680000 0.2320000 0.0360000 0.0000000 -0.0000000 0.2320000 0.2680000 0.2680000 tnons921 0.0000000 0.0000000 0.0000000 0.2682000 0.2682000 0.2682000 0.0000000 0.0364000 0.0000000 0.2682000 0.2318000 0.2682000 0.0364000 0.0000000 0.0000000 0.2318000 0.2682000 0.2682000 0.0000000 0.0000000 0.0364000 0.2682000 0.2682000 0.2318000 0.0364000 0.0000000 0.0000000 0.2318000 0.2682000 0.2682000 0.0000000 0.0364000 0.0000000 0.2682000 0.2318000 0.2682000 0.0000000 0.0000000 0.0000000 0.2682000 0.2682000 0.2682000 0.0000000 0.0000000 0.0364000 0.2682000 0.2682000 0.2318000 0.0364000 0.0000000 0.0000000 0.2318000 0.2682000 0.2682000 0.0000000 0.0364000 0.0000000 0.2682000 0.2318000 0.2682000 0.0000000 0.0000000 0.0364000 0.2682000 0.2682000 0.2318000 0.0000000 0.0000000 0.0000000 0.2682000 0.2682000 0.2682000 0.0000000 0.0000000 0.0364000 0.2682000 0.2682000 0.2318000 0.0000000 0.0364000 0.0000000 0.2682000 0.2318000 0.2682000 0.0364000 0.0000000 0.0000000 0.2318000 0.2682000 0.2682000 0.0000000 0.0000000 0.0000000 0.2682000 0.2682000 0.2682000 0.0000000 0.0000000 0.0364000 0.2682000 0.2682000 0.2318000 0.0000000 0.0364000 0.0000000 0.2682000 0.2318000 0.2682000 0.0000000 0.0000000 0.0000000 0.2682000 0.2682000 0.2682000 0.0364000 0.0000000 0.0000000 0.2318000 0.2682000 0.2682000 0.0000000 0.0000000 0.0000000 0.2682000 0.2682000 0.2682000 0.0000000 0.0364000 0.0000000 0.2682000 0.2318000 0.2682000 0.0000000 0.0000000 0.0364000 0.2682000 0.2682000 0.2318000 0.0364000 0.0000000 0.0000000 0.2318000 0.2682000 0.2682000 tnons922 0.0000000 0.0000000 0.0000000 0.2682000 0.2682000 0.2682000 0.0000000 0.0364000 0.0000000 0.2682000 0.2318000 0.2682000 0.0364000 0.0000000 0.0000000 0.2318000 0.2682000 0.2682000 0.0000000 0.0000000 0.0364000 0.2682000 0.2682000 0.2318000 0.0364000 0.0000000 0.0000000 0.2318000 0.2682000 0.2682000 0.0000000 0.0364000 0.0000000 0.2682000 0.2318000 0.2682000 0.0000000 0.0000000 0.0000000 0.2682000 0.2682000 0.2682000 0.0000000 0.0000000 0.0364000 0.2682000 0.2682000 0.2318000 0.0364000 0.0000000 0.0000000 0.2318000 0.2682000 0.2682000 0.0000000 0.0364000 0.0000000 0.2682000 0.2318000 0.2682000 0.0000000 0.0000000 0.0364000 0.2682000 0.2682000 0.2318000 0.0000000 0.0000000 0.0000000 0.2682000 0.2682000 0.2682000 0.0000000 0.0000000 0.0364000 0.2682000 0.2682000 0.2318000 0.0000000 0.0364000 0.0000000 0.2682000 0.2318000 0.2682000 0.0364000 0.0000000 0.0000000 0.2318000 0.2682000 0.2682000 0.0000000 0.0000000 0.0000000 0.2682000 0.2682000 0.2682000 0.0000000 0.0000000 0.0364000 0.2682000 0.2682000 0.2318000 0.0000000 0.0364000 0.0000000 0.2682000 0.2318000 0.2682000 0.0000000 0.0000000 0.0000000 0.2682000 0.2682000 0.2682000 0.0364000 0.0000000 0.0000000 0.2318000 0.2682000 0.2682000 0.0000000 0.0000000 0.0000000 0.2682000 0.2682000 0.2682000 0.0000000 0.0364000 0.0000000 0.2682000 0.2318000 0.2682000 0.0000000 0.0000000 0.0364000 0.2682000 0.2682000 0.2318000 0.0364000 0.0000000 0.0000000 0.2318000 0.2682000 0.2682000 tnons931 0.0000000 0.0000000 0.0000000 0.2684000 0.2684000 0.2684000 0.0000000 0.0368000 0.0000000 0.2684000 0.2316000 0.2684000 0.0368000 0.0000000 -0.0000000 0.2316000 0.2684000 0.2684000 -0.0000000 0.0000000 0.0368000 0.2684000 0.2684000 0.2316000 0.0368000 0.0000000 0.0000000 0.2316000 0.2684000 0.2684000 -0.0000000 0.0368000 0.0000000 0.2684000 0.2316000 0.2684000 0.0000000 0.0000000 -0.0000000 0.2684000 0.2684000 0.2684000 0.0000000 0.0000000 0.0368000 0.2684000 0.2684000 0.2316000 0.0368000 0.0000000 0.0000000 0.2316000 0.2684000 0.2684000 -0.0000000 0.0368000 0.0000000 0.2684000 0.2316000 0.2684000 0.0000000 0.0000000 0.0368000 0.2684000 0.2684000 0.2316000 0.0000000 0.0000000 -0.0000000 0.2684000 0.2684000 0.2684000 0.0000000 0.0000000 0.0368000 0.2684000 0.2684000 0.2316000 0.0000000 0.0368000 -0.0000000 0.2684000 0.2316000 0.2684000 0.0368000 0.0000000 0.0000000 0.2316000 0.2684000 0.2684000 -0.0000000 0.0000000 0.0000000 0.2684000 0.2684000 0.2684000 0.0000000 0.0000000 0.0368000 0.2684000 0.2684000 0.2316000 0.0000000 0.0368000 -0.0000000 0.2684000 0.2316000 0.2684000 -0.0000000 0.0000000 0.0000000 0.2684000 0.2684000 0.2684000 0.0368000 0.0000000 0.0000000 0.2316000 0.2684000 0.2684000 0.0000000 0.0000000 0.0000000 0.2684000 0.2684000 0.2684000 0.0000000 0.0368000 0.0000000 0.2684000 0.2316000 0.2684000 -0.0000000 0.0000000 0.0368000 0.2684000 0.2684000 0.2316000 0.0368000 0.0000000 -0.0000000 0.2316000 0.2684000 0.2684000 tnons932 0.0000000 0.0000000 0.0000000 0.2684000 0.2684000 0.2684000 0.0000000 0.0368000 0.0000000 0.2684000 0.2316000 0.2684000 0.0368000 0.0000000 -0.0000000 0.2316000 0.2684000 0.2684000 -0.0000000 0.0000000 0.0368000 0.2684000 0.2684000 0.2316000 0.0368000 0.0000000 0.0000000 0.2316000 0.2684000 0.2684000 -0.0000000 0.0368000 0.0000000 0.2684000 0.2316000 0.2684000 0.0000000 0.0000000 -0.0000000 0.2684000 0.2684000 0.2684000 0.0000000 0.0000000 0.0368000 0.2684000 0.2684000 0.2316000 0.0368000 0.0000000 0.0000000 0.2316000 0.2684000 0.2684000 -0.0000000 0.0368000 0.0000000 0.2684000 0.2316000 0.2684000 0.0000000 0.0000000 0.0368000 0.2684000 0.2684000 0.2316000 0.0000000 0.0000000 -0.0000000 0.2684000 0.2684000 0.2684000 0.0000000 0.0000000 0.0368000 0.2684000 0.2684000 0.2316000 0.0000000 0.0368000 -0.0000000 0.2684000 0.2316000 0.2684000 0.0368000 0.0000000 0.0000000 0.2316000 0.2684000 0.2684000 -0.0000000 0.0000000 0.0000000 0.2684000 0.2684000 0.2684000 0.0000000 0.0000000 0.0368000 0.2684000 0.2684000 0.2316000 0.0000000 0.0368000 -0.0000000 0.2684000 0.2316000 0.2684000 -0.0000000 0.0000000 0.0000000 0.2684000 0.2684000 0.2684000 0.0368000 0.0000000 0.0000000 0.2316000 0.2684000 0.2684000 0.0000000 0.0000000 0.0000000 0.2684000 0.2684000 0.2684000 0.0000000 0.0368000 0.0000000 0.2684000 0.2316000 0.2684000 -0.0000000 0.0000000 0.0368000 0.2684000 0.2684000 0.2316000 0.0368000 0.0000000 -0.0000000 0.2316000 0.2684000 0.2684000 tnons941 0.0000000 0.0000000 0.0000000 0.2686000 0.2686000 0.2686000 0.0000000 0.0372000 0.0000000 0.2686000 0.2314000 0.2686000 0.0372000 -0.0000000 0.0000000 0.2314000 0.2686000 0.2686000 0.0000000 -0.0000000 0.0372000 0.2686000 0.2686000 0.2314000 0.0372000 0.0000000 0.0000000 0.2314000 0.2686000 0.2686000 0.0000000 0.0372000 0.0000000 0.2686000 0.2314000 0.2686000 0.0000000 -0.0000000 0.0000000 0.2686000 0.2686000 0.2686000 0.0000000 -0.0000000 0.0372000 0.2686000 0.2686000 0.2314000 0.0372000 0.0000000 0.0000000 0.2314000 0.2686000 0.2686000 0.0000000 0.0372000 0.0000000 0.2686000 0.2314000 0.2686000 0.0000000 -0.0000000 0.0372000 0.2686000 0.2686000 0.2314000 0.0000000 -0.0000000 0.0000000 0.2686000 0.2686000 0.2686000 0.0000000 0.0000000 0.0372000 0.2686000 0.2686000 0.2314000 0.0000000 0.0372000 0.0000000 0.2686000 0.2314000 0.2686000 0.0372000 -0.0000000 0.0000000 0.2314000 0.2686000 0.2686000 0.0000000 -0.0000000 0.0000000 0.2686000 0.2686000 0.2686000 0.0000000 0.0000000 0.0372000 0.2686000 0.2686000 0.2314000 0.0000000 0.0372000 0.0000000 0.2686000 0.2314000 0.2686000 0.0000000 -0.0000000 0.0000000 0.2686000 0.2686000 0.2686000 0.0372000 -0.0000000 0.0000000 0.2314000 0.2686000 0.2686000 0.0000000 0.0000000 0.0000000 0.2686000 0.2686000 0.2686000 0.0000000 0.0372000 0.0000000 0.2686000 0.2314000 0.2686000 0.0000000 -0.0000000 0.0372000 0.2686000 0.2686000 0.2314000 0.0372000 -0.0000000 0.0000000 0.2314000 0.2686000 0.2686000 tnons942 0.0000000 0.0000000 0.0000000 0.2686000 0.2686000 0.2686000 0.0000000 0.0372000 0.0000000 0.2686000 0.2314000 0.2686000 0.0372000 -0.0000000 0.0000000 0.2314000 0.2686000 0.2686000 0.0000000 -0.0000000 0.0372000 0.2686000 0.2686000 0.2314000 0.0372000 0.0000000 0.0000000 0.2314000 0.2686000 0.2686000 0.0000000 0.0372000 0.0000000 0.2686000 0.2314000 0.2686000 0.0000000 -0.0000000 0.0000000 0.2686000 0.2686000 0.2686000 0.0000000 -0.0000000 0.0372000 0.2686000 0.2686000 0.2314000 0.0372000 0.0000000 0.0000000 0.2314000 0.2686000 0.2686000 0.0000000 0.0372000 0.0000000 0.2686000 0.2314000 0.2686000 0.0000000 -0.0000000 0.0372000 0.2686000 0.2686000 0.2314000 0.0000000 -0.0000000 0.0000000 0.2686000 0.2686000 0.2686000 0.0000000 0.0000000 0.0372000 0.2686000 0.2686000 0.2314000 0.0000000 0.0372000 0.0000000 0.2686000 0.2314000 0.2686000 0.0372000 -0.0000000 0.0000000 0.2314000 0.2686000 0.2686000 0.0000000 -0.0000000 0.0000000 0.2686000 0.2686000 0.2686000 0.0000000 0.0000000 0.0372000 0.2686000 0.2686000 0.2314000 0.0000000 0.0372000 0.0000000 0.2686000 0.2314000 0.2686000 0.0000000 -0.0000000 0.0000000 0.2686000 0.2686000 0.2686000 0.0372000 -0.0000000 0.0000000 0.2314000 0.2686000 0.2686000 0.0000000 0.0000000 0.0000000 0.2686000 0.2686000 0.2686000 0.0000000 0.0372000 0.0000000 0.2686000 0.2314000 0.2686000 0.0000000 -0.0000000 0.0372000 0.2686000 0.2686000 0.2314000 0.0372000 -0.0000000 0.0000000 0.2314000 0.2686000 0.2686000 tnons951 0.0000000 0.0000000 0.0000000 0.2688000 0.2688000 0.2688000 0.0000000 0.0376000 0.0000000 0.2688000 0.2312000 0.2688000 0.0376000 0.0000000 0.0000000 0.2312000 0.2688000 0.2688000 0.0000000 0.0000000 0.0376000 0.2688000 0.2688000 0.2312000 0.0376000 0.0000000 0.0000000 0.2312000 0.2688000 0.2688000 0.0000000 0.0376000 0.0000000 0.2688000 0.2312000 0.2688000 0.0000000 0.0000000 0.0000000 0.2688000 0.2688000 0.2688000 0.0000000 0.0000000 0.0376000 0.2688000 0.2688000 0.2312000 0.0376000 0.0000000 0.0000000 0.2312000 0.2688000 0.2688000 0.0000000 0.0376000 0.0000000 0.2688000 0.2312000 0.2688000 0.0000000 0.0000000 0.0376000 0.2688000 0.2688000 0.2312000 0.0000000 0.0000000 0.0000000 0.2688000 0.2688000 0.2688000 0.0000000 0.0000000 0.0376000 0.2688000 0.2688000 0.2312000 0.0000000 0.0376000 0.0000000 0.2688000 0.2312000 0.2688000 0.0376000 0.0000000 0.0000000 0.2312000 0.2688000 0.2688000 0.0000000 0.0000000 0.0000000 0.2688000 0.2688000 0.2688000 0.0000000 0.0000000 0.0376000 0.2688000 0.2688000 0.2312000 0.0000000 0.0376000 0.0000000 0.2688000 0.2312000 0.2688000 0.0000000 0.0000000 0.0000000 0.2688000 0.2688000 0.2688000 0.0376000 0.0000000 0.0000000 0.2312000 0.2688000 0.2688000 0.0000000 0.0000000 0.0000000 0.2688000 0.2688000 0.2688000 0.0000000 0.0376000 0.0000000 0.2688000 0.2312000 0.2688000 0.0000000 0.0000000 0.0376000 0.2688000 0.2688000 0.2312000 0.0376000 0.0000000 0.0000000 0.2312000 0.2688000 0.2688000 tnons952 0.0000000 0.0000000 0.0000000 0.2688000 0.2688000 0.2688000 0.0000000 0.0376000 0.0000000 0.2688000 0.2312000 0.2688000 0.0376000 0.0000000 0.0000000 0.2312000 0.2688000 0.2688000 0.0000000 0.0000000 0.0376000 0.2688000 0.2688000 0.2312000 0.0376000 0.0000000 0.0000000 0.2312000 0.2688000 0.2688000 0.0000000 0.0376000 0.0000000 0.2688000 0.2312000 0.2688000 0.0000000 0.0000000 0.0000000 0.2688000 0.2688000 0.2688000 0.0000000 0.0000000 0.0376000 0.2688000 0.2688000 0.2312000 0.0376000 0.0000000 0.0000000 0.2312000 0.2688000 0.2688000 0.0000000 0.0376000 0.0000000 0.2688000 0.2312000 0.2688000 0.0000000 0.0000000 0.0376000 0.2688000 0.2688000 0.2312000 0.0000000 0.0000000 0.0000000 0.2688000 0.2688000 0.2688000 0.0000000 0.0000000 0.0376000 0.2688000 0.2688000 0.2312000 0.0000000 0.0376000 0.0000000 0.2688000 0.2312000 0.2688000 0.0376000 0.0000000 0.0000000 0.2312000 0.2688000 0.2688000 0.0000000 0.0000000 0.0000000 0.2688000 0.2688000 0.2688000 0.0000000 0.0000000 0.0376000 0.2688000 0.2688000 0.2312000 0.0000000 0.0376000 0.0000000 0.2688000 0.2312000 0.2688000 0.0000000 0.0000000 0.0000000 0.2688000 0.2688000 0.2688000 0.0376000 0.0000000 0.0000000 0.2312000 0.2688000 0.2688000 0.0000000 0.0000000 0.0000000 0.2688000 0.2688000 0.2688000 0.0000000 0.0376000 0.0000000 0.2688000 0.2312000 0.2688000 0.0000000 0.0000000 0.0376000 0.2688000 0.2688000 0.2312000 0.0376000 0.0000000 0.0000000 0.2312000 0.2688000 0.2688000 tnons961 0.0000000 0.0000000 0.0000000 0.2690000 0.2690000 0.2690000 0.0000000 0.0380000 0.0000000 0.2690000 0.2310000 0.2690000 0.0380000 0.0000000 -0.0000000 0.2310000 0.2690000 0.2690000 -0.0000000 0.0000000 0.0380000 0.2690000 0.2690000 0.2310000 0.0380000 0.0000000 0.0000000 0.2310000 0.2690000 0.2690000 -0.0000000 0.0380000 0.0000000 0.2690000 0.2310000 0.2690000 0.0000000 0.0000000 -0.0000000 0.2690000 0.2690000 0.2690000 0.0000000 0.0000000 0.0380000 0.2690000 0.2690000 0.2310000 0.0380000 0.0000000 0.0000000 0.2310000 0.2690000 0.2690000 -0.0000000 0.0380000 0.0000000 0.2690000 0.2310000 0.2690000 0.0000000 0.0000000 0.0380000 0.2690000 0.2690000 0.2310000 0.0000000 0.0000000 -0.0000000 0.2690000 0.2690000 0.2690000 0.0000000 0.0000000 0.0380000 0.2690000 0.2690000 0.2310000 0.0000000 0.0380000 -0.0000000 0.2690000 0.2310000 0.2690000 0.0380000 0.0000000 0.0000000 0.2310000 0.2690000 0.2690000 -0.0000000 0.0000000 0.0000000 0.2690000 0.2690000 0.2690000 0.0000000 0.0000000 0.0380000 0.2690000 0.2690000 0.2310000 0.0000000 0.0380000 -0.0000000 0.2690000 0.2310000 0.2690000 -0.0000000 0.0000000 0.0000000 0.2690000 0.2690000 0.2690000 0.0380000 0.0000000 0.0000000 0.2310000 0.2690000 0.2690000 0.0000000 0.0000000 0.0000000 0.2690000 0.2690000 0.2690000 0.0000000 0.0380000 0.0000000 0.2690000 0.2310000 0.2690000 -0.0000000 0.0000000 0.0380000 0.2690000 0.2690000 0.2310000 0.0380000 0.0000000 -0.0000000 0.2310000 0.2690000 0.2690000 tnons962 0.0000000 0.0000000 0.0000000 0.2690000 0.2690000 0.2690000 0.0000000 0.0380000 0.0000000 0.2690000 0.2310000 0.2690000 0.0380000 0.0000000 -0.0000000 0.2310000 0.2690000 0.2690000 -0.0000000 0.0000000 0.0380000 0.2690000 0.2690000 0.2310000 0.0380000 0.0000000 0.0000000 0.2310000 0.2690000 0.2690000 -0.0000000 0.0380000 0.0000000 0.2690000 0.2310000 0.2690000 0.0000000 0.0000000 -0.0000000 0.2690000 0.2690000 0.2690000 0.0000000 0.0000000 0.0380000 0.2690000 0.2690000 0.2310000 0.0380000 0.0000000 0.0000000 0.2310000 0.2690000 0.2690000 -0.0000000 0.0380000 0.0000000 0.2690000 0.2310000 0.2690000 0.0000000 0.0000000 0.0380000 0.2690000 0.2690000 0.2310000 0.0000000 0.0000000 -0.0000000 0.2690000 0.2690000 0.2690000 0.0000000 0.0000000 0.0380000 0.2690000 0.2690000 0.2310000 0.0000000 0.0380000 -0.0000000 0.2690000 0.2310000 0.2690000 0.0380000 0.0000000 0.0000000 0.2310000 0.2690000 0.2690000 -0.0000000 0.0000000 0.0000000 0.2690000 0.2690000 0.2690000 0.0000000 0.0000000 0.0380000 0.2690000 0.2690000 0.2310000 0.0000000 0.0380000 -0.0000000 0.2690000 0.2310000 0.2690000 -0.0000000 0.0000000 0.0000000 0.2690000 0.2690000 0.2690000 0.0380000 0.0000000 0.0000000 0.2310000 0.2690000 0.2690000 0.0000000 0.0000000 0.0000000 0.2690000 0.2690000 0.2690000 0.0000000 0.0380000 0.0000000 0.2690000 0.2310000 0.2690000 -0.0000000 0.0000000 0.0380000 0.2690000 0.2690000 0.2310000 0.0380000 0.0000000 -0.0000000 0.2310000 0.2690000 0.2690000 tnons971 0.0000000 0.0000000 0.0000000 0.2692000 0.2692000 0.2692000 0.0000000 0.0384000 0.0000000 0.2692000 0.2308000 0.2692000 0.0384000 -0.0000000 0.0000000 0.2308000 0.2692000 0.2692000 0.0000000 -0.0000000 0.0384000 0.2692000 0.2692000 0.2308000 0.0384000 0.0000000 0.0000000 0.2308000 0.2692000 0.2692000 0.0000000 0.0384000 0.0000000 0.2692000 0.2308000 0.2692000 0.0000000 -0.0000000 0.0000000 0.2692000 0.2692000 0.2692000 0.0000000 -0.0000000 0.0384000 0.2692000 0.2692000 0.2308000 0.0384000 0.0000000 0.0000000 0.2308000 0.2692000 0.2692000 0.0000000 0.0384000 0.0000000 0.2692000 0.2308000 0.2692000 0.0000000 -0.0000000 0.0384000 0.2692000 0.2692000 0.2308000 0.0000000 -0.0000000 0.0000000 0.2692000 0.2692000 0.2692000 0.0000000 0.0000000 0.0384000 0.2692000 0.2692000 0.2308000 0.0000000 0.0384000 0.0000000 0.2692000 0.2308000 0.2692000 0.0384000 -0.0000000 0.0000000 0.2308000 0.2692000 0.2692000 0.0000000 -0.0000000 0.0000000 0.2692000 0.2692000 0.2692000 0.0000000 0.0000000 0.0384000 0.2692000 0.2692000 0.2308000 0.0000000 0.0384000 0.0000000 0.2692000 0.2308000 0.2692000 0.0000000 -0.0000000 0.0000000 0.2692000 0.2692000 0.2692000 0.0384000 -0.0000000 0.0000000 0.2308000 0.2692000 0.2692000 0.0000000 0.0000000 0.0000000 0.2692000 0.2692000 0.2692000 0.0000000 0.0384000 0.0000000 0.2692000 0.2308000 0.2692000 0.0000000 -0.0000000 0.0384000 0.2692000 0.2692000 0.2308000 0.0384000 -0.0000000 0.0000000 0.2308000 0.2692000 0.2692000 tnons972 0.0000000 0.0000000 0.0000000 0.2692000 0.2692000 0.2692000 0.0000000 0.0384000 0.0000000 0.2692000 0.2308000 0.2692000 0.0384000 -0.0000000 0.0000000 0.2308000 0.2692000 0.2692000 0.0000000 -0.0000000 0.0384000 0.2692000 0.2692000 0.2308000 0.0384000 0.0000000 0.0000000 0.2308000 0.2692000 0.2692000 0.0000000 0.0384000 0.0000000 0.2692000 0.2308000 0.2692000 0.0000000 -0.0000000 0.0000000 0.2692000 0.2692000 0.2692000 0.0000000 -0.0000000 0.0384000 0.2692000 0.2692000 0.2308000 0.0384000 0.0000000 0.0000000 0.2308000 0.2692000 0.2692000 0.0000000 0.0384000 0.0000000 0.2692000 0.2308000 0.2692000 0.0000000 -0.0000000 0.0384000 0.2692000 0.2692000 0.2308000 0.0000000 -0.0000000 0.0000000 0.2692000 0.2692000 0.2692000 0.0000000 0.0000000 0.0384000 0.2692000 0.2692000 0.2308000 0.0000000 0.0384000 0.0000000 0.2692000 0.2308000 0.2692000 0.0384000 -0.0000000 0.0000000 0.2308000 0.2692000 0.2692000 0.0000000 -0.0000000 0.0000000 0.2692000 0.2692000 0.2692000 0.0000000 0.0000000 0.0384000 0.2692000 0.2692000 0.2308000 0.0000000 0.0384000 0.0000000 0.2692000 0.2308000 0.2692000 0.0000000 -0.0000000 0.0000000 0.2692000 0.2692000 0.2692000 0.0384000 -0.0000000 0.0000000 0.2308000 0.2692000 0.2692000 0.0000000 0.0000000 0.0000000 0.2692000 0.2692000 0.2692000 0.0000000 0.0384000 0.0000000 0.2692000 0.2308000 0.2692000 0.0000000 -0.0000000 0.0384000 0.2692000 0.2692000 0.2308000 0.0384000 -0.0000000 0.0000000 0.2308000 0.2692000 0.2692000 tnons981 0.0000000 0.0000000 0.0000000 0.2694000 0.2694000 0.2694000 0.0000000 0.0388000 0.0000000 0.2694000 0.2306000 0.2694000 0.0388000 0.0000000 0.0000000 0.2306000 0.2694000 0.2694000 0.0000000 0.0000000 0.0388000 0.2694000 0.2694000 0.2306000 0.0388000 0.0000000 0.0000000 0.2306000 0.2694000 0.2694000 0.0000000 0.0388000 0.0000000 0.2694000 0.2306000 0.2694000 0.0000000 0.0000000 0.0000000 0.2694000 0.2694000 0.2694000 0.0000000 0.0000000 0.0388000 0.2694000 0.2694000 0.2306000 0.0388000 0.0000000 0.0000000 0.2306000 0.2694000 0.2694000 0.0000000 0.0388000 0.0000000 0.2694000 0.2306000 0.2694000 0.0000000 0.0000000 0.0388000 0.2694000 0.2694000 0.2306000 0.0000000 0.0000000 0.0000000 0.2694000 0.2694000 0.2694000 0.0000000 0.0000000 0.0388000 0.2694000 0.2694000 0.2306000 0.0000000 0.0388000 0.0000000 0.2694000 0.2306000 0.2694000 0.0388000 0.0000000 0.0000000 0.2306000 0.2694000 0.2694000 0.0000000 0.0000000 0.0000000 0.2694000 0.2694000 0.2694000 0.0000000 0.0000000 0.0388000 0.2694000 0.2694000 0.2306000 0.0000000 0.0388000 0.0000000 0.2694000 0.2306000 0.2694000 0.0000000 0.0000000 0.0000000 0.2694000 0.2694000 0.2694000 0.0388000 0.0000000 0.0000000 0.2306000 0.2694000 0.2694000 0.0000000 0.0000000 0.0000000 0.2694000 0.2694000 0.2694000 0.0000000 0.0388000 0.0000000 0.2694000 0.2306000 0.2694000 0.0000000 0.0000000 0.0388000 0.2694000 0.2694000 0.2306000 0.0388000 0.0000000 0.0000000 0.2306000 0.2694000 0.2694000 tnons982 0.0000000 0.0000000 0.0000000 0.2694000 0.2694000 0.2694000 0.0000000 0.0388000 0.0000000 0.2694000 0.2306000 0.2694000 0.0388000 0.0000000 0.0000000 0.2306000 0.2694000 0.2694000 0.0000000 0.0000000 0.0388000 0.2694000 0.2694000 0.2306000 0.0388000 0.0000000 0.0000000 0.2306000 0.2694000 0.2694000 0.0000000 0.0388000 0.0000000 0.2694000 0.2306000 0.2694000 0.0000000 0.0000000 0.0000000 0.2694000 0.2694000 0.2694000 0.0000000 0.0000000 0.0388000 0.2694000 0.2694000 0.2306000 0.0388000 0.0000000 0.0000000 0.2306000 0.2694000 0.2694000 0.0000000 0.0388000 0.0000000 0.2694000 0.2306000 0.2694000 0.0000000 0.0000000 0.0388000 0.2694000 0.2694000 0.2306000 0.0000000 0.0000000 0.0000000 0.2694000 0.2694000 0.2694000 0.0000000 0.0000000 0.0388000 0.2694000 0.2694000 0.2306000 0.0000000 0.0388000 0.0000000 0.2694000 0.2306000 0.2694000 0.0388000 0.0000000 0.0000000 0.2306000 0.2694000 0.2694000 0.0000000 0.0000000 0.0000000 0.2694000 0.2694000 0.2694000 0.0000000 0.0000000 0.0388000 0.2694000 0.2694000 0.2306000 0.0000000 0.0388000 0.0000000 0.2694000 0.2306000 0.2694000 0.0000000 0.0000000 0.0000000 0.2694000 0.2694000 0.2694000 0.0388000 0.0000000 0.0000000 0.2306000 0.2694000 0.2694000 0.0000000 0.0000000 0.0000000 0.2694000 0.2694000 0.2694000 0.0000000 0.0388000 0.0000000 0.2694000 0.2306000 0.2694000 0.0000000 0.0000000 0.0388000 0.2694000 0.2694000 0.2306000 0.0388000 0.0000000 0.0000000 0.2306000 0.2694000 0.2694000 tnons991 0.0000000 0.0000000 0.0000000 0.2696000 0.2696000 0.2696000 0.0000000 0.0392000 0.0000000 0.2696000 0.2304000 0.2696000 0.0392000 -0.0000000 0.0000000 0.2304000 0.2696000 0.2696000 0.0000000 -0.0000000 0.0392000 0.2696000 0.2696000 0.2304000 0.0392000 0.0000000 0.0000000 0.2304000 0.2696000 0.2696000 0.0000000 0.0392000 0.0000000 0.2696000 0.2304000 0.2696000 0.0000000 -0.0000000 0.0000000 0.2696000 0.2696000 0.2696000 0.0000000 -0.0000000 0.0392000 0.2696000 0.2696000 0.2304000 0.0392000 0.0000000 0.0000000 0.2304000 0.2696000 0.2696000 0.0000000 0.0392000 0.0000000 0.2696000 0.2304000 0.2696000 0.0000000 -0.0000000 0.0392000 0.2696000 0.2696000 0.2304000 0.0000000 -0.0000000 0.0000000 0.2696000 0.2696000 0.2696000 0.0000000 0.0000000 0.0392000 0.2696000 0.2696000 0.2304000 0.0000000 0.0392000 0.0000000 0.2696000 0.2304000 0.2696000 0.0392000 -0.0000000 0.0000000 0.2304000 0.2696000 0.2696000 0.0000000 -0.0000000 0.0000000 0.2696000 0.2696000 0.2696000 0.0000000 0.0000000 0.0392000 0.2696000 0.2696000 0.2304000 0.0000000 0.0392000 0.0000000 0.2696000 0.2304000 0.2696000 0.0000000 -0.0000000 0.0000000 0.2696000 0.2696000 0.2696000 0.0392000 -0.0000000 0.0000000 0.2304000 0.2696000 0.2696000 0.0000000 0.0000000 0.0000000 0.2696000 0.2696000 0.2696000 0.0000000 0.0392000 0.0000000 0.2696000 0.2304000 0.2696000 0.0000000 -0.0000000 0.0392000 0.2696000 0.2696000 0.2304000 0.0392000 -0.0000000 0.0000000 0.2304000 0.2696000 0.2696000 tnons992 0.0000000 0.0000000 0.0000000 0.2696000 0.2696000 0.2696000 0.0000000 0.0392000 0.0000000 0.2696000 0.2304000 0.2696000 0.0392000 -0.0000000 0.0000000 0.2304000 0.2696000 0.2696000 0.0000000 -0.0000000 0.0392000 0.2696000 0.2696000 0.2304000 0.0392000 0.0000000 0.0000000 0.2304000 0.2696000 0.2696000 0.0000000 0.0392000 0.0000000 0.2696000 0.2304000 0.2696000 0.0000000 -0.0000000 0.0000000 0.2696000 0.2696000 0.2696000 0.0000000 -0.0000000 0.0392000 0.2696000 0.2696000 0.2304000 0.0392000 0.0000000 0.0000000 0.2304000 0.2696000 0.2696000 0.0000000 0.0392000 0.0000000 0.2696000 0.2304000 0.2696000 0.0000000 -0.0000000 0.0392000 0.2696000 0.2696000 0.2304000 0.0000000 -0.0000000 0.0000000 0.2696000 0.2696000 0.2696000 0.0000000 0.0000000 0.0392000 0.2696000 0.2696000 0.2304000 0.0000000 0.0392000 0.0000000 0.2696000 0.2304000 0.2696000 0.0392000 -0.0000000 0.0000000 0.2304000 0.2696000 0.2696000 0.0000000 -0.0000000 0.0000000 0.2696000 0.2696000 0.2696000 0.0000000 0.0000000 0.0392000 0.2696000 0.2696000 0.2304000 0.0000000 0.0392000 0.0000000 0.2696000 0.2304000 0.2696000 0.0000000 -0.0000000 0.0000000 0.2696000 0.2696000 0.2696000 0.0392000 -0.0000000 0.0000000 0.2304000 0.2696000 0.2696000 0.0000000 0.0000000 0.0000000 0.2696000 0.2696000 0.2696000 0.0000000 0.0392000 0.0000000 0.2696000 0.2304000 0.2696000 0.0000000 -0.0000000 0.0392000 0.2696000 0.2696000 0.2304000 0.0392000 -0.0000000 0.0000000 0.2304000 0.2696000 0.2696000 tnons1001 0.0000000 0.0000000 0.0000000 0.2698000 0.2698000 0.2698000 0.0000000 0.0396000 0.0000000 0.2698000 0.2302000 0.2698000 0.0396000 0.0000000 0.0000000 0.2302000 0.2698000 0.2698000 0.0000000 0.0000000 0.0396000 0.2698000 0.2698000 0.2302000 0.0396000 0.0000000 0.0000000 0.2302000 0.2698000 0.2698000 0.0000000 0.0396000 0.0000000 0.2698000 0.2302000 0.2698000 0.0000000 0.0000000 0.0000000 0.2698000 0.2698000 0.2698000 0.0000000 0.0000000 0.0396000 0.2698000 0.2698000 0.2302000 0.0396000 0.0000000 0.0000000 0.2302000 0.2698000 0.2698000 0.0000000 0.0396000 0.0000000 0.2698000 0.2302000 0.2698000 0.0000000 0.0000000 0.0396000 0.2698000 0.2698000 0.2302000 0.0000000 0.0000000 0.0000000 0.2698000 0.2698000 0.2698000 0.0000000 0.0000000 0.0396000 0.2698000 0.2698000 0.2302000 0.0000000 0.0396000 0.0000000 0.2698000 0.2302000 0.2698000 0.0396000 0.0000000 0.0000000 0.2302000 0.2698000 0.2698000 0.0000000 0.0000000 0.0000000 0.2698000 0.2698000 0.2698000 0.0000000 0.0000000 0.0396000 0.2698000 0.2698000 0.2302000 0.0000000 0.0396000 0.0000000 0.2698000 0.2302000 0.2698000 0.0000000 0.0000000 0.0000000 0.2698000 0.2698000 0.2698000 0.0396000 0.0000000 0.0000000 0.2302000 0.2698000 0.2698000 0.0000000 0.0000000 0.0000000 0.2698000 0.2698000 0.2698000 0.0000000 0.0396000 0.0000000 0.2698000 0.2302000 0.2698000 0.0000000 0.0000000 0.0396000 0.2698000 0.2698000 0.2302000 0.0396000 0.0000000 0.0000000 0.2302000 0.2698000 0.2698000 tnons1002 0.0000000 0.0000000 0.0000000 0.2698000 0.2698000 0.2698000 0.0000000 0.0396000 0.0000000 0.2698000 0.2302000 0.2698000 0.0396000 0.0000000 0.0000000 0.2302000 0.2698000 0.2698000 0.0000000 0.0000000 0.0396000 0.2698000 0.2698000 0.2302000 0.0396000 0.0000000 0.0000000 0.2302000 0.2698000 0.2698000 0.0000000 0.0396000 0.0000000 0.2698000 0.2302000 0.2698000 0.0000000 0.0000000 0.0000000 0.2698000 0.2698000 0.2698000 0.0000000 0.0000000 0.0396000 0.2698000 0.2698000 0.2302000 0.0396000 0.0000000 0.0000000 0.2302000 0.2698000 0.2698000 0.0000000 0.0396000 0.0000000 0.2698000 0.2302000 0.2698000 0.0000000 0.0000000 0.0396000 0.2698000 0.2698000 0.2302000 0.0000000 0.0000000 0.0000000 0.2698000 0.2698000 0.2698000 0.0000000 0.0000000 0.0396000 0.2698000 0.2698000 0.2302000 0.0000000 0.0396000 0.0000000 0.2698000 0.2302000 0.2698000 0.0396000 0.0000000 0.0000000 0.2302000 0.2698000 0.2698000 0.0000000 0.0000000 0.0000000 0.2698000 0.2698000 0.2698000 0.0000000 0.0000000 0.0396000 0.2698000 0.2698000 0.2302000 0.0000000 0.0396000 0.0000000 0.2698000 0.2302000 0.2698000 0.0000000 0.0000000 0.0000000 0.2698000 0.2698000 0.2698000 0.0396000 0.0000000 0.0000000 0.2302000 0.2698000 0.2698000 0.0000000 0.0000000 0.0000000 0.2698000 0.2698000 0.2698000 0.0000000 0.0396000 0.0000000 0.2698000 0.2302000 0.2698000 0.0000000 0.0000000 0.0396000 0.2698000 0.2698000 0.2302000 0.0396000 0.0000000 0.0000000 0.2302000 0.2698000 0.2698000 tnons1011 0.0000000 0.0000000 0.0000000 0.2700000 0.2700000 0.2700000 0.0000000 0.0400000 0.0000000 0.2700000 0.2300000 0.2700000 0.0400000 0.0000000 0.0000000 0.2300000 0.2700000 0.2700000 0.0000000 0.0000000 0.0400000 0.2700000 0.2700000 0.2300000 0.0400000 0.0000000 0.0000000 0.2300000 0.2700000 0.2700000 0.0000000 0.0400000 0.0000000 0.2700000 0.2300000 0.2700000 0.0000000 0.0000000 0.0000000 0.2700000 0.2700000 0.2700000 0.0000000 0.0000000 0.0400000 0.2700000 0.2700000 0.2300000 0.0400000 0.0000000 0.0000000 0.2300000 0.2700000 0.2700000 0.0000000 0.0400000 0.0000000 0.2700000 0.2300000 0.2700000 0.0000000 0.0000000 0.0400000 0.2700000 0.2700000 0.2300000 0.0000000 0.0000000 0.0000000 0.2700000 0.2700000 0.2700000 0.0000000 0.0000000 0.0400000 0.2700000 0.2700000 0.2300000 0.0000000 0.0400000 0.0000000 0.2700000 0.2300000 0.2700000 0.0400000 0.0000000 0.0000000 0.2300000 0.2700000 0.2700000 0.0000000 0.0000000 0.0000000 0.2700000 0.2700000 0.2700000 0.0000000 0.0000000 0.0400000 0.2700000 0.2700000 0.2300000 0.0000000 0.0400000 0.0000000 0.2700000 0.2300000 0.2700000 0.0000000 0.0000000 0.0000000 0.2700000 0.2700000 0.2700000 0.0400000 0.0000000 0.0000000 0.2300000 0.2700000 0.2700000 0.0000000 0.0000000 0.0000000 0.2700000 0.2700000 0.2700000 0.0000000 0.0400000 0.0000000 0.2700000 0.2300000 0.2700000 0.0000000 0.0000000 0.0400000 0.2700000 0.2700000 0.2300000 0.0400000 0.0000000 0.0000000 0.2300000 0.2700000 0.2700000 tnons1012 0.0000000 0.0000000 0.0000000 0.2700000 0.2700000 0.2700000 0.0000000 0.0400000 0.0000000 0.2700000 0.2300000 0.2700000 0.0400000 0.0000000 0.0000000 0.2300000 0.2700000 0.2700000 0.0000000 0.0000000 0.0400000 0.2700000 0.2700000 0.2300000 0.0400000 0.0000000 0.0000000 0.2300000 0.2700000 0.2700000 0.0000000 0.0400000 0.0000000 0.2700000 0.2300000 0.2700000 0.0000000 0.0000000 0.0000000 0.2700000 0.2700000 0.2700000 0.0000000 0.0000000 0.0400000 0.2700000 0.2700000 0.2300000 0.0400000 0.0000000 0.0000000 0.2300000 0.2700000 0.2700000 0.0000000 0.0400000 0.0000000 0.2700000 0.2300000 0.2700000 0.0000000 0.0000000 0.0400000 0.2700000 0.2700000 0.2300000 0.0000000 0.0000000 0.0000000 0.2700000 0.2700000 0.2700000 0.0000000 0.0000000 0.0400000 0.2700000 0.2700000 0.2300000 0.0000000 0.0400000 0.0000000 0.2700000 0.2300000 0.2700000 0.0400000 0.0000000 0.0000000 0.2300000 0.2700000 0.2700000 0.0000000 0.0000000 0.0000000 0.2700000 0.2700000 0.2700000 0.0000000 0.0000000 0.0400000 0.2700000 0.2700000 0.2300000 0.0000000 0.0400000 0.0000000 0.2700000 0.2300000 0.2700000 0.0000000 0.0000000 0.0000000 0.2700000 0.2700000 0.2700000 0.0400000 0.0000000 0.0000000 0.2300000 0.2700000 0.2700000 0.0000000 0.0000000 0.0000000 0.2700000 0.2700000 0.2700000 0.0000000 0.0400000 0.0000000 0.2700000 0.2300000 0.2700000 0.0000000 0.0000000 0.0400000 0.2700000 0.2700000 0.2300000 0.0400000 0.0000000 0.0000000 0.2300000 0.2700000 0.2700000 tnons1021 0.0000000 0.0000000 0.0000000 0.2702000 0.2702000 0.2702000 0.0000000 0.0404000 0.0000000 0.2702000 0.2298000 0.2702000 0.0404000 0.0000000 -0.0000000 0.2298000 0.2702000 0.2702000 -0.0000000 0.0000000 0.0404000 0.2702000 0.2702000 0.2298000 0.0404000 0.0000000 0.0000000 0.2298000 0.2702000 0.2702000 -0.0000000 0.0404000 0.0000000 0.2702000 0.2298000 0.2702000 0.0000000 0.0000000 -0.0000000 0.2702000 0.2702000 0.2702000 0.0000000 0.0000000 0.0404000 0.2702000 0.2702000 0.2298000 0.0404000 0.0000000 0.0000000 0.2298000 0.2702000 0.2702000 -0.0000000 0.0404000 0.0000000 0.2702000 0.2298000 0.2702000 0.0000000 0.0000000 0.0404000 0.2702000 0.2702000 0.2298000 0.0000000 0.0000000 -0.0000000 0.2702000 0.2702000 0.2702000 0.0000000 0.0000000 0.0404000 0.2702000 0.2702000 0.2298000 0.0000000 0.0404000 -0.0000000 0.2702000 0.2298000 0.2702000 0.0404000 0.0000000 0.0000000 0.2298000 0.2702000 0.2702000 -0.0000000 0.0000000 0.0000000 0.2702000 0.2702000 0.2702000 0.0000000 0.0000000 0.0404000 0.2702000 0.2702000 0.2298000 0.0000000 0.0404000 -0.0000000 0.2702000 0.2298000 0.2702000 -0.0000000 0.0000000 0.0000000 0.2702000 0.2702000 0.2702000 0.0404000 0.0000000 0.0000000 0.2298000 0.2702000 0.2702000 0.0000000 0.0000000 0.0000000 0.2702000 0.2702000 0.2702000 0.0000000 0.0404000 0.0000000 0.2702000 0.2298000 0.2702000 -0.0000000 0.0000000 0.0404000 0.2702000 0.2702000 0.2298000 0.0404000 0.0000000 -0.0000000 0.2298000 0.2702000 0.2702000 tnons1022 0.0000000 0.0000000 0.0000000 0.2702000 0.2702000 0.2702000 0.0000000 0.0404000 0.0000000 0.2702000 0.2298000 0.2702000 0.0404000 0.0000000 -0.0000000 0.2298000 0.2702000 0.2702000 -0.0000000 0.0000000 0.0404000 0.2702000 0.2702000 0.2298000 0.0404000 0.0000000 0.0000000 0.2298000 0.2702000 0.2702000 -0.0000000 0.0404000 0.0000000 0.2702000 0.2298000 0.2702000 0.0000000 0.0000000 -0.0000000 0.2702000 0.2702000 0.2702000 0.0000000 0.0000000 0.0404000 0.2702000 0.2702000 0.2298000 0.0404000 0.0000000 0.0000000 0.2298000 0.2702000 0.2702000 -0.0000000 0.0404000 0.0000000 0.2702000 0.2298000 0.2702000 0.0000000 0.0000000 0.0404000 0.2702000 0.2702000 0.2298000 0.0000000 0.0000000 -0.0000000 0.2702000 0.2702000 0.2702000 0.0000000 0.0000000 0.0404000 0.2702000 0.2702000 0.2298000 0.0000000 0.0404000 -0.0000000 0.2702000 0.2298000 0.2702000 0.0404000 0.0000000 0.0000000 0.2298000 0.2702000 0.2702000 -0.0000000 0.0000000 0.0000000 0.2702000 0.2702000 0.2702000 0.0000000 0.0000000 0.0404000 0.2702000 0.2702000 0.2298000 0.0000000 0.0404000 -0.0000000 0.2702000 0.2298000 0.2702000 -0.0000000 0.0000000 0.0000000 0.2702000 0.2702000 0.2702000 0.0404000 0.0000000 0.0000000 0.2298000 0.2702000 0.2702000 0.0000000 0.0000000 0.0000000 0.2702000 0.2702000 0.2702000 0.0000000 0.0404000 0.0000000 0.2702000 0.2298000 0.2702000 -0.0000000 0.0000000 0.0404000 0.2702000 0.2702000 0.2298000 0.0404000 0.0000000 -0.0000000 0.2298000 0.2702000 0.2702000 toldfe11 1.00000000E-06 Hartree toldfe12 0.00000000E+00 Hartree toldfe21 1.00000000E-06 Hartree toldfe22 0.00000000E+00 Hartree toldfe31 1.00000000E-06 Hartree toldfe32 0.00000000E+00 Hartree toldfe41 1.00000000E-06 Hartree toldfe42 0.00000000E+00 Hartree toldfe51 1.00000000E-06 Hartree toldfe52 0.00000000E+00 Hartree toldfe61 1.00000000E-06 Hartree toldfe62 0.00000000E+00 Hartree toldfe71 1.00000000E-06 Hartree toldfe72 0.00000000E+00 Hartree toldfe81 1.00000000E-06 Hartree toldfe82 0.00000000E+00 Hartree toldfe91 1.00000000E-06 Hartree toldfe92 0.00000000E+00 Hartree toldfe101 1.00000000E-06 Hartree toldfe102 0.00000000E+00 Hartree toldfe111 1.00000000E-06 Hartree toldfe112 0.00000000E+00 Hartree toldfe121 1.00000000E-06 Hartree toldfe122 0.00000000E+00 Hartree toldfe131 1.00000000E-06 Hartree toldfe132 0.00000000E+00 Hartree toldfe141 1.00000000E-06 Hartree toldfe142 0.00000000E+00 Hartree toldfe151 1.00000000E-06 Hartree toldfe152 0.00000000E+00 Hartree toldfe161 1.00000000E-06 Hartree toldfe162 0.00000000E+00 Hartree toldfe171 1.00000000E-06 Hartree toldfe172 0.00000000E+00 Hartree toldfe181 1.00000000E-06 Hartree toldfe182 0.00000000E+00 Hartree toldfe191 1.00000000E-06 Hartree toldfe192 0.00000000E+00 Hartree toldfe201 1.00000000E-06 Hartree toldfe202 0.00000000E+00 Hartree toldfe211 1.00000000E-06 Hartree toldfe212 0.00000000E+00 Hartree toldfe221 1.00000000E-06 Hartree toldfe222 0.00000000E+00 Hartree toldfe231 1.00000000E-06 Hartree toldfe232 0.00000000E+00 Hartree toldfe241 1.00000000E-06 Hartree toldfe242 0.00000000E+00 Hartree toldfe251 1.00000000E-06 Hartree toldfe252 0.00000000E+00 Hartree toldfe261 1.00000000E-06 Hartree toldfe262 0.00000000E+00 Hartree toldfe271 1.00000000E-06 Hartree toldfe272 0.00000000E+00 Hartree toldfe281 1.00000000E-06 Hartree toldfe282 0.00000000E+00 Hartree toldfe291 1.00000000E-06 Hartree toldfe292 0.00000000E+00 Hartree toldfe301 1.00000000E-06 Hartree toldfe302 0.00000000E+00 Hartree toldfe311 1.00000000E-06 Hartree toldfe312 0.00000000E+00 Hartree toldfe321 1.00000000E-06 Hartree toldfe322 0.00000000E+00 Hartree toldfe331 1.00000000E-06 Hartree toldfe332 0.00000000E+00 Hartree toldfe341 1.00000000E-06 Hartree toldfe342 0.00000000E+00 Hartree toldfe351 1.00000000E-06 Hartree toldfe352 0.00000000E+00 Hartree toldfe361 1.00000000E-06 Hartree toldfe362 0.00000000E+00 Hartree toldfe371 1.00000000E-06 Hartree toldfe372 0.00000000E+00 Hartree toldfe381 1.00000000E-06 Hartree toldfe382 0.00000000E+00 Hartree toldfe391 1.00000000E-06 Hartree toldfe392 0.00000000E+00 Hartree toldfe401 1.00000000E-06 Hartree toldfe402 0.00000000E+00 Hartree toldfe411 1.00000000E-06 Hartree toldfe412 0.00000000E+00 Hartree toldfe421 1.00000000E-06 Hartree toldfe422 0.00000000E+00 Hartree toldfe431 1.00000000E-06 Hartree toldfe432 0.00000000E+00 Hartree toldfe441 1.00000000E-06 Hartree toldfe442 0.00000000E+00 Hartree toldfe451 1.00000000E-06 Hartree toldfe452 0.00000000E+00 Hartree toldfe461 1.00000000E-06 Hartree toldfe462 0.00000000E+00 Hartree toldfe471 1.00000000E-06 Hartree toldfe472 0.00000000E+00 Hartree toldfe481 1.00000000E-06 Hartree toldfe482 0.00000000E+00 Hartree toldfe491 1.00000000E-06 Hartree toldfe492 0.00000000E+00 Hartree toldfe501 1.00000000E-06 Hartree toldfe502 0.00000000E+00 Hartree toldfe511 1.00000000E-06 Hartree toldfe512 0.00000000E+00 Hartree toldfe521 1.00000000E-06 Hartree toldfe522 0.00000000E+00 Hartree toldfe531 1.00000000E-06 Hartree toldfe532 0.00000000E+00 Hartree toldfe541 1.00000000E-06 Hartree toldfe542 0.00000000E+00 Hartree toldfe551 1.00000000E-06 Hartree toldfe552 0.00000000E+00 Hartree toldfe561 1.00000000E-06 Hartree toldfe562 0.00000000E+00 Hartree toldfe571 1.00000000E-06 Hartree toldfe572 0.00000000E+00 Hartree toldfe581 1.00000000E-06 Hartree toldfe582 0.00000000E+00 Hartree toldfe591 1.00000000E-06 Hartree toldfe592 0.00000000E+00 Hartree toldfe601 1.00000000E-06 Hartree toldfe602 0.00000000E+00 Hartree toldfe611 1.00000000E-06 Hartree toldfe612 0.00000000E+00 Hartree toldfe621 1.00000000E-06 Hartree toldfe622 0.00000000E+00 Hartree toldfe631 1.00000000E-06 Hartree toldfe632 0.00000000E+00 Hartree toldfe641 1.00000000E-06 Hartree toldfe642 0.00000000E+00 Hartree toldfe651 1.00000000E-06 Hartree toldfe652 0.00000000E+00 Hartree toldfe661 1.00000000E-06 Hartree toldfe662 0.00000000E+00 Hartree toldfe671 1.00000000E-06 Hartree toldfe672 0.00000000E+00 Hartree toldfe681 1.00000000E-06 Hartree toldfe682 0.00000000E+00 Hartree toldfe691 1.00000000E-06 Hartree toldfe692 0.00000000E+00 Hartree toldfe701 1.00000000E-06 Hartree toldfe702 0.00000000E+00 Hartree toldfe711 1.00000000E-06 Hartree toldfe712 0.00000000E+00 Hartree toldfe721 1.00000000E-06 Hartree toldfe722 0.00000000E+00 Hartree toldfe731 1.00000000E-06 Hartree toldfe732 0.00000000E+00 Hartree toldfe741 1.00000000E-06 Hartree toldfe742 0.00000000E+00 Hartree toldfe751 1.00000000E-06 Hartree toldfe752 0.00000000E+00 Hartree toldfe761 1.00000000E-06 Hartree toldfe762 0.00000000E+00 Hartree toldfe771 1.00000000E-06 Hartree toldfe772 0.00000000E+00 Hartree toldfe781 1.00000000E-06 Hartree toldfe782 0.00000000E+00 Hartree toldfe791 1.00000000E-06 Hartree toldfe792 0.00000000E+00 Hartree toldfe801 1.00000000E-06 Hartree toldfe802 0.00000000E+00 Hartree toldfe811 1.00000000E-06 Hartree toldfe812 0.00000000E+00 Hartree toldfe821 1.00000000E-06 Hartree toldfe822 0.00000000E+00 Hartree toldfe831 1.00000000E-06 Hartree toldfe832 0.00000000E+00 Hartree toldfe841 1.00000000E-06 Hartree toldfe842 0.00000000E+00 Hartree toldfe851 1.00000000E-06 Hartree toldfe852 0.00000000E+00 Hartree toldfe861 1.00000000E-06 Hartree toldfe862 0.00000000E+00 Hartree toldfe871 1.00000000E-06 Hartree toldfe872 0.00000000E+00 Hartree toldfe881 1.00000000E-06 Hartree toldfe882 0.00000000E+00 Hartree toldfe891 1.00000000E-06 Hartree toldfe892 0.00000000E+00 Hartree toldfe901 1.00000000E-06 Hartree toldfe902 0.00000000E+00 Hartree toldfe911 1.00000000E-06 Hartree toldfe912 0.00000000E+00 Hartree toldfe921 1.00000000E-06 Hartree toldfe922 0.00000000E+00 Hartree toldfe931 1.00000000E-06 Hartree toldfe932 0.00000000E+00 Hartree toldfe941 1.00000000E-06 Hartree toldfe942 0.00000000E+00 Hartree toldfe951 1.00000000E-06 Hartree toldfe952 0.00000000E+00 Hartree toldfe961 1.00000000E-06 Hartree toldfe962 0.00000000E+00 Hartree toldfe971 1.00000000E-06 Hartree toldfe972 0.00000000E+00 Hartree toldfe981 1.00000000E-06 Hartree toldfe982 0.00000000E+00 Hartree toldfe991 1.00000000E-06 Hartree toldfe992 0.00000000E+00 Hartree toldfe1001 1.00000000E-06 Hartree toldfe1002 0.00000000E+00 Hartree toldfe1011 1.00000000E-06 Hartree toldfe1012 0.00000000E+00 Hartree toldfe1021 1.00000000E-06 Hartree toldfe1022 0.00000000E+00 Hartree tolwfr11 0.00000000E+00 tolwfr12 1.00000000E-12 tolwfr21 0.00000000E+00 tolwfr22 1.00000000E-12 tolwfr31 0.00000000E+00 tolwfr32 1.00000000E-12 tolwfr41 0.00000000E+00 tolwfr42 1.00000000E-12 tolwfr51 0.00000000E+00 tolwfr52 1.00000000E-12 tolwfr61 0.00000000E+00 tolwfr62 1.00000000E-12 tolwfr71 0.00000000E+00 tolwfr72 1.00000000E-12 tolwfr81 0.00000000E+00 tolwfr82 1.00000000E-12 tolwfr91 0.00000000E+00 tolwfr92 1.00000000E-12 tolwfr101 0.00000000E+00 tolwfr102 1.00000000E-12 tolwfr111 0.00000000E+00 tolwfr112 1.00000000E-12 tolwfr121 0.00000000E+00 tolwfr122 1.00000000E-12 tolwfr131 0.00000000E+00 tolwfr132 1.00000000E-12 tolwfr141 0.00000000E+00 tolwfr142 1.00000000E-12 tolwfr151 0.00000000E+00 tolwfr152 1.00000000E-12 tolwfr161 0.00000000E+00 tolwfr162 1.00000000E-12 tolwfr171 0.00000000E+00 tolwfr172 1.00000000E-12 tolwfr181 0.00000000E+00 tolwfr182 1.00000000E-12 tolwfr191 0.00000000E+00 tolwfr192 1.00000000E-12 tolwfr201 0.00000000E+00 tolwfr202 1.00000000E-12 tolwfr211 0.00000000E+00 tolwfr212 1.00000000E-12 tolwfr221 0.00000000E+00 tolwfr222 1.00000000E-12 tolwfr231 0.00000000E+00 tolwfr232 1.00000000E-12 tolwfr241 0.00000000E+00 tolwfr242 1.00000000E-12 tolwfr251 0.00000000E+00 tolwfr252 1.00000000E-12 tolwfr261 0.00000000E+00 tolwfr262 1.00000000E-12 tolwfr271 0.00000000E+00 tolwfr272 1.00000000E-12 tolwfr281 0.00000000E+00 tolwfr282 1.00000000E-12 tolwfr291 0.00000000E+00 tolwfr292 1.00000000E-12 tolwfr301 0.00000000E+00 tolwfr302 1.00000000E-12 tolwfr311 0.00000000E+00 tolwfr312 1.00000000E-12 tolwfr321 0.00000000E+00 tolwfr322 1.00000000E-12 tolwfr331 0.00000000E+00 tolwfr332 1.00000000E-12 tolwfr341 0.00000000E+00 tolwfr342 1.00000000E-12 tolwfr351 0.00000000E+00 tolwfr352 1.00000000E-12 tolwfr361 0.00000000E+00 tolwfr362 1.00000000E-12 tolwfr371 0.00000000E+00 tolwfr372 1.00000000E-12 tolwfr381 0.00000000E+00 tolwfr382 1.00000000E-12 tolwfr391 0.00000000E+00 tolwfr392 1.00000000E-12 tolwfr401 0.00000000E+00 tolwfr402 1.00000000E-12 tolwfr411 0.00000000E+00 tolwfr412 1.00000000E-12 tolwfr421 0.00000000E+00 tolwfr422 1.00000000E-12 tolwfr431 0.00000000E+00 tolwfr432 1.00000000E-12 tolwfr441 0.00000000E+00 tolwfr442 1.00000000E-12 tolwfr451 0.00000000E+00 tolwfr452 1.00000000E-12 tolwfr461 0.00000000E+00 tolwfr462 1.00000000E-12 tolwfr471 0.00000000E+00 tolwfr472 1.00000000E-12 tolwfr481 0.00000000E+00 tolwfr482 1.00000000E-12 tolwfr491 0.00000000E+00 tolwfr492 1.00000000E-12 tolwfr501 0.00000000E+00 tolwfr502 1.00000000E-12 tolwfr511 0.00000000E+00 tolwfr512 1.00000000E-12 tolwfr521 0.00000000E+00 tolwfr522 1.00000000E-12 tolwfr531 0.00000000E+00 tolwfr532 1.00000000E-12 tolwfr541 0.00000000E+00 tolwfr542 1.00000000E-12 tolwfr551 0.00000000E+00 tolwfr552 1.00000000E-12 tolwfr561 0.00000000E+00 tolwfr562 1.00000000E-12 tolwfr571 0.00000000E+00 tolwfr572 1.00000000E-12 tolwfr581 0.00000000E+00 tolwfr582 1.00000000E-12 tolwfr591 0.00000000E+00 tolwfr592 1.00000000E-12 tolwfr601 0.00000000E+00 tolwfr602 1.00000000E-12 tolwfr611 0.00000000E+00 tolwfr612 1.00000000E-12 tolwfr621 0.00000000E+00 tolwfr622 1.00000000E-12 tolwfr631 0.00000000E+00 tolwfr632 1.00000000E-12 tolwfr641 0.00000000E+00 tolwfr642 1.00000000E-12 tolwfr651 0.00000000E+00 tolwfr652 1.00000000E-12 tolwfr661 0.00000000E+00 tolwfr662 1.00000000E-12 tolwfr671 0.00000000E+00 tolwfr672 1.00000000E-12 tolwfr681 0.00000000E+00 tolwfr682 1.00000000E-12 tolwfr691 0.00000000E+00 tolwfr692 1.00000000E-12 tolwfr701 0.00000000E+00 tolwfr702 1.00000000E-12 tolwfr711 0.00000000E+00 tolwfr712 1.00000000E-12 tolwfr721 0.00000000E+00 tolwfr722 1.00000000E-12 tolwfr731 0.00000000E+00 tolwfr732 1.00000000E-12 tolwfr741 0.00000000E+00 tolwfr742 1.00000000E-12 tolwfr751 0.00000000E+00 tolwfr752 1.00000000E-12 tolwfr761 0.00000000E+00 tolwfr762 1.00000000E-12 tolwfr771 0.00000000E+00 tolwfr772 1.00000000E-12 tolwfr781 0.00000000E+00 tolwfr782 1.00000000E-12 tolwfr791 0.00000000E+00 tolwfr792 1.00000000E-12 tolwfr801 0.00000000E+00 tolwfr802 1.00000000E-12 tolwfr811 0.00000000E+00 tolwfr812 1.00000000E-12 tolwfr821 0.00000000E+00 tolwfr822 1.00000000E-12 tolwfr831 0.00000000E+00 tolwfr832 1.00000000E-12 tolwfr841 0.00000000E+00 tolwfr842 1.00000000E-12 tolwfr851 0.00000000E+00 tolwfr852 1.00000000E-12 tolwfr861 0.00000000E+00 tolwfr862 1.00000000E-12 tolwfr871 0.00000000E+00 tolwfr872 1.00000000E-12 tolwfr881 0.00000000E+00 tolwfr882 1.00000000E-12 tolwfr891 0.00000000E+00 tolwfr892 1.00000000E-12 tolwfr901 0.00000000E+00 tolwfr902 1.00000000E-12 tolwfr911 0.00000000E+00 tolwfr912 1.00000000E-12 tolwfr921 0.00000000E+00 tolwfr922 1.00000000E-12 tolwfr931 0.00000000E+00 tolwfr932 1.00000000E-12 tolwfr941 0.00000000E+00 tolwfr942 1.00000000E-12 tolwfr951 0.00000000E+00 tolwfr952 1.00000000E-12 tolwfr961 0.00000000E+00 tolwfr962 1.00000000E-12 tolwfr971 0.00000000E+00 tolwfr972 1.00000000E-12 tolwfr981 0.00000000E+00 tolwfr982 1.00000000E-12 tolwfr991 0.00000000E+00 tolwfr992 1.00000000E-12 tolwfr1001 0.00000000E+00 tolwfr1002 1.00000000E-12 tolwfr1011 0.00000000E+00 tolwfr1012 1.00000000E-12 tolwfr1021 0.00000000E+00 tolwfr1022 1.00000000E-12 typat 1 1 wtk11 1.00000 wtk12 1.00000 1.00000 1.00000 wtk21 1.00000 wtk22 1.00000 1.00000 1.00000 wtk31 1.00000 wtk32 1.00000 1.00000 1.00000 wtk41 1.00000 wtk42 1.00000 1.00000 1.00000 wtk51 1.00000 wtk52 1.00000 1.00000 1.00000 wtk61 1.00000 wtk62 1.00000 1.00000 1.00000 wtk71 1.00000 wtk72 1.00000 1.00000 1.00000 wtk81 1.00000 wtk82 1.00000 1.00000 1.00000 wtk91 1.00000 wtk92 1.00000 1.00000 1.00000 wtk101 1.00000 wtk102 1.00000 1.00000 1.00000 wtk111 1.00000 wtk112 1.00000 1.00000 1.00000 wtk121 1.00000 wtk122 1.00000 1.00000 1.00000 wtk131 1.00000 wtk132 1.00000 1.00000 1.00000 wtk141 1.00000 wtk142 1.00000 1.00000 1.00000 wtk151 1.00000 wtk152 1.00000 1.00000 1.00000 wtk161 1.00000 wtk162 1.00000 1.00000 1.00000 wtk171 1.00000 wtk172 1.00000 1.00000 1.00000 wtk181 1.00000 wtk182 1.00000 1.00000 1.00000 wtk191 1.00000 wtk192 1.00000 1.00000 1.00000 wtk201 1.00000 wtk202 1.00000 1.00000 1.00000 wtk211 1.00000 wtk212 1.00000 1.00000 1.00000 wtk221 1.00000 wtk222 1.00000 1.00000 1.00000 wtk231 1.00000 wtk232 1.00000 1.00000 1.00000 wtk241 1.00000 wtk242 1.00000 1.00000 1.00000 wtk251 1.00000 wtk252 1.00000 1.00000 1.00000 wtk261 1.00000 wtk262 1.00000 1.00000 1.00000 wtk271 1.00000 wtk272 1.00000 1.00000 1.00000 wtk281 1.00000 wtk282 1.00000 1.00000 1.00000 wtk291 1.00000 wtk292 1.00000 1.00000 1.00000 wtk301 1.00000 wtk302 1.00000 1.00000 1.00000 wtk311 1.00000 wtk312 1.00000 1.00000 1.00000 wtk321 1.00000 wtk322 1.00000 1.00000 1.00000 wtk331 1.00000 wtk332 1.00000 1.00000 1.00000 wtk341 1.00000 wtk342 1.00000 1.00000 1.00000 wtk351 1.00000 wtk352 1.00000 1.00000 1.00000 wtk361 1.00000 wtk362 1.00000 1.00000 1.00000 wtk371 1.00000 wtk372 1.00000 1.00000 1.00000 wtk381 1.00000 wtk382 1.00000 1.00000 1.00000 wtk391 1.00000 wtk392 1.00000 1.00000 1.00000 wtk401 1.00000 wtk402 1.00000 1.00000 1.00000 wtk411 1.00000 wtk412 1.00000 1.00000 1.00000 wtk421 1.00000 wtk422 1.00000 1.00000 1.00000 wtk431 1.00000 wtk432 1.00000 1.00000 1.00000 wtk441 1.00000 wtk442 1.00000 1.00000 1.00000 wtk451 1.00000 wtk452 1.00000 1.00000 1.00000 wtk461 1.00000 wtk462 1.00000 1.00000 1.00000 wtk471 1.00000 wtk472 1.00000 1.00000 1.00000 wtk481 1.00000 wtk482 1.00000 1.00000 1.00000 wtk491 1.00000 wtk492 1.00000 1.00000 1.00000 wtk501 1.00000 wtk502 1.00000 1.00000 1.00000 wtk511 1.00000 wtk512 1.00000 1.00000 1.00000 wtk521 1.00000 wtk522 1.00000 1.00000 1.00000 wtk531 1.00000 wtk532 1.00000 1.00000 1.00000 wtk541 1.00000 wtk542 1.00000 1.00000 1.00000 wtk551 1.00000 wtk552 1.00000 1.00000 1.00000 wtk561 1.00000 wtk562 1.00000 1.00000 1.00000 wtk571 1.00000 wtk572 1.00000 1.00000 1.00000 wtk581 1.00000 wtk582 1.00000 1.00000 1.00000 wtk591 1.00000 wtk592 1.00000 1.00000 1.00000 wtk601 1.00000 wtk602 1.00000 1.00000 1.00000 wtk611 1.00000 wtk612 1.00000 1.00000 1.00000 wtk621 1.00000 wtk622 1.00000 1.00000 1.00000 wtk631 1.00000 wtk632 1.00000 1.00000 1.00000 wtk641 1.00000 wtk642 1.00000 1.00000 1.00000 wtk651 1.00000 wtk652 1.00000 1.00000 1.00000 wtk661 1.00000 wtk662 1.00000 1.00000 1.00000 wtk671 1.00000 wtk672 1.00000 1.00000 1.00000 wtk681 1.00000 wtk682 1.00000 1.00000 1.00000 wtk691 1.00000 wtk692 1.00000 1.00000 1.00000 wtk701 1.00000 wtk702 1.00000 1.00000 1.00000 wtk711 1.00000 wtk712 1.00000 1.00000 1.00000 wtk721 1.00000 wtk722 1.00000 1.00000 1.00000 wtk731 1.00000 wtk732 1.00000 1.00000 1.00000 wtk741 1.00000 wtk742 1.00000 1.00000 1.00000 wtk751 1.00000 wtk752 1.00000 1.00000 1.00000 wtk761 1.00000 wtk762 1.00000 1.00000 1.00000 wtk771 1.00000 wtk772 1.00000 1.00000 1.00000 wtk781 1.00000 wtk782 1.00000 1.00000 1.00000 wtk791 1.00000 wtk792 1.00000 1.00000 1.00000 wtk801 1.00000 wtk802 1.00000 1.00000 1.00000 wtk811 1.00000 wtk812 1.00000 1.00000 1.00000 wtk821 1.00000 wtk822 1.00000 1.00000 1.00000 wtk831 1.00000 wtk832 1.00000 1.00000 1.00000 wtk841 1.00000 wtk842 1.00000 1.00000 1.00000 wtk851 1.00000 wtk852 1.00000 1.00000 1.00000 wtk861 1.00000 wtk862 1.00000 1.00000 1.00000 wtk871 1.00000 wtk872 1.00000 1.00000 1.00000 wtk881 1.00000 wtk882 1.00000 1.00000 1.00000 wtk891 1.00000 wtk892 1.00000 1.00000 1.00000 wtk901 1.00000 wtk902 1.00000 1.00000 1.00000 wtk911 1.00000 wtk912 1.00000 1.00000 1.00000 wtk921 1.00000 wtk922 1.00000 1.00000 1.00000 wtk931 1.00000 wtk932 1.00000 1.00000 1.00000 wtk941 1.00000 wtk942 1.00000 1.00000 1.00000 wtk951 1.00000 wtk952 1.00000 1.00000 1.00000 wtk961 1.00000 wtk962 1.00000 1.00000 1.00000 wtk971 1.00000 wtk972 1.00000 1.00000 1.00000 wtk981 1.00000 wtk982 1.00000 1.00000 1.00000 wtk991 1.00000 wtk992 1.00000 1.00000 1.00000 wtk1001 1.00000 wtk1002 1.00000 1.00000 1.00000 wtk1011 1.00000 wtk1012 1.00000 1.00000 1.00000 wtk1021 1.00000 wtk1022 1.00000 1.00000 1.00000 xangst11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3516508850E+00 1.3516508850E+00 1.3516508850E+00 xangst12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3516508850E+00 1.3516508850E+00 1.3516508850E+00 xangst21 5.4066035402E-04 5.4066035402E-04 5.4066035402E-04 1.3521915454E+00 1.3521915454E+00 1.3521915454E+00 xangst22 5.4066035402E-04 5.4066035402E-04 5.4066035402E-04 1.3521915454E+00 1.3521915454E+00 1.3521915454E+00 xangst31 1.0813207080E-03 1.0813207080E-03 1.0813207080E-03 1.3527322057E+00 1.3527322057E+00 1.3527322057E+00 xangst32 1.0813207080E-03 1.0813207080E-03 1.0813207080E-03 1.3527322057E+00 1.3527322057E+00 1.3527322057E+00 xangst41 1.6219810620E-03 1.6219810620E-03 1.6219810620E-03 1.3532728661E+00 1.3532728661E+00 1.3532728661E+00 xangst42 1.6219810620E-03 1.6219810620E-03 1.6219810620E-03 1.3532728661E+00 1.3532728661E+00 1.3532728661E+00 xangst51 2.1626414161E-03 2.1626414161E-03 2.1626414161E-03 1.3538135265E+00 1.3538135265E+00 1.3538135265E+00 xangst52 2.1626414161E-03 2.1626414161E-03 2.1626414161E-03 1.3538135265E+00 1.3538135265E+00 1.3538135265E+00 xangst61 2.7033017701E-03 2.7033017701E-03 2.7033017701E-03 1.3543541868E+00 1.3543541868E+00 1.3543541868E+00 xangst62 2.7033017701E-03 2.7033017701E-03 2.7033017701E-03 1.3543541868E+00 1.3543541868E+00 1.3543541868E+00 xangst71 3.2439621241E-03 3.2439621241E-03 3.2439621241E-03 1.3548948472E+00 1.3548948472E+00 1.3548948472E+00 xangst72 3.2439621241E-03 3.2439621241E-03 3.2439621241E-03 1.3548948472E+00 1.3548948472E+00 1.3548948472E+00 xangst81 3.7846224781E-03 3.7846224781E-03 3.7846224781E-03 1.3554355075E+00 1.3554355075E+00 1.3554355075E+00 xangst82 3.7846224781E-03 3.7846224781E-03 3.7846224781E-03 1.3554355075E+00 1.3554355075E+00 1.3554355075E+00 xangst91 4.3252828321E-03 4.3252828321E-03 4.3252828321E-03 1.3559761679E+00 1.3559761679E+00 1.3559761679E+00 xangst92 4.3252828321E-03 4.3252828321E-03 4.3252828321E-03 1.3559761679E+00 1.3559761679E+00 1.3559761679E+00 xangst101 4.8659431861E-03 4.8659431861E-03 4.8659431861E-03 1.3565168282E+00 1.3565168282E+00 1.3565168282E+00 xangst102 4.8659431861E-03 4.8659431861E-03 4.8659431861E-03 1.3565168282E+00 1.3565168282E+00 1.3565168282E+00 xangst111 5.4066035402E-03 5.4066035402E-03 5.4066035402E-03 1.3570574886E+00 1.3570574886E+00 1.3570574886E+00 xangst112 5.4066035402E-03 5.4066035402E-03 5.4066035402E-03 1.3570574886E+00 1.3570574886E+00 1.3570574886E+00 xangst121 5.9472638942E-03 5.9472638942E-03 5.9472638942E-03 1.3575981489E+00 1.3575981489E+00 1.3575981489E+00 xangst122 5.9472638942E-03 5.9472638942E-03 5.9472638942E-03 1.3575981489E+00 1.3575981489E+00 1.3575981489E+00 xangst131 6.4879242482E-03 6.4879242482E-03 6.4879242482E-03 1.3581388093E+00 1.3581388093E+00 1.3581388093E+00 xangst132 6.4879242482E-03 6.4879242482E-03 6.4879242482E-03 1.3581388093E+00 1.3581388093E+00 1.3581388093E+00 xangst141 7.0285846022E-03 7.0285846022E-03 7.0285846022E-03 1.3586794696E+00 1.3586794696E+00 1.3586794696E+00 xangst142 7.0285846022E-03 7.0285846022E-03 7.0285846022E-03 1.3586794696E+00 1.3586794696E+00 1.3586794696E+00 xangst151 7.5692449562E-03 7.5692449562E-03 7.5692449562E-03 1.3592201300E+00 1.3592201300E+00 1.3592201300E+00 xangst152 7.5692449562E-03 7.5692449562E-03 7.5692449562E-03 1.3592201300E+00 1.3592201300E+00 1.3592201300E+00 xangst161 8.1099053102E-03 8.1099053102E-03 8.1099053102E-03 1.3597607904E+00 1.3597607904E+00 1.3597607904E+00 xangst162 8.1099053102E-03 8.1099053102E-03 8.1099053102E-03 1.3597607904E+00 1.3597607904E+00 1.3597607904E+00 xangst171 8.6505656643E-03 8.6505656643E-03 8.6505656643E-03 1.3603014507E+00 1.3603014507E+00 1.3603014507E+00 xangst172 8.6505656643E-03 8.6505656643E-03 8.6505656643E-03 1.3603014507E+00 1.3603014507E+00 1.3603014507E+00 xangst181 9.1912260183E-03 9.1912260183E-03 9.1912260183E-03 1.3608421111E+00 1.3608421111E+00 1.3608421111E+00 xangst182 9.1912260183E-03 9.1912260183E-03 9.1912260183E-03 1.3608421111E+00 1.3608421111E+00 1.3608421111E+00 xangst191 9.7318863723E-03 9.7318863723E-03 9.7318863723E-03 1.3613827714E+00 1.3613827714E+00 1.3613827714E+00 xangst192 9.7318863723E-03 9.7318863723E-03 9.7318863723E-03 1.3613827714E+00 1.3613827714E+00 1.3613827714E+00 xangst201 1.0272546726E-02 1.0272546726E-02 1.0272546726E-02 1.3619234318E+00 1.3619234318E+00 1.3619234318E+00 xangst202 1.0272546726E-02 1.0272546726E-02 1.0272546726E-02 1.3619234318E+00 1.3619234318E+00 1.3619234318E+00 xangst211 1.0813207080E-02 1.0813207080E-02 1.0813207080E-02 1.3624640921E+00 1.3624640921E+00 1.3624640921E+00 xangst212 1.0813207080E-02 1.0813207080E-02 1.0813207080E-02 1.3624640921E+00 1.3624640921E+00 1.3624640921E+00 xangst221 1.1353867434E-02 1.1353867434E-02 1.1353867434E-02 1.3630047525E+00 1.3630047525E+00 1.3630047525E+00 xangst222 1.1353867434E-02 1.1353867434E-02 1.1353867434E-02 1.3630047525E+00 1.3630047525E+00 1.3630047525E+00 xangst231 1.1894527788E-02 1.1894527788E-02 1.1894527788E-02 1.3635454128E+00 1.3635454128E+00 1.3635454128E+00 xangst232 1.1894527788E-02 1.1894527788E-02 1.1894527788E-02 1.3635454128E+00 1.3635454128E+00 1.3635454128E+00 xangst241 1.2435188142E-02 1.2435188142E-02 1.2435188142E-02 1.3640860732E+00 1.3640860732E+00 1.3640860732E+00 xangst242 1.2435188142E-02 1.2435188142E-02 1.2435188142E-02 1.3640860732E+00 1.3640860732E+00 1.3640860732E+00 xangst251 1.2975848496E-02 1.2975848496E-02 1.2975848496E-02 1.3646267335E+00 1.3646267335E+00 1.3646267335E+00 xangst252 1.2975848496E-02 1.2975848496E-02 1.2975848496E-02 1.3646267335E+00 1.3646267335E+00 1.3646267335E+00 xangst261 1.3516508850E-02 1.3516508850E-02 1.3516508850E-02 1.3651673939E+00 1.3651673939E+00 1.3651673939E+00 xangst262 1.3516508850E-02 1.3516508850E-02 1.3516508850E-02 1.3651673939E+00 1.3651673939E+00 1.3651673939E+00 xangst271 1.4057169204E-02 1.4057169204E-02 1.4057169204E-02 1.3657080542E+00 1.3657080542E+00 1.3657080542E+00 xangst272 1.4057169204E-02 1.4057169204E-02 1.4057169204E-02 1.3657080542E+00 1.3657080542E+00 1.3657080542E+00 xangst281 1.4597829558E-02 1.4597829558E-02 1.4597829558E-02 1.3662487146E+00 1.3662487146E+00 1.3662487146E+00 xangst282 1.4597829558E-02 1.4597829558E-02 1.4597829558E-02 1.3662487146E+00 1.3662487146E+00 1.3662487146E+00 xangst291 1.5138489912E-02 1.5138489912E-02 1.5138489912E-02 1.3667893750E+00 1.3667893750E+00 1.3667893750E+00 xangst292 1.5138489912E-02 1.5138489912E-02 1.5138489912E-02 1.3667893750E+00 1.3667893750E+00 1.3667893750E+00 xangst301 1.5679150266E-02 1.5679150266E-02 1.5679150266E-02 1.3673300353E+00 1.3673300353E+00 1.3673300353E+00 xangst302 1.5679150266E-02 1.5679150266E-02 1.5679150266E-02 1.3673300353E+00 1.3673300353E+00 1.3673300353E+00 xangst311 1.6219810620E-02 1.6219810620E-02 1.6219810620E-02 1.3678706957E+00 1.3678706957E+00 1.3678706957E+00 xangst312 1.6219810620E-02 1.6219810620E-02 1.6219810620E-02 1.3678706957E+00 1.3678706957E+00 1.3678706957E+00 xangst321 1.6760470975E-02 1.6760470975E-02 1.6760470975E-02 1.3684113560E+00 1.3684113560E+00 1.3684113560E+00 xangst322 1.6760470975E-02 1.6760470975E-02 1.6760470975E-02 1.3684113560E+00 1.3684113560E+00 1.3684113560E+00 xangst331 1.7301131329E-02 1.7301131329E-02 1.7301131329E-02 1.3689520164E+00 1.3689520164E+00 1.3689520164E+00 xangst332 1.7301131329E-02 1.7301131329E-02 1.7301131329E-02 1.3689520164E+00 1.3689520164E+00 1.3689520164E+00 xangst341 1.7841791683E-02 1.7841791683E-02 1.7841791683E-02 1.3694926767E+00 1.3694926767E+00 1.3694926767E+00 xangst342 1.7841791683E-02 1.7841791683E-02 1.7841791683E-02 1.3694926767E+00 1.3694926767E+00 1.3694926767E+00 xangst351 1.8382452037E-02 1.8382452037E-02 1.8382452037E-02 1.3700333371E+00 1.3700333371E+00 1.3700333371E+00 xangst352 1.8382452037E-02 1.8382452037E-02 1.8382452037E-02 1.3700333371E+00 1.3700333371E+00 1.3700333371E+00 xangst361 1.8923112391E-02 1.8923112391E-02 1.8923112391E-02 1.3705739974E+00 1.3705739974E+00 1.3705739974E+00 xangst362 1.8923112391E-02 1.8923112391E-02 1.8923112391E-02 1.3705739974E+00 1.3705739974E+00 1.3705739974E+00 xangst371 1.9463772745E-02 1.9463772745E-02 1.9463772745E-02 1.3711146578E+00 1.3711146578E+00 1.3711146578E+00 xangst372 1.9463772745E-02 1.9463772745E-02 1.9463772745E-02 1.3711146578E+00 1.3711146578E+00 1.3711146578E+00 xangst381 2.0004433099E-02 2.0004433099E-02 2.0004433099E-02 1.3716553181E+00 1.3716553181E+00 1.3716553181E+00 xangst382 2.0004433099E-02 2.0004433099E-02 2.0004433099E-02 1.3716553181E+00 1.3716553181E+00 1.3716553181E+00 xangst391 2.0545093453E-02 2.0545093453E-02 2.0545093453E-02 1.3721959785E+00 1.3721959785E+00 1.3721959785E+00 xangst392 2.0545093453E-02 2.0545093453E-02 2.0545093453E-02 1.3721959785E+00 1.3721959785E+00 1.3721959785E+00 xangst401 2.1085753807E-02 2.1085753807E-02 2.1085753807E-02 1.3727366388E+00 1.3727366388E+00 1.3727366388E+00 xangst402 2.1085753807E-02 2.1085753807E-02 2.1085753807E-02 1.3727366388E+00 1.3727366388E+00 1.3727366388E+00 xangst411 2.1626414161E-02 2.1626414161E-02 2.1626414161E-02 1.3732772992E+00 1.3732772992E+00 1.3732772992E+00 xangst412 2.1626414161E-02 2.1626414161E-02 2.1626414161E-02 1.3732772992E+00 1.3732772992E+00 1.3732772992E+00 xangst421 2.2167074515E-02 2.2167074515E-02 2.2167074515E-02 1.3738179596E+00 1.3738179596E+00 1.3738179596E+00 xangst422 2.2167074515E-02 2.2167074515E-02 2.2167074515E-02 1.3738179596E+00 1.3738179596E+00 1.3738179596E+00 xangst431 2.2707734869E-02 2.2707734869E-02 2.2707734869E-02 1.3743586199E+00 1.3743586199E+00 1.3743586199E+00 xangst432 2.2707734869E-02 2.2707734869E-02 2.2707734869E-02 1.3743586199E+00 1.3743586199E+00 1.3743586199E+00 xangst441 2.3248395223E-02 2.3248395223E-02 2.3248395223E-02 1.3748992803E+00 1.3748992803E+00 1.3748992803E+00 xangst442 2.3248395223E-02 2.3248395223E-02 2.3248395223E-02 1.3748992803E+00 1.3748992803E+00 1.3748992803E+00 xangst451 2.3789055577E-02 2.3789055577E-02 2.3789055577E-02 1.3754399406E+00 1.3754399406E+00 1.3754399406E+00 xangst452 2.3789055577E-02 2.3789055577E-02 2.3789055577E-02 1.3754399406E+00 1.3754399406E+00 1.3754399406E+00 xangst461 2.4329715931E-02 2.4329715931E-02 2.4329715931E-02 1.3759806010E+00 1.3759806010E+00 1.3759806010E+00 xangst462 2.4329715931E-02 2.4329715931E-02 2.4329715931E-02 1.3759806010E+00 1.3759806010E+00 1.3759806010E+00 xangst471 2.4870376285E-02 2.4870376285E-02 2.4870376285E-02 1.3765212613E+00 1.3765212613E+00 1.3765212613E+00 xangst472 2.4870376285E-02 2.4870376285E-02 2.4870376285E-02 1.3765212613E+00 1.3765212613E+00 1.3765212613E+00 xangst481 2.5411036639E-02 2.5411036639E-02 2.5411036639E-02 1.3770619217E+00 1.3770619217E+00 1.3770619217E+00 xangst482 2.5411036639E-02 2.5411036639E-02 2.5411036639E-02 1.3770619217E+00 1.3770619217E+00 1.3770619217E+00 xangst491 2.5951696993E-02 2.5951696993E-02 2.5951696993E-02 1.3776025820E+00 1.3776025820E+00 1.3776025820E+00 xangst492 2.5951696993E-02 2.5951696993E-02 2.5951696993E-02 1.3776025820E+00 1.3776025820E+00 1.3776025820E+00 xangst501 2.6492357347E-02 2.6492357347E-02 2.6492357347E-02 1.3781432424E+00 1.3781432424E+00 1.3781432424E+00 xangst502 2.6492357347E-02 2.6492357347E-02 2.6492357347E-02 1.3781432424E+00 1.3781432424E+00 1.3781432424E+00 xangst511 2.7033017701E-02 2.7033017701E-02 2.7033017701E-02 1.3786839027E+00 1.3786839027E+00 1.3786839027E+00 xangst512 2.7033017701E-02 2.7033017701E-02 2.7033017701E-02 1.3786839027E+00 1.3786839027E+00 1.3786839027E+00 xangst521 2.7573678055E-02 2.7573678055E-02 2.7573678055E-02 1.3792245631E+00 1.3792245631E+00 1.3792245631E+00 xangst522 2.7573678055E-02 2.7573678055E-02 2.7573678055E-02 1.3792245631E+00 1.3792245631E+00 1.3792245631E+00 xangst531 2.8114338409E-02 2.8114338409E-02 2.8114338409E-02 1.3797652234E+00 1.3797652234E+00 1.3797652234E+00 xangst532 2.8114338409E-02 2.8114338409E-02 2.8114338409E-02 1.3797652234E+00 1.3797652234E+00 1.3797652234E+00 xangst541 2.8654998763E-02 2.8654998763E-02 2.8654998763E-02 1.3803058838E+00 1.3803058838E+00 1.3803058838E+00 xangst542 2.8654998763E-02 2.8654998763E-02 2.8654998763E-02 1.3803058838E+00 1.3803058838E+00 1.3803058838E+00 xangst551 2.9195659117E-02 2.9195659117E-02 2.9195659117E-02 1.3808465442E+00 1.3808465442E+00 1.3808465442E+00 xangst552 2.9195659117E-02 2.9195659117E-02 2.9195659117E-02 1.3808465442E+00 1.3808465442E+00 1.3808465442E+00 xangst561 2.9736319471E-02 2.9736319471E-02 2.9736319471E-02 1.3813872045E+00 1.3813872045E+00 1.3813872045E+00 xangst562 2.9736319471E-02 2.9736319471E-02 2.9736319471E-02 1.3813872045E+00 1.3813872045E+00 1.3813872045E+00 xangst571 3.0276979825E-02 3.0276979825E-02 3.0276979825E-02 1.3819278649E+00 1.3819278649E+00 1.3819278649E+00 xangst572 3.0276979825E-02 3.0276979825E-02 3.0276979825E-02 1.3819278649E+00 1.3819278649E+00 1.3819278649E+00 xangst581 3.0817640179E-02 3.0817640179E-02 3.0817640179E-02 1.3824685252E+00 1.3824685252E+00 1.3824685252E+00 xangst582 3.0817640179E-02 3.0817640179E-02 3.0817640179E-02 1.3824685252E+00 1.3824685252E+00 1.3824685252E+00 xangst591 3.1358300533E-02 3.1358300533E-02 3.1358300533E-02 1.3830091856E+00 1.3830091856E+00 1.3830091856E+00 xangst592 3.1358300533E-02 3.1358300533E-02 3.1358300533E-02 1.3830091856E+00 1.3830091856E+00 1.3830091856E+00 xangst601 3.1898960887E-02 3.1898960887E-02 3.1898960887E-02 1.3835498459E+00 1.3835498459E+00 1.3835498459E+00 xangst602 3.1898960887E-02 3.1898960887E-02 3.1898960887E-02 1.3835498459E+00 1.3835498459E+00 1.3835498459E+00 xangst611 3.2439621241E-02 3.2439621241E-02 3.2439621241E-02 1.3840905063E+00 1.3840905063E+00 1.3840905063E+00 xangst612 3.2439621241E-02 3.2439621241E-02 3.2439621241E-02 1.3840905063E+00 1.3840905063E+00 1.3840905063E+00 xangst621 3.2980281595E-02 3.2980281595E-02 3.2980281595E-02 1.3846311666E+00 1.3846311666E+00 1.3846311666E+00 xangst622 3.2980281595E-02 3.2980281595E-02 3.2980281595E-02 1.3846311666E+00 1.3846311666E+00 1.3846311666E+00 xangst631 3.3520941949E-02 3.3520941949E-02 3.3520941949E-02 1.3851718270E+00 1.3851718270E+00 1.3851718270E+00 xangst632 3.3520941949E-02 3.3520941949E-02 3.3520941949E-02 1.3851718270E+00 1.3851718270E+00 1.3851718270E+00 xangst641 3.4061602303E-02 3.4061602303E-02 3.4061602303E-02 1.3857124873E+00 1.3857124873E+00 1.3857124873E+00 xangst642 3.4061602303E-02 3.4061602303E-02 3.4061602303E-02 1.3857124873E+00 1.3857124873E+00 1.3857124873E+00 xangst651 3.4602262657E-02 3.4602262657E-02 3.4602262657E-02 1.3862531477E+00 1.3862531477E+00 1.3862531477E+00 xangst652 3.4602262657E-02 3.4602262657E-02 3.4602262657E-02 1.3862531477E+00 1.3862531477E+00 1.3862531477E+00 xangst661 3.5142923011E-02 3.5142923011E-02 3.5142923011E-02 1.3867938081E+00 1.3867938081E+00 1.3867938081E+00 xangst662 3.5142923011E-02 3.5142923011E-02 3.5142923011E-02 1.3867938081E+00 1.3867938081E+00 1.3867938081E+00 xangst671 3.5683583365E-02 3.5683583365E-02 3.5683583365E-02 1.3873344684E+00 1.3873344684E+00 1.3873344684E+00 xangst672 3.5683583365E-02 3.5683583365E-02 3.5683583365E-02 1.3873344684E+00 1.3873344684E+00 1.3873344684E+00 xangst681 3.6224243719E-02 3.6224243719E-02 3.6224243719E-02 1.3878751288E+00 1.3878751288E+00 1.3878751288E+00 xangst682 3.6224243719E-02 3.6224243719E-02 3.6224243719E-02 1.3878751288E+00 1.3878751288E+00 1.3878751288E+00 xangst691 3.6764904073E-02 3.6764904073E-02 3.6764904073E-02 1.3884157891E+00 1.3884157891E+00 1.3884157891E+00 xangst692 3.6764904073E-02 3.6764904073E-02 3.6764904073E-02 1.3884157891E+00 1.3884157891E+00 1.3884157891E+00 xangst701 3.7305564427E-02 3.7305564427E-02 3.7305564427E-02 1.3889564495E+00 1.3889564495E+00 1.3889564495E+00 xangst702 3.7305564427E-02 3.7305564427E-02 3.7305564427E-02 1.3889564495E+00 1.3889564495E+00 1.3889564495E+00 xangst711 3.7846224781E-02 3.7846224781E-02 3.7846224781E-02 1.3894971098E+00 1.3894971098E+00 1.3894971098E+00 xangst712 3.7846224781E-02 3.7846224781E-02 3.7846224781E-02 1.3894971098E+00 1.3894971098E+00 1.3894971098E+00 xangst721 3.8386885135E-02 3.8386885135E-02 3.8386885135E-02 1.3900377702E+00 1.3900377702E+00 1.3900377702E+00 xangst722 3.8386885135E-02 3.8386885135E-02 3.8386885135E-02 1.3900377702E+00 1.3900377702E+00 1.3900377702E+00 xangst731 3.8927545489E-02 3.8927545489E-02 3.8927545489E-02 1.3905784305E+00 1.3905784305E+00 1.3905784305E+00 xangst732 3.8927545489E-02 3.8927545489E-02 3.8927545489E-02 1.3905784305E+00 1.3905784305E+00 1.3905784305E+00 xangst741 3.9468205843E-02 3.9468205843E-02 3.9468205843E-02 1.3911190909E+00 1.3911190909E+00 1.3911190909E+00 xangst742 3.9468205843E-02 3.9468205843E-02 3.9468205843E-02 1.3911190909E+00 1.3911190909E+00 1.3911190909E+00 xangst751 4.0008866197E-02 4.0008866197E-02 4.0008866197E-02 1.3916597512E+00 1.3916597512E+00 1.3916597512E+00 xangst752 4.0008866197E-02 4.0008866197E-02 4.0008866197E-02 1.3916597512E+00 1.3916597512E+00 1.3916597512E+00 xangst761 4.0549526551E-02 4.0549526551E-02 4.0549526551E-02 1.3922004116E+00 1.3922004116E+00 1.3922004116E+00 xangst762 4.0549526551E-02 4.0549526551E-02 4.0549526551E-02 1.3922004116E+00 1.3922004116E+00 1.3922004116E+00 xangst771 4.1090186905E-02 4.1090186905E-02 4.1090186905E-02 1.3927410719E+00 1.3927410719E+00 1.3927410719E+00 xangst772 4.1090186905E-02 4.1090186905E-02 4.1090186905E-02 1.3927410719E+00 1.3927410719E+00 1.3927410719E+00 xangst781 4.1630847259E-02 4.1630847259E-02 4.1630847259E-02 1.3932817323E+00 1.3932817323E+00 1.3932817323E+00 xangst782 4.1630847259E-02 4.1630847259E-02 4.1630847259E-02 1.3932817323E+00 1.3932817323E+00 1.3932817323E+00 xangst791 4.2171507613E-02 4.2171507613E-02 4.2171507613E-02 1.3938223927E+00 1.3938223927E+00 1.3938223927E+00 xangst792 4.2171507613E-02 4.2171507613E-02 4.2171507613E-02 1.3938223927E+00 1.3938223927E+00 1.3938223927E+00 xangst801 4.2712167967E-02 4.2712167967E-02 4.2712167967E-02 1.3943630530E+00 1.3943630530E+00 1.3943630530E+00 xangst802 4.2712167967E-02 4.2712167967E-02 4.2712167967E-02 1.3943630530E+00 1.3943630530E+00 1.3943630530E+00 xangst811 4.3252828321E-02 4.3252828321E-02 4.3252828321E-02 1.3949037134E+00 1.3949037134E+00 1.3949037134E+00 xangst812 4.3252828321E-02 4.3252828321E-02 4.3252828321E-02 1.3949037134E+00 1.3949037134E+00 1.3949037134E+00 xangst821 4.3793488675E-02 4.3793488675E-02 4.3793488675E-02 1.3954443737E+00 1.3954443737E+00 1.3954443737E+00 xangst822 4.3793488675E-02 4.3793488675E-02 4.3793488675E-02 1.3954443737E+00 1.3954443737E+00 1.3954443737E+00 xangst831 4.4334149029E-02 4.4334149029E-02 4.4334149029E-02 1.3959850341E+00 1.3959850341E+00 1.3959850341E+00 xangst832 4.4334149029E-02 4.4334149029E-02 4.4334149029E-02 1.3959850341E+00 1.3959850341E+00 1.3959850341E+00 xangst841 4.4874809383E-02 4.4874809383E-02 4.4874809383E-02 1.3965256944E+00 1.3965256944E+00 1.3965256944E+00 xangst842 4.4874809383E-02 4.4874809383E-02 4.4874809383E-02 1.3965256944E+00 1.3965256944E+00 1.3965256944E+00 xangst851 4.5415469737E-02 4.5415469737E-02 4.5415469737E-02 1.3970663548E+00 1.3970663548E+00 1.3970663548E+00 xangst852 4.5415469737E-02 4.5415469737E-02 4.5415469737E-02 1.3970663548E+00 1.3970663548E+00 1.3970663548E+00 xangst861 4.5956130091E-02 4.5956130091E-02 4.5956130091E-02 1.3976070151E+00 1.3976070151E+00 1.3976070151E+00 xangst862 4.5956130091E-02 4.5956130091E-02 4.5956130091E-02 1.3976070151E+00 1.3976070151E+00 1.3976070151E+00 xangst871 4.6496790445E-02 4.6496790445E-02 4.6496790445E-02 1.3981476755E+00 1.3981476755E+00 1.3981476755E+00 xangst872 4.6496790445E-02 4.6496790445E-02 4.6496790445E-02 1.3981476755E+00 1.3981476755E+00 1.3981476755E+00 xangst881 4.7037450799E-02 4.7037450799E-02 4.7037450799E-02 1.3986883358E+00 1.3986883358E+00 1.3986883358E+00 xangst882 4.7037450799E-02 4.7037450799E-02 4.7037450799E-02 1.3986883358E+00 1.3986883358E+00 1.3986883358E+00 xangst891 4.7578111153E-02 4.7578111153E-02 4.7578111153E-02 1.3992289962E+00 1.3992289962E+00 1.3992289962E+00 xangst892 4.7578111153E-02 4.7578111153E-02 4.7578111153E-02 1.3992289962E+00 1.3992289962E+00 1.3992289962E+00 xangst901 4.8118771507E-02 4.8118771507E-02 4.8118771507E-02 1.3997696565E+00 1.3997696565E+00 1.3997696565E+00 xangst902 4.8118771507E-02 4.8118771507E-02 4.8118771507E-02 1.3997696565E+00 1.3997696565E+00 1.3997696565E+00 xangst911 4.8659431861E-02 4.8659431861E-02 4.8659431861E-02 1.4003103169E+00 1.4003103169E+00 1.4003103169E+00 xangst912 4.8659431861E-02 4.8659431861E-02 4.8659431861E-02 1.4003103169E+00 1.4003103169E+00 1.4003103169E+00 xangst921 4.9200092215E-02 4.9200092215E-02 4.9200092215E-02 1.4008509773E+00 1.4008509773E+00 1.4008509773E+00 xangst922 4.9200092215E-02 4.9200092215E-02 4.9200092215E-02 1.4008509773E+00 1.4008509773E+00 1.4008509773E+00 xangst931 4.9740752570E-02 4.9740752570E-02 4.9740752570E-02 1.4013916376E+00 1.4013916376E+00 1.4013916376E+00 xangst932 4.9740752570E-02 4.9740752570E-02 4.9740752570E-02 1.4013916376E+00 1.4013916376E+00 1.4013916376E+00 xangst941 5.0281412924E-02 5.0281412924E-02 5.0281412924E-02 1.4019322980E+00 1.4019322980E+00 1.4019322980E+00 xangst942 5.0281412924E-02 5.0281412924E-02 5.0281412924E-02 1.4019322980E+00 1.4019322980E+00 1.4019322980E+00 xangst951 5.0822073278E-02 5.0822073278E-02 5.0822073278E-02 1.4024729583E+00 1.4024729583E+00 1.4024729583E+00 xangst952 5.0822073278E-02 5.0822073278E-02 5.0822073278E-02 1.4024729583E+00 1.4024729583E+00 1.4024729583E+00 xangst961 5.1362733632E-02 5.1362733632E-02 5.1362733632E-02 1.4030136187E+00 1.4030136187E+00 1.4030136187E+00 xangst962 5.1362733632E-02 5.1362733632E-02 5.1362733632E-02 1.4030136187E+00 1.4030136187E+00 1.4030136187E+00 xangst971 5.1903393986E-02 5.1903393986E-02 5.1903393986E-02 1.4035542790E+00 1.4035542790E+00 1.4035542790E+00 xangst972 5.1903393986E-02 5.1903393986E-02 5.1903393986E-02 1.4035542790E+00 1.4035542790E+00 1.4035542790E+00 xangst981 5.2444054340E-02 5.2444054340E-02 5.2444054340E-02 1.4040949394E+00 1.4040949394E+00 1.4040949394E+00 xangst982 5.2444054340E-02 5.2444054340E-02 5.2444054340E-02 1.4040949394E+00 1.4040949394E+00 1.4040949394E+00 xangst991 5.2984714694E-02 5.2984714694E-02 5.2984714694E-02 1.4046355997E+00 1.4046355997E+00 1.4046355997E+00 xangst992 5.2984714694E-02 5.2984714694E-02 5.2984714694E-02 1.4046355997E+00 1.4046355997E+00 1.4046355997E+00 xangst1001 5.3525375048E-02 5.3525375048E-02 5.3525375048E-02 1.4051762601E+00 1.4051762601E+00 1.4051762601E+00 xangst1002 5.3525375048E-02 5.3525375048E-02 5.3525375048E-02 1.4051762601E+00 1.4051762601E+00 1.4051762601E+00 xangst1011 5.4066035402E-02 5.4066035402E-02 5.4066035402E-02 1.4057169204E+00 1.4057169204E+00 1.4057169204E+00 xangst1012 5.4066035402E-02 5.4066035402E-02 5.4066035402E-02 1.4057169204E+00 1.4057169204E+00 1.4057169204E+00 xangst1021 5.4606695756E-02 5.4606695756E-02 5.4606695756E-02 1.4062575808E+00 1.4062575808E+00 1.4062575808E+00 xangst1022 5.4606695756E-02 5.4606695756E-02 5.4606695756E-02 1.4062575808E+00 1.4062575808E+00 1.4062575808E+00 xcart11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5542500000E+00 2.5542500000E+00 2.5542500000E+00 xcart12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5542500000E+00 2.5542500000E+00 2.5542500000E+00 xcart21 1.0217000000E-03 1.0217000000E-03 1.0217000000E-03 2.5552717000E+00 2.5552717000E+00 2.5552717000E+00 xcart22 1.0217000000E-03 1.0217000000E-03 1.0217000000E-03 2.5552717000E+00 2.5552717000E+00 2.5552717000E+00 xcart31 2.0434000000E-03 2.0434000000E-03 2.0434000000E-03 2.5562934000E+00 2.5562934000E+00 2.5562934000E+00 xcart32 2.0434000000E-03 2.0434000000E-03 2.0434000000E-03 2.5562934000E+00 2.5562934000E+00 2.5562934000E+00 xcart41 3.0651000000E-03 3.0651000000E-03 3.0651000000E-03 2.5573151000E+00 2.5573151000E+00 2.5573151000E+00 xcart42 3.0651000000E-03 3.0651000000E-03 3.0651000000E-03 2.5573151000E+00 2.5573151000E+00 2.5573151000E+00 xcart51 4.0868000000E-03 4.0868000000E-03 4.0868000000E-03 2.5583368000E+00 2.5583368000E+00 2.5583368000E+00 xcart52 4.0868000000E-03 4.0868000000E-03 4.0868000000E-03 2.5583368000E+00 2.5583368000E+00 2.5583368000E+00 xcart61 5.1085000000E-03 5.1085000000E-03 5.1085000000E-03 2.5593585000E+00 2.5593585000E+00 2.5593585000E+00 xcart62 5.1085000000E-03 5.1085000000E-03 5.1085000000E-03 2.5593585000E+00 2.5593585000E+00 2.5593585000E+00 xcart71 6.1302000000E-03 6.1302000000E-03 6.1302000000E-03 2.5603802000E+00 2.5603802000E+00 2.5603802000E+00 xcart72 6.1302000000E-03 6.1302000000E-03 6.1302000000E-03 2.5603802000E+00 2.5603802000E+00 2.5603802000E+00 xcart81 7.1519000000E-03 7.1519000000E-03 7.1519000000E-03 2.5614019000E+00 2.5614019000E+00 2.5614019000E+00 xcart82 7.1519000000E-03 7.1519000000E-03 7.1519000000E-03 2.5614019000E+00 2.5614019000E+00 2.5614019000E+00 xcart91 8.1736000000E-03 8.1736000000E-03 8.1736000000E-03 2.5624236000E+00 2.5624236000E+00 2.5624236000E+00 xcart92 8.1736000000E-03 8.1736000000E-03 8.1736000000E-03 2.5624236000E+00 2.5624236000E+00 2.5624236000E+00 xcart101 9.1953000000E-03 9.1953000000E-03 9.1953000000E-03 2.5634453000E+00 2.5634453000E+00 2.5634453000E+00 xcart102 9.1953000000E-03 9.1953000000E-03 9.1953000000E-03 2.5634453000E+00 2.5634453000E+00 2.5634453000E+00 xcart111 1.0217000000E-02 1.0217000000E-02 1.0217000000E-02 2.5644670000E+00 2.5644670000E+00 2.5644670000E+00 xcart112 1.0217000000E-02 1.0217000000E-02 1.0217000000E-02 2.5644670000E+00 2.5644670000E+00 2.5644670000E+00 xcart121 1.1238700000E-02 1.1238700000E-02 1.1238700000E-02 2.5654887000E+00 2.5654887000E+00 2.5654887000E+00 xcart122 1.1238700000E-02 1.1238700000E-02 1.1238700000E-02 2.5654887000E+00 2.5654887000E+00 2.5654887000E+00 xcart131 1.2260400000E-02 1.2260400000E-02 1.2260400000E-02 2.5665104000E+00 2.5665104000E+00 2.5665104000E+00 xcart132 1.2260400000E-02 1.2260400000E-02 1.2260400000E-02 2.5665104000E+00 2.5665104000E+00 2.5665104000E+00 xcart141 1.3282100000E-02 1.3282100000E-02 1.3282100000E-02 2.5675321000E+00 2.5675321000E+00 2.5675321000E+00 xcart142 1.3282100000E-02 1.3282100000E-02 1.3282100000E-02 2.5675321000E+00 2.5675321000E+00 2.5675321000E+00 xcart151 1.4303800000E-02 1.4303800000E-02 1.4303800000E-02 2.5685538000E+00 2.5685538000E+00 2.5685538000E+00 xcart152 1.4303800000E-02 1.4303800000E-02 1.4303800000E-02 2.5685538000E+00 2.5685538000E+00 2.5685538000E+00 xcart161 1.5325500000E-02 1.5325500000E-02 1.5325500000E-02 2.5695755000E+00 2.5695755000E+00 2.5695755000E+00 xcart162 1.5325500000E-02 1.5325500000E-02 1.5325500000E-02 2.5695755000E+00 2.5695755000E+00 2.5695755000E+00 xcart171 1.6347200000E-02 1.6347200000E-02 1.6347200000E-02 2.5705972000E+00 2.5705972000E+00 2.5705972000E+00 xcart172 1.6347200000E-02 1.6347200000E-02 1.6347200000E-02 2.5705972000E+00 2.5705972000E+00 2.5705972000E+00 xcart181 1.7368900000E-02 1.7368900000E-02 1.7368900000E-02 2.5716189000E+00 2.5716189000E+00 2.5716189000E+00 xcart182 1.7368900000E-02 1.7368900000E-02 1.7368900000E-02 2.5716189000E+00 2.5716189000E+00 2.5716189000E+00 xcart191 1.8390600000E-02 1.8390600000E-02 1.8390600000E-02 2.5726406000E+00 2.5726406000E+00 2.5726406000E+00 xcart192 1.8390600000E-02 1.8390600000E-02 1.8390600000E-02 2.5726406000E+00 2.5726406000E+00 2.5726406000E+00 xcart201 1.9412300000E-02 1.9412300000E-02 1.9412300000E-02 2.5736623000E+00 2.5736623000E+00 2.5736623000E+00 xcart202 1.9412300000E-02 1.9412300000E-02 1.9412300000E-02 2.5736623000E+00 2.5736623000E+00 2.5736623000E+00 xcart211 2.0434000000E-02 2.0434000000E-02 2.0434000000E-02 2.5746840000E+00 2.5746840000E+00 2.5746840000E+00 xcart212 2.0434000000E-02 2.0434000000E-02 2.0434000000E-02 2.5746840000E+00 2.5746840000E+00 2.5746840000E+00 xcart221 2.1455700000E-02 2.1455700000E-02 2.1455700000E-02 2.5757057000E+00 2.5757057000E+00 2.5757057000E+00 xcart222 2.1455700000E-02 2.1455700000E-02 2.1455700000E-02 2.5757057000E+00 2.5757057000E+00 2.5757057000E+00 xcart231 2.2477400000E-02 2.2477400000E-02 2.2477400000E-02 2.5767274000E+00 2.5767274000E+00 2.5767274000E+00 xcart232 2.2477400000E-02 2.2477400000E-02 2.2477400000E-02 2.5767274000E+00 2.5767274000E+00 2.5767274000E+00 xcart241 2.3499100000E-02 2.3499100000E-02 2.3499100000E-02 2.5777491000E+00 2.5777491000E+00 2.5777491000E+00 xcart242 2.3499100000E-02 2.3499100000E-02 2.3499100000E-02 2.5777491000E+00 2.5777491000E+00 2.5777491000E+00 xcart251 2.4520800000E-02 2.4520800000E-02 2.4520800000E-02 2.5787708000E+00 2.5787708000E+00 2.5787708000E+00 xcart252 2.4520800000E-02 2.4520800000E-02 2.4520800000E-02 2.5787708000E+00 2.5787708000E+00 2.5787708000E+00 xcart261 2.5542500000E-02 2.5542500000E-02 2.5542500000E-02 2.5797925000E+00 2.5797925000E+00 2.5797925000E+00 xcart262 2.5542500000E-02 2.5542500000E-02 2.5542500000E-02 2.5797925000E+00 2.5797925000E+00 2.5797925000E+00 xcart271 2.6564200000E-02 2.6564200000E-02 2.6564200000E-02 2.5808142000E+00 2.5808142000E+00 2.5808142000E+00 xcart272 2.6564200000E-02 2.6564200000E-02 2.6564200000E-02 2.5808142000E+00 2.5808142000E+00 2.5808142000E+00 xcart281 2.7585900000E-02 2.7585900000E-02 2.7585900000E-02 2.5818359000E+00 2.5818359000E+00 2.5818359000E+00 xcart282 2.7585900000E-02 2.7585900000E-02 2.7585900000E-02 2.5818359000E+00 2.5818359000E+00 2.5818359000E+00 xcart291 2.8607600000E-02 2.8607600000E-02 2.8607600000E-02 2.5828576000E+00 2.5828576000E+00 2.5828576000E+00 xcart292 2.8607600000E-02 2.8607600000E-02 2.8607600000E-02 2.5828576000E+00 2.5828576000E+00 2.5828576000E+00 xcart301 2.9629300000E-02 2.9629300000E-02 2.9629300000E-02 2.5838793000E+00 2.5838793000E+00 2.5838793000E+00 xcart302 2.9629300000E-02 2.9629300000E-02 2.9629300000E-02 2.5838793000E+00 2.5838793000E+00 2.5838793000E+00 xcart311 3.0651000000E-02 3.0651000000E-02 3.0651000000E-02 2.5849010000E+00 2.5849010000E+00 2.5849010000E+00 xcart312 3.0651000000E-02 3.0651000000E-02 3.0651000000E-02 2.5849010000E+00 2.5849010000E+00 2.5849010000E+00 xcart321 3.1672700000E-02 3.1672700000E-02 3.1672700000E-02 2.5859227000E+00 2.5859227000E+00 2.5859227000E+00 xcart322 3.1672700000E-02 3.1672700000E-02 3.1672700000E-02 2.5859227000E+00 2.5859227000E+00 2.5859227000E+00 xcart331 3.2694400000E-02 3.2694400000E-02 3.2694400000E-02 2.5869444000E+00 2.5869444000E+00 2.5869444000E+00 xcart332 3.2694400000E-02 3.2694400000E-02 3.2694400000E-02 2.5869444000E+00 2.5869444000E+00 2.5869444000E+00 xcart341 3.3716100000E-02 3.3716100000E-02 3.3716100000E-02 2.5879661000E+00 2.5879661000E+00 2.5879661000E+00 xcart342 3.3716100000E-02 3.3716100000E-02 3.3716100000E-02 2.5879661000E+00 2.5879661000E+00 2.5879661000E+00 xcart351 3.4737800000E-02 3.4737800000E-02 3.4737800000E-02 2.5889878000E+00 2.5889878000E+00 2.5889878000E+00 xcart352 3.4737800000E-02 3.4737800000E-02 3.4737800000E-02 2.5889878000E+00 2.5889878000E+00 2.5889878000E+00 xcart361 3.5759500000E-02 3.5759500000E-02 3.5759500000E-02 2.5900095000E+00 2.5900095000E+00 2.5900095000E+00 xcart362 3.5759500000E-02 3.5759500000E-02 3.5759500000E-02 2.5900095000E+00 2.5900095000E+00 2.5900095000E+00 xcart371 3.6781200000E-02 3.6781200000E-02 3.6781200000E-02 2.5910312000E+00 2.5910312000E+00 2.5910312000E+00 xcart372 3.6781200000E-02 3.6781200000E-02 3.6781200000E-02 2.5910312000E+00 2.5910312000E+00 2.5910312000E+00 xcart381 3.7802900000E-02 3.7802900000E-02 3.7802900000E-02 2.5920529000E+00 2.5920529000E+00 2.5920529000E+00 xcart382 3.7802900000E-02 3.7802900000E-02 3.7802900000E-02 2.5920529000E+00 2.5920529000E+00 2.5920529000E+00 xcart391 3.8824600000E-02 3.8824600000E-02 3.8824600000E-02 2.5930746000E+00 2.5930746000E+00 2.5930746000E+00 xcart392 3.8824600000E-02 3.8824600000E-02 3.8824600000E-02 2.5930746000E+00 2.5930746000E+00 2.5930746000E+00 xcart401 3.9846300000E-02 3.9846300000E-02 3.9846300000E-02 2.5940963000E+00 2.5940963000E+00 2.5940963000E+00 xcart402 3.9846300000E-02 3.9846300000E-02 3.9846300000E-02 2.5940963000E+00 2.5940963000E+00 2.5940963000E+00 xcart411 4.0868000000E-02 4.0868000000E-02 4.0868000000E-02 2.5951180000E+00 2.5951180000E+00 2.5951180000E+00 xcart412 4.0868000000E-02 4.0868000000E-02 4.0868000000E-02 2.5951180000E+00 2.5951180000E+00 2.5951180000E+00 xcart421 4.1889700000E-02 4.1889700000E-02 4.1889700000E-02 2.5961397000E+00 2.5961397000E+00 2.5961397000E+00 xcart422 4.1889700000E-02 4.1889700000E-02 4.1889700000E-02 2.5961397000E+00 2.5961397000E+00 2.5961397000E+00 xcart431 4.2911400000E-02 4.2911400000E-02 4.2911400000E-02 2.5971614000E+00 2.5971614000E+00 2.5971614000E+00 xcart432 4.2911400000E-02 4.2911400000E-02 4.2911400000E-02 2.5971614000E+00 2.5971614000E+00 2.5971614000E+00 xcart441 4.3933100000E-02 4.3933100000E-02 4.3933100000E-02 2.5981831000E+00 2.5981831000E+00 2.5981831000E+00 xcart442 4.3933100000E-02 4.3933100000E-02 4.3933100000E-02 2.5981831000E+00 2.5981831000E+00 2.5981831000E+00 xcart451 4.4954800000E-02 4.4954800000E-02 4.4954800000E-02 2.5992048000E+00 2.5992048000E+00 2.5992048000E+00 xcart452 4.4954800000E-02 4.4954800000E-02 4.4954800000E-02 2.5992048000E+00 2.5992048000E+00 2.5992048000E+00 xcart461 4.5976500000E-02 4.5976500000E-02 4.5976500000E-02 2.6002265000E+00 2.6002265000E+00 2.6002265000E+00 xcart462 4.5976500000E-02 4.5976500000E-02 4.5976500000E-02 2.6002265000E+00 2.6002265000E+00 2.6002265000E+00 xcart471 4.6998200000E-02 4.6998200000E-02 4.6998200000E-02 2.6012482000E+00 2.6012482000E+00 2.6012482000E+00 xcart472 4.6998200000E-02 4.6998200000E-02 4.6998200000E-02 2.6012482000E+00 2.6012482000E+00 2.6012482000E+00 xcart481 4.8019900000E-02 4.8019900000E-02 4.8019900000E-02 2.6022699000E+00 2.6022699000E+00 2.6022699000E+00 xcart482 4.8019900000E-02 4.8019900000E-02 4.8019900000E-02 2.6022699000E+00 2.6022699000E+00 2.6022699000E+00 xcart491 4.9041600000E-02 4.9041600000E-02 4.9041600000E-02 2.6032916000E+00 2.6032916000E+00 2.6032916000E+00 xcart492 4.9041600000E-02 4.9041600000E-02 4.9041600000E-02 2.6032916000E+00 2.6032916000E+00 2.6032916000E+00 xcart501 5.0063300000E-02 5.0063300000E-02 5.0063300000E-02 2.6043133000E+00 2.6043133000E+00 2.6043133000E+00 xcart502 5.0063300000E-02 5.0063300000E-02 5.0063300000E-02 2.6043133000E+00 2.6043133000E+00 2.6043133000E+00 xcart511 5.1085000000E-02 5.1085000000E-02 5.1085000000E-02 2.6053350000E+00 2.6053350000E+00 2.6053350000E+00 xcart512 5.1085000000E-02 5.1085000000E-02 5.1085000000E-02 2.6053350000E+00 2.6053350000E+00 2.6053350000E+00 xcart521 5.2106700000E-02 5.2106700000E-02 5.2106700000E-02 2.6063567000E+00 2.6063567000E+00 2.6063567000E+00 xcart522 5.2106700000E-02 5.2106700000E-02 5.2106700000E-02 2.6063567000E+00 2.6063567000E+00 2.6063567000E+00 xcart531 5.3128400000E-02 5.3128400000E-02 5.3128400000E-02 2.6073784000E+00 2.6073784000E+00 2.6073784000E+00 xcart532 5.3128400000E-02 5.3128400000E-02 5.3128400000E-02 2.6073784000E+00 2.6073784000E+00 2.6073784000E+00 xcart541 5.4150100000E-02 5.4150100000E-02 5.4150100000E-02 2.6084001000E+00 2.6084001000E+00 2.6084001000E+00 xcart542 5.4150100000E-02 5.4150100000E-02 5.4150100000E-02 2.6084001000E+00 2.6084001000E+00 2.6084001000E+00 xcart551 5.5171800000E-02 5.5171800000E-02 5.5171800000E-02 2.6094218000E+00 2.6094218000E+00 2.6094218000E+00 xcart552 5.5171800000E-02 5.5171800000E-02 5.5171800000E-02 2.6094218000E+00 2.6094218000E+00 2.6094218000E+00 xcart561 5.6193500000E-02 5.6193500000E-02 5.6193500000E-02 2.6104435000E+00 2.6104435000E+00 2.6104435000E+00 xcart562 5.6193500000E-02 5.6193500000E-02 5.6193500000E-02 2.6104435000E+00 2.6104435000E+00 2.6104435000E+00 xcart571 5.7215200000E-02 5.7215200000E-02 5.7215200000E-02 2.6114652000E+00 2.6114652000E+00 2.6114652000E+00 xcart572 5.7215200000E-02 5.7215200000E-02 5.7215200000E-02 2.6114652000E+00 2.6114652000E+00 2.6114652000E+00 xcart581 5.8236900000E-02 5.8236900000E-02 5.8236900000E-02 2.6124869000E+00 2.6124869000E+00 2.6124869000E+00 xcart582 5.8236900000E-02 5.8236900000E-02 5.8236900000E-02 2.6124869000E+00 2.6124869000E+00 2.6124869000E+00 xcart591 5.9258600000E-02 5.9258600000E-02 5.9258600000E-02 2.6135086000E+00 2.6135086000E+00 2.6135086000E+00 xcart592 5.9258600000E-02 5.9258600000E-02 5.9258600000E-02 2.6135086000E+00 2.6135086000E+00 2.6135086000E+00 xcart601 6.0280300000E-02 6.0280300000E-02 6.0280300000E-02 2.6145303000E+00 2.6145303000E+00 2.6145303000E+00 xcart602 6.0280300000E-02 6.0280300000E-02 6.0280300000E-02 2.6145303000E+00 2.6145303000E+00 2.6145303000E+00 xcart611 6.1302000000E-02 6.1302000000E-02 6.1302000000E-02 2.6155520000E+00 2.6155520000E+00 2.6155520000E+00 xcart612 6.1302000000E-02 6.1302000000E-02 6.1302000000E-02 2.6155520000E+00 2.6155520000E+00 2.6155520000E+00 xcart621 6.2323700000E-02 6.2323700000E-02 6.2323700000E-02 2.6165737000E+00 2.6165737000E+00 2.6165737000E+00 xcart622 6.2323700000E-02 6.2323700000E-02 6.2323700000E-02 2.6165737000E+00 2.6165737000E+00 2.6165737000E+00 xcart631 6.3345400000E-02 6.3345400000E-02 6.3345400000E-02 2.6175954000E+00 2.6175954000E+00 2.6175954000E+00 xcart632 6.3345400000E-02 6.3345400000E-02 6.3345400000E-02 2.6175954000E+00 2.6175954000E+00 2.6175954000E+00 xcart641 6.4367100000E-02 6.4367100000E-02 6.4367100000E-02 2.6186171000E+00 2.6186171000E+00 2.6186171000E+00 xcart642 6.4367100000E-02 6.4367100000E-02 6.4367100000E-02 2.6186171000E+00 2.6186171000E+00 2.6186171000E+00 xcart651 6.5388800000E-02 6.5388800000E-02 6.5388800000E-02 2.6196388000E+00 2.6196388000E+00 2.6196388000E+00 xcart652 6.5388800000E-02 6.5388800000E-02 6.5388800000E-02 2.6196388000E+00 2.6196388000E+00 2.6196388000E+00 xcart661 6.6410500000E-02 6.6410500000E-02 6.6410500000E-02 2.6206605000E+00 2.6206605000E+00 2.6206605000E+00 xcart662 6.6410500000E-02 6.6410500000E-02 6.6410500000E-02 2.6206605000E+00 2.6206605000E+00 2.6206605000E+00 xcart671 6.7432200000E-02 6.7432200000E-02 6.7432200000E-02 2.6216822000E+00 2.6216822000E+00 2.6216822000E+00 xcart672 6.7432200000E-02 6.7432200000E-02 6.7432200000E-02 2.6216822000E+00 2.6216822000E+00 2.6216822000E+00 xcart681 6.8453900000E-02 6.8453900000E-02 6.8453900000E-02 2.6227039000E+00 2.6227039000E+00 2.6227039000E+00 xcart682 6.8453900000E-02 6.8453900000E-02 6.8453900000E-02 2.6227039000E+00 2.6227039000E+00 2.6227039000E+00 xcart691 6.9475600000E-02 6.9475600000E-02 6.9475600000E-02 2.6237256000E+00 2.6237256000E+00 2.6237256000E+00 xcart692 6.9475600000E-02 6.9475600000E-02 6.9475600000E-02 2.6237256000E+00 2.6237256000E+00 2.6237256000E+00 xcart701 7.0497300000E-02 7.0497300000E-02 7.0497300000E-02 2.6247473000E+00 2.6247473000E+00 2.6247473000E+00 xcart702 7.0497300000E-02 7.0497300000E-02 7.0497300000E-02 2.6247473000E+00 2.6247473000E+00 2.6247473000E+00 xcart711 7.1519000000E-02 7.1519000000E-02 7.1519000000E-02 2.6257690000E+00 2.6257690000E+00 2.6257690000E+00 xcart712 7.1519000000E-02 7.1519000000E-02 7.1519000000E-02 2.6257690000E+00 2.6257690000E+00 2.6257690000E+00 xcart721 7.2540700000E-02 7.2540700000E-02 7.2540700000E-02 2.6267907000E+00 2.6267907000E+00 2.6267907000E+00 xcart722 7.2540700000E-02 7.2540700000E-02 7.2540700000E-02 2.6267907000E+00 2.6267907000E+00 2.6267907000E+00 xcart731 7.3562400000E-02 7.3562400000E-02 7.3562400000E-02 2.6278124000E+00 2.6278124000E+00 2.6278124000E+00 xcart732 7.3562400000E-02 7.3562400000E-02 7.3562400000E-02 2.6278124000E+00 2.6278124000E+00 2.6278124000E+00 xcart741 7.4584100000E-02 7.4584100000E-02 7.4584100000E-02 2.6288341000E+00 2.6288341000E+00 2.6288341000E+00 xcart742 7.4584100000E-02 7.4584100000E-02 7.4584100000E-02 2.6288341000E+00 2.6288341000E+00 2.6288341000E+00 xcart751 7.5605800000E-02 7.5605800000E-02 7.5605800000E-02 2.6298558000E+00 2.6298558000E+00 2.6298558000E+00 xcart752 7.5605800000E-02 7.5605800000E-02 7.5605800000E-02 2.6298558000E+00 2.6298558000E+00 2.6298558000E+00 xcart761 7.6627500000E-02 7.6627500000E-02 7.6627500000E-02 2.6308775000E+00 2.6308775000E+00 2.6308775000E+00 xcart762 7.6627500000E-02 7.6627500000E-02 7.6627500000E-02 2.6308775000E+00 2.6308775000E+00 2.6308775000E+00 xcart771 7.7649200000E-02 7.7649200000E-02 7.7649200000E-02 2.6318992000E+00 2.6318992000E+00 2.6318992000E+00 xcart772 7.7649200000E-02 7.7649200000E-02 7.7649200000E-02 2.6318992000E+00 2.6318992000E+00 2.6318992000E+00 xcart781 7.8670900000E-02 7.8670900000E-02 7.8670900000E-02 2.6329209000E+00 2.6329209000E+00 2.6329209000E+00 xcart782 7.8670900000E-02 7.8670900000E-02 7.8670900000E-02 2.6329209000E+00 2.6329209000E+00 2.6329209000E+00 xcart791 7.9692600000E-02 7.9692600000E-02 7.9692600000E-02 2.6339426000E+00 2.6339426000E+00 2.6339426000E+00 xcart792 7.9692600000E-02 7.9692600000E-02 7.9692600000E-02 2.6339426000E+00 2.6339426000E+00 2.6339426000E+00 xcart801 8.0714300000E-02 8.0714300000E-02 8.0714300000E-02 2.6349643000E+00 2.6349643000E+00 2.6349643000E+00 xcart802 8.0714300000E-02 8.0714300000E-02 8.0714300000E-02 2.6349643000E+00 2.6349643000E+00 2.6349643000E+00 xcart811 8.1736000000E-02 8.1736000000E-02 8.1736000000E-02 2.6359860000E+00 2.6359860000E+00 2.6359860000E+00 xcart812 8.1736000000E-02 8.1736000000E-02 8.1736000000E-02 2.6359860000E+00 2.6359860000E+00 2.6359860000E+00 xcart821 8.2757700000E-02 8.2757700000E-02 8.2757700000E-02 2.6370077000E+00 2.6370077000E+00 2.6370077000E+00 xcart822 8.2757700000E-02 8.2757700000E-02 8.2757700000E-02 2.6370077000E+00 2.6370077000E+00 2.6370077000E+00 xcart831 8.3779400000E-02 8.3779400000E-02 8.3779400000E-02 2.6380294000E+00 2.6380294000E+00 2.6380294000E+00 xcart832 8.3779400000E-02 8.3779400000E-02 8.3779400000E-02 2.6380294000E+00 2.6380294000E+00 2.6380294000E+00 xcart841 8.4801100000E-02 8.4801100000E-02 8.4801100000E-02 2.6390511000E+00 2.6390511000E+00 2.6390511000E+00 xcart842 8.4801100000E-02 8.4801100000E-02 8.4801100000E-02 2.6390511000E+00 2.6390511000E+00 2.6390511000E+00 xcart851 8.5822800000E-02 8.5822800000E-02 8.5822800000E-02 2.6400728000E+00 2.6400728000E+00 2.6400728000E+00 xcart852 8.5822800000E-02 8.5822800000E-02 8.5822800000E-02 2.6400728000E+00 2.6400728000E+00 2.6400728000E+00 xcart861 8.6844500000E-02 8.6844500000E-02 8.6844500000E-02 2.6410945000E+00 2.6410945000E+00 2.6410945000E+00 xcart862 8.6844500000E-02 8.6844500000E-02 8.6844500000E-02 2.6410945000E+00 2.6410945000E+00 2.6410945000E+00 xcart871 8.7866200000E-02 8.7866200000E-02 8.7866200000E-02 2.6421162000E+00 2.6421162000E+00 2.6421162000E+00 xcart872 8.7866200000E-02 8.7866200000E-02 8.7866200000E-02 2.6421162000E+00 2.6421162000E+00 2.6421162000E+00 xcart881 8.8887900000E-02 8.8887900000E-02 8.8887900000E-02 2.6431379000E+00 2.6431379000E+00 2.6431379000E+00 xcart882 8.8887900000E-02 8.8887900000E-02 8.8887900000E-02 2.6431379000E+00 2.6431379000E+00 2.6431379000E+00 xcart891 8.9909600000E-02 8.9909600000E-02 8.9909600000E-02 2.6441596000E+00 2.6441596000E+00 2.6441596000E+00 xcart892 8.9909600000E-02 8.9909600000E-02 8.9909600000E-02 2.6441596000E+00 2.6441596000E+00 2.6441596000E+00 xcart901 9.0931300000E-02 9.0931300000E-02 9.0931300000E-02 2.6451813000E+00 2.6451813000E+00 2.6451813000E+00 xcart902 9.0931300000E-02 9.0931300000E-02 9.0931300000E-02 2.6451813000E+00 2.6451813000E+00 2.6451813000E+00 xcart911 9.1953000000E-02 9.1953000000E-02 9.1953000000E-02 2.6462030000E+00 2.6462030000E+00 2.6462030000E+00 xcart912 9.1953000000E-02 9.1953000000E-02 9.1953000000E-02 2.6462030000E+00 2.6462030000E+00 2.6462030000E+00 xcart921 9.2974700000E-02 9.2974700000E-02 9.2974700000E-02 2.6472247000E+00 2.6472247000E+00 2.6472247000E+00 xcart922 9.2974700000E-02 9.2974700000E-02 9.2974700000E-02 2.6472247000E+00 2.6472247000E+00 2.6472247000E+00 xcart931 9.3996400000E-02 9.3996400000E-02 9.3996400000E-02 2.6482464000E+00 2.6482464000E+00 2.6482464000E+00 xcart932 9.3996400000E-02 9.3996400000E-02 9.3996400000E-02 2.6482464000E+00 2.6482464000E+00 2.6482464000E+00 xcart941 9.5018100000E-02 9.5018100000E-02 9.5018100000E-02 2.6492681000E+00 2.6492681000E+00 2.6492681000E+00 xcart942 9.5018100000E-02 9.5018100000E-02 9.5018100000E-02 2.6492681000E+00 2.6492681000E+00 2.6492681000E+00 xcart951 9.6039800000E-02 9.6039800000E-02 9.6039800000E-02 2.6502898000E+00 2.6502898000E+00 2.6502898000E+00 xcart952 9.6039800000E-02 9.6039800000E-02 9.6039800000E-02 2.6502898000E+00 2.6502898000E+00 2.6502898000E+00 xcart961 9.7061500000E-02 9.7061500000E-02 9.7061500000E-02 2.6513115000E+00 2.6513115000E+00 2.6513115000E+00 xcart962 9.7061500000E-02 9.7061500000E-02 9.7061500000E-02 2.6513115000E+00 2.6513115000E+00 2.6513115000E+00 xcart971 9.8083200000E-02 9.8083200000E-02 9.8083200000E-02 2.6523332000E+00 2.6523332000E+00 2.6523332000E+00 xcart972 9.8083200000E-02 9.8083200000E-02 9.8083200000E-02 2.6523332000E+00 2.6523332000E+00 2.6523332000E+00 xcart981 9.9104900000E-02 9.9104900000E-02 9.9104900000E-02 2.6533549000E+00 2.6533549000E+00 2.6533549000E+00 xcart982 9.9104900000E-02 9.9104900000E-02 9.9104900000E-02 2.6533549000E+00 2.6533549000E+00 2.6533549000E+00 xcart991 1.0012660000E-01 1.0012660000E-01 1.0012660000E-01 2.6543766000E+00 2.6543766000E+00 2.6543766000E+00 xcart992 1.0012660000E-01 1.0012660000E-01 1.0012660000E-01 2.6543766000E+00 2.6543766000E+00 2.6543766000E+00 xcart1001 1.0114830000E-01 1.0114830000E-01 1.0114830000E-01 2.6553983000E+00 2.6553983000E+00 2.6553983000E+00 xcart1002 1.0114830000E-01 1.0114830000E-01 1.0114830000E-01 2.6553983000E+00 2.6553983000E+00 2.6553983000E+00 xcart1011 1.0217000000E-01 1.0217000000E-01 1.0217000000E-01 2.6564200000E+00 2.6564200000E+00 2.6564200000E+00 xcart1012 1.0217000000E-01 1.0217000000E-01 1.0217000000E-01 2.6564200000E+00 2.6564200000E+00 2.6564200000E+00 xcart1021 1.0319170000E-01 1.0319170000E-01 1.0319170000E-01 2.6574417000E+00 2.6574417000E+00 2.6574417000E+00 xcart1022 1.0319170000E-01 1.0319170000E-01 1.0319170000E-01 2.6574417000E+00 2.6574417000E+00 2.6574417000E+00 xred11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 xred12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 xred21 1.0000000000E-04 1.0000000000E-04 1.0000000000E-04 2.5010000000E-01 2.5010000000E-01 2.5010000000E-01 xred22 1.0000000000E-04 1.0000000000E-04 1.0000000000E-04 2.5010000000E-01 2.5010000000E-01 2.5010000000E-01 xred31 2.0000000000E-04 2.0000000000E-04 2.0000000000E-04 2.5020000000E-01 2.5020000000E-01 2.5020000000E-01 xred32 2.0000000000E-04 2.0000000000E-04 2.0000000000E-04 2.5020000000E-01 2.5020000000E-01 2.5020000000E-01 xred41 3.0000000000E-04 3.0000000000E-04 3.0000000000E-04 2.5030000000E-01 2.5030000000E-01 2.5030000000E-01 xred42 3.0000000000E-04 3.0000000000E-04 3.0000000000E-04 2.5030000000E-01 2.5030000000E-01 2.5030000000E-01 xred51 4.0000000000E-04 4.0000000000E-04 4.0000000000E-04 2.5040000000E-01 2.5040000000E-01 2.5040000000E-01 xred52 4.0000000000E-04 4.0000000000E-04 4.0000000000E-04 2.5040000000E-01 2.5040000000E-01 2.5040000000E-01 xred61 5.0000000000E-04 5.0000000000E-04 5.0000000000E-04 2.5050000000E-01 2.5050000000E-01 2.5050000000E-01 xred62 5.0000000000E-04 5.0000000000E-04 5.0000000000E-04 2.5050000000E-01 2.5050000000E-01 2.5050000000E-01 xred71 6.0000000000E-04 6.0000000000E-04 6.0000000000E-04 2.5060000000E-01 2.5060000000E-01 2.5060000000E-01 xred72 6.0000000000E-04 6.0000000000E-04 6.0000000000E-04 2.5060000000E-01 2.5060000000E-01 2.5060000000E-01 xred81 7.0000000000E-04 7.0000000000E-04 7.0000000000E-04 2.5070000000E-01 2.5070000000E-01 2.5070000000E-01 xred82 7.0000000000E-04 7.0000000000E-04 7.0000000000E-04 2.5070000000E-01 2.5070000000E-01 2.5070000000E-01 xred91 8.0000000000E-04 8.0000000000E-04 8.0000000000E-04 2.5080000000E-01 2.5080000000E-01 2.5080000000E-01 xred92 8.0000000000E-04 8.0000000000E-04 8.0000000000E-04 2.5080000000E-01 2.5080000000E-01 2.5080000000E-01 xred101 9.0000000000E-04 9.0000000000E-04 9.0000000000E-04 2.5090000000E-01 2.5090000000E-01 2.5090000000E-01 xred102 9.0000000000E-04 9.0000000000E-04 9.0000000000E-04 2.5090000000E-01 2.5090000000E-01 2.5090000000E-01 xred111 1.0000000000E-03 1.0000000000E-03 1.0000000000E-03 2.5100000000E-01 2.5100000000E-01 2.5100000000E-01 xred112 1.0000000000E-03 1.0000000000E-03 1.0000000000E-03 2.5100000000E-01 2.5100000000E-01 2.5100000000E-01 xred121 1.1000000000E-03 1.1000000000E-03 1.1000000000E-03 2.5110000000E-01 2.5110000000E-01 2.5110000000E-01 xred122 1.1000000000E-03 1.1000000000E-03 1.1000000000E-03 2.5110000000E-01 2.5110000000E-01 2.5110000000E-01 xred131 1.2000000000E-03 1.2000000000E-03 1.2000000000E-03 2.5120000000E-01 2.5120000000E-01 2.5120000000E-01 xred132 1.2000000000E-03 1.2000000000E-03 1.2000000000E-03 2.5120000000E-01 2.5120000000E-01 2.5120000000E-01 xred141 1.3000000000E-03 1.3000000000E-03 1.3000000000E-03 2.5130000000E-01 2.5130000000E-01 2.5130000000E-01 xred142 1.3000000000E-03 1.3000000000E-03 1.3000000000E-03 2.5130000000E-01 2.5130000000E-01 2.5130000000E-01 xred151 1.4000000000E-03 1.4000000000E-03 1.4000000000E-03 2.5140000000E-01 2.5140000000E-01 2.5140000000E-01 xred152 1.4000000000E-03 1.4000000000E-03 1.4000000000E-03 2.5140000000E-01 2.5140000000E-01 2.5140000000E-01 xred161 1.5000000000E-03 1.5000000000E-03 1.5000000000E-03 2.5150000000E-01 2.5150000000E-01 2.5150000000E-01 xred162 1.5000000000E-03 1.5000000000E-03 1.5000000000E-03 2.5150000000E-01 2.5150000000E-01 2.5150000000E-01 xred171 1.6000000000E-03 1.6000000000E-03 1.6000000000E-03 2.5160000000E-01 2.5160000000E-01 2.5160000000E-01 xred172 1.6000000000E-03 1.6000000000E-03 1.6000000000E-03 2.5160000000E-01 2.5160000000E-01 2.5160000000E-01 xred181 1.7000000000E-03 1.7000000000E-03 1.7000000000E-03 2.5170000000E-01 2.5170000000E-01 2.5170000000E-01 xred182 1.7000000000E-03 1.7000000000E-03 1.7000000000E-03 2.5170000000E-01 2.5170000000E-01 2.5170000000E-01 xred191 1.8000000000E-03 1.8000000000E-03 1.8000000000E-03 2.5180000000E-01 2.5180000000E-01 2.5180000000E-01 xred192 1.8000000000E-03 1.8000000000E-03 1.8000000000E-03 2.5180000000E-01 2.5180000000E-01 2.5180000000E-01 xred201 1.9000000000E-03 1.9000000000E-03 1.9000000000E-03 2.5190000000E-01 2.5190000000E-01 2.5190000000E-01 xred202 1.9000000000E-03 1.9000000000E-03 1.9000000000E-03 2.5190000000E-01 2.5190000000E-01 2.5190000000E-01 xred211 2.0000000000E-03 2.0000000000E-03 2.0000000000E-03 2.5200000000E-01 2.5200000000E-01 2.5200000000E-01 xred212 2.0000000000E-03 2.0000000000E-03 2.0000000000E-03 2.5200000000E-01 2.5200000000E-01 2.5200000000E-01 xred221 2.1000000000E-03 2.1000000000E-03 2.1000000000E-03 2.5210000000E-01 2.5210000000E-01 2.5210000000E-01 xred222 2.1000000000E-03 2.1000000000E-03 2.1000000000E-03 2.5210000000E-01 2.5210000000E-01 2.5210000000E-01 xred231 2.2000000000E-03 2.2000000000E-03 2.2000000000E-03 2.5220000000E-01 2.5220000000E-01 2.5220000000E-01 xred232 2.2000000000E-03 2.2000000000E-03 2.2000000000E-03 2.5220000000E-01 2.5220000000E-01 2.5220000000E-01 xred241 2.3000000000E-03 2.3000000000E-03 2.3000000000E-03 2.5230000000E-01 2.5230000000E-01 2.5230000000E-01 xred242 2.3000000000E-03 2.3000000000E-03 2.3000000000E-03 2.5230000000E-01 2.5230000000E-01 2.5230000000E-01 xred251 2.4000000000E-03 2.4000000000E-03 2.4000000000E-03 2.5240000000E-01 2.5240000000E-01 2.5240000000E-01 xred252 2.4000000000E-03 2.4000000000E-03 2.4000000000E-03 2.5240000000E-01 2.5240000000E-01 2.5240000000E-01 xred261 2.5000000000E-03 2.5000000000E-03 2.5000000000E-03 2.5250000000E-01 2.5250000000E-01 2.5250000000E-01 xred262 2.5000000000E-03 2.5000000000E-03 2.5000000000E-03 2.5250000000E-01 2.5250000000E-01 2.5250000000E-01 xred271 2.6000000000E-03 2.6000000000E-03 2.6000000000E-03 2.5260000000E-01 2.5260000000E-01 2.5260000000E-01 xred272 2.6000000000E-03 2.6000000000E-03 2.6000000000E-03 2.5260000000E-01 2.5260000000E-01 2.5260000000E-01 xred281 2.7000000000E-03 2.7000000000E-03 2.7000000000E-03 2.5270000000E-01 2.5270000000E-01 2.5270000000E-01 xred282 2.7000000000E-03 2.7000000000E-03 2.7000000000E-03 2.5270000000E-01 2.5270000000E-01 2.5270000000E-01 xred291 2.8000000000E-03 2.8000000000E-03 2.8000000000E-03 2.5280000000E-01 2.5280000000E-01 2.5280000000E-01 xred292 2.8000000000E-03 2.8000000000E-03 2.8000000000E-03 2.5280000000E-01 2.5280000000E-01 2.5280000000E-01 xred301 2.9000000000E-03 2.9000000000E-03 2.9000000000E-03 2.5290000000E-01 2.5290000000E-01 2.5290000000E-01 xred302 2.9000000000E-03 2.9000000000E-03 2.9000000000E-03 2.5290000000E-01 2.5290000000E-01 2.5290000000E-01 xred311 3.0000000000E-03 3.0000000000E-03 3.0000000000E-03 2.5300000000E-01 2.5300000000E-01 2.5300000000E-01 xred312 3.0000000000E-03 3.0000000000E-03 3.0000000000E-03 2.5300000000E-01 2.5300000000E-01 2.5300000000E-01 xred321 3.1000000000E-03 3.1000000000E-03 3.1000000000E-03 2.5310000000E-01 2.5310000000E-01 2.5310000000E-01 xred322 3.1000000000E-03 3.1000000000E-03 3.1000000000E-03 2.5310000000E-01 2.5310000000E-01 2.5310000000E-01 xred331 3.2000000000E-03 3.2000000000E-03 3.2000000000E-03 2.5320000000E-01 2.5320000000E-01 2.5320000000E-01 xred332 3.2000000000E-03 3.2000000000E-03 3.2000000000E-03 2.5320000000E-01 2.5320000000E-01 2.5320000000E-01 xred341 3.3000000000E-03 3.3000000000E-03 3.3000000000E-03 2.5330000000E-01 2.5330000000E-01 2.5330000000E-01 xred342 3.3000000000E-03 3.3000000000E-03 3.3000000000E-03 2.5330000000E-01 2.5330000000E-01 2.5330000000E-01 xred351 3.4000000000E-03 3.4000000000E-03 3.4000000000E-03 2.5340000000E-01 2.5340000000E-01 2.5340000000E-01 xred352 3.4000000000E-03 3.4000000000E-03 3.4000000000E-03 2.5340000000E-01 2.5340000000E-01 2.5340000000E-01 xred361 3.5000000000E-03 3.5000000000E-03 3.5000000000E-03 2.5350000000E-01 2.5350000000E-01 2.5350000000E-01 xred362 3.5000000000E-03 3.5000000000E-03 3.5000000000E-03 2.5350000000E-01 2.5350000000E-01 2.5350000000E-01 xred371 3.6000000000E-03 3.6000000000E-03 3.6000000000E-03 2.5360000000E-01 2.5360000000E-01 2.5360000000E-01 xred372 3.6000000000E-03 3.6000000000E-03 3.6000000000E-03 2.5360000000E-01 2.5360000000E-01 2.5360000000E-01 xred381 3.7000000000E-03 3.7000000000E-03 3.7000000000E-03 2.5370000000E-01 2.5370000000E-01 2.5370000000E-01 xred382 3.7000000000E-03 3.7000000000E-03 3.7000000000E-03 2.5370000000E-01 2.5370000000E-01 2.5370000000E-01 xred391 3.8000000000E-03 3.8000000000E-03 3.8000000000E-03 2.5380000000E-01 2.5380000000E-01 2.5380000000E-01 xred392 3.8000000000E-03 3.8000000000E-03 3.8000000000E-03 2.5380000000E-01 2.5380000000E-01 2.5380000000E-01 xred401 3.9000000000E-03 3.9000000000E-03 3.9000000000E-03 2.5390000000E-01 2.5390000000E-01 2.5390000000E-01 xred402 3.9000000000E-03 3.9000000000E-03 3.9000000000E-03 2.5390000000E-01 2.5390000000E-01 2.5390000000E-01 xred411 4.0000000000E-03 4.0000000000E-03 4.0000000000E-03 2.5400000000E-01 2.5400000000E-01 2.5400000000E-01 xred412 4.0000000000E-03 4.0000000000E-03 4.0000000000E-03 2.5400000000E-01 2.5400000000E-01 2.5400000000E-01 xred421 4.1000000000E-03 4.1000000000E-03 4.1000000000E-03 2.5410000000E-01 2.5410000000E-01 2.5410000000E-01 xred422 4.1000000000E-03 4.1000000000E-03 4.1000000000E-03 2.5410000000E-01 2.5410000000E-01 2.5410000000E-01 xred431 4.2000000000E-03 4.2000000000E-03 4.2000000000E-03 2.5420000000E-01 2.5420000000E-01 2.5420000000E-01 xred432 4.2000000000E-03 4.2000000000E-03 4.2000000000E-03 2.5420000000E-01 2.5420000000E-01 2.5420000000E-01 xred441 4.3000000000E-03 4.3000000000E-03 4.3000000000E-03 2.5430000000E-01 2.5430000000E-01 2.5430000000E-01 xred442 4.3000000000E-03 4.3000000000E-03 4.3000000000E-03 2.5430000000E-01 2.5430000000E-01 2.5430000000E-01 xred451 4.4000000000E-03 4.4000000000E-03 4.4000000000E-03 2.5440000000E-01 2.5440000000E-01 2.5440000000E-01 xred452 4.4000000000E-03 4.4000000000E-03 4.4000000000E-03 2.5440000000E-01 2.5440000000E-01 2.5440000000E-01 xred461 4.5000000000E-03 4.5000000000E-03 4.5000000000E-03 2.5450000000E-01 2.5450000000E-01 2.5450000000E-01 xred462 4.5000000000E-03 4.5000000000E-03 4.5000000000E-03 2.5450000000E-01 2.5450000000E-01 2.5450000000E-01 xred471 4.6000000000E-03 4.6000000000E-03 4.6000000000E-03 2.5460000000E-01 2.5460000000E-01 2.5460000000E-01 xred472 4.6000000000E-03 4.6000000000E-03 4.6000000000E-03 2.5460000000E-01 2.5460000000E-01 2.5460000000E-01 xred481 4.7000000000E-03 4.7000000000E-03 4.7000000000E-03 2.5470000000E-01 2.5470000000E-01 2.5470000000E-01 xred482 4.7000000000E-03 4.7000000000E-03 4.7000000000E-03 2.5470000000E-01 2.5470000000E-01 2.5470000000E-01 xred491 4.8000000000E-03 4.8000000000E-03 4.8000000000E-03 2.5480000000E-01 2.5480000000E-01 2.5480000000E-01 xred492 4.8000000000E-03 4.8000000000E-03 4.8000000000E-03 2.5480000000E-01 2.5480000000E-01 2.5480000000E-01 xred501 4.9000000000E-03 4.9000000000E-03 4.9000000000E-03 2.5490000000E-01 2.5490000000E-01 2.5490000000E-01 xred502 4.9000000000E-03 4.9000000000E-03 4.9000000000E-03 2.5490000000E-01 2.5490000000E-01 2.5490000000E-01 xred511 5.0000000000E-03 5.0000000000E-03 5.0000000000E-03 2.5500000000E-01 2.5500000000E-01 2.5500000000E-01 xred512 5.0000000000E-03 5.0000000000E-03 5.0000000000E-03 2.5500000000E-01 2.5500000000E-01 2.5500000000E-01 xred521 5.1000000000E-03 5.1000000000E-03 5.1000000000E-03 2.5510000000E-01 2.5510000000E-01 2.5510000000E-01 xred522 5.1000000000E-03 5.1000000000E-03 5.1000000000E-03 2.5510000000E-01 2.5510000000E-01 2.5510000000E-01 xred531 5.2000000000E-03 5.2000000000E-03 5.2000000000E-03 2.5520000000E-01 2.5520000000E-01 2.5520000000E-01 xred532 5.2000000000E-03 5.2000000000E-03 5.2000000000E-03 2.5520000000E-01 2.5520000000E-01 2.5520000000E-01 xred541 5.3000000000E-03 5.3000000000E-03 5.3000000000E-03 2.5530000000E-01 2.5530000000E-01 2.5530000000E-01 xred542 5.3000000000E-03 5.3000000000E-03 5.3000000000E-03 2.5530000000E-01 2.5530000000E-01 2.5530000000E-01 xred551 5.4000000000E-03 5.4000000000E-03 5.4000000000E-03 2.5540000000E-01 2.5540000000E-01 2.5540000000E-01 xred552 5.4000000000E-03 5.4000000000E-03 5.4000000000E-03 2.5540000000E-01 2.5540000000E-01 2.5540000000E-01 xred561 5.5000000000E-03 5.5000000000E-03 5.5000000000E-03 2.5550000000E-01 2.5550000000E-01 2.5550000000E-01 xred562 5.5000000000E-03 5.5000000000E-03 5.5000000000E-03 2.5550000000E-01 2.5550000000E-01 2.5550000000E-01 xred571 5.6000000000E-03 5.6000000000E-03 5.6000000000E-03 2.5560000000E-01 2.5560000000E-01 2.5560000000E-01 xred572 5.6000000000E-03 5.6000000000E-03 5.6000000000E-03 2.5560000000E-01 2.5560000000E-01 2.5560000000E-01 xred581 5.7000000000E-03 5.7000000000E-03 5.7000000000E-03 2.5570000000E-01 2.5570000000E-01 2.5570000000E-01 xred582 5.7000000000E-03 5.7000000000E-03 5.7000000000E-03 2.5570000000E-01 2.5570000000E-01 2.5570000000E-01 xred591 5.8000000000E-03 5.8000000000E-03 5.8000000000E-03 2.5580000000E-01 2.5580000000E-01 2.5580000000E-01 xred592 5.8000000000E-03 5.8000000000E-03 5.8000000000E-03 2.5580000000E-01 2.5580000000E-01 2.5580000000E-01 xred601 5.9000000000E-03 5.9000000000E-03 5.9000000000E-03 2.5590000000E-01 2.5590000000E-01 2.5590000000E-01 xred602 5.9000000000E-03 5.9000000000E-03 5.9000000000E-03 2.5590000000E-01 2.5590000000E-01 2.5590000000E-01 xred611 6.0000000000E-03 6.0000000000E-03 6.0000000000E-03 2.5600000000E-01 2.5600000000E-01 2.5600000000E-01 xred612 6.0000000000E-03 6.0000000000E-03 6.0000000000E-03 2.5600000000E-01 2.5600000000E-01 2.5600000000E-01 xred621 6.1000000000E-03 6.1000000000E-03 6.1000000000E-03 2.5610000000E-01 2.5610000000E-01 2.5610000000E-01 xred622 6.1000000000E-03 6.1000000000E-03 6.1000000000E-03 2.5610000000E-01 2.5610000000E-01 2.5610000000E-01 xred631 6.2000000000E-03 6.2000000000E-03 6.2000000000E-03 2.5620000000E-01 2.5620000000E-01 2.5620000000E-01 xred632 6.2000000000E-03 6.2000000000E-03 6.2000000000E-03 2.5620000000E-01 2.5620000000E-01 2.5620000000E-01 xred641 6.3000000000E-03 6.3000000000E-03 6.3000000000E-03 2.5630000000E-01 2.5630000000E-01 2.5630000000E-01 xred642 6.3000000000E-03 6.3000000000E-03 6.3000000000E-03 2.5630000000E-01 2.5630000000E-01 2.5630000000E-01 xred651 6.4000000000E-03 6.4000000000E-03 6.4000000000E-03 2.5640000000E-01 2.5640000000E-01 2.5640000000E-01 xred652 6.4000000000E-03 6.4000000000E-03 6.4000000000E-03 2.5640000000E-01 2.5640000000E-01 2.5640000000E-01 xred661 6.5000000000E-03 6.5000000000E-03 6.5000000000E-03 2.5650000000E-01 2.5650000000E-01 2.5650000000E-01 xred662 6.5000000000E-03 6.5000000000E-03 6.5000000000E-03 2.5650000000E-01 2.5650000000E-01 2.5650000000E-01 xred671 6.6000000000E-03 6.6000000000E-03 6.6000000000E-03 2.5660000000E-01 2.5660000000E-01 2.5660000000E-01 xred672 6.6000000000E-03 6.6000000000E-03 6.6000000000E-03 2.5660000000E-01 2.5660000000E-01 2.5660000000E-01 xred681 6.7000000000E-03 6.7000000000E-03 6.7000000000E-03 2.5670000000E-01 2.5670000000E-01 2.5670000000E-01 xred682 6.7000000000E-03 6.7000000000E-03 6.7000000000E-03 2.5670000000E-01 2.5670000000E-01 2.5670000000E-01 xred691 6.8000000000E-03 6.8000000000E-03 6.8000000000E-03 2.5680000000E-01 2.5680000000E-01 2.5680000000E-01 xred692 6.8000000000E-03 6.8000000000E-03 6.8000000000E-03 2.5680000000E-01 2.5680000000E-01 2.5680000000E-01 xred701 6.9000000000E-03 6.9000000000E-03 6.9000000000E-03 2.5690000000E-01 2.5690000000E-01 2.5690000000E-01 xred702 6.9000000000E-03 6.9000000000E-03 6.9000000000E-03 2.5690000000E-01 2.5690000000E-01 2.5690000000E-01 xred711 7.0000000000E-03 7.0000000000E-03 7.0000000000E-03 2.5700000000E-01 2.5700000000E-01 2.5700000000E-01 xred712 7.0000000000E-03 7.0000000000E-03 7.0000000000E-03 2.5700000000E-01 2.5700000000E-01 2.5700000000E-01 xred721 7.1000000000E-03 7.1000000000E-03 7.1000000000E-03 2.5710000000E-01 2.5710000000E-01 2.5710000000E-01 xred722 7.1000000000E-03 7.1000000000E-03 7.1000000000E-03 2.5710000000E-01 2.5710000000E-01 2.5710000000E-01 xred731 7.2000000000E-03 7.2000000000E-03 7.2000000000E-03 2.5720000000E-01 2.5720000000E-01 2.5720000000E-01 xred732 7.2000000000E-03 7.2000000000E-03 7.2000000000E-03 2.5720000000E-01 2.5720000000E-01 2.5720000000E-01 xred741 7.3000000000E-03 7.3000000000E-03 7.3000000000E-03 2.5730000000E-01 2.5730000000E-01 2.5730000000E-01 xred742 7.3000000000E-03 7.3000000000E-03 7.3000000000E-03 2.5730000000E-01 2.5730000000E-01 2.5730000000E-01 xred751 7.4000000000E-03 7.4000000000E-03 7.4000000000E-03 2.5740000000E-01 2.5740000000E-01 2.5740000000E-01 xred752 7.4000000000E-03 7.4000000000E-03 7.4000000000E-03 2.5740000000E-01 2.5740000000E-01 2.5740000000E-01 xred761 7.5000000000E-03 7.5000000000E-03 7.5000000000E-03 2.5750000000E-01 2.5750000000E-01 2.5750000000E-01 xred762 7.5000000000E-03 7.5000000000E-03 7.5000000000E-03 2.5750000000E-01 2.5750000000E-01 2.5750000000E-01 xred771 7.6000000000E-03 7.6000000000E-03 7.6000000000E-03 2.5760000000E-01 2.5760000000E-01 2.5760000000E-01 xred772 7.6000000000E-03 7.6000000000E-03 7.6000000000E-03 2.5760000000E-01 2.5760000000E-01 2.5760000000E-01 xred781 7.7000000000E-03 7.7000000000E-03 7.7000000000E-03 2.5770000000E-01 2.5770000000E-01 2.5770000000E-01 xred782 7.7000000000E-03 7.7000000000E-03 7.7000000000E-03 2.5770000000E-01 2.5770000000E-01 2.5770000000E-01 xred791 7.8000000000E-03 7.8000000000E-03 7.8000000000E-03 2.5780000000E-01 2.5780000000E-01 2.5780000000E-01 xred792 7.8000000000E-03 7.8000000000E-03 7.8000000000E-03 2.5780000000E-01 2.5780000000E-01 2.5780000000E-01 xred801 7.9000000000E-03 7.9000000000E-03 7.9000000000E-03 2.5790000000E-01 2.5790000000E-01 2.5790000000E-01 xred802 7.9000000000E-03 7.9000000000E-03 7.9000000000E-03 2.5790000000E-01 2.5790000000E-01 2.5790000000E-01 xred811 8.0000000000E-03 8.0000000000E-03 8.0000000000E-03 2.5800000000E-01 2.5800000000E-01 2.5800000000E-01 xred812 8.0000000000E-03 8.0000000000E-03 8.0000000000E-03 2.5800000000E-01 2.5800000000E-01 2.5800000000E-01 xred821 8.1000000000E-03 8.1000000000E-03 8.1000000000E-03 2.5810000000E-01 2.5810000000E-01 2.5810000000E-01 xred822 8.1000000000E-03 8.1000000000E-03 8.1000000000E-03 2.5810000000E-01 2.5810000000E-01 2.5810000000E-01 xred831 8.2000000000E-03 8.2000000000E-03 8.2000000000E-03 2.5820000000E-01 2.5820000000E-01 2.5820000000E-01 xred832 8.2000000000E-03 8.2000000000E-03 8.2000000000E-03 2.5820000000E-01 2.5820000000E-01 2.5820000000E-01 xred841 8.3000000000E-03 8.3000000000E-03 8.3000000000E-03 2.5830000000E-01 2.5830000000E-01 2.5830000000E-01 xred842 8.3000000000E-03 8.3000000000E-03 8.3000000000E-03 2.5830000000E-01 2.5830000000E-01 2.5830000000E-01 xred851 8.4000000000E-03 8.4000000000E-03 8.4000000000E-03 2.5840000000E-01 2.5840000000E-01 2.5840000000E-01 xred852 8.4000000000E-03 8.4000000000E-03 8.4000000000E-03 2.5840000000E-01 2.5840000000E-01 2.5840000000E-01 xred861 8.5000000000E-03 8.5000000000E-03 8.5000000000E-03 2.5850000000E-01 2.5850000000E-01 2.5850000000E-01 xred862 8.5000000000E-03 8.5000000000E-03 8.5000000000E-03 2.5850000000E-01 2.5850000000E-01 2.5850000000E-01 xred871 8.6000000000E-03 8.6000000000E-03 8.6000000000E-03 2.5860000000E-01 2.5860000000E-01 2.5860000000E-01 xred872 8.6000000000E-03 8.6000000000E-03 8.6000000000E-03 2.5860000000E-01 2.5860000000E-01 2.5860000000E-01 xred881 8.7000000000E-03 8.7000000000E-03 8.7000000000E-03 2.5870000000E-01 2.5870000000E-01 2.5870000000E-01 xred882 8.7000000000E-03 8.7000000000E-03 8.7000000000E-03 2.5870000000E-01 2.5870000000E-01 2.5870000000E-01 xred891 8.8000000000E-03 8.8000000000E-03 8.8000000000E-03 2.5880000000E-01 2.5880000000E-01 2.5880000000E-01 xred892 8.8000000000E-03 8.8000000000E-03 8.8000000000E-03 2.5880000000E-01 2.5880000000E-01 2.5880000000E-01 xred901 8.9000000000E-03 8.9000000000E-03 8.9000000000E-03 2.5890000000E-01 2.5890000000E-01 2.5890000000E-01 xred902 8.9000000000E-03 8.9000000000E-03 8.9000000000E-03 2.5890000000E-01 2.5890000000E-01 2.5890000000E-01 xred911 9.0000000000E-03 9.0000000000E-03 9.0000000000E-03 2.5900000000E-01 2.5900000000E-01 2.5900000000E-01 xred912 9.0000000000E-03 9.0000000000E-03 9.0000000000E-03 2.5900000000E-01 2.5900000000E-01 2.5900000000E-01 xred921 9.1000000000E-03 9.1000000000E-03 9.1000000000E-03 2.5910000000E-01 2.5910000000E-01 2.5910000000E-01 xred922 9.1000000000E-03 9.1000000000E-03 9.1000000000E-03 2.5910000000E-01 2.5910000000E-01 2.5910000000E-01 xred931 9.2000000000E-03 9.2000000000E-03 9.2000000000E-03 2.5920000000E-01 2.5920000000E-01 2.5920000000E-01 xred932 9.2000000000E-03 9.2000000000E-03 9.2000000000E-03 2.5920000000E-01 2.5920000000E-01 2.5920000000E-01 xred941 9.3000000000E-03 9.3000000000E-03 9.3000000000E-03 2.5930000000E-01 2.5930000000E-01 2.5930000000E-01 xred942 9.3000000000E-03 9.3000000000E-03 9.3000000000E-03 2.5930000000E-01 2.5930000000E-01 2.5930000000E-01 xred951 9.4000000000E-03 9.4000000000E-03 9.4000000000E-03 2.5940000000E-01 2.5940000000E-01 2.5940000000E-01 xred952 9.4000000000E-03 9.4000000000E-03 9.4000000000E-03 2.5940000000E-01 2.5940000000E-01 2.5940000000E-01 xred961 9.5000000000E-03 9.5000000000E-03 9.5000000000E-03 2.5950000000E-01 2.5950000000E-01 2.5950000000E-01 xred962 9.5000000000E-03 9.5000000000E-03 9.5000000000E-03 2.5950000000E-01 2.5950000000E-01 2.5950000000E-01 xred971 9.6000000000E-03 9.6000000000E-03 9.6000000000E-03 2.5960000000E-01 2.5960000000E-01 2.5960000000E-01 xred972 9.6000000000E-03 9.6000000000E-03 9.6000000000E-03 2.5960000000E-01 2.5960000000E-01 2.5960000000E-01 xred981 9.7000000000E-03 9.7000000000E-03 9.7000000000E-03 2.5970000000E-01 2.5970000000E-01 2.5970000000E-01 xred982 9.7000000000E-03 9.7000000000E-03 9.7000000000E-03 2.5970000000E-01 2.5970000000E-01 2.5970000000E-01 xred991 9.8000000000E-03 9.8000000000E-03 9.8000000000E-03 2.5980000000E-01 2.5980000000E-01 2.5980000000E-01 xred992 9.8000000000E-03 9.8000000000E-03 9.8000000000E-03 2.5980000000E-01 2.5980000000E-01 2.5980000000E-01 xred1001 9.9000000000E-03 9.9000000000E-03 9.9000000000E-03 2.5990000000E-01 2.5990000000E-01 2.5990000000E-01 xred1002 9.9000000000E-03 9.9000000000E-03 9.9000000000E-03 2.5990000000E-01 2.5990000000E-01 2.5990000000E-01 xred1011 1.0000000000E-02 1.0000000000E-02 1.0000000000E-02 2.6000000000E-01 2.6000000000E-01 2.6000000000E-01 xred1012 1.0000000000E-02 1.0000000000E-02 1.0000000000E-02 2.6000000000E-01 2.6000000000E-01 2.6000000000E-01 xred1021 1.0100000000E-02 1.0100000000E-02 1.0100000000E-02 2.6010000000E-01 2.6010000000E-01 2.6010000000E-01 xred1022 1.0100000000E-02 1.0100000000E-02 1.0100000000E-02 2.6010000000E-01 2.6010000000E-01 2.6010000000E-01 znucl 14.00000 ================================================================================ - Timing analysis has been suppressed with timopt=0 ================================================================================ Suggested references for the acknowledgment of ABINIT usage. The users of ABINIT have little formal obligations with respect to the ABINIT group (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt). However, it is common practice in the scientific literature, to acknowledge the efforts of people that have made the research possible. In this spirit, please find below suggested citations of work written by ABINIT developers, corresponding to implementations inside of ABINIT that you have used in the present run. Note also that it will be of great value to readers of publications presenting these results, to read papers enabling them to understand the theoretical formalism and details of the ABINIT implementation. For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments. - - [1] The Abinit project: Impact, environment and recent developments. - Computer Phys. Comm. 248, 107042 (2020). - X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval, - G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier, - J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet, - W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins, - H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon, - S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig - Comment: the fifth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020 - - [2] ABINIT: Overview, and focus on selected capabilities - J. Chem. Phys. 152, 124102 (2020). - A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval, - G.Brunin, D.Caliste, M.Cote, - J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, F.Jollet, G. Jomard, - A.Martin, - H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes, - S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze. - Comment: a global overview of ABINIT, with focus on selected capabilities . - Note that a version of this paper, that is not formatted for J. Chem. Phys - is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020 - - [3] Recent developments in the ABINIT software package. - Computer Phys. Comm. 205, 106 (2016). - X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt, - C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval - D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro, - B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi, - Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux, - A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins, - M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese, - A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent, - M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor, - B.Xu, A.Zhou, J.W.Zwanziger. - Comment: the fourth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016 - - And optionally: - - [4] ABINIT: First-principles approach of materials and nanosystem properties. - Computer Phys. Comm. 180, 2582-2615 (2009). - X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, - D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi - S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, - M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, - M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger - Comment: the third generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009 - - Proc. 0 individual time (sec): cpu= 22.6 wall= 27.1 ================================================================================ Calculation completed. .Delivered 608 WARNINGs and 413 COMMENTs to log file. +Overall time at end (sec) : cpu= 22.6 wall= 27.1