.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_t42/t42.abi - output file -> t42.abo - root for input files -> t42i - root for output files -> t42o DATASET 11 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 11. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 2 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 32 mpw = 138 nfft = 4096 nkpt = 32 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 20 nfftf = 8000 ================================================================================ P This job should need less than 3.749 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.272 Mbytes ; DEN or POT disk file : 0.063 Mbytes. ================================================================================ DATASET 12 : space group Im m 2 (# 44); Bravais oI (body-center ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 12. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 4 n1xccc = 1 ntypat = 2 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 32 mpw = 138 nfft = 4096 nkpt = 32 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 20 nfftf = 8000 ================================================================================ P This job should need less than 3.748 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.272 Mbytes ; DEN or POT disk file : 0.063 Mbytes. ================================================================================ DATASET 13 : space group Im m 2 (# 44); Bravais oI (body-center ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 13. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 4 n1xccc = 1 ntypat = 2 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 32 mpw = 138 nfft = 4096 nkpt = 32 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 20 nfftf = 8000 ================================================================================ P This job should need less than 3.748 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.272 Mbytes ; DEN or POT disk file : 0.063 Mbytes. ================================================================================ DATASET 21 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 21. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 2 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 16 mpw = 138 nfft = 4096 nkpt = 16 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 20 nfftf = 8000 ================================================================================ P This job should need less than 3.496 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.137 Mbytes ; DEN or POT disk file : 0.063 Mbytes. ================================================================================ DATASET 22 : space group Im m 2 (# 44); Bravais oI (body-center ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 22. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 4 n1xccc = 1 ntypat = 2 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 16 mpw = 138 nfft = 4096 nkpt = 16 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 20 nfftf = 8000 ================================================================================ P This job should need less than 3.495 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.137 Mbytes ; DEN or POT disk file : 0.063 Mbytes. ================================================================================ DATASET 23 : space group Im m 2 (# 44); Bravais oI (body-center ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 23. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 4 n1xccc = 1 ntypat = 2 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 16 mpw = 138 nfft = 4096 nkpt = 16 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 20 nfftf = 8000 ================================================================================ P This job should need less than 3.495 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.137 Mbytes ; DEN or POT disk file : 0.063 Mbytes. ================================================================================ DATASET 31 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 31. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 2 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 4 mpw = 138 nfft = 4096 nkpt = 4 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 20 nfftf = 8000 ================================================================================ P This job should need less than 3.307 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.036 Mbytes ; DEN or POT disk file : 0.063 Mbytes. ================================================================================ DATASET 32 : space group Im m 2 (# 44); Bravais oI (body-center ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 32. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 4 n1xccc = 1 ntypat = 2 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 12 mpw = 138 nfft = 4096 nkpt = 12 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 20 nfftf = 8000 ================================================================================ P This job should need less than 3.432 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.103 Mbytes ; DEN or POT disk file : 0.063 Mbytes. ================================================================================ DATASET 33 : space group Im m 2 (# 44); Bravais oI (body-center ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 33. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 4 n1xccc = 1 ntypat = 2 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 12 mpw = 138 nfft = 4096 nkpt = 12 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 20 nfftf = 8000 ================================================================================ P This job should need less than 3.432 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.103 Mbytes ; DEN or POT disk file : 0.063 Mbytes. ================================================================================ DATASET 41 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 41. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 2 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 138 nfft = 4096 nkpt = 2 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 20 nfftf = 8000 ================================================================================ P This job should need less than 3.275 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.019 Mbytes ; DEN or POT disk file : 0.063 Mbytes. ================================================================================ DATASET 42 : space group Im m 2 (# 44); Bravais oI (body-center ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 42. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 4 n1xccc = 1 ntypat = 2 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 6 mpw = 138 nfft = 4096 nkpt = 6 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 20 nfftf = 8000 ================================================================================ P This job should need less than 3.337 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.053 Mbytes ; DEN or POT disk file : 0.063 Mbytes. ================================================================================ DATASET 43 : space group Im m 2 (# 44); Bravais oI (body-center ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 43. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 4 n1xccc = 1 ntypat = 2 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 6 mpw = 138 nfft = 4096 nkpt = 6 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 20 nfftf = 8000 ================================================================================ P This job should need less than 3.337 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.053 Mbytes ; DEN or POT disk file : 0.063 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 10 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 1.0530000000E+01 1.0530000000E+01 1.0530000000E+01 Bohr amu 2.69815390E+01 7.49215900E+01 berryopt -1 dilatmx 1.05000000E+00 ecut 4.00000000E+00 Hartree ecutsm 5.00000000E-01 Hartree - fftalg 312 ixc 7 jdtset 11 12 13 21 22 23 31 32 33 41 42 43 kpt11 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 kpt12 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 kpt13 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 kpt21 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 kpt22 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 kpt23 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 kpt31 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 kpt32 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 kpt33 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 kpt41 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 kpt42 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 kpt43 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 kptopt11 3 kptopt12 3 kptopt13 3 kptopt21 2 kptopt22 2 kptopt23 2 kptopt31 4 kptopt32 4 kptopt33 4 kptopt41 1 kptopt42 1 kptopt43 1 kptrlatt 2 -2 2 -2 2 2 -2 -2 2 kptrlen 2.10600000E+01 P mkmem11 32 P mkmem12 32 P mkmem13 32 P mkmem21 16 P mkmem22 16 P mkmem23 16 P mkmem31 4 P mkmem32 12 P mkmem33 12 P mkmem41 2 P mkmem42 6 P mkmem43 6 natom 2 nband11 4 nband12 4 nband13 4 nband21 4 nband22 4 nband23 4 nband31 4 nband32 4 nband33 4 nband41 4 nband42 4 nband43 4 ndtset 12 ngfft 16 16 16 ngfftdg 20 20 20 nkpt11 32 nkpt12 32 nkpt13 32 nkpt21 16 nkpt22 16 nkpt23 16 nkpt31 4 nkpt32 12 nkpt33 12 nkpt41 2 nkpt42 6 nkpt43 6 nstep 10 nsym11 24 nsym12 4 nsym13 4 nsym21 24 nsym22 4 nsym23 4 nsym31 24 nsym32 4 nsym33 4 nsym41 24 nsym42 4 nsym43 4 ntypat 2 occ11 2.000000 2.000000 2.000000 2.000000 occ12 2.000000 2.000000 2.000000 2.000000 occ13 2.000000 2.000000 2.000000 2.000000 occ21 2.000000 2.000000 2.000000 2.000000 occ22 2.000000 2.000000 2.000000 2.000000 occ23 2.000000 2.000000 2.000000 2.000000 occ31 2.000000 2.000000 2.000000 2.000000 occ32 2.000000 2.000000 2.000000 2.000000 occ33 2.000000 2.000000 2.000000 2.000000 occ41 2.000000 2.000000 2.000000 2.000000 occ42 2.000000 2.000000 2.000000 2.000000 occ43 2.000000 2.000000 2.000000 2.000000 pawecutdg 8.00000000E+00 Hartree rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 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0.0000000 0.0000000 tnons42 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tnons43 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tolvrs 1.00000000E-20 typat 1 2 useylm 1 wtk11 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 wtk12 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 wtk13 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 wtk21 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 wtk22 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 wtk23 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 wtk31 0.37500 0.37500 0.12500 0.12500 wtk32 0.12500 0.12500 0.12500 0.06250 0.12500 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 wtk33 0.12500 0.12500 0.12500 0.06250 0.12500 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 wtk41 0.75000 0.25000 wtk42 0.25000 0.25000 0.12500 0.12500 0.12500 0.12500 wtk43 0.25000 0.25000 0.12500 0.12500 0.12500 0.12500 xangst11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3930590016E+00 1.3930590016E+00 1.3930590016E+00 xangst12 5.2917720859E-03 -8.3804551310E-20 8.3804551310E-20 1.3930590016E+00 1.3930590016E+00 1.3930590016E+00 xangst13 -5.2917720859E-03 8.3804551310E-20 -8.3804551310E-20 1.3930590016E+00 1.3930590016E+00 1.3930590016E+00 xangst21 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3930590016E+00 1.3930590016E+00 1.3930590016E+00 xangst22 5.2917720859E-03 -8.3804551310E-20 8.3804551310E-20 1.3930590016E+00 1.3930590016E+00 1.3930590016E+00 xangst23 -5.2917720859E-03 8.3804551310E-20 -8.3804551310E-20 1.3930590016E+00 1.3930590016E+00 1.3930590016E+00 xangst31 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3930590016E+00 1.3930590016E+00 1.3930590016E+00 xangst32 5.2917720859E-03 -8.3804551310E-20 8.3804551310E-20 1.3930590016E+00 1.3930590016E+00 1.3930590016E+00 xangst33 -5.2917720859E-03 8.3804551310E-20 -8.3804551310E-20 1.3930590016E+00 1.3930590016E+00 1.3930590016E+00 xangst41 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3930590016E+00 1.3930590016E+00 1.3930590016E+00 xangst42 5.2917720859E-03 -8.3804551310E-20 8.3804551310E-20 1.3930590016E+00 1.3930590016E+00 1.3930590016E+00 xangst43 -5.2917720859E-03 8.3804551310E-20 -8.3804551310E-20 1.3930590016E+00 1.3930590016E+00 1.3930590016E+00 xcart11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.6325000000E+00 2.6325000000E+00 2.6325000000E+00 xcart12 1.0000000000E-02 -1.5836765066E-19 1.5836765066E-19 2.6325000000E+00 2.6325000000E+00 2.6325000000E+00 xcart13 -1.0000000000E-02 1.5836765066E-19 -1.5836765066E-19 2.6325000000E+00 2.6325000000E+00 2.6325000000E+00 xcart21 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.6325000000E+00 2.6325000000E+00 2.6325000000E+00 xcart22 1.0000000000E-02 -1.5836765066E-19 1.5836765066E-19 2.6325000000E+00 2.6325000000E+00 2.6325000000E+00 xcart23 -1.0000000000E-02 1.5836765066E-19 -1.5836765066E-19 2.6325000000E+00 2.6325000000E+00 2.6325000000E+00 xcart31 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.6325000000E+00 2.6325000000E+00 2.6325000000E+00 xcart32 1.0000000000E-02 -1.5836765066E-19 1.5836765066E-19 2.6325000000E+00 2.6325000000E+00 2.6325000000E+00 xcart33 -1.0000000000E-02 1.5836765066E-19 -1.5836765066E-19 2.6325000000E+00 2.6325000000E+00 2.6325000000E+00 xcart41 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.6325000000E+00 2.6325000000E+00 2.6325000000E+00 xcart42 1.0000000000E-02 -1.5836765066E-19 1.5836765066E-19 2.6325000000E+00 2.6325000000E+00 2.6325000000E+00 xcart43 -1.0000000000E-02 1.5836765066E-19 -1.5836765066E-19 2.6325000000E+00 2.6325000000E+00 2.6325000000E+00 xred11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 xred12 -9.4966761633E-04 9.4966761633E-04 9.4966761633E-04 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 xred13 9.4966761633E-04 -9.4966761633E-04 -9.4966761633E-04 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 xred21 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 xred22 -9.4966761633E-04 9.4966761633E-04 9.4966761633E-04 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 xred23 9.4966761633E-04 -9.4966761633E-04 -9.4966761633E-04 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 xred31 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 xred32 -9.4966761633E-04 9.4966761633E-04 9.4966761633E-04 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 xred33 9.4966761633E-04 -9.4966761633E-04 -9.4966761633E-04 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 xred41 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 xred42 -9.4966761633E-04 9.4966761633E-04 9.4966761633E-04 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 xred43 9.4966761633E-04 -9.4966761633E-04 -9.4966761633E-04 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 znucl 13.00000 33.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 11. chkinp: Checking input parameters for consistency, jdtset= 12. chkinp: Checking input parameters for consistency, jdtset= 13. chkinp: Checking input parameters for consistency, jdtset= 21. chkinp: Checking input parameters for consistency, jdtset= 22. chkinp: Checking input parameters for consistency, jdtset= 23. chkinp: Checking input parameters for consistency, jdtset= 31. chkinp: Checking input parameters for consistency, jdtset= 32. chkinp: Checking input parameters for consistency, jdtset= 33. chkinp: Checking input parameters for consistency, jdtset= 41. chkinp: Checking input parameters for consistency, jdtset= 42. chkinp: Checking input parameters for consistency, jdtset= 43. ================================================================================ == DATASET 11 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 11, } dimensions: {natom: 2, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 138, } cutoff_energies: {ecut: 4.0, pawecutdg: 8.0, } 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: 17, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7 Citation for XC functional: J.P.Perdew and Y.Wang, PRB 45, 13244 (1992) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.2650000 5.2650000 G(1)= -0.0949668 0.0949668 0.0949668 R(2)= 5.2650000 0.0000000 5.2650000 G(2)= 0.0949668 -0.0949668 0.0949668 R(3)= 5.2650000 5.2650000 0.0000000 G(3)= 0.0949668 0.0949668 -0.0949668 Unit cell volume ucvol= 2.9189397E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 4.410 => boxcut(ratio)= 2.27312 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 5.696695 Hartrees makes boxcut=2 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20 ecut(hartree)= 8.820 => boxcut(ratio)= 2.00917 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/al_ps.abinit.paw - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/al_ps.abinit.paw - Paw atomic data for element Al - Generated by AtomPAW + AtomPAW2Abinit v3.2.1 - 13.00000 3.00000 20091223 znucl, zion, pspdat 7 7 1 0 473 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well Pseudopotential format is: paw4 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 2.01466516 4 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01 - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01 - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01 - mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = sphere core radius Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 2 Radial grid used for (t)core density is grid 3 Radial grid used for Vloc is grid 4 Radial grid used for pseudo valence density is grid 4 Compensation charge density is taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/as_ps.paw - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/as_ps.paw - Paw atomic data for element As - Generated by AtomPAW + AtomPAW2Abinit v3.2.0 - 33.00000 5.00000 20090611 znucl, zion, pspdat 7 7 1 0 495 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well Pseudopotential format is: paw4 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 2.20863348 4 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 495 , AA= 0.51795E-03 BB= 0.17092E-01 - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 501 , AA= 0.51795E-03 BB= 0.17092E-01 - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 546 , AA= 0.51795E-03 BB= 0.17092E-01 - mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 578 , AA= 0.51795E-03 BB= 0.17092E-01 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = sphere core radius Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 2 Radial grid used for (t)core density is grid 3 Radial grid used for Vloc is grid 4 Radial grid used for pseudo valence density is grid 4 Compensation charge density is taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed 2.11748330E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 132.000 131.955 initberry: for direction 1, nkstr = 2, nstr = 16 initberry: for direction 2, nkstr = 2, nstr = 16 initberry: for direction 3, nkstr = 2, nstr = 16 ================================================================================ --- !BeginCycle iteration_state: {dtset: 11, } solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-20, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -8.5912370657258 -8.591E+00 1.035E-02 3.951E-01 ETOT 2 -8.5865349365581 4.702E-03 9.547E-07 5.150E-02 ETOT 3 -8.5852360695727 1.299E-03 3.076E-06 1.360E-03 ETOT 4 -8.5852361278931 -5.832E-08 1.612E-08 1.045E-04 ETOT 5 -8.5852399524576 -3.825E-06 1.005E-09 1.944E-06 ETOT 6 -8.5852399603744 -7.917E-09 1.614E-10 1.473E-07 ETOT 7 -8.5852399595614 8.130E-10 7.510E-12 4.981E-09 ETOT 8 -8.5852399596398 -7.837E-11 7.518E-14 5.266E-10 ETOT 9 -8.5852399596464 -6.549E-12 1.871E-14 3.743E-11 ETOT 10 -8.5852399596442 2.132E-12 1.792E-15 5.518E-13 Computing the polarization (Berry phase) for reciprocal vector: 0.50000 0.00000 0.00000 (in reduced coordinates) -0.04748 0.04748 0.04748 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Summary of the results Electronic Berry phase 1.737899329E-02 Ionic phase -7.500000000E-01 Total phase -7.326210067E-01 Remapping in [-1,1] -7.326210067E-01 Polarization -1.525885650E-02 (a.u. of charge)/bohr^2 Polarization -8.730318351E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.50000 0.00000 (in reduced coordinates) 0.04748 -0.04748 0.04748 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Summary of the results Electronic Berry phase 1.737899304E-02 Ionic phase -7.500000000E-01 Total phase -7.326210070E-01 Remapping in [-1,1] -7.326210070E-01 Polarization -1.525885651E-02 (a.u. of charge)/bohr^2 Polarization -8.730318354E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.50000 (in reduced coordinates) 0.04748 0.04748 -0.04748 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Summary of the results Electronic Berry phase 1.737899320E-02 Ionic phase -7.500000000E-01 Total phase -7.326210068E-01 Remapping in [-1,1] -7.326210068E-01 Polarization -1.525885650E-02 (a.u. of charge)/bohr^2 Polarization -8.730318352E-01 C/m^2 Polarization in cartesian coordinates (a.u.): (the sum of the electronic and ionic Berry phase has been folded into [-1, 1]) Electronic berry phase: 0.626942715E-03 0.626942719E-03 0.626942717E-03 ...includes PAW on-site term: 0.000000000E+00 0.000000000E+00 0.000000000E+00 Ionic: -0.270560574E-01 -0.270560574E-01 -0.270560574E-01 Total: -0.264291147E-01 -0.264291147E-01 -0.264291147E-01 Polarization in cartesian coordinates (C/m^2): (the sum of the electronic and ionic Berry phase has been folded into [-1, 1]) Electronic berry phase: 0.358703779E-01 0.358703782E-01 0.358703780E-01 ...includes PAW on-site term: 0.000000000E+00 0.000000000E+00 0.000000000E+00 Ionic: -0.154800587E+01 -0.154800587E+01 -0.154800587E+01 Total: -0.151213550E+01 -0.151213550E+01 -0.151213550E+01 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.62563765E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.62563765E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.62563765E-04 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 10 was not enough SCF cycles to converge; density residual= 5.518E-13 exceeds tolvrs= 1.000E-20 --- !ResultsGS iteration_state: {dtset: 11, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.2650000, 5.2650000, ] - [ 5.2650000, 0.0000000, 5.2650000, ] - [ 5.2650000, 5.2650000, 0.0000000, ] lattice_lengths: [ 7.44583, 7.44583, 7.44583, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.9189397E+02 convergence: {deltae: 2.132E-12, res2: 5.518E-13, residm: 1.792E-15, diffor: null, } etotal : -8.58523996E+00 entropy : 0.00000000E+00 fermie : 8.20644288E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.62563765E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -1.62563765E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -1.62563765E-04, ] pressure_GPa: 4.7828E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As] cartesian_forces: # hartree/bohr - [ 3.19639746E-30, -3.50324616E-46, 3.19639746E-30, ] - [ -3.19639746E-30, 0.00000000E+00, -3.19639746E-30, ] force_length_stats: {min: 4.52038864E-30, max: 4.52038864E-30, mean: 4.52038864E-30, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.01467 0.98221033 2 2.20863 3.19831793 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = -0.941483591865151 Compensation charge over fine fft grid = -0.941464461235704 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.35140 0.00184 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00184 12.94122 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112 0.00000 0.00000 0.00000 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112 0.00000 0.00000 0.00000 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126 Atom # 2 0.26000 -0.05539 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05539 1.29654 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538 Augmentation waves occupancies Rhoij: Atom # 1 1.24886 0.00274 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00274 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89491 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00000 0.00000 0.00000 0.89491 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00000 0.00000 0.00000 0.89491 0.00000 0.00000 -0.01067 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017 Atom # 2 1.76119 0.02611 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02611 0.00072 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.94714 0.00000 0.00000 0.04995 0.00000 0.00000 0.00000 0.00000 0.00000 0.94714 0.00000 0.00000 0.04995 0.00000 0.00000 0.00000 0.00000 0.00000 0.94714 0.00000 0.00000 0.04995 0.00000 0.00000 0.04995 0.00000 0.00000 0.00277 0.00000 0.00000 0.00000 0.00000 0.00000 0.04995 0.00000 0.00000 0.00277 0.00000 0.00000 0.00000 0.00000 0.00000 0.04995 0.00000 0.00000 0.00277 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 74.048E-17; max= 17.922E-16 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 2.5707E-29; max dE/dt= 5.0487E-29; 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 1.39305900161317 1.39305900161317 1.39305900161317 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 0.00000000000000 2 -0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 2.6098476E-30 3.1963975E-30 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= 1.3420375E-28 1.6436535E-28 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.530000000000 10.530000000000 10.530000000000 bohr = 5.572236006453 5.572236006453 5.572236006453 angstroms prteigrs : about to open file t42o_DS11_EIG Fermi (or HOMO) energy (hartree) = 0.08206 Average Vxc (hartree)= -0.33066 Eigenvalues (hartree) for nkpt= 32 k points: kpt# 1, nband= 4, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord) -0.27294 -0.09227 -0.00669 0.03741 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 11, } comment : Components of total free energy in Hartree kinetic : 3.47974730588686E+00 hartree : 7.72876300018905E-01 xc : -2.69143661222629E+00 Ewald energy : -8.54432049481056E+00 psp_core : 7.25428932010496E-01 local_psp : -2.38444200503072E+00 spherical_terms : 5.69062429360205E-02 total_energy : -8.58524033121528E+00 total_energy_eV : -2.33616270183053E+02 ... --- !EnergyTermsDC iteration_state : {dtset: 11, } comment : '"Double-counting" decomposition of free energy' band_energy : -5.92108086801690E-01 Ewald energy : -8.54432049481056E+00 psp_core : 7.25428932010496E-01 xc_dc : -2.54954992410563E-01 spherical_terms : 8.07146823680831E-02 total_energy_dc : -8.58523995964423E+00 total_energy_dc_eV : -2.33616260072090E+02 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.62563765E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.62563765E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.62563765E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 4.7828E+00 GPa] - sigma(1 1)= -4.78279030E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -4.78279030E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -4.78279030E+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: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 138, } cutoff_energies: {ecut: 4.0, pawecutdg: 8.0, } 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: 17, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7 Citation for XC functional: J.P.Perdew and Y.Wang, PRB 45, 13244 (1992) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.2650000 5.2650000 G(1)= -0.0949668 0.0949668 0.0949668 R(2)= 5.2650000 0.0000000 5.2650000 G(2)= 0.0949668 -0.0949668 0.0949668 R(3)= 5.2650000 5.2650000 0.0000000 G(3)= 0.0949668 0.0949668 -0.0949668 Unit cell volume ucvol= 2.9189397E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 4.410 => boxcut(ratio)= 2.27312 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 5.696695 Hartrees makes boxcut=2 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20 ecut(hartree)= 8.820 => boxcut(ratio)= 2.00917 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 132.000 131.955 initberry: for direction 1, nkstr = 2, nstr = 16 initberry: for direction 2, nkstr = 2, nstr = 16 initberry: for direction 3, nkstr = 2, nstr = 16 ================================================================================ --- !BeginCycle iteration_state: {dtset: 12, } solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-20, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -8.5912342420991 -8.591E+00 1.034E-02 3.952E-01 ETOT 2 -8.5865311704419 4.703E-03 5.770E-07 5.156E-02 ETOT 3 -8.5852308097142 1.300E-03 3.205E-06 1.372E-03 ETOT 4 -8.5852306114415 1.983E-07 2.102E-08 1.080E-04 ETOT 5 -8.5852344904011 -3.879E-06 2.365E-09 2.219E-06 ETOT 6 -8.5852345101413 -1.974E-08 2.510E-10 1.677E-07 ETOT 7 -8.5852345111416 -1.000E-09 1.564E-11 4.816E-09 ETOT 8 -8.5852345111780 -3.636E-11 6.440E-13 5.903E-10 ETOT 9 -8.5852345111922 -1.418E-11 1.739E-13 4.180E-11 ETOT 10 -8.5852345111915 6.484E-13 1.114E-14 4.462E-12 Computing the polarization (Berry phase) for reciprocal vector: 0.50000 0.00000 0.00000 (in reduced coordinates) -0.04748 0.04748 0.04748 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Summary of the results Electronic Berry phase 1.811435243E-02 Ionic phase -7.528490028E-01 Total phase -7.347346504E-01 Remapping in [-1,1] -7.347346504E-01 Polarization -1.530287897E-02 (a.u. of charge)/bohr^2 Polarization -8.755505702E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.50000 0.00000 (in reduced coordinates) 0.04748 -0.04748 0.04748 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Summary of the results Electronic Berry phase 1.664719065E-02 Ionic phase -7.471509972E-01 Total phase -7.305038065E-01 Remapping in [-1,1] -7.305038065E-01 Polarization -1.521475996E-02 (a.u. of charge)/bohr^2 Polarization -8.705088619E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.50000 (in reduced coordinates) 0.04748 0.04748 -0.04748 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Summary of the results Electronic Berry phase 1.664719086E-02 Ionic phase -7.471509972E-01 Total phase -7.305038063E-01 Remapping in [-1,1] -7.305038063E-01 Polarization -1.521475995E-02 (a.u. of charge)/bohr^2 Polarization -8.705088617E-01 C/m^2 Polarization in cartesian coordinates (a.u.): (the sum of the electronic and ionic Berry phase has been folded into [-1, 1]) Electronic berry phase: 0.600543132E-03 0.627006875E-03 0.627006871E-03 ...includes PAW on-site term: -0.320166259E-07 0.000000000E+00 0.000000000E+00 Ionic: -0.269532804E-01 -0.270560574E-01 -0.270560574E-01 Total: -0.263527373E-01 -0.264290506E-01 -0.264290506E-01 Polarization in cartesian coordinates (C/m^2): (the sum of the electronic and ionic Berry phase has been folded into [-1, 1]) Electronic berry phase: 0.343599321E-01 0.358740488E-01 0.358740486E-01 ...includes PAW on-site term: -0.183182361E-05 0.000000000E+00 0.000000000E+00 Ionic: -0.154212551E+01 -0.154800587E+01 -0.154800587E+01 Total: -0.150776558E+01 -0.151213182E+01 -0.151213182E+01 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.62545406E-04 sigma(3 2)= -6.44062114E-06 sigma(2 2)= -1.62603039E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.62603039E-04 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 10 was not enough SCF cycles to converge; density residual= 4.462E-12 exceeds tolvrs= 1.000E-20 --- !ResultsGS iteration_state: {dtset: 12, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.2650000, 5.2650000, ] - [ 5.2650000, 0.0000000, 5.2650000, ] - [ 5.2650000, 5.2650000, 0.0000000, ] lattice_lengths: [ 7.44583, 7.44583, 7.44583, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.9189397E+02 convergence: {deltae: 6.484E-13, res2: 4.462E-12, residm: 1.114E-14, diffor: null, } etotal : -8.58523451E+00 entropy : 0.00000000E+00 fermie : 8.25335897E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.62545406E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -1.62603039E-04, -6.44062114E-06, ] - [ 0.00000000E+00, -6.44062114E-06, -1.62603039E-04, ] pressure_GPa: 4.7834E+00 xred : - [ -9.4967E-04, 9.4967E-04, 9.4967E-04, Al] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As] cartesian_forces: # hartree/bohr - [ -1.08304130E-03, 1.33983246E-20, -1.33983246E-20, ] - [ 1.08304130E-03, -1.33983246E-20, 1.33983246E-20, ] force_length_stats: {min: 1.08304130E-03, max: 1.08304130E-03, mean: 1.08304130E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.01467 0.98219450 2 2.20863 3.19832652 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = -0.941484122714474 Compensation charge over fine fft grid = -0.941466080623232 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.35140 0.00184 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00184 12.94122 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112 -0.00000 0.00000 0.00000 0.00000 0.00000 0.07809 0.00000 -0.00000 -0.01112 0.00000 0.00001 0.00001 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112 0.00000 0.00000 -0.01112 -0.00000 0.00000 0.10126 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.01112 0.00000 0.00001 0.10126 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126 Atom # 2 0.26000 -0.05539 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00004 -0.05539 1.29654 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.03869 0.00001 0.00000 -0.00675 0.00002 0.00000 0.00000 0.00000 0.00001 -0.03869 0.00000 0.00002 -0.00675 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.00675 0.00002 0.00000 -0.15538 0.00007 0.00000 0.00000 0.00000 0.00002 -0.00675 0.00000 0.00007 -0.15538 0.00000 -0.00004 -0.00002 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538 Augmentation waves occupancies Rhoij: Atom # 1 1.24887 0.00274 0.00000 0.00000 0.00215 0.00000 0.00000 -0.00005 0.00274 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.89492 0.00397 0.00000 -0.01067 -0.00007 0.00000 0.00000 0.00000 0.00397 0.89492 0.00000 -0.00007 -0.01067 0.00000 0.00215 -0.00000 0.00000 0.00000 0.89489 0.00000 0.00000 -0.01067 0.00000 0.00000 -0.01067 -0.00007 0.00000 0.00017 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.01067 0.00000 0.00000 0.00017 0.00000 -0.00005 -0.00000 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017 Atom # 2 1.76120 0.02611 0.00000 0.00000 -0.00029 0.00000 0.00000 -0.00006 0.02611 0.00072 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00000 0.00000 0.00000 0.94714 -0.00019 0.00000 0.04995 0.00007 0.00000 0.00000 0.00000 -0.00019 0.94714 0.00000 0.00007 0.04995 0.00000 -0.00029 -0.00004 0.00000 0.00000 0.94714 0.00000 0.00000 0.04995 0.00000 0.00000 0.04995 0.00007 0.00000 0.00277 0.00001 0.00000 0.00000 0.00000 0.00007 0.04995 0.00000 0.00001 0.00277 0.00000 -0.00006 -0.00000 0.00000 0.00000 0.04995 0.00000 0.00000 0.00277 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 40.969E-16; max= 11.138E-15 reduced coordinates (array xred) for 2 atoms -0.000949667616 0.000949667616 0.000949667616 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 4.6559E-03; max dE/dt= 5.7368E-03; dE/dt below (all hartree) 1 0.000000000000 0.005736781635 0.005736781635 2 0.000000000000 -0.005667643262 -0.005667643262 cartesian coordinates (angstrom) at end: 1 0.00529177208590 -0.00000000000000 0.00000000000000 2 1.39305900161317 1.39305900161317 1.39305900161317 cartesian forces (hartree/bohr) at end: 1 -0.00108304130071 0.00000000000000 -0.00000000000000 2 0.00108304130071 -0.00000000000000 0.00000000000000 frms,max,avg= 6.2529419E-04 1.0830413E-03 -6.566E-06 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.05569221820490 0.00000000000000 -0.00000000000000 2 0.05569221820490 -0.00000000000000 0.00000000000000 frms,max,avg= 3.2153917E-02 5.5692218E-02 -3.376E-04 0.000E+00 0.000E+00 e/A length scales= 10.530000000000 10.530000000000 10.530000000000 bohr = 5.572236006453 5.572236006453 5.572236006453 angstroms prteigrs : about to open file t42o_DS12_EIG Fermi (or HOMO) energy (hartree) = 0.08253 Average Vxc (hartree)= -0.33066 Eigenvalues (hartree) for nkpt= 32 k points: kpt# 1, nband= 4, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord) -0.27299 -0.09199 -0.00696 0.03743 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 12, } comment : Components of total free energy in Hartree kinetic : 3.47975314936757E+00 hartree : 7.72879509314724E-01 xc : -2.69143761929017E+00 Ewald energy : -8.54430973213864E+00 psp_core : 7.25428932010496E-01 local_psp : -2.38445648393814E+00 spherical_terms : 5.69063297388586E-02 total_energy : -8.58523591493529E+00 total_energy_eV : -2.33616150009963E+02 ... --- !EnergyTermsDC iteration_state : {dtset: 12, } comment : '"Double-counting" decomposition of free energy' band_energy : -5.92110110862148E-01 Ewald energy : -8.54430973213864E+00 psp_core : 7.25428932010496E-01 xc_dc : -2.54958067641581E-01 spherical_terms : 8.07144674403546E-02 total_energy_dc : -8.58523451119152E+00 total_energy_dc_eV : -2.33616111812152E+02 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.62545406E-04 sigma(3 2)= -6.44062114E-06 sigma(2 2)= -1.62603039E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.62603039E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 4.7834E+00 GPa] - sigma(1 1)= -4.78225015E+00 sigma(3 2)= -1.89489584E-01 - sigma(2 2)= -4.78394578E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -4.78394578E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 13 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 13, } dimensions: {natom: 2, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 138, } cutoff_energies: {ecut: 4.0, pawecutdg: 8.0, } 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: 17, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7 Citation for XC functional: J.P.Perdew and Y.Wang, PRB 45, 13244 (1992) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.2650000 5.2650000 G(1)= -0.0949668 0.0949668 0.0949668 R(2)= 5.2650000 0.0000000 5.2650000 G(2)= 0.0949668 -0.0949668 0.0949668 R(3)= 5.2650000 5.2650000 0.0000000 G(3)= 0.0949668 0.0949668 -0.0949668 Unit cell volume ucvol= 2.9189397E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 4.410 => boxcut(ratio)= 2.27312 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 5.696695 Hartrees makes boxcut=2 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20 ecut(hartree)= 8.820 => boxcut(ratio)= 2.00917 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 132.000 131.955 initberry: for direction 1, nkstr = 2, nstr = 16 initberry: for direction 2, nkstr = 2, nstr = 16 initberry: for direction 3, nkstr = 2, nstr = 16 ================================================================================ --- !BeginCycle iteration_state: {dtset: 13, } solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-20, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -8.5912256984545 -8.591E+00 1.036E-02 3.953E-01 ETOT 2 -8.5865302588926 4.695E-03 1.093E-06 5.155E-02 ETOT 3 -8.5852307964275 1.299E-03 3.188E-06 1.371E-03 ETOT 4 -8.5852306160389 1.804E-07 2.090E-08 1.076E-04 ETOT 5 -8.5852344903818 -3.874E-06 1.929E-09 2.213E-06 ETOT 6 -8.5852345099626 -1.958E-08 2.228E-10 1.682E-07 ETOT 7 -8.5852345111363 -1.174E-09 1.481E-11 4.731E-09 ETOT 8 -8.5852345111787 -4.240E-11 5.137E-13 5.550E-10 ETOT 9 -8.5852345111922 -1.351E-11 1.261E-13 3.681E-11 ETOT 10 -8.5852345111915 7.496E-13 9.183E-15 3.773E-12 Computing the polarization (Berry phase) for reciprocal vector: 0.50000 0.00000 0.00000 (in reduced coordinates) -0.04748 0.04748 0.04748 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Summary of the results Electronic Berry phase 1.664716694E-02 Ionic phase -7.471509972E-01 Total phase -7.305038302E-01 Remapping in [-1,1] -7.305038302E-01 Polarization -1.521476045E-02 (a.u. of charge)/bohr^2 Polarization -8.705088902E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.50000 0.00000 (in reduced coordinates) 0.04748 -0.04748 0.04748 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Summary of the results Electronic Berry phase 1.811437704E-02 Ionic phase -7.528490028E-01 Total phase -7.347346258E-01 Remapping in [-1,1] -7.347346258E-01 Polarization -1.530287846E-02 (a.u. of charge)/bohr^2 Polarization -8.755505409E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.50000 (in reduced coordinates) 0.04748 0.04748 -0.04748 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Summary of the results Electronic Berry phase 1.811437720E-02 Ionic phase -7.528490028E-01 Total phase -7.347346256E-01 Remapping in [-1,1] -7.347346256E-01 Polarization -1.530287845E-02 (a.u. of charge)/bohr^2 Polarization -8.755505407E-01 C/m^2 Polarization in cartesian coordinates (a.u.): (the sum of the electronic and ionic Berry phase has been folded into [-1, 1]) Electronic berry phase: 0.653471504E-03 0.627006890E-03 0.627006887E-03 ...includes PAW on-site term: 0.324019304E-07 0.000000000E+00 0.000000000E+00 Ionic: -0.271588345E-01 -0.270560574E-01 -0.270560574E-01 Total: -0.265053630E-01 -0.264290506E-01 -0.264290506E-01 Polarization in cartesian coordinates (C/m^2): (the sum of the electronic and ionic Berry phase has been folded into [-1, 1]) Electronic berry phase: 0.373882162E-01 0.358740497E-01 0.358740495E-01 ...includes PAW on-site term: 0.185386872E-05 0.000000000E+00 0.000000000E+00 Ionic: -0.155388624E+01 -0.154800587E+01 -0.154800587E+01 Total: -0.151649802E+01 -0.151213182E+01 -0.151213182E+01 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.62545385E-04 sigma(3 2)= 6.44134186E-06 sigma(2 2)= -1.62603025E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.62603025E-04 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 10 was not enough SCF cycles to converge; density residual= 3.773E-12 exceeds tolvrs= 1.000E-20 --- !ResultsGS iteration_state: {dtset: 13, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.2650000, 5.2650000, ] - [ 5.2650000, 0.0000000, 5.2650000, ] - [ 5.2650000, 5.2650000, 0.0000000, ] lattice_lengths: [ 7.44583, 7.44583, 7.44583, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.9189397E+02 convergence: {deltae: 7.496E-13, res2: 3.773E-12, residm: 9.183E-15, diffor: null, } etotal : -8.58523451E+00 entropy : 0.00000000E+00 fermie : 8.25335759E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.62545385E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -1.62603025E-04, 6.44134186E-06, ] - [ 0.00000000E+00, 6.44134186E-06, -1.62603025E-04, ] pressure_GPa: 4.7834E+00 xred : - [ 9.4967E-04, -9.4967E-04, -9.4967E-04, Al] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As] cartesian_forces: # hartree/bohr - [ 1.08308539E-03, 2.66043689E-20, -2.66043689E-20, ] - [ -1.08308539E-03, -2.66043689E-20, 2.66043689E-20, ] force_length_stats: {min: 1.08308539E-03, max: 1.08308539E-03, mean: 1.08308539E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.01467 0.98219451 2 2.20863 3.19832652 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = -0.941484178075465 Compensation charge over fine fft grid = -0.941466084687335 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.35140 0.00184 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00184 12.94122 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.07809 -0.00000 0.00000 -0.01112 0.00000 0.00000 0.00000 0.00000 -0.00000 0.07809 0.00000 0.00000 -0.01112 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.01112 0.00000 -0.00001 0.10126 0.00000 -0.00000 0.00003 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126 Atom # 2 0.26000 -0.05539 0.00000 0.00000 0.00002 0.00000 0.00000 0.00004 -0.05539 1.29654 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.03869 -0.00001 0.00000 -0.00675 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.03869 0.00000 -0.00002 -0.00675 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.00675 -0.00002 0.00000 -0.15538 -0.00007 0.00000 0.00000 0.00000 -0.00002 -0.00675 0.00000 -0.00007 -0.15538 0.00000 0.00004 0.00002 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538 Augmentation waves occupancies Rhoij: Atom # 1 1.24887 0.00274 0.00000 0.00000 -0.00215 0.00000 0.00000 0.00005 0.00274 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89492 -0.00397 0.00000 -0.01067 0.00007 0.00000 0.00000 0.00000 -0.00397 0.89492 0.00000 0.00007 -0.01067 0.00000 -0.00215 0.00000 0.00000 0.00000 0.89489 0.00000 0.00000 -0.01067 0.00000 0.00000 -0.01067 0.00007 0.00000 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00007 -0.01067 0.00000 -0.00000 0.00017 0.00000 0.00005 0.00000 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017 Atom # 2 1.76120 0.02611 0.00000 0.00000 0.00029 0.00000 0.00000 0.00006 0.02611 0.00072 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.94714 0.00019 0.00000 0.04995 -0.00007 0.00000 0.00000 0.00000 0.00019 0.94714 0.00000 -0.00007 0.04995 0.00000 0.00029 0.00004 0.00000 0.00000 0.94714 0.00000 0.00000 0.04995 0.00000 0.00000 0.04995 -0.00007 0.00000 0.00277 -0.00001 0.00000 0.00000 0.00000 -0.00007 0.04995 0.00000 -0.00001 0.00277 0.00000 0.00006 0.00000 0.00000 0.00000 0.04995 0.00000 0.00000 0.00277 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 33.875E-16; max= 91.834E-16 reduced coordinates (array xred) for 2 atoms 0.000949667616 -0.000949667616 -0.000949667616 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 4.6561E-03; max dE/dt= 5.6677E-03; dE/dt below (all hartree) 1 0.000000000000 -0.005737214087 -0.005737214087 2 0.000000000000 0.005667675098 0.005667675098 cartesian coordinates (angstrom) at end: 1 -0.00529177208590 0.00000000000000 -0.00000000000000 2 1.39305900161317 1.39305900161317 1.39305900161317 cartesian forces (hartree/bohr) at end: 1 0.00108308539265 0.00000000000000 -0.00000000000000 2 -0.00108308539265 -0.00000000000000 0.00000000000000 frms,max,avg= 6.2531964E-04 1.0830854E-03 6.604E-06 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.05569448550347 0.00000000000000 -0.00000000000000 2 -0.05569448550347 -0.00000000000000 0.00000000000000 frms,max,avg= 3.2155226E-02 5.5694486E-02 3.396E-04 0.000E+00 0.000E+00 e/A length scales= 10.530000000000 10.530000000000 10.530000000000 bohr = 5.572236006453 5.572236006453 5.572236006453 angstroms prteigrs : about to open file t42o_DS13_EIG Fermi (or HOMO) energy (hartree) = 0.08253 Average Vxc (hartree)= -0.33066 Eigenvalues (hartree) for nkpt= 32 k points: kpt# 1, nband= 4, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord) -0.27290 -0.09255 -0.00642 0.03738 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 13, } comment : Components of total free energy in Hartree kinetic : 3.47975315527552E+00 hartree : 7.72879495178545E-01 xc : -2.69143761226511E+00 Ewald energy : -8.54430973213864E+00 psp_core : 7.25428932010496E-01 local_psp : -2.38445642362641E+00 spherical_terms : 5.69063365299525E-02 total_energy : -8.58523584903565E+00 total_energy_eV : -2.33616148216742E+02 ... --- !EnergyTermsDC iteration_state : {dtset: 13, } comment : '"Double-counting" decomposition of free energy' band_energy : -5.92110124187215E-01 Ewald energy : -8.54430973213864E+00 psp_core : 7.25428932010496E-01 xc_dc : -2.54958054317886E-01 spherical_terms : 8.07144674417584E-02 total_energy_dc : -8.58523451119149E+00 total_energy_dc_eV : -2.33616111812151E+02 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.62545385E-04 sigma(3 2)= 6.44134186E-06 sigma(2 2)= -1.62603025E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.62603025E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 4.7834E+00 GPa] - sigma(1 1)= -4.78224954E+00 sigma(3 2)= 1.89510788E-01 - sigma(2 2)= -4.78394535E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -4.78394535E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 21 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 21, } dimensions: {natom: 2, nkpt: 16, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 138, } cutoff_energies: {ecut: 4.0, pawecutdg: 8.0, } 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: 17, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7 Citation for XC functional: J.P.Perdew and Y.Wang, PRB 45, 13244 (1992) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.2650000 5.2650000 G(1)= -0.0949668 0.0949668 0.0949668 R(2)= 5.2650000 0.0000000 5.2650000 G(2)= 0.0949668 -0.0949668 0.0949668 R(3)= 5.2650000 5.2650000 0.0000000 G(3)= 0.0949668 0.0949668 -0.0949668 Unit cell volume ucvol= 2.9189397E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 4.410 => boxcut(ratio)= 2.27312 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 5.696695 Hartrees makes boxcut=2 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20 ecut(hartree)= 8.820 => boxcut(ratio)= 2.00917 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 132.000 131.955 initberry: for direction 1, nkstr = 2, nstr = 16 initberry: for direction 2, nkstr = 2, nstr = 16 initberry: for direction 3, nkstr = 2, nstr = 16 ================================================================================ --- !BeginCycle iteration_state: {dtset: 21, } solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-20, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -8.5912957025166 -8.591E+00 7.644E-03 3.968E-01 ETOT 2 -8.5865173967085 4.778E-03 9.625E-07 5.128E-02 ETOT 3 -8.5852368672952 1.281E-03 2.787E-06 1.389E-03 ETOT 4 -8.5852358864476 9.808E-07 1.853E-08 1.107E-04 ETOT 5 -8.5852399679780 -4.082E-06 8.103E-10 2.074E-06 ETOT 6 -8.5852399667150 1.263E-09 3.613E-10 2.214E-07 ETOT 7 -8.5852399595512 7.164E-09 1.881E-11 4.663E-09 ETOT 8 -8.5852399596338 -8.255E-11 2.761E-14 4.087E-10 ETOT 9 -8.5852399596462 -1.241E-11 1.223E-14 2.903E-11 ETOT 10 -8.5852399596441 2.057E-12 4.343E-15 4.337E-13 Computing the polarization (Berry phase) for reciprocal vector: 0.50000 0.00000 0.00000 (in reduced coordinates) -0.04748 0.04748 0.04748 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Summary of the results Electronic Berry phase 1.737899290E-02 Ionic phase -7.500000000E-01 Total phase -7.326210071E-01 Remapping in [-1,1] -7.326210071E-01 Polarization -1.525885651E-02 (a.u. of charge)/bohr^2 Polarization -8.730318356E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.50000 0.00000 (in reduced coordinates) 0.04748 -0.04748 0.04748 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Summary of the results Electronic Berry phase 1.737899292E-02 Ionic phase -7.500000000E-01 Total phase -7.326210071E-01 Remapping in [-1,1] -7.326210071E-01 Polarization -1.525885651E-02 (a.u. of charge)/bohr^2 Polarization -8.730318356E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.50000 (in reduced coordinates) 0.04748 0.04748 -0.04748 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Summary of the results Electronic Berry phase 1.737899291E-02 Ionic phase -7.500000000E-01 Total phase -7.326210071E-01 Remapping in [-1,1] -7.326210071E-01 Polarization -1.525885651E-02 (a.u. of charge)/bohr^2 Polarization -8.730318356E-01 C/m^2 Polarization in cartesian coordinates (a.u.): (the sum of the electronic and ionic Berry phase has been folded into [-1, 1]) Electronic berry phase: 0.626942708E-03 0.626942707E-03 0.626942707E-03 ...includes PAW on-site term: 0.000000000E+00 0.000000000E+00 0.000000000E+00 Ionic: -0.270560574E-01 -0.270560574E-01 -0.270560574E-01 Total: -0.264291147E-01 -0.264291147E-01 -0.264291147E-01 Polarization in cartesian coordinates (C/m^2): (the sum of the electronic and ionic Berry phase has been folded into [-1, 1]) Electronic berry phase: 0.358703775E-01 0.358703775E-01 0.358703775E-01 ...includes PAW on-site term: 0.000000000E+00 0.000000000E+00 0.000000000E+00 Ionic: -0.154800587E+01 -0.154800587E+01 -0.154800587E+01 Total: -0.151213550E+01 -0.151213550E+01 -0.151213550E+01 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.62563927E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.62563927E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.62563927E-04 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 10 was not enough SCF cycles to converge; density residual= 4.337E-13 exceeds tolvrs= 1.000E-20 --- !ResultsGS iteration_state: {dtset: 21, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.2650000, 5.2650000, ] - [ 5.2650000, 0.0000000, 5.2650000, ] - [ 5.2650000, 5.2650000, 0.0000000, ] lattice_lengths: [ 7.44583, 7.44583, 7.44583, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.9189397E+02 convergence: {deltae: 2.057E-12, res2: 4.337E-13, residm: 4.343E-15, diffor: null, } etotal : -8.58523996E+00 entropy : 0.00000000E+00 fermie : 8.20644366E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.62563927E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -1.62563927E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -1.62563927E-04, ] pressure_GPa: 4.7828E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As] cartesian_forces: # hartree/bohr - [ -3.99549683E-31, -3.99549683E-31, 2.79684778E-30, ] - [ 3.99549683E-31, 3.99549683E-31, -2.79684778E-30, ] force_length_stats: {min: 2.85335546E-30, max: 2.85335546E-30, mean: 2.85335546E-30, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.01467 0.98221038 2 2.20863 3.19831781 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = -0.941483776409959 Compensation charge over fine fft grid = -0.941464445528182 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.35140 0.00184 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00184 12.94122 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112 0.00000 0.00000 0.00000 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112 0.00000 0.00000 0.00000 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126 Atom # 2 0.26000 -0.05539 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05539 1.29654 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538 Augmentation waves occupancies Rhoij: Atom # 1 1.24886 0.00274 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00274 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89491 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00000 0.00000 0.00000 0.89491 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00000 0.00000 0.00000 0.89491 0.00000 0.00000 -0.01067 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017 Atom # 2 1.76119 0.02611 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02611 0.00072 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.94714 0.00000 0.00000 0.04995 0.00000 0.00000 0.00000 0.00000 0.00000 0.94714 0.00000 0.00000 0.04995 0.00000 0.00000 0.00000 0.00000 0.00000 0.94714 0.00000 0.00000 0.04995 0.00000 0.00000 0.04995 0.00000 0.00000 0.00277 0.00000 0.00000 0.00000 0.00000 0.00000 0.04995 0.00000 0.00000 0.00277 0.00000 0.00000 0.00000 0.00000 0.00000 0.04995 0.00000 0.00000 0.00277 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 15.598E-16; max= 43.428E-16 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 1.7850E-29; max dE/dt= 3.3658E-29; 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 1.39305900161317 1.39305900161317 1.39305900161317 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 1.6473855E-30 2.7968478E-30 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= 8.4711964E-29 1.4381968E-28 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.530000000000 10.530000000000 10.530000000000 bohr = 5.572236006453 5.572236006453 5.572236006453 angstroms prteigrs : about to open file t42o_DS21_EIG Fermi (or HOMO) energy (hartree) = 0.08206 Average Vxc (hartree)= -0.33066 Eigenvalues (hartree) for nkpt= 16 k points: kpt# 1, nband= 4, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord) -0.27294 -0.09227 -0.00669 0.03741 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 21, } comment : Components of total free energy in Hartree kinetic : 3.47974722977651E+00 hartree : 7.72876350027107E-01 xc : -2.69143662295570E+00 Ewald energy : -8.54432049481056E+00 psp_core : 7.25428932010496E-01 local_psp : -2.38444209398106E+00 spherical_terms : 5.69061104823307E-02 total_energy : -8.58524058945087E+00 total_energy_eV : -2.33616277210000E+02 ... --- !EnergyTermsDC iteration_state : {dtset: 21, } comment : '"Double-counting" decomposition of free energy' band_energy : -5.92108041450146E-01 Ewald energy : -8.54432049481056E+00 psp_core : 7.25428932010496E-01 xc_dc : -2.54955041977227E-01 spherical_terms : 8.07146865832877E-02 total_energy_dc : -8.58523995964415E+00 total_energy_dc_eV : -2.33616260072088E+02 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.62563927E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.62563927E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.62563927E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 4.7828E+00 GPa] - sigma(1 1)= -4.78279505E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -4.78279505E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -4.78279505E+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: 16, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 138, } cutoff_energies: {ecut: 4.0, pawecutdg: 8.0, } 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: 17, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7 Citation for XC functional: J.P.Perdew and Y.Wang, PRB 45, 13244 (1992) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.2650000 5.2650000 G(1)= -0.0949668 0.0949668 0.0949668 R(2)= 5.2650000 0.0000000 5.2650000 G(2)= 0.0949668 -0.0949668 0.0949668 R(3)= 5.2650000 5.2650000 0.0000000 G(3)= 0.0949668 0.0949668 -0.0949668 Unit cell volume ucvol= 2.9189397E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 4.410 => boxcut(ratio)= 2.27312 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 5.696695 Hartrees makes boxcut=2 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20 ecut(hartree)= 8.820 => boxcut(ratio)= 2.00917 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 132.000 131.955 initberry: for direction 1, nkstr = 2, nstr = 16 initberry: for direction 2, nkstr = 2, nstr = 16 initberry: for direction 3, nkstr = 2, nstr = 16 ================================================================================ --- !BeginCycle iteration_state: {dtset: 22, } solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-20, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -8.5913143176029 -8.591E+00 7.637E-03 3.970E-01 ETOT 2 -8.5865155864922 4.799E-03 5.844E-07 5.138E-02 ETOT 3 -8.5852316324457 1.284E-03 3.011E-06 1.404E-03 ETOT 4 -8.5852303691755 1.263E-06 2.019E-08 1.153E-04 ETOT 5 -8.5852345064901 -4.137E-06 3.373E-09 2.331E-06 ETOT 6 -8.5852345102061 -3.716E-09 4.549E-10 1.904E-07 ETOT 7 -8.5852345111074 -9.013E-10 1.752E-11 6.165E-09 ETOT 8 -8.5852345111806 -7.315E-11 9.102E-13 6.841E-10 ETOT 9 -8.5852345111910 -1.044E-11 3.027E-13 4.463E-11 ETOT 10 -8.5852345111916 -6.146E-13 1.232E-14 6.546E-12 Computing the polarization (Berry phase) for reciprocal vector: 0.50000 0.00000 0.00000 (in reduced coordinates) -0.04748 0.04748 0.04748 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Summary of the results Electronic Berry phase 1.811431900E-02 Ionic phase -7.528490028E-01 Total phase -7.347346838E-01 Remapping in [-1,1] -7.347346838E-01 Polarization -1.530287967E-02 (a.u. of charge)/bohr^2 Polarization -8.755506101E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.50000 0.00000 (in reduced coordinates) 0.04748 -0.04748 0.04748 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Summary of the results Electronic Berry phase 1.664722776E-02 Ionic phase -7.471509972E-01 Total phase -7.305037694E-01 Remapping in [-1,1] -7.305037694E-01 Polarization -1.521475918E-02 (a.u. of charge)/bohr^2 Polarization -8.705088177E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.50000 (in reduced coordinates) 0.04748 0.04748 -0.04748 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Summary of the results Electronic Berry phase 1.664722778E-02 Ionic phase -7.471509972E-01 Total phase -7.305037694E-01 Remapping in [-1,1] -7.305037694E-01 Polarization -1.521475918E-02 (a.u. of charge)/bohr^2 Polarization -8.705088177E-01 C/m^2 Polarization in cartesian coordinates (a.u.): (the sum of the electronic and ionic Berry phase has been folded into [-1, 1]) Electronic berry phase: 0.600544468E-03 0.627006938E-03 0.627006937E-03 ...includes PAW on-site term: -0.319619058E-07 0.000000000E+00 0.000000000E+00 Ionic: -0.269532804E-01 -0.270560574E-01 -0.270560574E-01 Total: -0.263527359E-01 -0.264290505E-01 -0.264290505E-01 Polarization in cartesian coordinates (C/m^2): (the sum of the electronic and ionic Berry phase has been folded into [-1, 1]) Electronic berry phase: 0.343600085E-01 0.358740524E-01 0.358740524E-01 ...includes PAW on-site term: -0.182869281E-05 0.000000000E+00 0.000000000E+00 Ionic: -0.154212551E+01 -0.154800587E+01 -0.154800587E+01 Total: -0.150776550E+01 -0.151213182E+01 -0.151213182E+01 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.62545540E-04 sigma(3 2)= -6.44043567E-06 sigma(2 2)= -1.62603180E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.62603180E-04 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 10 was not enough SCF cycles to converge; density residual= 6.546E-12 exceeds tolvrs= 1.000E-20 --- !ResultsGS iteration_state: {dtset: 22, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.2650000, 5.2650000, ] - [ 5.2650000, 0.0000000, 5.2650000, ] - [ 5.2650000, 5.2650000, 0.0000000, ] lattice_lengths: [ 7.44583, 7.44583, 7.44583, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.9189397E+02 convergence: {deltae: -6.146E-13, res2: 6.546E-12, residm: 1.232E-14, diffor: null, } etotal : -8.58523451E+00 entropy : 0.00000000E+00 fermie : 8.25336008E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.62545540E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -1.62603180E-04, -6.44043567E-06, ] - [ 0.00000000E+00, -6.44043567E-06, -1.62603180E-04, ] pressure_GPa: 4.7834E+00 xred : - [ -9.4967E-04, 9.4967E-04, 9.4967E-04, Al] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As] cartesian_forces: # hartree/bohr - [ -1.08302361E-03, -1.47925055E-21, 1.47925055E-21, ] - [ 1.08302361E-03, 1.47925055E-21, -1.47925055E-21, ] force_length_stats: {min: 1.08302361E-03, max: 1.08302361E-03, mean: 1.08302361E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.01467 0.98219446 2 2.20863 3.19832654 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = -0.941483988606029 Compensation charge over fine fft grid = -0.941466066778963 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.35140 0.00184 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00184 12.94122 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112 -0.00000 0.00000 0.00000 0.00000 0.00000 0.07809 0.00000 -0.00000 -0.01112 0.00000 0.00001 0.00001 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112 0.00000 0.00000 -0.01112 -0.00000 0.00000 0.10126 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.01112 0.00000 0.00001 0.10126 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126 Atom # 2 0.26000 -0.05539 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00004 -0.05539 1.29654 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.03869 0.00001 0.00000 -0.00675 0.00002 0.00000 0.00000 0.00000 0.00001 -0.03869 0.00000 0.00002 -0.00675 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.00675 0.00002 0.00000 -0.15538 0.00007 0.00000 0.00000 0.00000 0.00002 -0.00675 0.00000 0.00007 -0.15538 0.00000 -0.00004 -0.00002 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538 Augmentation waves occupancies Rhoij: Atom # 1 1.24887 0.00274 0.00000 0.00000 0.00215 0.00000 0.00000 -0.00005 0.00274 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.89492 0.00397 0.00000 -0.01067 -0.00007 0.00000 0.00000 0.00000 0.00397 0.89492 0.00000 -0.00007 -0.01067 0.00000 0.00215 -0.00000 0.00000 0.00000 0.89489 0.00000 0.00000 -0.01067 0.00000 0.00000 -0.01067 -0.00007 0.00000 0.00017 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.01067 0.00000 0.00000 0.00017 0.00000 -0.00005 -0.00000 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017 Atom # 2 1.76120 0.02611 0.00000 0.00000 -0.00029 0.00000 0.00000 -0.00006 0.02611 0.00072 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00000 0.00000 0.00000 0.94714 -0.00019 0.00000 0.04995 0.00007 0.00000 0.00000 0.00000 -0.00019 0.94714 0.00000 0.00007 0.04995 0.00000 -0.00029 -0.00004 0.00000 0.00000 0.94714 0.00000 0.00000 0.04995 0.00000 0.00000 0.04995 0.00007 0.00000 0.00277 0.00001 0.00000 0.00000 0.00000 0.00007 0.04995 0.00000 0.00001 0.00277 0.00000 -0.00006 -0.00000 0.00000 0.00000 0.04995 0.00000 0.00000 0.00277 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 45.769E-16; max= 12.318E-15 reduced coordinates (array xred) for 2 atoms -0.000949667616 0.000949667616 0.000949667616 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 4.6558E-03; max dE/dt= 5.7367E-03; dE/dt below (all hartree) 1 0.000000000000 0.005736673994 0.005736673994 2 0.000000000000 -0.005667564585 -0.005667564585 cartesian coordinates (angstrom) at end: 1 0.00529177208590 -0.00000000000000 0.00000000000000 2 1.39305900161317 1.39305900161317 1.39305900161317 cartesian forces (hartree/bohr) at end: 1 -0.00108302360672 -0.00000000000000 0.00000000000000 2 0.00108302360672 0.00000000000000 -0.00000000000000 frms,max,avg= 6.2528397E-04 1.0830236E-03 -6.563E-06 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.05569130834340 -0.00000000000000 0.00000000000000 2 0.05569130834340 0.00000000000000 -0.00000000000000 frms,max,avg= 3.2153392E-02 5.5691308E-02 -3.375E-04 0.000E+00 0.000E+00 e/A length scales= 10.530000000000 10.530000000000 10.530000000000 bohr = 5.572236006453 5.572236006453 5.572236006453 angstroms prteigrs : about to open file t42o_DS22_EIG Fermi (or HOMO) energy (hartree) = 0.08253 Average Vxc (hartree)= -0.33066 Eigenvalues (hartree) for nkpt= 16 k points: kpt# 1, nband= 4, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord) -0.27299 -0.09199 -0.00696 0.03743 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 22, } comment : Components of total free energy in Hartree kinetic : 3.47975313418078E+00 hartree : 7.72879587120310E-01 xc : -2.69143765933420E+00 Ewald energy : -8.54430973213864E+00 psp_core : 7.25428932010496E-01 local_psp : -2.38445654876023E+00 spherical_terms : 5.69064333859237E-02 total_energy : -8.58523585353557E+00 total_energy_eV : -2.33616148339191E+02 ... --- !EnergyTermsDC iteration_state : {dtset: 22, } comment : '"Double-counting" decomposition of free energy' band_energy : -5.92110049085718E-01 Ewald energy : -8.54430973213864E+00 psp_core : 7.25428932010496E-01 xc_dc : -2.54958130057175E-01 spherical_terms : 8.07144680794127E-02 total_energy_dc : -8.58523451119163E+00 total_energy_dc_eV : -2.33616111812155E+02 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.62545540E-04 sigma(3 2)= -6.44043567E-06 sigma(2 2)= -1.62603180E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.62603180E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 4.7834E+00 GPa] - sigma(1 1)= -4.78225410E+00 sigma(3 2)= -1.89484127E-01 - sigma(2 2)= -4.78394990E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -4.78394990E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 23 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 23, } dimensions: {natom: 2, nkpt: 16, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 138, } cutoff_energies: {ecut: 4.0, pawecutdg: 8.0, } 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: 17, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7 Citation for XC functional: J.P.Perdew and Y.Wang, PRB 45, 13244 (1992) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.2650000 5.2650000 G(1)= -0.0949668 0.0949668 0.0949668 R(2)= 5.2650000 0.0000000 5.2650000 G(2)= 0.0949668 -0.0949668 0.0949668 R(3)= 5.2650000 5.2650000 0.0000000 G(3)= 0.0949668 0.0949668 -0.0949668 Unit cell volume ucvol= 2.9189397E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 4.410 => boxcut(ratio)= 2.27312 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 5.696695 Hartrees makes boxcut=2 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20 ecut(hartree)= 8.820 => boxcut(ratio)= 2.00917 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 132.000 131.955 initberry: for direction 1, nkstr = 2, nstr = 16 initberry: for direction 2, nkstr = 2, nstr = 16 initberry: for direction 3, nkstr = 2, nstr = 16 ================================================================================ --- !BeginCycle iteration_state: {dtset: 23, } solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-20, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -8.5912642412866 -8.591E+00 7.651E-03 3.971E-01 ETOT 2 -8.5865144605714 4.750E-03 1.099E-06 5.135E-02 ETOT 3 -8.5852316526893 1.283E-03 2.997E-06 1.405E-03 ETOT 4 -8.5852303731502 1.280E-06 2.012E-08 1.149E-04 ETOT 5 -8.5852345063293 -4.133E-06 2.865E-09 2.321E-06 ETOT 6 -8.5852345102952 -3.966E-09 4.244E-10 1.860E-07 ETOT 7 -8.5852345111052 -8.100E-10 1.627E-11 5.824E-09 ETOT 8 -8.5852345111799 -7.466E-11 7.940E-13 6.392E-10 ETOT 9 -8.5852345111911 -1.125E-11 2.423E-13 3.931E-11 ETOT 10 -8.5852345111915 -3.713E-13 1.086E-14 5.626E-12 Computing the polarization (Berry phase) for reciprocal vector: 0.50000 0.00000 0.00000 (in reduced coordinates) -0.04748 0.04748 0.04748 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Summary of the results Electronic Berry phase 1.664713028E-02 Ionic phase -7.471509972E-01 Total phase -7.305038669E-01 Remapping in [-1,1] -7.305038669E-01 Polarization -1.521476121E-02 (a.u. of charge)/bohr^2 Polarization -8.705089338E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.50000 0.00000 (in reduced coordinates) 0.04748 -0.04748 0.04748 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Summary of the results Electronic Berry phase 1.811441611E-02 Ionic phase -7.528490028E-01 Total phase -7.347345867E-01 Remapping in [-1,1] -7.347345867E-01 Polarization -1.530287764E-02 (a.u. of charge)/bohr^2 Polarization -8.755504943E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.50000 (in reduced coordinates) 0.04748 0.04748 -0.04748 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Summary of the results Electronic Berry phase 1.811441615E-02 Ionic phase -7.528490028E-01 Total phase -7.347345867E-01 Remapping in [-1,1] -7.347345867E-01 Polarization -1.530287764E-02 (a.u. of charge)/bohr^2 Polarization -8.755504943E-01 C/m^2 Polarization in cartesian coordinates (a.u.): (the sum of the electronic and ionic Berry phase has been folded into [-1, 1]) Electronic berry phase: 0.653472911E-03 0.627006931E-03 0.627006931E-03 ...includes PAW on-site term: 0.324475798E-07 0.000000000E+00 0.000000000E+00 Ionic: -0.271588345E-01 -0.270560574E-01 -0.270560574E-01 Total: -0.265053616E-01 -0.264290505E-01 -0.264290505E-01 Polarization in cartesian coordinates (C/m^2): (the sum of the electronic and ionic Berry phase has been folded into [-1, 1]) Electronic berry phase: 0.373882967E-01 0.358740520E-01 0.358740520E-01 ...includes PAW on-site term: 0.185648054E-05 0.000000000E+00 0.000000000E+00 Ionic: -0.155388624E+01 -0.154800587E+01 -0.154800587E+01 Total: -0.151649794E+01 -0.151213182E+01 -0.151213182E+01 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.62545516E-04 sigma(3 2)= 6.44152976E-06 sigma(2 2)= -1.62603159E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.62603159E-04 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 10 was not enough SCF cycles to converge; density residual= 5.626E-12 exceeds tolvrs= 1.000E-20 --- !ResultsGS iteration_state: {dtset: 23, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.2650000, 5.2650000, ] - [ 5.2650000, 0.0000000, 5.2650000, ] - [ 5.2650000, 5.2650000, 0.0000000, ] lattice_lengths: [ 7.44583, 7.44583, 7.44583, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.9189397E+02 convergence: {deltae: -3.713E-13, res2: 5.626E-12, residm: 1.086E-14, diffor: null, } etotal : -8.58523451E+00 entropy : 0.00000000E+00 fermie : 8.25335798E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.62545516E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -1.62603159E-04, 6.44152976E-06, ] - [ 0.00000000E+00, 6.44152976E-06, -1.62603159E-04, ] pressure_GPa: 4.7834E+00 xred : - [ 9.4967E-04, -9.4967E-04, -9.4967E-04, Al] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As] cartesian_forces: # hartree/bohr - [ 1.08310258E-03, 4.21009115E-20, -4.21009115E-20, ] - [ -1.08310258E-03, -4.21009115E-20, 4.21009115E-20, ] force_length_stats: {min: 1.08310258E-03, max: 1.08310258E-03, mean: 1.08310258E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.01467 0.98219446 2 2.20863 3.19832655 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = -0.941484035689101 Compensation charge over fine fft grid = -0.941466074297700 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.35140 0.00184 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00184 12.94122 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.07809 -0.00000 0.00000 -0.01112 0.00000 0.00000 0.00000 0.00000 -0.00000 0.07809 0.00000 0.00000 -0.01112 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.01112 0.00000 -0.00001 0.10126 0.00000 -0.00000 0.00003 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126 Atom # 2 0.26000 -0.05539 0.00000 0.00000 0.00002 0.00000 0.00000 0.00004 -0.05539 1.29654 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.03869 -0.00001 0.00000 -0.00675 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.03869 0.00000 -0.00002 -0.00675 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.00675 -0.00002 0.00000 -0.15538 -0.00007 0.00000 0.00000 0.00000 -0.00002 -0.00675 0.00000 -0.00007 -0.15538 0.00000 0.00004 0.00002 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538 Augmentation waves occupancies Rhoij: Atom # 1 1.24887 0.00274 0.00000 0.00000 -0.00215 0.00000 0.00000 0.00005 0.00274 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89492 -0.00397 0.00000 -0.01067 0.00007 0.00000 0.00000 0.00000 -0.00397 0.89492 0.00000 0.00007 -0.01067 0.00000 -0.00215 0.00000 0.00000 0.00000 0.89489 0.00000 0.00000 -0.01067 0.00000 0.00000 -0.01067 0.00007 0.00000 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00007 -0.01067 0.00000 -0.00000 0.00017 0.00000 0.00005 0.00000 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017 Atom # 2 1.76120 0.02611 0.00000 0.00000 0.00029 0.00000 0.00000 0.00006 0.02611 0.00072 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.94714 0.00019 0.00000 0.04995 -0.00007 0.00000 0.00000 0.00000 0.00019 0.94714 0.00000 -0.00007 0.04995 0.00000 0.00029 0.00004 0.00000 0.00000 0.94714 0.00000 0.00000 0.04995 0.00000 0.00000 0.04995 -0.00007 0.00000 0.00277 -0.00001 0.00000 0.00000 0.00000 -0.00007 0.04995 0.00000 -0.00001 0.00277 0.00000 0.00006 0.00000 0.00000 0.00000 0.04995 0.00000 0.00000 0.00277 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 41.717E-16; max= 10.857E-15 reduced coordinates (array xred) for 2 atoms 0.000949667616 -0.000949667616 -0.000949667616 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 4.6562E-03; max dE/dt= 5.6678E-03; dE/dt below (all hartree) 1 0.000000000000 -0.005737317415 -0.005737317415 2 0.000000000000 0.005667752759 0.005667752759 cartesian coordinates (angstrom) at end: 1 -0.00529177208590 0.00000000000000 -0.00000000000000 2 1.39305900161317 1.39305900161317 1.39305900161317 cartesian forces (hartree/bohr) at end: 1 0.00108310258062 0.00000000000000 -0.00000000000000 2 -0.00108310258062 -0.00000000000000 0.00000000000000 frms,max,avg= 6.2532957E-04 1.0831026E-03 6.606E-06 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.05569536934442 0.00000000000000 -0.00000000000000 2 -0.05569536934442 -0.00000000000000 0.00000000000000 frms,max,avg= 3.2155736E-02 5.5695369E-02 3.397E-04 0.000E+00 0.000E+00 e/A length scales= 10.530000000000 10.530000000000 10.530000000000 bohr = 5.572236006453 5.572236006453 5.572236006453 angstroms prteigrs : about to open file t42o_DS23_EIG Fermi (or HOMO) energy (hartree) = 0.08253 Average Vxc (hartree)= -0.33066 Eigenvalues (hartree) for nkpt= 16 k points: kpt# 1, nband= 4, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord) -0.27290 -0.09255 -0.00642 0.03738 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 23, } comment : Components of total free energy in Hartree kinetic : 3.47975315098749E+00 hartree : 7.72879571355079E-01 xc : -2.69143765132317E+00 Ewald energy : -8.54430973213864E+00 psp_core : 7.25428932010496E-01 local_psp : -2.38445651023035E+00 spherical_terms : 5.69064276048736E-02 total_energy : -8.58523581173422E+00 total_energy_eV : -2.33616147201718E+02 ... --- !EnergyTermsDC iteration_state : {dtset: 23, } comment : '"Double-counting" decomposition of free energy' band_energy : -5.92110064637134E-01 Ewald energy : -8.54430973213864E+00 psp_core : 7.25428932010496E-01 xc_dc : -2.54958116305768E-01 spherical_terms : 8.07144698795395E-02 total_energy_dc : -8.58523451119151E+00 total_energy_dc_eV : -2.33616111812152E+02 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.62545516E-04 sigma(3 2)= 6.44152976E-06 sigma(2 2)= -1.62603159E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.62603159E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 4.7834E+00 GPa] - sigma(1 1)= -4.78225338E+00 sigma(3 2)= 1.89516317E-01 - sigma(2 2)= -4.78394930E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -4.78394930E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 31 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 31, } dimensions: {natom: 2, nkpt: 4, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 138, } cutoff_energies: {ecut: 4.0, pawecutdg: 8.0, } 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: 17, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7 Citation for XC functional: J.P.Perdew and Y.Wang, PRB 45, 13244 (1992) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.2650000 5.2650000 G(1)= -0.0949668 0.0949668 0.0949668 R(2)= 5.2650000 0.0000000 5.2650000 G(2)= 0.0949668 -0.0949668 0.0949668 R(3)= 5.2650000 5.2650000 0.0000000 G(3)= 0.0949668 0.0949668 -0.0949668 Unit cell volume ucvol= 2.9189397E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 4.410 => boxcut(ratio)= 2.27312 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 5.696695 Hartrees makes boxcut=2 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20 ecut(hartree)= 8.820 => boxcut(ratio)= 2.00917 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 132.000 131.955 initberry: for direction 1, nkstr = 2, nstr = 16 initberry: for direction 2, nkstr = 2, nstr = 16 initberry: for direction 3, nkstr = 2, nstr = 16 ================================================================================ --- !BeginCycle iteration_state: {dtset: 31, } solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-20, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -8.5876265962150 -8.588E+00 7.159E-03 3.963E-01 ETOT 2 -8.5865507726464 1.076E-03 9.475E-07 5.154E-02 ETOT 3 -8.5852381233507 1.313E-03 3.219E-06 1.465E-03 ETOT 4 -8.5852358938402 2.230E-06 1.748E-08 1.126E-04 ETOT 5 -8.5852399244187 -4.031E-06 9.504E-10 2.470E-06 ETOT 6 -8.5852399579718 -3.355E-08 1.617E-10 1.810E-07 ETOT 7 -8.5852399595572 -1.585E-09 1.234E-11 5.334E-09 ETOT 8 -8.5852399596415 -8.431E-11 8.607E-14 6.533E-10 ETOT 9 -8.5852399596469 -5.324E-12 9.808E-15 3.418E-11 ETOT 10 -8.5852399596449 1.986E-12 5.147E-16 5.636E-13 Computing the polarization (Berry phase) for reciprocal vector: 0.50000 0.00000 0.00000 (in reduced coordinates) -0.04748 0.04748 0.04748 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Summary of the results Electronic Berry phase 1.737899368E-02 Ionic phase -7.500000000E-01 Total phase -7.326210063E-01 Remapping in [-1,1] -7.326210063E-01 Polarization -1.525885649E-02 (a.u. of charge)/bohr^2 Polarization -8.730318347E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.50000 0.00000 (in reduced coordinates) 0.04748 -0.04748 0.04748 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Summary of the results Electronic Berry phase 1.737899368E-02 Ionic phase -7.500000000E-01 Total phase -7.326210063E-01 Remapping in [-1,1] -7.326210063E-01 Polarization -1.525885649E-02 (a.u. of charge)/bohr^2 Polarization -8.730318347E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.50000 (in reduced coordinates) 0.04748 0.04748 -0.04748 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Summary of the results Electronic Berry phase 1.737899368E-02 Ionic phase -7.500000000E-01 Total phase -7.326210063E-01 Remapping in [-1,1] -7.326210063E-01 Polarization -1.525885649E-02 (a.u. of charge)/bohr^2 Polarization -8.730318347E-01 C/m^2 Polarization in cartesian coordinates (a.u.): (the sum of the electronic and ionic Berry phase has been folded into [-1, 1]) Electronic berry phase: 0.626942735E-03 0.626942735E-03 0.626942735E-03 ...includes PAW on-site term: 0.000000000E+00 0.000000000E+00 0.000000000E+00 Ionic: -0.270560574E-01 -0.270560574E-01 -0.270560574E-01 Total: -0.264291147E-01 -0.264291147E-01 -0.264291147E-01 Polarization in cartesian coordinates (C/m^2): (the sum of the electronic and ionic Berry phase has been folded into [-1, 1]) Electronic berry phase: 0.358703790E-01 0.358703790E-01 0.358703790E-01 ...includes PAW on-site term: 0.000000000E+00 0.000000000E+00 0.000000000E+00 Ionic: -0.154800587E+01 -0.154800587E+01 -0.154800587E+01 Total: -0.151213549E+01 -0.151213549E+01 -0.151213549E+01 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.62563756E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.62563756E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.62563756E-04 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 10 was not enough SCF cycles to converge; density residual= 5.636E-13 exceeds tolvrs= 1.000E-20 --- !ResultsGS iteration_state: {dtset: 31, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.2650000, 5.2650000, ] - [ 5.2650000, 0.0000000, 5.2650000, ] - [ 5.2650000, 5.2650000, 0.0000000, ] lattice_lengths: [ 7.44583, 7.44583, 7.44583, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.9189397E+02 convergence: {deltae: 1.986E-12, res2: 5.636E-13, residm: 5.147E-16, diffor: null, } etotal : -8.58523996E+00 entropy : 0.00000000E+00 fermie : 8.20644293E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.62563756E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -1.62563756E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -1.62563756E-04, ] pressure_GPa: 4.7828E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As] cartesian_forces: # hartree/bohr - [ 4.79459620E-30, -1.59819873E-30, 0.00000000E+00, ] - [ -4.79459620E-30, 1.59819873E-30, 0.00000000E+00, ] force_length_stats: {min: 5.05394815E-30, max: 5.05394815E-30, mean: 5.05394815E-30, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.01467 0.98221033 2 2.20863 3.19831793 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = -0.941483436918390 Compensation charge over fine fft grid = -0.941464451146451 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.35140 0.00184 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00184 12.94122 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112 0.00000 0.00000 0.00000 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112 0.00000 0.00000 0.00000 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126 Atom # 2 0.26000 -0.05539 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05539 1.29654 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538 Augmentation waves occupancies Rhoij: Atom # 1 1.24886 0.00274 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00274 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89491 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00000 0.00000 0.00000 0.89491 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00000 0.00000 0.00000 0.89491 0.00000 0.00000 -0.01067 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017 Atom # 2 1.76119 0.02611 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02611 0.00072 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.94714 0.00000 0.00000 0.04995 0.00000 0.00000 0.00000 0.00000 0.00000 0.94714 0.00000 0.00000 0.04995 0.00000 0.00000 0.00000 0.00000 0.00000 0.94714 0.00000 0.00000 0.04995 0.00000 0.00000 0.04995 0.00000 0.00000 0.00277 0.00000 0.00000 0.00000 0.00000 0.00000 0.04995 0.00000 0.00000 0.00277 0.00000 0.00000 0.00000 0.00000 0.00000 0.04995 0.00000 0.00000 0.00277 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 32.911E-17; max= 51.474E-17 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 2.1726E-29; max dE/dt= 3.3658E-29; 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 1.39305900161317 1.39305900161317 1.39305900161317 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 2.9178983E-30 4.7945962E-30 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= 1.5004435E-28 2.4654803E-28 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.530000000000 10.530000000000 10.530000000000 bohr = 5.572236006453 5.572236006453 5.572236006453 angstroms prteigrs : about to open file t42o_DS31_EIG Fermi (or HOMO) energy (hartree) = 0.08206 Average Vxc (hartree)= -0.33066 Eigenvalues (hartree) for nkpt= 4 k points: kpt# 1, nband= 4, wtk= 0.37500, kpt= -0.2500 0.5000 0.0000 (reduced coord) -0.27294 -0.09227 -0.00669 0.03741 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 31, } comment : Components of total free energy in Hartree kinetic : 3.47974730101367E+00 hartree : 7.72876303018388E-01 xc : -2.69143661458360E+00 Ewald energy : -8.54432049481056E+00 psp_core : 7.25428932010496E-01 local_psp : -2.38444201370505E+00 spherical_terms : 5.69062839886918E-02 total_energy : -8.58524030306796E+00 total_energy_eV : -2.33616269417125E+02 ... --- !EnergyTermsDC iteration_state : {dtset: 31, } comment : '"Double-counting" decomposition of free energy' band_energy : -5.92108078962798E-01 Ewald energy : -8.54432049481056E+00 psp_core : 7.25428932010496E-01 xc_dc : -2.54954994515355E-01 spherical_terms : 8.07146766333400E-02 total_energy_dc : -8.58523995964487E+00 total_energy_dc_eV : -2.33616260072108E+02 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.62563756E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.62563756E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.62563756E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 4.7828E+00 GPa] - sigma(1 1)= -4.78279002E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -4.78279002E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -4.78279002E+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: 12, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 138, } cutoff_energies: {ecut: 4.0, pawecutdg: 8.0, } 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: 17, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7 Citation for XC functional: J.P.Perdew and Y.Wang, PRB 45, 13244 (1992) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.2650000 5.2650000 G(1)= -0.0949668 0.0949668 0.0949668 R(2)= 5.2650000 0.0000000 5.2650000 G(2)= 0.0949668 -0.0949668 0.0949668 R(3)= 5.2650000 5.2650000 0.0000000 G(3)= 0.0949668 0.0949668 -0.0949668 Unit cell volume ucvol= 2.9189397E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 4.410 => boxcut(ratio)= 2.27312 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 5.696695 Hartrees makes boxcut=2 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20 ecut(hartree)= 8.820 => boxcut(ratio)= 2.00917 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 132.000 131.955 initberry: for direction 1, nkstr = 2, nstr = 16 initberry: for direction 2, nkstr = 2, nstr = 16 initberry: for direction 3, nkstr = 2, nstr = 16 ================================================================================ --- !BeginCycle iteration_state: {dtset: 32, } solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-20, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -8.5916000009203 -8.592E+00 7.637E-03 3.925E-01 ETOT 2 -8.5865471146118 5.053E-03 5.800E-07 5.233E-02 ETOT 3 -8.5852301581807 1.317E-03 3.113E-06 1.349E-03 ETOT 4 -8.5852304188879 -2.607E-07 1.902E-08 1.187E-04 ETOT 5 -8.5852344899863 -4.071E-06 3.267E-09 2.535E-06 ETOT 6 -8.5852345124118 -2.243E-08 3.917E-10 2.129E-07 ETOT 7 -8.5852345111160 1.296E-09 1.559E-11 5.755E-09 ETOT 8 -8.5852345111804 -6.446E-11 7.159E-13 5.990E-10 ETOT 9 -8.5852345111921 -1.165E-11 2.200E-13 4.118E-11 ETOT 10 -8.5852345111924 -2.913E-13 9.590E-15 4.806E-12 Computing the polarization (Berry phase) for reciprocal vector: 0.50000 0.00000 0.00000 (in reduced coordinates) -0.04748 0.04748 0.04748 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Summary of the results Electronic Berry phase 1.811433076E-02 Ionic phase -7.528490028E-01 Total phase -7.347346721E-01 Remapping in [-1,1] -7.347346721E-01 Polarization -1.530287942E-02 (a.u. of charge)/bohr^2 Polarization -8.755505961E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.50000 0.00000 (in reduced coordinates) 0.04748 -0.04748 0.04748 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Summary of the results Electronic Berry phase 1.664721401E-02 Ionic phase -7.471509972E-01 Total phase -7.305037831E-01 Remapping in [-1,1] -7.305037831E-01 Polarization -1.521475947E-02 (a.u. of charge)/bohr^2 Polarization -8.705088341E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.50000 (in reduced coordinates) 0.04748 0.04748 -0.04748 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Summary of the results Electronic Berry phase 1.664721401E-02 Ionic phase -7.471509972E-01 Total phase -7.305037831E-01 Remapping in [-1,1] -7.305037831E-01 Polarization -1.521475947E-02 (a.u. of charge)/bohr^2 Polarization -8.705088341E-01 C/m^2 Polarization in cartesian coordinates (a.u.): (the sum of the electronic and ionic Berry phase has been folded into [-1, 1]) Electronic berry phase: 0.600543971E-03 0.627006901E-03 0.627006901E-03 ...includes PAW on-site term: -0.320146590E-07 0.000000000E+00 0.000000000E+00 Ionic: -0.269532804E-01 -0.270560574E-01 -0.270560574E-01 Total: -0.263527364E-01 -0.264290505E-01 -0.264290505E-01 Polarization in cartesian coordinates (C/m^2): (the sum of the electronic and ionic Berry phase has been folded into [-1, 1]) Electronic berry phase: 0.343599801E-01 0.358740503E-01 0.358740503E-01 ...includes PAW on-site term: -0.183171108E-05 0.000000000E+00 0.000000000E+00 Ionic: -0.154212551E+01 -0.154800587E+01 -0.154800587E+01 Total: -0.150776553E+01 -0.151213182E+01 -0.151213182E+01 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.62545537E-04 sigma(3 2)= -6.44055896E-06 sigma(2 2)= -1.62603170E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.62603170E-04 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 10 was not enough SCF cycles to converge; density residual= 4.806E-12 exceeds tolvrs= 1.000E-20 --- !ResultsGS iteration_state: {dtset: 32, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.2650000, 5.2650000, ] - [ 5.2650000, 0.0000000, 5.2650000, ] - [ 5.2650000, 5.2650000, 0.0000000, ] lattice_lengths: [ 7.44583, 7.44583, 7.44583, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.9189397E+02 convergence: {deltae: -2.913E-13, res2: 4.806E-12, residm: 9.590E-15, diffor: null, } etotal : -8.58523451E+00 entropy : 0.00000000E+00 fermie : 8.25335966E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.62545537E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -1.62603170E-04, -6.44055896E-06, ] - [ 0.00000000E+00, -6.44055896E-06, -1.62603170E-04, ] pressure_GPa: 4.7834E+00 xred : - [ -9.4967E-04, 9.4967E-04, 9.4967E-04, Al] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As] cartesian_forces: # hartree/bohr - [ -1.08303393E-03, -6.41841723E-20, 6.41841723E-20, ] - [ 1.08303393E-03, 6.41841723E-20, -6.41841723E-20, ] force_length_stats: {min: 1.08303393E-03, max: 1.08303393E-03, mean: 1.08303393E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.01467 0.98219446 2 2.20863 3.19832656 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = -0.941484079834122 Compensation charge over fine fft grid = -0.941466080404082 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.35140 0.00184 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00184 12.94122 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112 -0.00000 0.00000 0.00000 0.00000 0.00000 0.07809 0.00000 -0.00000 -0.01112 0.00000 0.00001 0.00001 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112 0.00000 0.00000 -0.01112 -0.00000 0.00000 0.10126 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.01112 0.00000 0.00001 0.10126 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126 Atom # 2 0.26000 -0.05539 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00004 -0.05539 1.29654 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.03869 0.00001 0.00000 -0.00675 0.00002 0.00000 0.00000 0.00000 0.00001 -0.03869 0.00000 0.00002 -0.00675 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.00675 0.00002 0.00000 -0.15538 0.00007 0.00000 0.00000 0.00000 0.00002 -0.00675 0.00000 0.00007 -0.15538 0.00000 -0.00004 -0.00002 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538 Augmentation waves occupancies Rhoij: Atom # 1 1.24887 0.00274 0.00000 0.00000 0.00215 0.00000 0.00000 -0.00005 0.00274 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.89492 0.00397 0.00000 -0.01067 -0.00007 0.00000 0.00000 0.00000 0.00397 0.89492 0.00000 -0.00007 -0.01067 0.00000 0.00215 -0.00000 0.00000 0.00000 0.89489 0.00000 0.00000 -0.01067 0.00000 0.00000 -0.01067 -0.00007 0.00000 0.00017 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.01067 0.00000 0.00000 0.00017 0.00000 -0.00005 -0.00000 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017 Atom # 2 1.76120 0.02611 0.00000 0.00000 -0.00029 0.00000 0.00000 -0.00006 0.02611 0.00072 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00000 0.00000 0.00000 0.94714 -0.00019 0.00000 0.04995 0.00007 0.00000 0.00000 0.00000 -0.00019 0.94714 0.00000 0.00007 0.04995 0.00000 -0.00029 -0.00004 0.00000 0.00000 0.94714 0.00000 0.00000 0.04995 0.00000 0.00000 0.04995 0.00007 0.00000 0.00277 0.00001 0.00000 0.00000 0.00000 0.00007 0.04995 0.00000 0.00001 0.00277 0.00000 -0.00006 -0.00000 0.00000 0.00000 0.04995 0.00000 0.00000 0.00277 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 36.525E-16; max= 95.904E-16 reduced coordinates (array xred) for 2 atoms -0.000949667616 0.000949667616 0.000949667616 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 4.6559E-03; max dE/dt= 5.7367E-03; dE/dt below (all hartree) 1 0.000000000000 0.005736749782 0.005736749782 2 0.000000000000 -0.005667597498 -0.005667597498 cartesian coordinates (angstrom) at end: 1 0.00529177208590 -0.00000000000000 0.00000000000000 2 1.39305900161317 1.39305900161317 1.39305900161317 cartesian forces (hartree/bohr) at end: 1 -0.00108303392973 -0.00000000000000 0.00000000000000 2 0.00108303392973 0.00000000000000 -0.00000000000000 frms,max,avg= 6.2528993E-04 1.0830339E-03 -6.567E-06 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.05569183917380 -0.00000000000000 0.00000000000000 2 0.05569183917380 0.00000000000000 -0.00000000000000 frms,max,avg= 3.2153698E-02 5.5691839E-02 -3.377E-04 0.000E+00 0.000E+00 e/A length scales= 10.530000000000 10.530000000000 10.530000000000 bohr = 5.572236006453 5.572236006453 5.572236006453 angstroms prteigrs : about to open file t42o_DS32_EIG Fermi (or HOMO) energy (hartree) = 0.08253 Average Vxc (hartree)= -0.33066 Eigenvalues (hartree) for nkpt= 12 k points: kpt# 1, nband= 4, wtk= 0.12500, kpt= -0.2500 0.5000 0.0000 (reduced coord) -0.27299 -0.09199 -0.00696 0.03743 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 32, } comment : Components of total free energy in Hartree kinetic : 3.47975316189601E+00 hartree : 7.72879564836672E-01 xc : -2.69143764795992E+00 Ewald energy : -8.54430973213864E+00 psp_core : 7.25428932010496E-01 local_psp : -2.38445648310922E+00 spherical_terms : 5.69064571852120E-02 total_energy : -8.58523574727939E+00 total_energy_eV : -2.33616145447814E+02 ... --- !EnergyTermsDC iteration_state : {dtset: 32, } comment : '"Double-counting" decomposition of free energy' band_energy : -5.92110065213802E-01 Ewald energy : -8.54430973213864E+00 psp_core : 7.25428932010496E-01 xc_dc : -2.54958110127442E-01 spherical_terms : 8.07144642770348E-02 total_energy_dc : -8.58523451119235E+00 total_energy_dc_eV : -2.33616111812175E+02 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.62545537E-04 sigma(3 2)= -6.44055896E-06 sigma(2 2)= -1.62603170E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.62603170E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 4.7834E+00 GPa] - sigma(1 1)= -4.78225399E+00 sigma(3 2)= -1.89487755E-01 - sigma(2 2)= -4.78394962E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -4.78394962E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 33 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 33, } dimensions: {natom: 2, nkpt: 12, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 138, } cutoff_energies: {ecut: 4.0, pawecutdg: 8.0, } 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: 17, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7 Citation for XC functional: J.P.Perdew and Y.Wang, PRB 45, 13244 (1992) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.2650000 5.2650000 G(1)= -0.0949668 0.0949668 0.0949668 R(2)= 5.2650000 0.0000000 5.2650000 G(2)= 0.0949668 -0.0949668 0.0949668 R(3)= 5.2650000 5.2650000 0.0000000 G(3)= 0.0949668 0.0949668 -0.0949668 Unit cell volume ucvol= 2.9189397E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 4.410 => boxcut(ratio)= 2.27312 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 5.696695 Hartrees makes boxcut=2 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20 ecut(hartree)= 8.820 => boxcut(ratio)= 2.00917 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 132.000 131.955 initberry: for direction 1, nkstr = 2, nstr = 16 initberry: for direction 2, nkstr = 2, nstr = 16 initberry: for direction 3, nkstr = 2, nstr = 16 ================================================================================ --- !BeginCycle iteration_state: {dtset: 33, } solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-20, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -8.5915310481596 -8.592E+00 7.651E-03 3.925E-01 ETOT 2 -8.5865449668054 4.986E-03 1.095E-06 5.231E-02 ETOT 3 -8.5852300962047 1.315E-03 3.109E-06 1.346E-03 ETOT 4 -8.5852304377342 -3.415E-07 1.897E-08 1.178E-04 ETOT 5 -8.5852344898853 -4.052E-06 2.799E-09 2.516E-06 ETOT 6 -8.5852345120208 -2.214E-08 3.479E-10 2.091E-07 ETOT 7 -8.5852345111130 9.079E-10 1.517E-11 5.445E-09 ETOT 8 -8.5852345111801 -6.716E-11 6.321E-13 5.778E-10 ETOT 9 -8.5852345111923 -1.216E-11 1.853E-13 3.809E-11 ETOT 10 -8.5852345111923 -2.842E-14 9.255E-15 4.334E-12 Computing the polarization (Berry phase) for reciprocal vector: 0.50000 0.00000 0.00000 (in reduced coordinates) -0.04748 0.04748 0.04748 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Summary of the results Electronic Berry phase 1.664715143E-02 Ionic phase -7.471509972E-01 Total phase -7.305038457E-01 Remapping in [-1,1] -7.305038457E-01 Polarization -1.521476077E-02 (a.u. of charge)/bohr^2 Polarization -8.705089086E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.50000 0.00000 (in reduced coordinates) 0.04748 -0.04748 0.04748 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Summary of the results Electronic Berry phase 1.811439368E-02 Ionic phase -7.528490028E-01 Total phase -7.347346092E-01 Remapping in [-1,1] -7.347346092E-01 Polarization -1.530287811E-02 (a.u. of charge)/bohr^2 Polarization -8.755505211E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.50000 (in reduced coordinates) 0.04748 0.04748 -0.04748 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Summary of the results Electronic Berry phase 1.811439368E-02 Ionic phase -7.528490028E-01 Total phase -7.347346092E-01 Remapping in [-1,1] -7.347346092E-01 Polarization -1.530287811E-02 (a.u. of charge)/bohr^2 Polarization -8.755505211E-01 C/m^2 Polarization in cartesian coordinates (a.u.): (the sum of the electronic and ionic Berry phase has been folded into [-1, 1]) Electronic berry phase: 0.653472101E-03 0.627006908E-03 0.627006908E-03 ...includes PAW on-site term: 0.324128388E-07 0.000000000E+00 0.000000000E+00 Ionic: -0.271588345E-01 -0.270560574E-01 -0.270560574E-01 Total: -0.265053624E-01 -0.264290505E-01 -0.264290505E-01 Polarization in cartesian coordinates (C/m^2): (the sum of the electronic and ionic Berry phase has been folded into [-1, 1]) Electronic berry phase: 0.373882504E-01 0.358740507E-01 0.358740507E-01 ...includes PAW on-site term: 0.185449284E-05 0.000000000E+00 0.000000000E+00 Ionic: -0.155388624E+01 -0.154800587E+01 -0.154800587E+01 Total: -0.151649799E+01 -0.151213182E+01 -0.151213182E+01 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.62545506E-04 sigma(3 2)= 6.44141313E-06 sigma(2 2)= -1.62603144E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.62603144E-04 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 10 was not enough SCF cycles to converge; density residual= 4.334E-12 exceeds tolvrs= 1.000E-20 --- !ResultsGS iteration_state: {dtset: 33, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.2650000, 5.2650000, ] - [ 5.2650000, 0.0000000, 5.2650000, ] - [ 5.2650000, 5.2650000, 0.0000000, ] lattice_lengths: [ 7.44583, 7.44583, 7.44583, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.9189397E+02 convergence: {deltae: -2.842E-14, res2: 4.334E-12, residm: 9.255E-15, diffor: null, } etotal : -8.58523451E+00 entropy : 0.00000000E+00 fermie : 8.25335803E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.62545506E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -1.62603144E-04, 6.44141313E-06, ] - [ 0.00000000E+00, 6.44141313E-06, -1.62603144E-04, ] pressure_GPa: 4.7834E+00 xred : - [ 9.4967E-04, -9.4967E-04, -9.4967E-04, Al] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As] cartesian_forces: # hartree/bohr - [ 1.08309158E-03, 4.42112816E-20, -4.42112816E-20, ] - [ -1.08309158E-03, -4.42112816E-20, 4.42112816E-20, ] force_length_stats: {min: 1.08309158E-03, max: 1.08309158E-03, mean: 1.08309158E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.01467 0.98219447 2 2.20863 3.19832656 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = -0.941484111894774 Compensation charge over fine fft grid = -0.941466084880853 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.35140 0.00184 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00184 12.94122 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.07809 -0.00000 0.00000 -0.01112 0.00000 0.00000 0.00000 0.00000 -0.00000 0.07809 0.00000 0.00000 -0.01112 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.01112 0.00000 -0.00001 0.10126 0.00000 -0.00000 0.00003 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126 Atom # 2 0.26000 -0.05539 0.00000 0.00000 0.00002 0.00000 0.00000 0.00004 -0.05539 1.29654 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.03869 -0.00001 0.00000 -0.00675 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.03869 0.00000 -0.00002 -0.00675 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.00675 -0.00002 0.00000 -0.15538 -0.00007 0.00000 0.00000 0.00000 -0.00002 -0.00675 0.00000 -0.00007 -0.15538 0.00000 0.00004 0.00002 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538 Augmentation waves occupancies Rhoij: Atom # 1 1.24887 0.00274 0.00000 0.00000 -0.00215 0.00000 0.00000 0.00005 0.00274 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89492 -0.00397 0.00000 -0.01067 0.00007 0.00000 0.00000 0.00000 -0.00397 0.89492 0.00000 0.00007 -0.01067 0.00000 -0.00215 0.00000 0.00000 0.00000 0.89489 0.00000 0.00000 -0.01067 0.00000 0.00000 -0.01067 0.00007 0.00000 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00007 -0.01067 0.00000 -0.00000 0.00017 0.00000 0.00005 0.00000 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017 Atom # 2 1.76120 0.02611 0.00000 0.00000 0.00029 0.00000 0.00000 0.00006 0.02611 0.00072 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.94714 0.00019 0.00000 0.04995 -0.00007 0.00000 0.00000 0.00000 0.00019 0.94714 0.00000 -0.00007 0.04995 0.00000 0.00029 0.00004 0.00000 0.00000 0.94714 0.00000 0.00000 0.04995 0.00000 0.00000 0.04995 -0.00007 0.00000 0.00277 -0.00001 0.00000 0.00000 0.00000 -0.00007 0.04995 0.00000 -0.00001 0.00277 0.00000 0.00006 0.00000 0.00000 0.00000 0.04995 0.00000 0.00000 0.00277 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 34.692E-16; max= 92.547E-16 reduced coordinates (array xred) for 2 atoms 0.000949667616 -0.000949667616 -0.000949667616 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 4.6561E-03; max dE/dt= 5.6677E-03; dE/dt below (all hartree) 1 0.000000000000 -0.005737253940 -0.005737253940 2 0.000000000000 0.005667700381 0.005667700381 cartesian coordinates (angstrom) at end: 1 -0.00529177208590 0.00000000000000 -0.00000000000000 2 1.39305900161317 1.39305900161317 1.39305900161317 cartesian forces (hartree/bohr) at end: 1 0.00108309157846 0.00000000000000 -0.00000000000000 2 -0.00108309157846 -0.00000000000000 0.00000000000000 frms,max,avg= 6.2532321E-04 1.0830916E-03 6.605E-06 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.05569480359042 0.00000000000000 -0.00000000000000 2 -0.05569480359042 -0.00000000000000 0.00000000000000 frms,max,avg= 3.2155410E-02 5.5694804E-02 3.397E-04 0.000E+00 0.000E+00 e/A length scales= 10.530000000000 10.530000000000 10.530000000000 bohr = 5.572236006453 5.572236006453 5.572236006453 angstroms prteigrs : about to open file t42o_DS33_EIG Fermi (or HOMO) energy (hartree) = 0.08253 Average Vxc (hartree)= -0.33066 Eigenvalues (hartree) for nkpt= 12 k points: kpt# 1, nband= 4, wtk= 0.12500, kpt= -0.2500 0.5000 0.0000 (reduced coord) -0.27290 -0.09255 -0.00642 0.03738 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 33, } comment : Components of total free energy in Hartree kinetic : 3.47975316909075E+00 hartree : 7.72879549873269E-01 xc : -2.69143764072936E+00 Ewald energy : -8.54430973213864E+00 psp_core : 7.25428932010496E-01 local_psp : -2.38445645410339E+00 spherical_terms : 5.69064443568814E-02 total_energy : -8.58523573163999E+00 total_energy_eV : -2.33616145022244E+02 ... --- !EnergyTermsDC iteration_state : {dtset: 33, } comment : '"Double-counting" decomposition of free energy' band_energy : -5.92110079058404E-01 Ewald energy : -8.54430973213864E+00 psp_core : 7.25428932010496E-01 xc_dc : -2.54958097256006E-01 spherical_terms : 8.07144652502334E-02 total_energy_dc : -8.58523451119232E+00 total_energy_dc_eV : -2.33616111812174E+02 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.62545506E-04 sigma(3 2)= 6.44141313E-06 sigma(2 2)= -1.62603144E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.62603144E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 4.7834E+00 GPa] - sigma(1 1)= -4.78225310E+00 sigma(3 2)= 1.89512885E-01 - sigma(2 2)= -4.78394885E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -4.78394885E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 41 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 41, } dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 138, } cutoff_energies: {ecut: 4.0, pawecutdg: 8.0, } 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: 17, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7 Citation for XC functional: J.P.Perdew and Y.Wang, PRB 45, 13244 (1992) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.2650000 5.2650000 G(1)= -0.0949668 0.0949668 0.0949668 R(2)= 5.2650000 0.0000000 5.2650000 G(2)= 0.0949668 -0.0949668 0.0949668 R(3)= 5.2650000 5.2650000 0.0000000 G(3)= 0.0949668 0.0949668 -0.0949668 Unit cell volume ucvol= 2.9189397E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 4.410 => boxcut(ratio)= 2.27312 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 5.696695 Hartrees makes boxcut=2 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20 ecut(hartree)= 8.820 => boxcut(ratio)= 2.00917 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 132.000 131.955 initberry: for direction 1, nkstr = 2, nstr = 16 initberry: for direction 2, nkstr = 2, nstr = 16 initberry: for direction 3, nkstr = 2, nstr = 16 ================================================================================ --- !BeginCycle iteration_state: {dtset: 41, } solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-20, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -8.5888016967677 -8.589E+00 4.264E-03 3.773E-01 ETOT 2 -8.5866365837552 2.165E-03 1.178E-07 5.499E-02 ETOT 3 -8.5852331371898 1.403E-03 4.931E-06 1.227E-03 ETOT 4 -8.5852389559298 -5.819E-06 7.774E-08 9.093E-05 ETOT 5 -8.5852397903812 -8.345E-07 1.772E-08 7.678E-06 ETOT 6 -8.5852399581213 -1.677E-07 3.820E-10 2.876E-07 ETOT 7 -8.5852399596458 -1.525E-09 2.390E-11 6.208E-09 ETOT 8 -8.5852399596789 -3.314E-11 2.701E-13 1.305E-09 ETOT 9 -8.5852399596526 2.632E-11 4.640E-13 1.058E-10 ETOT 10 -8.5852399596467 5.931E-12 2.984E-14 1.033E-12 Computing the polarization (Berry phase) for reciprocal vector: 0.50000 0.00000 0.00000 (in reduced coordinates) -0.04748 0.04748 0.04748 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Summary of the results Electronic Berry phase 1.737899402E-02 Ionic phase -7.500000000E-01 Total phase -7.326210060E-01 Remapping in [-1,1] -7.326210060E-01 Polarization -1.525885649E-02 (a.u. of charge)/bohr^2 Polarization -8.730318343E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.50000 0.00000 (in reduced coordinates) 0.04748 -0.04748 0.04748 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Summary of the results Electronic Berry phase 1.737899402E-02 Ionic phase -7.500000000E-01 Total phase -7.326210060E-01 Remapping in [-1,1] -7.326210060E-01 Polarization -1.525885649E-02 (a.u. of charge)/bohr^2 Polarization -8.730318343E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.50000 (in reduced coordinates) 0.04748 0.04748 -0.04748 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Summary of the results Electronic Berry phase 1.737899402E-02 Ionic phase -7.500000000E-01 Total phase -7.326210060E-01 Remapping in [-1,1] -7.326210060E-01 Polarization -1.525885649E-02 (a.u. of charge)/bohr^2 Polarization -8.730318343E-01 C/m^2 Polarization in cartesian coordinates (a.u.): (the sum of the electronic and ionic Berry phase has been folded into [-1, 1]) Electronic berry phase: 0.626942748E-03 0.626942748E-03 0.626942748E-03 ...includes PAW on-site term: 0.000000000E+00 0.000000000E+00 0.000000000E+00 Ionic: -0.270560574E-01 -0.270560574E-01 -0.270560574E-01 Total: -0.264291147E-01 -0.264291147E-01 -0.264291147E-01 Polarization in cartesian coordinates (C/m^2): (the sum of the electronic and ionic Berry phase has been folded into [-1, 1]) Electronic berry phase: 0.358703798E-01 0.358703798E-01 0.358703798E-01 ...includes PAW on-site term: 0.000000000E+00 0.000000000E+00 0.000000000E+00 Ionic: -0.154800587E+01 -0.154800587E+01 -0.154800587E+01 Total: -0.151213549E+01 -0.151213549E+01 -0.151213549E+01 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.62563221E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.62563221E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.62563221E-04 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 10 was not enough SCF cycles to converge; density residual= 1.033E-12 exceeds tolvrs= 1.000E-20 --- !ResultsGS iteration_state: {dtset: 41, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.2650000, 5.2650000, ] - [ 5.2650000, 0.0000000, 5.2650000, ] - [ 5.2650000, 5.2650000, 0.0000000, ] lattice_lengths: [ 7.44583, 7.44583, 7.44583, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.9189397E+02 convergence: {deltae: 5.931E-12, res2: 1.033E-12, residm: 2.984E-14, diffor: null, } etotal : -8.58523996E+00 entropy : 0.00000000E+00 fermie : 8.20644201E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.62563221E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -1.62563221E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -1.62563221E-04, ] pressure_GPa: 4.7828E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As] cartesian_forces: # hartree/bohr - [ 7.99099366E-31, 7.99099366E-31, -7.99099366E-31, ] - [ -7.99099366E-31, -7.99099366E-31, 7.99099366E-31, ] force_length_stats: {min: 1.38408070E-30, max: 1.38408070E-30, mean: 1.38408070E-30, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.01467 0.98221041 2 2.20863 3.19831777 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = -0.941483559191509 Compensation charge over fine fft grid = -0.941464316347656 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.35140 0.00184 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00184 12.94122 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112 0.00000 0.00000 0.00000 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112 0.00000 0.00000 0.00000 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126 Atom # 2 0.26000 -0.05539 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05539 1.29654 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538 Augmentation waves occupancies Rhoij: Atom # 1 1.24886 0.00274 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00274 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89491 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00000 0.00000 0.00000 0.89491 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00000 0.00000 0.00000 0.89491 0.00000 0.00000 -0.01067 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017 Atom # 2 1.76119 0.02611 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02611 0.00072 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.94714 0.00000 0.00000 0.04995 0.00000 0.00000 0.00000 0.00000 0.00000 0.94714 0.00000 0.00000 0.04995 0.00000 0.00000 0.00000 0.00000 0.00000 0.94714 0.00000 0.00000 0.04995 0.00000 0.00000 0.04995 0.00000 0.00000 0.00277 0.00000 0.00000 0.00000 0.00000 0.00000 0.04995 0.00000 0.00000 0.00277 0.00000 0.00000 0.00000 0.00000 0.00000 0.04995 0.00000 0.00000 0.00277 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.883E-15; max= 29.835E-15 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 6.8704E-30; 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 1.39305900161317 1.39305900161317 1.39305900161317 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 7.9909937E-31 7.9909937E-31 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= 4.1091338E-29 4.1091338E-29 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.530000000000 10.530000000000 10.530000000000 bohr = 5.572236006453 5.572236006453 5.572236006453 angstroms prteigrs : about to open file t42o_DS41_EIG Fermi (or HOMO) energy (hartree) = 0.08206 Average Vxc (hartree)= -0.33066 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord) -0.27294 -0.09227 -0.00669 0.03741 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 41, } comment : Components of total free energy in Hartree kinetic : 3.47974715002177E+00 hartree : 7.72876250783589E-01 xc : -2.69143656061075E+00 Ewald energy : -8.54432049481056E+00 psp_core : 7.25428932010496E-01 local_psp : -2.38444222266218E+00 spherical_terms : 5.69062120510719E-02 total_energy : -8.58524073321656E+00 total_energy_eV : -2.33616281122064E+02 ... --- !EnergyTermsDC iteration_state : {dtset: 41, } comment : '"Double-counting" decomposition of free energy' band_energy : -5.92108141213382E-01 Ewald energy : -8.54432049481056E+00 psp_core : 7.25428932010496E-01 xc_dc : -2.54954975859107E-01 spherical_terms : 8.07147202258509E-02 total_energy_dc : -8.58523995964670E+00 total_energy_dc_eV : -2.33616260072157E+02 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.62563221E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.62563221E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.62563221E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 4.7828E+00 GPa] - sigma(1 1)= -4.78277428E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -4.78277428E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -4.78277428E+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: 6, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 138, } cutoff_energies: {ecut: 4.0, pawecutdg: 8.0, } 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: 17, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7 Citation for XC functional: J.P.Perdew and Y.Wang, PRB 45, 13244 (1992) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.2650000 5.2650000 G(1)= -0.0949668 0.0949668 0.0949668 R(2)= 5.2650000 0.0000000 5.2650000 G(2)= 0.0949668 -0.0949668 0.0949668 R(3)= 5.2650000 5.2650000 0.0000000 G(3)= 0.0949668 0.0949668 -0.0949668 Unit cell volume ucvol= 2.9189397E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 4.410 => boxcut(ratio)= 2.27312 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 5.696695 Hartrees makes boxcut=2 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20 ecut(hartree)= 8.820 => boxcut(ratio)= 2.00917 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 132.000 131.955 initberry: for direction 1, nkstr = 2, nstr = 16 initberry: for direction 2, nkstr = 2, nstr = 16 initberry: for direction 3, nkstr = 2, nstr = 16 ================================================================================ --- !BeginCycle iteration_state: {dtset: 42, } solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-20, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -8.5927421881518 -8.593E+00 4.117E-03 3.856E-01 ETOT 2 -8.5865623158397 6.180E-03 1.131E-07 5.345E-02 ETOT 3 -8.5852270819171 1.335E-03 3.630E-06 1.230E-03 ETOT 4 -8.5852311345611 -4.053E-06 2.118E-08 1.048E-04 ETOT 5 -8.5852344189780 -3.284E-06 3.075E-09 3.415E-06 ETOT 6 -8.5852345085231 -8.955E-08 6.058E-11 2.760E-07 ETOT 7 -8.5852345111356 -2.612E-09 2.783E-11 4.855E-09 ETOT 8 -8.5852345111804 -4.480E-11 6.007E-13 7.068E-10 ETOT 9 -8.5852345111941 -1.370E-11 2.199E-13 4.767E-11 ETOT 10 -8.5852345111932 9.486E-13 1.247E-14 6.413E-12 Computing the polarization (Berry phase) for reciprocal vector: 0.50000 0.00000 0.00000 (in reduced coordinates) -0.04748 0.04748 0.04748 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Summary of the results Electronic Berry phase 1.811432802E-02 Ionic phase -7.528490028E-01 Total phase -7.347346748E-01 Remapping in [-1,1] -7.347346748E-01 Polarization -1.530287948E-02 (a.u. of charge)/bohr^2 Polarization -8.755505993E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.50000 0.00000 (in reduced coordinates) 0.04748 -0.04748 0.04748 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Summary of the results Electronic Berry phase 1.664721966E-02 Ionic phase -7.471509972E-01 Total phase -7.305037775E-01 Remapping in [-1,1] -7.305037775E-01 Polarization -1.521475935E-02 (a.u. of charge)/bohr^2 Polarization -8.705088273E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.50000 (in reduced coordinates) 0.04748 0.04748 -0.04748 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Summary of the results Electronic Berry phase 1.664721966E-02 Ionic phase -7.471509972E-01 Total phase -7.305037775E-01 Remapping in [-1,1] -7.305037775E-01 Polarization -1.521475935E-02 (a.u. of charge)/bohr^2 Polarization -8.705088273E-01 C/m^2 Polarization in cartesian coordinates (a.u.): (the sum of the electronic and ionic Berry phase has been folded into [-1, 1]) Electronic berry phase: 0.600544175E-03 0.627006954E-03 0.627006954E-03 ...includes PAW on-site term: -0.320001896E-07 0.000000000E+00 0.000000000E+00 Ionic: -0.269532804E-01 -0.270560574E-01 -0.270560574E-01 Total: -0.263527362E-01 -0.264290505E-01 -0.264290505E-01 Polarization in cartesian coordinates (C/m^2): (the sum of the electronic and ionic Berry phase has been folded into [-1, 1]) Electronic berry phase: 0.343599917E-01 0.358740533E-01 0.358740533E-01 ...includes PAW on-site term: -0.183088321E-05 0.000000000E+00 0.000000000E+00 Ionic: -0.154212551E+01 -0.154800587E+01 -0.154800587E+01 Total: -0.150776552E+01 -0.151213182E+01 -0.151213182E+01 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.62545283E-04 sigma(3 2)= -6.44052098E-06 sigma(2 2)= -1.62602909E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.62602909E-04 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 10 was not enough SCF cycles to converge; density residual= 6.413E-12 exceeds tolvrs= 1.000E-20 --- !ResultsGS iteration_state: {dtset: 42, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.2650000, 5.2650000, ] - [ 5.2650000, 0.0000000, 5.2650000, ] - [ 5.2650000, 5.2650000, 0.0000000, ] lattice_lengths: [ 7.44583, 7.44583, 7.44583, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.9189397E+02 convergence: {deltae: 9.486E-13, res2: 6.413E-12, residm: 1.247E-14, diffor: null, } etotal : -8.58523451E+00 entropy : 0.00000000E+00 fermie : 8.25335865E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.62545283E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -1.62602909E-04, -6.44052098E-06, ] - [ 0.00000000E+00, -6.44052098E-06, -1.62602909E-04, ] pressure_GPa: 4.7834E+00 xred : - [ -9.4967E-04, 9.4967E-04, 9.4967E-04, Al] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As] cartesian_forces: # hartree/bohr - [ -1.08302960E-03, 7.73388512E-20, -7.73388512E-20, ] - [ 1.08302960E-03, -7.73388512E-20, 7.73388512E-20, ] force_length_stats: {min: 1.08302960E-03, max: 1.08302960E-03, mean: 1.08302960E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.01467 0.98219449 2 2.20863 3.19832654 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = -0.941483911273026 Compensation charge over fine fft grid = -0.941466067149909 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.35140 0.00184 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00184 12.94122 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112 -0.00000 0.00000 0.00000 0.00000 0.00000 0.07809 0.00000 -0.00000 -0.01112 0.00000 0.00001 0.00001 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112 0.00000 0.00000 -0.01112 -0.00000 0.00000 0.10126 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.01112 0.00000 0.00001 0.10126 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126 Atom # 2 0.26000 -0.05539 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00004 -0.05539 1.29654 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.03869 0.00001 0.00000 -0.00675 0.00002 0.00000 0.00000 0.00000 0.00001 -0.03869 0.00000 0.00002 -0.00675 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.00675 0.00002 0.00000 -0.15538 0.00007 0.00000 0.00000 0.00000 0.00002 -0.00675 0.00000 0.00007 -0.15538 0.00000 -0.00004 -0.00002 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538 Augmentation waves occupancies Rhoij: Atom # 1 1.24887 0.00274 0.00000 0.00000 0.00215 0.00000 0.00000 -0.00005 0.00274 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.89492 0.00397 0.00000 -0.01067 -0.00007 0.00000 0.00000 0.00000 0.00397 0.89492 0.00000 -0.00007 -0.01067 0.00000 0.00215 -0.00000 0.00000 0.00000 0.89489 0.00000 0.00000 -0.01067 0.00000 0.00000 -0.01067 -0.00007 0.00000 0.00017 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.01067 0.00000 0.00000 0.00017 0.00000 -0.00005 -0.00000 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017 Atom # 2 1.76120 0.02611 0.00000 0.00000 -0.00029 0.00000 0.00000 -0.00006 0.02611 0.00072 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00000 0.00000 0.00000 0.94714 -0.00019 0.00000 0.04995 0.00007 0.00000 0.00000 0.00000 -0.00019 0.94714 0.00000 0.00007 0.04995 0.00000 -0.00029 -0.00004 0.00000 0.00000 0.94714 0.00000 0.00000 0.04995 0.00000 0.00000 0.04995 0.00007 0.00000 0.00277 0.00001 0.00000 0.00000 0.00000 0.00007 0.04995 0.00000 0.00001 0.00277 0.00000 -0.00006 -0.00000 0.00000 0.00000 0.04995 0.00000 0.00000 0.00277 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 48.263E-16; max= 12.469E-15 reduced coordinates (array xred) for 2 atoms -0.000949667616 0.000949667616 0.000949667616 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 4.6559E-03; max dE/dt= 5.7367E-03; dE/dt below (all hartree) 1 0.000000000000 0.005736729352 0.005736729352 2 0.000000000000 -0.005667572367 -0.005667572367 cartesian coordinates (angstrom) at end: 1 0.00529177208590 -0.00000000000000 0.00000000000000 2 1.39305900161317 1.39305900161317 1.39305900161317 cartesian forces (hartree/bohr) at end: 1 -0.00108302960293 0.00000000000000 -0.00000000000000 2 0.00108302960293 -0.00000000000000 0.00000000000000 frms,max,avg= 6.2528743E-04 1.0830296E-03 -6.568E-06 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.05569161668067 0.00000000000000 -0.00000000000000 2 0.05569161668067 -0.00000000000000 0.00000000000000 frms,max,avg= 3.2153570E-02 5.5691617E-02 -3.377E-04 0.000E+00 0.000E+00 e/A length scales= 10.530000000000 10.530000000000 10.530000000000 bohr = 5.572236006453 5.572236006453 5.572236006453 angstroms prteigrs : about to open file t42o_DS42_EIG Fermi (or HOMO) energy (hartree) = 0.08253 Average Vxc (hartree)= -0.33066 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= -0.2500 0.5000 0.0000 (reduced coord) -0.27299 -0.09199 -0.00696 0.03743 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 42, } comment : Components of total free energy in Hartree kinetic : 3.47975315356348E+00 hartree : 7.72879518902079E-01 xc : -2.69143762868485E+00 Ewald energy : -8.54430973213864E+00 psp_core : 7.25428932010496E-01 local_psp : -2.38445658263459E+00 spherical_terms : 5.69061298762794E-02 total_energy : -8.58523620910575E+00 total_energy_eV : -2.33616158014748E+02 ... --- !EnergyTermsDC iteration_state : {dtset: 42, } comment : '"Double-counting" decomposition of free energy' band_energy : -5.92110133830696E-01 Ewald energy : -8.54430973213864E+00 psp_core : 7.25428932010496E-01 xc_dc : -2.54958076747966E-01 spherical_terms : 8.07144995136169E-02 total_energy_dc : -8.58523451119319E+00 total_energy_dc_eV : -2.33616111812197E+02 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.62545283E-04 sigma(3 2)= -6.44052098E-06 sigma(2 2)= -1.62602909E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.62602909E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 4.7834E+00 GPa] - sigma(1 1)= -4.78224653E+00 sigma(3 2)= -1.89486637E-01 - sigma(2 2)= -4.78394193E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -4.78394193E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 43 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 43, } dimensions: {natom: 2, nkpt: 6, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 138, } cutoff_energies: {ecut: 4.0, pawecutdg: 8.0, } 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: 17, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7 Citation for XC functional: J.P.Perdew and Y.Wang, PRB 45, 13244 (1992) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.2650000 5.2650000 G(1)= -0.0949668 0.0949668 0.0949668 R(2)= 5.2650000 0.0000000 5.2650000 G(2)= 0.0949668 -0.0949668 0.0949668 R(3)= 5.2650000 5.2650000 0.0000000 G(3)= 0.0949668 0.0949668 -0.0949668 Unit cell volume ucvol= 2.9189397E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 4.410 => boxcut(ratio)= 2.27312 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 5.696695 Hartrees makes boxcut=2 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20 ecut(hartree)= 8.820 => boxcut(ratio)= 2.00917 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 132.000 131.955 initberry: for direction 1, nkstr = 2, nstr = 16 initberry: for direction 2, nkstr = 2, nstr = 16 initberry: for direction 3, nkstr = 2, nstr = 16 ================================================================================ --- !BeginCycle iteration_state: {dtset: 43, } solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-20, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -8.5926705902350 -8.593E+00 4.419E-03 3.852E-01 ETOT 2 -8.5865587750716 6.112E-03 1.188E-07 5.352E-02 ETOT 3 -8.5852269296450 1.332E-03 3.633E-06 1.222E-03 ETOT 4 -8.5852311717409 -4.242E-06 2.113E-08 1.043E-04 ETOT 5 -8.5852344169578 -3.245E-06 3.082E-09 3.470E-06 ETOT 6 -8.5852345083584 -9.140E-08 5.395E-11 2.790E-07 ETOT 7 -8.5852345111354 -2.777E-09 2.416E-11 4.865E-09 ETOT 8 -8.5852345111809 -4.554E-11 5.293E-13 6.761E-10 ETOT 9 -8.5852345111942 -1.330E-11 1.711E-13 4.337E-11 ETOT 10 -8.5852345111931 1.062E-12 1.048E-14 5.675E-12 Computing the polarization (Berry phase) for reciprocal vector: 0.50000 0.00000 0.00000 (in reduced coordinates) -0.04748 0.04748 0.04748 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Summary of the results Electronic Berry phase 1.664714361E-02 Ionic phase -7.471509972E-01 Total phase -7.305038535E-01 Remapping in [-1,1] -7.305038535E-01 Polarization -1.521476094E-02 (a.u. of charge)/bohr^2 Polarization -8.705089180E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.50000 0.00000 (in reduced coordinates) 0.04748 -0.04748 0.04748 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Summary of the results Electronic Berry phase 1.811440473E-02 Ionic phase -7.528490028E-01 Total phase -7.347345981E-01 Remapping in [-1,1] -7.347345981E-01 Polarization -1.530287788E-02 (a.u. of charge)/bohr^2 Polarization -8.755505079E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.50000 (in reduced coordinates) 0.04748 0.04748 -0.04748 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Summary of the results Electronic Berry phase 1.811440473E-02 Ionic phase -7.528490028E-01 Total phase -7.347345981E-01 Remapping in [-1,1] -7.347345981E-01 Polarization -1.530287788E-02 (a.u. of charge)/bohr^2 Polarization -8.755505079E-01 C/m^2 Polarization in cartesian coordinates (a.u.): (the sum of the electronic and ionic Berry phase has been folded into [-1, 1]) Electronic berry phase: 0.653472500E-03 0.627006966E-03 0.627006966E-03 ...includes PAW on-site term: 0.324160022E-07 0.000000000E+00 0.000000000E+00 Ionic: -0.271588345E-01 -0.270560574E-01 -0.270560574E-01 Total: -0.265053620E-01 -0.264290505E-01 -0.264290505E-01 Polarization in cartesian coordinates (C/m^2): (the sum of the electronic and ionic Berry phase has been folded into [-1, 1]) Electronic berry phase: 0.373882732E-01 0.358740540E-01 0.358740540E-01 ...includes PAW on-site term: 0.185467383E-05 0.000000000E+00 0.000000000E+00 Ionic: -0.155388624E+01 -0.154800587E+01 -0.154800587E+01 Total: -0.151649796E+01 -0.151213182E+01 -0.151213182E+01 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.62545276E-04 sigma(3 2)= 6.44143831E-06 sigma(2 2)= -1.62602907E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.62602907E-04 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 10 was not enough SCF cycles to converge; density residual= 5.675E-12 exceeds tolvrs= 1.000E-20 --- !ResultsGS iteration_state: {dtset: 43, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.2650000, 5.2650000, ] - [ 5.2650000, 0.0000000, 5.2650000, ] - [ 5.2650000, 5.2650000, 0.0000000, ] lattice_lengths: [ 7.44583, 7.44583, 7.44583, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.9189397E+02 convergence: {deltae: 1.062E-12, res2: 5.675E-12, residm: 1.048E-14, diffor: null, } etotal : -8.58523451E+00 entropy : 0.00000000E+00 fermie : 8.25335714E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.62545276E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -1.62602907E-04, 6.44143831E-06, ] - [ 0.00000000E+00, 6.44143831E-06, -1.62602907E-04, ] pressure_GPa: 4.7834E+00 xred : - [ 9.4967E-04, -9.4967E-04, -9.4967E-04, Al] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As] cartesian_forces: # hartree/bohr - [ 1.08309627E-03, -2.34353606E-20, 2.34353606E-20, ] - [ -1.08309627E-03, 2.34353606E-20, -2.34353606E-20, ] force_length_stats: {min: 1.08309627E-03, max: 1.08309627E-03, mean: 1.08309627E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.01467 0.98219450 2 2.20863 3.19832654 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = -0.941483964724835 Compensation charge over fine fft grid = -0.941466069066724 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.35140 0.00184 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00184 12.94122 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.07809 -0.00000 0.00000 -0.01112 0.00000 0.00000 0.00000 0.00000 -0.00000 0.07809 0.00000 0.00000 -0.01112 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.01112 0.00000 -0.00001 0.10126 0.00000 -0.00000 0.00003 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126 Atom # 2 0.26000 -0.05539 0.00000 0.00000 0.00002 0.00000 0.00000 0.00004 -0.05539 1.29654 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.03869 -0.00001 0.00000 -0.00675 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.03869 0.00000 -0.00002 -0.00675 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.00675 -0.00002 0.00000 -0.15538 -0.00007 0.00000 0.00000 0.00000 -0.00002 -0.00675 0.00000 -0.00007 -0.15538 0.00000 0.00004 0.00002 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538 Augmentation waves occupancies Rhoij: Atom # 1 1.24887 0.00274 0.00000 0.00000 -0.00215 0.00000 0.00000 0.00005 0.00274 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89492 -0.00397 0.00000 -0.01067 0.00007 0.00000 0.00000 0.00000 -0.00397 0.89492 0.00000 0.00007 -0.01067 0.00000 -0.00215 0.00000 0.00000 0.00000 0.89489 0.00000 0.00000 -0.01067 0.00000 0.00000 -0.01067 0.00007 0.00000 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00007 -0.01067 0.00000 -0.00000 0.00017 0.00000 0.00005 0.00000 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017 Atom # 2 1.76120 0.02611 0.00000 0.00000 0.00029 0.00000 0.00000 0.00006 0.02611 0.00072 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.94714 0.00019 0.00000 0.04995 -0.00007 0.00000 0.00000 0.00000 0.00019 0.94714 0.00000 -0.00007 0.04995 0.00000 0.00029 0.00004 0.00000 0.00000 0.94714 0.00000 0.00000 0.04995 0.00000 0.00000 0.04995 -0.00007 0.00000 0.00277 -0.00001 0.00000 0.00000 0.00000 -0.00007 0.04995 0.00000 -0.00001 0.00277 0.00000 0.00006 0.00000 0.00000 0.00000 0.04995 0.00000 0.00000 0.00277 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 40.701E-16; max= 10.478E-15 reduced coordinates (array xred) for 2 atoms 0.000949667616 -0.000949667616 -0.000949667616 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 4.6562E-03; max dE/dt= 5.6677E-03; dE/dt below (all hartree) 1 0.000000000000 -0.005737266405 -0.005737266405 2 0.000000000000 0.005667737366 0.005667737366 cartesian coordinates (angstrom) at end: 1 -0.00529177208590 0.00000000000000 -0.00000000000000 2 1.39305900161317 1.39305900161317 1.39305900161317 cartesian forces (hartree/bohr) at end: 1 0.00108309627458 -0.00000000000000 0.00000000000000 2 -0.00108309627458 0.00000000000000 -0.00000000000000 frms,max,avg= 6.2532593E-04 1.0830963E-03 6.603E-06 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.05569504507475 -0.00000000000000 0.00000000000000 2 -0.05569504507475 0.00000000000000 -0.00000000000000 frms,max,avg= 3.2155549E-02 5.5695045E-02 3.395E-04 0.000E+00 0.000E+00 e/A length scales= 10.530000000000 10.530000000000 10.530000000000 bohr = 5.572236006453 5.572236006453 5.572236006453 angstroms prteigrs : about to open file t42o_DS43_EIG Fermi (or HOMO) energy (hartree) = 0.08253 Average Vxc (hartree)= -0.33066 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= -0.2500 0.5000 0.0000 (reduced coord) -0.27290 -0.09255 -0.00642 0.03738 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 43, } comment : Components of total free energy in Hartree kinetic : 3.47975315686764E+00 hartree : 7.72879513235063E-01 xc : -2.69143762546005E+00 Ewald energy : -8.54430973213864E+00 psp_core : 7.25428932010496E-01 local_psp : -2.38445654533534E+00 spherical_terms : 5.69061487438702E-02 total_energy : -8.58523615207695E+00 total_energy_eV : -2.33616156462915E+02 ... --- !EnergyTermsDC iteration_state : {dtset: 43, } comment : '"Double-counting" decomposition of free energy' band_energy : -5.92110139947048E-01 Ewald energy : -8.54430973213864E+00 psp_core : 7.25428932010496E-01 xc_dc : -2.54958071043167E-01 spherical_terms : 8.07144999252112E-02 total_energy_dc : -8.58523451119315E+00 total_energy_dc_eV : -2.33616111812196E+02 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.62545276E-04 sigma(3 2)= 6.44143831E-06 sigma(2 2)= -1.62602907E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.62602907E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 4.7834E+00 GPa] - sigma(1 1)= -4.78224632E+00 sigma(3 2)= 1.89513626E-01 - sigma(2 2)= -4.78394187E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -4.78394187E+00 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.0530000000E+01 1.0530000000E+01 1.0530000000E+01 Bohr amu 2.69815390E+01 7.49215900E+01 berryopt -1 dilatmx 1.05000000E+00 ecut 4.00000000E+00 Hartree ecutsm 5.00000000E-01 Hartree etotal11 -8.5852399596E+00 etotal12 -8.5852345112E+00 etotal13 -8.5852345112E+00 etotal21 -8.5852399596E+00 etotal22 -8.5852345112E+00 etotal23 -8.5852345112E+00 etotal31 -8.5852399596E+00 etotal32 -8.5852345112E+00 etotal33 -8.5852345112E+00 etotal41 -8.5852399596E+00 etotal42 -8.5852345112E+00 etotal43 -8.5852345112E+00 fcart11 3.1963974634E-30 -3.5032461608E-46 3.1963974634E-30 -3.1963974634E-30 0.0000000000E+00 -3.1963974634E-30 fcart12 -1.0830413007E-03 1.3398324577E-20 -1.3398324577E-20 1.0830413007E-03 -1.3398324577E-20 1.3398324577E-20 fcart13 1.0830853927E-03 2.6604368898E-20 -2.6604368898E-20 -1.0830853927E-03 -2.6604368898E-20 2.6604368898E-20 fcart21 -3.9954968292E-31 -3.9954968292E-31 2.7968477805E-30 3.9954968292E-31 3.9954968292E-31 -2.7968477805E-30 fcart22 -1.0830236067E-03 -1.4792505498E-21 1.4792505498E-21 1.0830236067E-03 1.4792505498E-21 -1.4792505498E-21 fcart23 1.0831025806E-03 4.2100911468E-20 -4.2100911468E-20 -1.0831025806E-03 -4.2100911468E-20 4.2100911468E-20 fcart31 4.7945961951E-30 -1.5981987317E-30 0.0000000000E+00 -4.7945961951E-30 1.5981987317E-30 0.0000000000E+00 fcart32 -1.0830339297E-03 -6.4184172344E-20 6.4184172344E-20 1.0830339297E-03 6.4184172344E-20 -6.4184172344E-20 fcart33 1.0830915785E-03 4.4211281595E-20 -4.4211281595E-20 -1.0830915785E-03 -4.4211281595E-20 4.4211281595E-20 fcart41 7.9909936585E-31 7.9909936585E-31 -7.9909936585E-31 -7.9909936585E-31 -7.9909936585E-31 7.9909936585E-31 fcart42 -1.0830296029E-03 7.7338851241E-20 -7.7338851241E-20 1.0830296029E-03 -7.7338851241E-20 7.7338851241E-20 fcart43 1.0830962746E-03 -2.3435360623E-20 2.3435360623E-20 -1.0830962746E-03 2.3435360623E-20 -2.3435360623E-20 - fftalg 312 ixc 7 jdtset 11 12 13 21 22 23 31 32 33 41 42 43 kpt11 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 kpt12 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 kpt13 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 kpt21 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 kpt22 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 kpt23 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 kpt31 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 kpt32 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 kpt33 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 kpt41 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 kpt42 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 kpt43 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 kptopt11 3 kptopt12 3 kptopt13 3 kptopt21 2 kptopt22 2 kptopt23 2 kptopt31 4 kptopt32 4 kptopt33 4 kptopt41 1 kptopt42 1 kptopt43 1 kptrlatt 2 -2 2 -2 2 2 -2 -2 2 kptrlen 2.10600000E+01 P mkmem11 32 P mkmem12 32 P mkmem13 32 P mkmem21 16 P mkmem22 16 P mkmem23 16 P mkmem31 4 P mkmem32 12 P mkmem33 12 P mkmem41 2 P mkmem42 6 P mkmem43 6 natom 2 nband11 4 nband12 4 nband13 4 nband21 4 nband22 4 nband23 4 nband31 4 nband32 4 nband33 4 nband41 4 nband42 4 nband43 4 ndtset 12 ngfft 16 16 16 ngfftdg 20 20 20 nkpt11 32 nkpt12 32 nkpt13 32 nkpt21 16 nkpt22 16 nkpt23 16 nkpt31 4 nkpt32 12 nkpt33 12 nkpt41 2 nkpt42 6 nkpt43 6 nstep 10 nsym11 24 nsym12 4 nsym13 4 nsym21 24 nsym22 4 nsym23 4 nsym31 24 nsym32 4 nsym33 4 nsym41 24 nsym42 4 nsym43 4 ntypat 2 occ11 2.000000 2.000000 2.000000 2.000000 occ12 2.000000 2.000000 2.000000 2.000000 occ13 2.000000 2.000000 2.000000 2.000000 occ21 2.000000 2.000000 2.000000 2.000000 occ22 2.000000 2.000000 2.000000 2.000000 occ23 2.000000 2.000000 2.000000 2.000000 occ31 2.000000 2.000000 2.000000 2.000000 occ32 2.000000 2.000000 2.000000 2.000000 occ33 2.000000 2.000000 2.000000 2.000000 occ41 2.000000 2.000000 2.000000 2.000000 occ42 2.000000 2.000000 2.000000 2.000000 occ43 2.000000 2.000000 2.000000 2.000000 pawecutdg 8.00000000E+00 Hartree 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 spgroup11 216 spgroup12 44 spgroup13 44 spgroup21 216 spgroup22 44 spgroup23 44 spgroup31 216 spgroup32 44 spgroup33 44 spgroup41 216 spgroup42 44 spgroup43 44 strten11 -1.6256376547E-04 -1.6256376547E-04 -1.6256376547E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten12 -1.6254540605E-04 -1.6260303931E-04 -1.6260303931E-04 -6.4406211388E-06 0.0000000000E+00 0.0000000000E+00 strten13 -1.6254538539E-04 -1.6260302486E-04 -1.6260302486E-04 6.4413418610E-06 0.0000000000E+00 0.0000000000E+00 strten21 -1.6256392698E-04 -1.6256392698E-04 -1.6256392698E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten22 -1.6254554048E-04 -1.6260317959E-04 -1.6260317959E-04 -6.4404356720E-06 0.0000000000E+00 0.0000000000E+00 strten23 -1.6254551579E-04 -1.6260315897E-04 -1.6260315897E-04 6.4415297581E-06 0.0000000000E+00 0.0000000000E+00 strten31 -1.6256375592E-04 -1.6256375592E-04 -1.6256375592E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten32 -1.6254553677E-04 -1.6260317010E-04 -1.6260317010E-04 -6.4405589647E-06 0.0000000000E+00 0.0000000000E+00 strten33 -1.6254550631E-04 -1.6260314366E-04 -1.6260314366E-04 6.4414131344E-06 0.0000000000E+00 0.0000000000E+00 strten41 -1.6256322108E-04 -1.6256322108E-04 -1.6256322108E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten42 -1.6254528295E-04 -1.6260290862E-04 -1.6260290862E-04 -6.4405209777E-06 0.0000000000E+00 0.0000000000E+00 strten43 -1.6254527607E-04 -1.6260290660E-04 -1.6260290660E-04 6.4414383065E-06 0.0000000000E+00 0.0000000000E+00 symafm11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm12 1 1 1 1 symafm13 1 1 1 1 symafm21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm22 1 1 1 1 symafm23 1 1 1 1 symafm31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm32 1 1 1 1 symafm33 1 1 1 1 symafm41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm42 1 1 1 1 symafm43 1 1 1 1 symmorphi 0 symrel11 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0 -1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1 -1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0 1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1 -1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1 1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0 1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0 -1 0 1 -1 0 0 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1.3930590016E+00 1.3930590016E+00 1.3930590016E+00 xangst12 5.2917720859E-03 -8.3804551310E-20 8.3804551310E-20 1.3930590016E+00 1.3930590016E+00 1.3930590016E+00 xangst13 -5.2917720859E-03 8.3804551310E-20 -8.3804551310E-20 1.3930590016E+00 1.3930590016E+00 1.3930590016E+00 xangst21 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3930590016E+00 1.3930590016E+00 1.3930590016E+00 xangst22 5.2917720859E-03 -8.3804551310E-20 8.3804551310E-20 1.3930590016E+00 1.3930590016E+00 1.3930590016E+00 xangst23 -5.2917720859E-03 8.3804551310E-20 -8.3804551310E-20 1.3930590016E+00 1.3930590016E+00 1.3930590016E+00 xangst31 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3930590016E+00 1.3930590016E+00 1.3930590016E+00 xangst32 5.2917720859E-03 -8.3804551310E-20 8.3804551310E-20 1.3930590016E+00 1.3930590016E+00 1.3930590016E+00 xangst33 -5.2917720859E-03 8.3804551310E-20 -8.3804551310E-20 1.3930590016E+00 1.3930590016E+00 1.3930590016E+00 xangst41 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3930590016E+00 1.3930590016E+00 1.3930590016E+00 xangst42 5.2917720859E-03 -8.3804551310E-20 8.3804551310E-20 1.3930590016E+00 1.3930590016E+00 1.3930590016E+00 xangst43 -5.2917720859E-03 8.3804551310E-20 -8.3804551310E-20 1.3930590016E+00 1.3930590016E+00 1.3930590016E+00 xcart11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.6325000000E+00 2.6325000000E+00 2.6325000000E+00 xcart12 1.0000000000E-02 -1.5836765066E-19 1.5836765066E-19 2.6325000000E+00 2.6325000000E+00 2.6325000000E+00 xcart13 -1.0000000000E-02 1.5836765066E-19 -1.5836765066E-19 2.6325000000E+00 2.6325000000E+00 2.6325000000E+00 xcart21 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.6325000000E+00 2.6325000000E+00 2.6325000000E+00 xcart22 1.0000000000E-02 -1.5836765066E-19 1.5836765066E-19 2.6325000000E+00 2.6325000000E+00 2.6325000000E+00 xcart23 -1.0000000000E-02 1.5836765066E-19 -1.5836765066E-19 2.6325000000E+00 2.6325000000E+00 2.6325000000E+00 xcart31 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.6325000000E+00 2.6325000000E+00 2.6325000000E+00 xcart32 1.0000000000E-02 -1.5836765066E-19 1.5836765066E-19 2.6325000000E+00 2.6325000000E+00 2.6325000000E+00 xcart33 -1.0000000000E-02 1.5836765066E-19 -1.5836765066E-19 2.6325000000E+00 2.6325000000E+00 2.6325000000E+00 xcart41 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.6325000000E+00 2.6325000000E+00 2.6325000000E+00 xcart42 1.0000000000E-02 -1.5836765066E-19 1.5836765066E-19 2.6325000000E+00 2.6325000000E+00 2.6325000000E+00 xcart43 -1.0000000000E-02 1.5836765066E-19 -1.5836765066E-19 2.6325000000E+00 2.6325000000E+00 2.6325000000E+00 xred11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 xred12 -9.4966761633E-04 9.4966761633E-04 9.4966761633E-04 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 xred13 9.4966761633E-04 -9.4966761633E-04 -9.4966761633E-04 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 xred21 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 xred22 -9.4966761633E-04 9.4966761633E-04 9.4966761633E-04 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 xred23 9.4966761633E-04 -9.4966761633E-04 -9.4966761633E-04 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 xred31 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 xred32 -9.4966761633E-04 9.4966761633E-04 9.4966761633E-04 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 xred33 9.4966761633E-04 -9.4966761633E-04 -9.4966761633E-04 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 xred41 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 xred42 -9.4966761633E-04 9.4966761633E-04 9.4966761633E-04 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 xred43 9.4966761633E-04 -9.4966761633E-04 -9.4966761633E-04 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 znucl 13.00000 33.00000 ================================================================================ - 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] Implementation of the Projector Augmented-Wave Method in the ABINIT code. - M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008). - Comment: PAW calculations. Strong suggestion to cite this paper. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008 - - [2] 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 - - [3] 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 - - [4] 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: - - [5] 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= 8.0 wall= 8.4 ================================================================================ Calculation completed. .Delivered 132 WARNINGs and 53 COMMENTs to log file. +Overall time at end (sec) : cpu= 8.0 wall= 8.4