.Version 10.0.0.5 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 : Wed 6 Mar 2024. - ( at 08h55 ) - input file -> /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/trunk__gonze/tests/TestBot_MPI4/mpiio_t62_MPI4/t62.abi - output file -> t62_MPI4.abo - root for input files -> t62_MPI4i - root for output files -> t62_MPI4o DATASET 1 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 12 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 = 5 mpw = 39 nfft = 1728 nkpt = 10 Pmy_natom= 1 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 24 nfftf = 13824 ================================================================================ P This job should need less than 3.795 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.026 Mbytes ; DEN or POT disk file : 0.107 Mbytes. ================================================================================ DATASET 2 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 2 (RF). intxc = 0 iscf = -3 lmnmax = 8 lnmax = 4 mgfft = 12 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 - mkqmem = 32 mk1mem = 32 mpw = 77 nfft = 1728 nkpt = 128 Pmy_natom= 1 ================================================================================ P This job should need less than 1.785 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.604 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ DATASET 3 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 3 (RF). intxc = 0 iscf = 7 lmnmax = 8 lnmax = 4 mgfft = 12 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 - mkqmem = 32 mk1mem = 32 mpw = 77 nfft = 1728 nkpt = 128 Pmy_natom= 1 ================================================================================ P This job should need less than 1.799 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.604 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ DATASET 4 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 4 (RF). intxc = 0 iscf = 7 lmnmax = 8 lnmax = 4 mgfft = 12 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 - mkqmem = 32 mk1mem = 32 mpw = 77 nfft = 1728 nkpt = 128 Pmy_natom= 1 ================================================================================ P This job should need less than 1.896 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.604 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ DATASET 5 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 5 (RF). intxc = 0 iscf = 7 lmnmax = 8 lnmax = 4 mgfft = 15 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 = 64 - mkqmem = 64 mk1mem = 64 mpw = 77 nfft = 3375 nkpt = 256 Pmy_natom= 1 ================================================================================ P This job should need less than 2.973 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 6 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 6 (RF). intxc = 0 iscf = 7 lmnmax = 8 lnmax = 4 mgfft = 15 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 = 64 - mkqmem = 64 mk1mem = 64 mpw = 77 nfft = 3375 nkpt = 256 Pmy_natom= 1 ================================================================================ P This job should need less than 2.973 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 10 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- - iomode1 1 - iomode2 0 - iomode3 0 - iomode4 0 - iomode5 0 - iomode6 0 acell 1.0610000000E+01 1.0610000000E+01 1.0610000000E+01 Bohr amu 2.69815390E+01 7.49215900E+01 autoparal 1 bandpp1 2 bandpp2 1 bandpp3 1 bandpp4 1 bandpp5 1 bandpp6 1 chkdilatmx 0 chkparal 0 chkprim 0 chksymbreak 0 chksymtnons 0 densfor_pred1 6 densfor_pred2 2 densfor_pred3 2 densfor_pred4 2 densfor_pred5 2 densfor_pred6 2 diemac 9.00000000E+00 ecut 3.00000000E+00 Hartree expert_user 3 - fftalg1 401 - fftalg2 112 - fftalg3 112 - fftalg4 112 - fftalg5 112 - fftalg6 112 getddk1 0 getddk2 0 getddk3 2 getddk4 2 getddk5 0 getddk6 0 getwfk1 0 getwfk2 1 getwfk3 1 getwfk4 1 getwfk5 1 getwfk6 1 iscf1 17 iscf2 -3 iscf3 7 iscf4 7 iscf5 7 iscf6 7 ixc 7 jdtset 1 2 3 4 5 6 kpt1 -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 -3.75000000E-01 0.00000000E+00 0.00000000E+00 kpt2 -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -1.25000000E-01 0.00000000E+00 -1.25000000E-01 -1.25000000E-01 1.25000000E-01 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -3.75000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 1.25000000E-01 -1.25000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -1.25000000E-01 0.00000000E+00 -3.75000000E-01 -1.25000000E-01 1.25000000E-01 -2.50000000E-01 -1.25000000E-01 2.50000000E-01 -1.25000000E-01 -1.25000000E-01 3.75000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -1.25000000E-01 3.75000000E-01 1.25000000E-01 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -1.25000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -3.75000000E-01 0.00000000E+00 -3.75000000E-01 -3.75000000E-01 1.25000000E-01 -2.50000000E-01 -3.75000000E-01 2.50000000E-01 -1.25000000E-01 -3.75000000E-01 3.75000000E-01 3.75000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 1.25000000E-01 -3.75000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 3.75000000E-01 -1.25000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -1.25000000E-01 0.00000000E+00 3.75000000E-01 -1.25000000E-01 1.25000000E-01 5.00000000E-01 -1.25000000E-01 2.50000000E-01 -3.75000000E-01 -1.25000000E-01 3.75000000E-01 -2.50000000E-01 -1.25000000E-01 5.00000000E-01 -1.25000000E-01 -1.25000000E-01 -3.75000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 -1.25000000E-01 1.25000000E-01 1.25000000E-01 -2.50000000E-01 2.50000000E-01 1.25000000E-01 -1.25000000E-01 2.50000000E-01 2.50000000E-01 -3.75000000E-01 3.75000000E-01 1.25000000E-01 -2.50000000E-01 3.75000000E-01 2.50000000E-01 -1.25000000E-01 3.75000000E-01 3.75000000E-01 5.00000000E-01 5.00000000E-01 1.25000000E-01 -3.75000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 3.75000000E-01 -1.25000000E-01 5.00000000E-01 5.00000000E-01 3.75000000E-01 -3.75000000E-01 1.25000000E-01 5.00000000E-01 -3.75000000E-01 2.50000000E-01 -3.75000000E-01 -3.75000000E-01 3.75000000E-01 -2.50000000E-01 -3.75000000E-01 5.00000000E-01 -1.25000000E-01 -3.75000000E-01 -3.75000000E-01 kpt3 -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -1.25000000E-01 0.00000000E+00 -1.25000000E-01 -1.25000000E-01 1.25000000E-01 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -3.75000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 1.25000000E-01 -1.25000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -1.25000000E-01 0.00000000E+00 -3.75000000E-01 -1.25000000E-01 1.25000000E-01 -2.50000000E-01 -1.25000000E-01 2.50000000E-01 -1.25000000E-01 -1.25000000E-01 3.75000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -1.25000000E-01 3.75000000E-01 1.25000000E-01 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -1.25000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -3.75000000E-01 0.00000000E+00 -3.75000000E-01 -3.75000000E-01 1.25000000E-01 -2.50000000E-01 -3.75000000E-01 2.50000000E-01 -1.25000000E-01 -3.75000000E-01 3.75000000E-01 3.75000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 1.25000000E-01 -3.75000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 3.75000000E-01 -1.25000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -1.25000000E-01 0.00000000E+00 3.75000000E-01 -1.25000000E-01 1.25000000E-01 5.00000000E-01 -1.25000000E-01 2.50000000E-01 -3.75000000E-01 -1.25000000E-01 3.75000000E-01 -2.50000000E-01 -1.25000000E-01 5.00000000E-01 -1.25000000E-01 -1.25000000E-01 -3.75000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 -1.25000000E-01 1.25000000E-01 1.25000000E-01 -2.50000000E-01 2.50000000E-01 1.25000000E-01 -1.25000000E-01 2.50000000E-01 2.50000000E-01 -3.75000000E-01 3.75000000E-01 1.25000000E-01 -2.50000000E-01 3.75000000E-01 2.50000000E-01 -1.25000000E-01 3.75000000E-01 3.75000000E-01 5.00000000E-01 5.00000000E-01 1.25000000E-01 -3.75000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 3.75000000E-01 -1.25000000E-01 5.00000000E-01 5.00000000E-01 3.75000000E-01 -3.75000000E-01 1.25000000E-01 5.00000000E-01 -3.75000000E-01 2.50000000E-01 -3.75000000E-01 -3.75000000E-01 3.75000000E-01 -2.50000000E-01 -3.75000000E-01 5.00000000E-01 -1.25000000E-01 -3.75000000E-01 -3.75000000E-01 kpt4 -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -1.25000000E-01 0.00000000E+00 -1.25000000E-01 -1.25000000E-01 1.25000000E-01 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -3.75000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 1.25000000E-01 -1.25000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -1.25000000E-01 0.00000000E+00 -3.75000000E-01 -1.25000000E-01 1.25000000E-01 -2.50000000E-01 -1.25000000E-01 2.50000000E-01 -1.25000000E-01 -1.25000000E-01 3.75000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -1.25000000E-01 3.75000000E-01 1.25000000E-01 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -1.25000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -3.75000000E-01 0.00000000E+00 -3.75000000E-01 -3.75000000E-01 1.25000000E-01 -2.50000000E-01 -3.75000000E-01 2.50000000E-01 -1.25000000E-01 -3.75000000E-01 3.75000000E-01 3.75000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 1.25000000E-01 -3.75000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 3.75000000E-01 -1.25000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -1.25000000E-01 0.00000000E+00 3.75000000E-01 -1.25000000E-01 1.25000000E-01 5.00000000E-01 -1.25000000E-01 2.50000000E-01 -3.75000000E-01 -1.25000000E-01 3.75000000E-01 -2.50000000E-01 -1.25000000E-01 5.00000000E-01 -1.25000000E-01 -1.25000000E-01 -3.75000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 -1.25000000E-01 1.25000000E-01 1.25000000E-01 -2.50000000E-01 2.50000000E-01 1.25000000E-01 -1.25000000E-01 2.50000000E-01 2.50000000E-01 -3.75000000E-01 3.75000000E-01 1.25000000E-01 -2.50000000E-01 3.75000000E-01 2.50000000E-01 -1.25000000E-01 3.75000000E-01 3.75000000E-01 5.00000000E-01 5.00000000E-01 1.25000000E-01 -3.75000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 3.75000000E-01 -1.25000000E-01 5.00000000E-01 5.00000000E-01 3.75000000E-01 -3.75000000E-01 1.25000000E-01 5.00000000E-01 -3.75000000E-01 2.50000000E-01 -3.75000000E-01 -3.75000000E-01 3.75000000E-01 -2.50000000E-01 -3.75000000E-01 5.00000000E-01 -1.25000000E-01 -3.75000000E-01 -3.75000000E-01 kpt5 -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -1.25000000E-01 0.00000000E+00 -1.25000000E-01 -1.25000000E-01 1.25000000E-01 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -3.75000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 1.25000000E-01 -1.25000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -1.25000000E-01 0.00000000E+00 -3.75000000E-01 -1.25000000E-01 1.25000000E-01 -2.50000000E-01 -1.25000000E-01 2.50000000E-01 -1.25000000E-01 -1.25000000E-01 3.75000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -1.25000000E-01 3.75000000E-01 1.25000000E-01 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -1.25000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -3.75000000E-01 0.00000000E+00 -3.75000000E-01 -3.75000000E-01 1.25000000E-01 -2.50000000E-01 -3.75000000E-01 2.50000000E-01 -1.25000000E-01 -3.75000000E-01 3.75000000E-01 3.75000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 1.25000000E-01 -3.75000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 3.75000000E-01 -1.25000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -1.25000000E-01 0.00000000E+00 3.75000000E-01 -1.25000000E-01 1.25000000E-01 5.00000000E-01 -1.25000000E-01 2.50000000E-01 -3.75000000E-01 -1.25000000E-01 3.75000000E-01 -2.50000000E-01 -1.25000000E-01 5.00000000E-01 -1.25000000E-01 -1.25000000E-01 -3.75000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 1.25000000E-01 0.00000000E+00 -1.25000000E-01 1.25000000E-01 1.25000000E-01 -3.75000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 1.25000000E-01 -1.25000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 3.75000000E-01 0.00000000E+00 -3.75000000E-01 3.75000000E-01 1.25000000E-01 -2.50000000E-01 3.75000000E-01 2.50000000E-01 -1.25000000E-01 3.75000000E-01 3.75000000E-01 3.75000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 1.25000000E-01 -3.75000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 3.75000000E-01 -1.25000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -3.75000000E-01 0.00000000E+00 kpt6 -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -1.25000000E-01 0.00000000E+00 -1.25000000E-01 -1.25000000E-01 1.25000000E-01 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -3.75000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 1.25000000E-01 -1.25000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -1.25000000E-01 0.00000000E+00 -3.75000000E-01 -1.25000000E-01 1.25000000E-01 -2.50000000E-01 -1.25000000E-01 2.50000000E-01 -1.25000000E-01 -1.25000000E-01 3.75000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -1.25000000E-01 3.75000000E-01 1.25000000E-01 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -1.25000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -3.75000000E-01 0.00000000E+00 -3.75000000E-01 -3.75000000E-01 1.25000000E-01 -2.50000000E-01 -3.75000000E-01 2.50000000E-01 -1.25000000E-01 -3.75000000E-01 3.75000000E-01 3.75000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 1.25000000E-01 -3.75000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 3.75000000E-01 -1.25000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -1.25000000E-01 0.00000000E+00 3.75000000E-01 -1.25000000E-01 1.25000000E-01 5.00000000E-01 -1.25000000E-01 2.50000000E-01 -3.75000000E-01 -1.25000000E-01 3.75000000E-01 -2.50000000E-01 -1.25000000E-01 5.00000000E-01 -1.25000000E-01 -1.25000000E-01 -3.75000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 1.25000000E-01 0.00000000E+00 -1.25000000E-01 1.25000000E-01 1.25000000E-01 -3.75000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 1.25000000E-01 -1.25000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 3.75000000E-01 0.00000000E+00 -3.75000000E-01 3.75000000E-01 1.25000000E-01 -2.50000000E-01 3.75000000E-01 2.50000000E-01 -1.25000000E-01 3.75000000E-01 3.75000000E-01 3.75000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 1.25000000E-01 -3.75000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 3.75000000E-01 -1.25000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -3.75000000E-01 0.00000000E+00 outvar_i_n : Printing only first 50 k-points. kptopt1 1 kptopt2 2 kptopt3 2 kptopt4 2 kptopt5 3 kptopt6 3 kptrlatt 4 -4 4 -4 4 4 -4 -4 4 kptrlen 4.24400000E+01 P mkmem1 5 P mkmem2 32 P mkmem3 32 P mkmem4 32 P mkmem5 64 P mkmem6 64 P mkqmem1 5 P mkqmem2 32 P mkqmem3 32 P mkqmem4 32 P mkqmem5 64 P mkqmem6 64 P mk1mem1 5 P mk1mem2 32 P mk1mem3 32 P mk1mem4 32 P mk1mem5 64 P mk1mem6 64 natom 2 nband1 4 nband2 4 nband3 4 nband4 4 nband5 4 nband6 4 ndtset 6 ngfft1 12 12 12 ngfft2 12 12 12 ngfft3 12 12 12 ngfft4 12 12 12 ngfft5 15 15 15 ngfft6 15 15 15 ngfftdg 24 24 24 nkpt1 10 nkpt2 128 nkpt3 128 nkpt4 128 nkpt5 256 nkpt6 256 - npband1 2 - npband2 1 - npband3 1 - npband4 1 - npband5 1 - npband6 1 - np_spkpt1 2 - np_spkpt2 1 - np_spkpt3 1 - np_spkpt4 1 - np_spkpt5 1 - np_spkpt6 1 - nppert1 1 - nppert2 2 - nppert3 1 - nppert4 2 - nppert5 2 - nppert6 2 nqpt1 0 nqpt2 1 nqpt3 1 nqpt4 1 nqpt5 1 nqpt6 1 nstep 25 nsym 24 ntypat 2 occ1 2.000000 2.000000 2.000000 2.000000 occ2 2.000000 2.000000 2.000000 2.000000 occ3 2.000000 2.000000 2.000000 2.000000 occ4 2.000000 2.000000 2.000000 2.000000 occ5 2.000000 2.000000 2.000000 2.000000 occ6 2.000000 2.000000 2.000000 2.000000 optdriver1 0 optdriver2 1 optdriver3 1 optdriver4 1 optdriver5 1 optdriver6 1 paral_kgb1 1 paral_kgb2 0 paral_kgb3 0 paral_kgb4 0 paral_kgb5 0 paral_kgb6 0 paral_rf1 0 paral_rf2 1 paral_rf3 1 paral_rf4 1 paral_rf5 1 paral_rf6 1 pawecutdg 9.00000000E+00 Hartree prtpot1 0 prtpot2 1 prtpot3 1 prtpot4 1 prtpot5 1 prtpot6 1 qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00 qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00 qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00 qpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00 qpt5 2.50000000E-01 0.00000000E+00 0.00000000E+00 qpt6 -2.50000000E-01 5.00000000E-01 2.50000000E-01 rfelfd1 0 rfelfd2 2 rfelfd3 3 rfelfd4 0 rfelfd5 0 rfelfd6 0 rfphon1 0 rfphon2 0 rfphon3 0 rfphon4 1 rfphon5 1 rfphon6 1 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 216 symrel 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 -1 1 0 0 1 0 1 0 0 0 0 1 0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0 0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1 0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1 0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0 tolvrs1 0.00000000E+00 tolvrs2 1.00000000E-08 tolvrs3 1.00000000E-08 tolvrs4 1.00000000E-08 tolvrs5 1.00000000E-08 tolvrs6 1.00000000E-08 tolwfr1 1.00000000E-20 tolwfr2 0.00000000E+00 tolwfr3 0.00000000E+00 tolwfr4 0.00000000E+00 tolwfr5 0.00000000E+00 tolwfr6 0.00000000E+00 typat 1 2 useylm 1 wfoptalg1 114 wfoptalg2 10 wfoptalg3 10 wfoptalg4 10 wfoptalg5 10 wfoptalg6 10 wtk1 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375 0.09375 0.18750 0.03125 0.03125 wtk2 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 wtk3 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 wtk4 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 wtk5 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 wtk6 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 outvars : Printing only first 50 k-points. xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.4036425458E+00 1.4036425458E+00 1.4036425458E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.6525000000E+00 2.6525000000E+00 2.6525000000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 znucl 13.00000 33.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. chkinp: Checking input parameters for consistency, jdtset= 3. chkinp: Checking input parameters for consistency, jdtset= 4. chkinp: Checking input parameters for consistency, jdtset= 5. chkinp: Checking input parameters for consistency, jdtset= 6. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 2, nkpt: 10, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 39, } cutoff_energies: {ecut: 3.0, pawecutdg: 9.0, } 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: 1, } ... 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 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507 0.0942507 R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507 0.0942507 R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507 -0.0942507 Unit cell volume ucvol= 2.9859750E+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= 12 12 12 ecut(hartree)= 3.000 => boxcut(ratio)= 2.05142 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24 ecut(hartree)= 9.000 => boxcut(ratio)= 2.36878 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= 12.625002 Hartrees makes boxcut=2 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/trunk__gonze/tests/Psps_for_tests/al_ps.abinit.paw - pspatm: opening atomic psp file /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/trunk__gonze/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/ABINIT3/alps_gnu_9.3_openmpi/trunk__gonze/tests/Psps_for_tests/as_ps.paw - pspatm: opening atomic psp file /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/trunk__gonze/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 37.438 37.415 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 17, nstep: 25, nline: 4, wfoptalg: 114, } tolerances: {tolwfr: 1.00E-20, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -8.5708224432577 -8.571E+00 6.832E-06 6.762E-01 ETOT 2 -8.5626416178046 8.181E-03 2.442E-11 9.103E-02 ETOT 3 -8.5615616419450 1.080E-03 5.062E-09 8.258E-04 ETOT 4 -8.5615672857189 -5.644E-06 1.085E-11 7.786E-05 ETOT 5 -8.5615692484155 -1.963E-06 3.935E-12 1.332E-06 ETOT 6 -8.5615692602284 -1.181E-08 1.334E-13 1.801E-08 ETOT 7 -8.5615692600918 1.366E-10 1.897E-15 1.006E-09 ETOT 8 -8.5615692600577 3.412E-11 1.689E-16 9.216E-11 ETOT 9 -8.5615692600547 2.933E-12 8.990E-18 1.138E-12 ETOT 10 -8.5615692600533 1.457E-12 7.701E-20 6.022E-14 ETOT 11 -8.5615692600532 7.994E-14 1.396E-20 1.182E-15 ETOT 12 -8.5615692600533 -6.573E-14 6.920E-21 1.163E-16 At SCF step 12 max residual= 6.92E-21 < tolwfr= 1.00E-20 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.59935832E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.59935832E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.59935832E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.3050000, 5.3050000, ] - [ 5.3050000, 0.0000000, 5.3050000, ] - [ 5.3050000, 5.3050000, 0.0000000, ] lattice_lengths: [ 7.50240, 7.50240, 7.50240, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.9859750E+02 convergence: {deltae: -6.573E-14, res2: 1.163E-16, residm: 6.920E-21, diffor: null, } etotal : -8.56156926E+00 entropy : 0.00000000E+00 fermie : 9.46123278E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ 2.59935832E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.59935832E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.59935832E-04, ] pressure_GPa: -7.6476E+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 - [ -1.98268528E-31, -1.98268528E-31, 5.94805584E-31, ] - [ 1.98268528E-31, 1.98268528E-31, -5.94805584E-31, ] force_length_stats: {min: 6.57582315E-31, max: 6.57582315E-31, mean: 6.57582315E-31, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.01467 0.90293458 2 2.20863 3.10446781 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = -0.914678729878943 Compensation charge over fine fft grid = -0.914675800594583 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.35174 0.00125 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00125 12.93410 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.07804 0.00000 0.00000 -0.01057 0.00000 0.00000 0.00000 0.00000 0.00000 0.07804 0.00000 0.00000 -0.01057 0.00000 0.00000 0.00000 0.00000 0.00000 0.07804 0.00000 0.00000 -0.01057 0.00000 0.00000 -0.01057 0.00000 0.00000 0.09962 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01057 0.00000 0.00000 0.09962 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01057 0.00000 0.00000 0.09962 Atom # 2 0.26685 -0.06136 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06136 1.30418 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03810 0.00000 0.00000 -0.00624 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03810 0.00000 0.00000 -0.00624 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03810 0.00000 0.00000 -0.00624 0.00000 0.00000 -0.00624 0.00000 0.00000 -0.15381 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00624 0.00000 0.00000 -0.15381 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00624 0.00000 0.00000 -0.15381 Augmentation waves occupancies Rhoij: Atom # 1 1.27427 -0.00155 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00155 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.84691 0.00000 0.00000 -0.01345 0.00000 0.00000 0.00000 0.00000 0.00000 0.84691 0.00000 0.00000 -0.01345 0.00000 0.00000 0.00000 0.00000 0.00000 0.84691 0.00000 0.00000 -0.01345 0.00000 0.00000 -0.01345 0.00000 0.00000 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01345 0.00000 0.00000 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01345 0.00000 0.00000 0.00024 Atom # 2 1.79075 0.03625 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03625 0.00104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.74400 0.00000 0.00000 0.05902 0.00000 0.00000 0.00000 0.00000 0.00000 0.74400 0.00000 0.00000 0.05902 0.00000 0.00000 0.00000 0.00000 0.00000 0.74400 0.00000 0.00000 0.05902 0.00000 0.00000 0.05902 0.00000 0.00000 0.00475 0.00000 0.00000 0.00000 0.00000 0.00000 0.05902 0.00000 0.00000 0.00475 0.00000 0.00000 0.00000 0.00000 0.00000 0.05902 0.00000 0.00000 0.00475 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 93.015E-23; max= 69.196E-22 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 2.9750E-30; max dE/dt= 4.2073E-30; 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 1.40364254578497 1.40364254578497 1.40364254578497 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 3.7965533E-31 5.9480558E-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= 1.9522660E-29 3.0586130E-29 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.610000000000 10.610000000000 10.610000000000 bohr = 5.614570183140 5.614570183140 5.614570183140 angstroms prteigrs : about to open file t62_MPI4o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.09461 Average Vxc (hartree)= -0.32833 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 4, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord) -0.32419 -0.01211 0.06468 0.06698 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 3.37453305518794E+00 hartree : 7.61107248991365E-01 xc : -2.67247585320241E+00 Ewald energy : -8.47989583509473E+00 psp_core : 7.09143022770657E-01 local_psp : -2.36443713157987E+00 spherical_terms : 1.10456231717816E-01 total_energy : -8.56156926120923E+00 total_energy_eV : -2.32972147610741E+02 ... --- !EnergyTermsDC iteration_state : {dtset: 1, } comment : '"Double-counting" decomposition of free energy' band_energy : -6.28326808653127E-01 Ewald energy : -8.47989583509473E+00 psp_core : 7.09143022770657E-01 xc_dc : -2.46758771421331E-01 spherical_terms : 8.42691323452541E-02 total_energy_dc : -8.56156926005327E+00 total_energy_dc_eV : -2.32972147579286E+02 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.59935832E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.59935832E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.59935832E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -7.6476E+00 GPa] - sigma(1 1)= 7.64757493E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 7.64757493E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 7.64757493E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 2 ================================================================== - mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 2, } dimensions: {natom: 2, nkpt: 128, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 77, } cutoff_energies: {ecut: 3.0, pawecutdg: 9.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 1, rfelfd: 2, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. 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 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507 0.0942507 R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507 0.0942507 R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507 -0.0942507 Unit cell volume ucvol= 2.9859750E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees setup1 : take into account q-point for computing boxcut. Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 3.000 => boxcut(ratio)= 2.05142 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24 ecut(hartree)= 9.000 => boxcut(ratio)= 2.36878 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= 12.625002 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- ==> initialize data related to q vector <== The list of irreducible perturbations for this q vector is: 1) idir= 1 ipert= 3 2) idir= 2 ipert= 3 3) idir= 3 ipert= 3 ================================================================================ -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : derivative vs k along direction 1 The set of symmetries contains only one element for this perturbation. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: -3, nstep: 25, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-08, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -8.8291841983565 -8.829E+00 3.726E-02 0.000E+00 At SCF step 1 vres2 = 0.00E+00 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 21.970E-04; max= 37.260E-03 dfpt_looppert : ek2= 1.6833336546E+01 f-sum rule ratio= 1.1093626127E+00 prteigrs : about to open file t62_MPI4t_1WF1_EIG Expectation of eigenvalue derivatives (hartree) for nkpt= 128 k points: (in case of degenerate eigenvalues, averaged derivative) kpt# 1, nband= 4, wtk= 0.00781, kpt= -0.1250 -0.2500 0.0000 (reduced coord) -0.03170 -0.09096 0.15372 0.22863 prteigrs : prtvol=0 or 1, do not print more k-points. Nine components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 2.52260318E+01 eigvalue= -1.82799735E+00 local= -2.15516110E+01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs kin1= -1.86742742E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 6.82517293E+00 enl1= 1.17349367E+00 10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00 1-10 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -8.82918420E+00 11 Contribution from 1st-order change of wavefunctions overlap eovl1 = -7.87939291E-02 No Ewald or frozen-wf contrib.: the relaxation energy is the total one 2DEtotal= -0.8829184198E+01 Ha. Also 2DEtotal= -0.240254320392E+03 eV ( non-var. 2DEtotal : -8.8291841983E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : derivative vs k along direction 2 The set of symmetries contains only one element for this perturbation. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: -3, nstep: 25, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-08, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -8.8291841982533 -8.829E+00 3.726E-02 0.000E+00 At SCF step 1 vres2 = 0.00E+00 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 21.970E-04; max= 37.260E-03 dfpt_looppert : ek2= 1.6833336546E+01 f-sum rule ratio= 1.1093626127E+00 prteigrs : about to open file t62_MPI4t_1WF1_EIG Expectation of eigenvalue derivatives (hartree) for nkpt= 128 k points: (in case of degenerate eigenvalues, averaged derivative) kpt# 1, nband= 4, wtk= 0.00781, kpt= -0.1250 -0.2500 0.0000 (reduced coord) -0.14056 0.52068 0.10112 0.13647 prteigrs : prtvol=0 or 1, do not print more k-points. Nine components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 2.52260318E+01 eigvalue= -1.82799735E+00 local= -2.15516110E+01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs kin1= -1.86742742E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 6.82517293E+00 enl1= 1.17349367E+00 10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00 1-10 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -8.82918420E+00 11 Contribution from 1st-order change of wavefunctions overlap eovl1 = -7.87939291E-02 No Ewald or frozen-wf contrib.: the relaxation energy is the total one 2DEtotal= -0.8829184198E+01 Ha. Also 2DEtotal= -0.240254320389E+03 eV ( non-var. 2DEtotal : -8.8291841982E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : derivative vs k along direction 3 The set of symmetries contains only one element for this perturbation. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: -3, nstep: 25, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-08, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -8.8291841981501 -8.829E+00 3.726E-02 0.000E+00 At SCF step 1 vres2 = 0.00E+00 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 21.970E-04; max= 37.260E-03 dfpt_looppert : ek2= 1.6833336546E+01 f-sum rule ratio= 1.1093626127E+00 prteigrs : about to open file t62_MPI4t_1WF1_EIG Expectation of eigenvalue derivatives (hartree) for nkpt= 128 k points: (in case of degenerate eigenvalues, averaged derivative) kpt# 1, nband= 4, wtk= 0.00781, kpt= -0.1250 -0.2500 0.0000 (reduced coord) 0.08613 -0.21486 -0.12742 -0.18255 prteigrs : prtvol=0 or 1, do not print more k-points. Nine components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 2.52260318E+01 eigvalue= -1.82799735E+00 local= -2.15516110E+01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs kin1= -1.86742742E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 6.82517293E+00 enl1= 1.17349367E+00 10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00 1-10 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -8.82918420E+00 11 Contribution from 1st-order change of wavefunctions overlap eovl1 = -7.87939291E-02 No Ewald or frozen-wf contrib.: the relaxation energy is the total one 2DEtotal= -0.8829184198E+01 Ha. Also 2DEtotal= -0.240254320387E+03 eV ( non-var. 2DEtotal : -8.8291841981E+00 Ha) ================================================================================ ---- first-order wavefunction calculations are completed ---- respfn : d/dk was computed, but no 2DTE, so no DDB output. ================================================================================ == DATASET 3 ================================================================== - mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 3, } dimensions: {natom: 2, nkpt: 128, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 77, } cutoff_energies: {ecut: 3.0, pawecutdg: 9.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 1, rfelfd: 3, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. mkfilename : getddk/=0, take file _1WF from output of DATASET 2. 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 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507 0.0942507 R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507 0.0942507 R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507 -0.0942507 Unit cell volume ucvol= 2.9859750E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees setup1 : take into account q-point for computing boxcut. Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 3.000 => boxcut(ratio)= 2.05142 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24 ecut(hartree)= 9.000 => boxcut(ratio)= 2.36878 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= 12.625002 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- -open ddk wf file :t62_MPI4o_DS2_1WF7 -open ddk wf file :t62_MPI4o_DS2_1WF8 -open ddk wf file :t62_MPI4o_DS2_1WF9 ==> initialize data related to q vector <== The list of irreducible perturbations for this q vector is: 1) idir= 1 ipert= 4 ================================================================================ The perturbation idir= 2 ipert= 4 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. The perturbation idir= 3 ipert= 4 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : homogeneous electric field along direction 1 The set of symmetries contains only one element for this perturbation. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 - dfpt_looppert: read the DDK wavefunctions from file: t62_MPI4o_DS2_1WF7 --- !BeginCycle iteration_state: {dtset: 3, } solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-08, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -211.26681955159 -2.113E+02 2.283E+00 1.089E+04 ETOT 2 -223.56725273920 -1.230E+01 3.486E-03 6.491E+02 ETOT 3 -224.27414085750 -7.069E-01 3.692E-04 8.796E+00 ETOT 4 -224.28342033611 -9.279E-03 1.404E-05 1.400E-01 ETOT 5 -224.28348139808 -6.106E-05 3.289E-08 1.380E-02 ETOT 6 -224.28348743626 -6.038E-06 4.516E-09 2.423E-04 ETOT 7 -224.28348751859 -8.233E-08 3.981E-11 1.655E-05 ETOT 8 -224.28348752430 -5.705E-09 4.170E-12 3.642E-07 ETOT 9 -224.28348752450 -2.012E-10 4.064E-13 1.231E-08 ETOT 10 -224.28348752451 -1.268E-11 7.205E-15 3.187E-10 At SCF step 10 vres2 = 3.19E-10 < tolvrs= 1.00E-08 =>converged. -open ddk wf file :t62_MPI4o_DS2_1WF7 -open ddk wf file :t62_MPI4o_DS2_1WF8 -open ddk wf file :t62_MPI4o_DS2_1WF9 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 24.047E-16; max= 72.046E-16 Eight components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 7.77003978E+02 eigvalue= -8.06367834E+01 local= -7.57110404E+02 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs dotwf= -4.48566975E+02 Hartree= 2.98216685E+01 xc= -1.70581137E+01 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 2.71669877E+02 enl1= 0.00000000E+00 10: eventually, PAW "on-site" Hxc contribution: epaw1= 5.93265744E-01 1-10 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -2.24283488E+02 No Ewald or frozen-wf contrib.: the relaxation energy is the total one 2DEtotal= -0.2242834875E+03 Ha. Also 2DEtotal= -0.610306407249E+04 eV ( non-var. 2DEtotal : -2.2428348762E+02 Ha) ================================================================================ ---- first-order wavefunction calculations are completed ---- ==> Compute Derivative Database <== The violation of the charge neutrality conditions by the effective charges is as follows : atom electric field displacement direction 1 1 -0.040699 0.000000 1 2 -0.000000 0.000000 1 3 -0.000000 0.000000 2 1 -0.000000 0.000000 2 2 -0.039569 0.000000 2 3 0.000000 0.000000 3 1 0.000000 0.000000 3 2 0.000000 0.000000 3 3 -0.039532 0.000000 Effective charge tensors after imposition of the charge neutrality (if requested by user), and eventual restriction to some part : atom displacement 1 1 2.084684E+00 6.360345E-13 4.817711E-15 1 2 6.328717E-13 2.084345E+00 -6.204646E-13 1 3 1.183485E-14 -6.188815E-13 2.084370E+00 2 1 -2.084684E+00 -6.360345E-13 -4.817711E-15 2 2 -6.328717E-13 -2.084345E+00 6.204646E-13 2 3 -1.183485E-14 6.188815E-13 -2.084370E+00 Now, the imaginary part of the dynamical matrix is zeroed 2nd-order matrix (non-cartesian coordinates, masses not included, asr not included ) j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 4 -5.8774053525 0.0000000000 1 1 2 4 0.0001365538 0.0000000000 1 1 3 4 -0.0001365538 0.0000000000 2 1 1 4 0.0008446472 0.0000000000 2 1 2 4 -5.8781134460 0.0000000000 2 1 3 4 -0.0008446472 0.0000000000 3 1 1 4 0.0007080934 0.0000000000 3 1 2 4 -0.0007080934 0.0000000000 3 1 3 4 -5.8782499997 0.0000000000 1 2 1 4 -44.6365824487 0.0000000000 1 2 2 4 -0.0000198728 0.0000000000 1 2 3 4 0.0000198728 0.0000000000 2 2 1 4 0.0028203754 0.0000000000 2 2 2 4 -44.6394226969 0.0000000000 2 2 3 4 -0.0028203754 0.0000000000 3 2 1 4 0.0028402482 0.0000000000 3 2 2 4 -0.0028402482 0.0000000000 3 2 3 4 -44.6394028241 0.0000000000 1 4 1 1 -5.8774053525 0.0000000000 1 4 2 1 0.0008446472 0.0000000000 1 4 3 1 0.0007080934 0.0000000000 1 4 1 2 -44.6365824487 0.0000000000 1 4 2 2 0.0028203754 0.0000000000 1 4 3 2 0.0028402482 0.0000000000 1 4 1 4 -224.2834876232 0.0000000000 1 4 2 4 74.7611625411 0.0000000000 1 4 3 4 74.7611625411 0.0000000000 2 4 1 1 0.0001365538 0.0000000000 2 4 2 1 -5.8781134460 0.0000000000 2 4 3 1 -0.0007080934 0.0000000000 2 4 1 2 -0.0000198728 0.0000000000 2 4 2 2 -44.6394226969 0.0000000000 2 4 3 2 -0.0028402482 0.0000000000 2 4 1 4 74.7611625411 0.0000000000 2 4 2 4 -224.2834876232 0.0000000000 2 4 3 4 74.7611625411 0.0000000000 3 4 1 1 -0.0001365538 0.0000000000 3 4 2 1 -0.0008446472 0.0000000000 3 4 3 1 -5.8782499997 0.0000000000 3 4 1 2 0.0000198728 0.0000000000 3 4 2 2 -0.0028203754 0.0000000000 3 4 3 2 -44.6394028241 0.0000000000 3 4 1 4 74.7611625411 0.0000000000 3 4 2 4 74.7611625411 0.0000000000 3 4 3 4 -224.2834876232 0.0000000000 1 5 1 4 -0.0049290587 0.0000000000 2 5 1 4 0.0011615488 0.0000000000 3 5 1 4 0.0040276445 0.0000000000 1 6 1 4 2.0187161009 0.0000000000 2 6 1 4 -2.0144027788 0.0000000000 3 6 1 4 -2.0141603241 0.0000000000 Dielectric tensor, in cartesian coordinates, j1 j2 matrix element dir pert dir pert real part imaginary part 1 4 1 4 9.9716181487 -0.0000000000 1 4 2 4 -0.0000000000 -0.0000000000 1 4 3 4 -0.0000000000 -0.0000000000 2 4 1 4 -0.0000000000 -0.0000000000 2 4 2 4 9.9716181487 -0.0000000000 2 4 3 4 -0.0000000000 -0.0000000000 3 4 1 4 -0.0000000000 -0.0000000000 3 4 2 4 -0.0000000000 -0.0000000000 3 4 3 4 9.9716181487 -0.0000000000 Effective charges, in cartesian coordinates, (from electric field response) if specified in the inputs, charge neutrality has been imposed j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 4 2.0846842075 0.0000000000 2 1 1 4 0.0000000000 0.0000000000 3 1 1 4 0.0000000000 0.0000000000 1 2 1 4 -2.0846842075 0.0000000000 2 2 1 4 -0.0000000000 0.0000000000 3 2 1 4 -0.0000000000 0.0000000000 1 1 2 4 0.0000000000 0.0000000000 2 1 2 4 2.0843448645 0.0000000000 3 1 2 4 -0.0000000000 0.0000000000 1 2 2 4 -0.0000000000 0.0000000000 2 2 2 4 -2.0843448645 0.0000000000 3 2 2 4 0.0000000000 0.0000000000 1 1 3 4 0.0000000000 0.0000000000 2 1 3 4 -0.0000000000 0.0000000000 3 1 3 4 2.0843697605 0.0000000000 1 2 3 4 -0.0000000000 0.0000000000 2 2 3 4 0.0000000000 0.0000000000 3 2 3 4 -2.0843697605 0.0000000000 Warning: The rigid-atom proper piezoelectric tensor from electric field response requires nsym=1 ================================================================================ == DATASET 4 ================================================================== - mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 4, } dimensions: {natom: 2, nkpt: 128, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 77, } cutoff_energies: {ecut: 3.0, pawecutdg: 9.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 1, rfphon: 1, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. mkfilename : getddk/=0, take file _1WF from output of DATASET 2. 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 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507 0.0942507 R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507 0.0942507 R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507 -0.0942507 Unit cell volume ucvol= 2.9859750E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees setup1 : take into account q-point for computing boxcut. Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 3.000 => boxcut(ratio)= 2.05142 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24 ecut(hartree)= 9.000 => boxcut(ratio)= 2.36878 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= 12.625002 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- -open ddk wf file :t62_MPI4o_DS2_1WF7 -open ddk wf file :t62_MPI4o_DS2_1WF8 -open ddk wf file :t62_MPI4o_DS2_1WF9 ==> initialize data related to q vector <== The list of irreducible perturbations for this q vector is: 1) idir= 1 ipert= 1 2) idir= 1 ipert= 2 ================================================================================ The perturbation idir= 2 ipert= 1 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. The perturbation idir= 3 ipert= 1 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. The perturbation idir= 2 ipert= 2 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. The perturbation idir= 3 ipert= 2 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : displacement of atom 1 along direction 1 Found 2 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 72 . -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 4, } solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-08, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 6.7948844249077 -1.190E+01 1.186E-02 1.467E+03 ETOT 2 5.5318132172091 -1.263E+00 3.838E-04 1.806E+02 ETOT 3 5.3695319107783 -1.623E-01 9.172E-05 1.305E+00 ETOT 4 5.3685405246372 -9.914E-04 8.138E-07 4.244E-02 ETOT 5 5.3685161043046 -2.442E-05 2.202E-08 6.732E-04 ETOT 6 5.3685157208159 -3.835E-07 3.284E-10 3.248E-05 ETOT 7 5.3685156920027 -2.881E-08 2.158E-11 1.052E-06 ETOT 8 5.3685156915270 -4.756E-10 3.166E-13 1.150E-08 ETOT 9 5.3685156915211 -5.928E-12 4.431E-15 9.029E-10 At SCF step 9 vres2 = 9.03E-10 < tolvrs= 1.00E-08 =>converged. -open ddk wf file :t62_MPI4o_DS2_1WF7 -open ddk wf file :t62_MPI4o_DS2_1WF8 -open ddk wf file :t62_MPI4o_DS2_1WF9 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 11.533E-16; max= 44.305E-16 Fourteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.48075067E+01 eigvalue= 3.32611107E-01 local= -8.89340663E+00 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.06305856E+01 Hartree= 3.77803296E+00 xc= -1.88079056E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 4.37929439E+00 enl1= -5.22701820E+00 10: eventually, PAW "on-site" Hxc contribution: epaw1= 9.56100710E-03 1-10 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.33247949E+01 11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= -1.02174952E+01 fr.nonlo= 1.73789629E+01 Ewald= 1.18438931E+01 14,15 Frozen wf xc core corrections (1) and (2) frxc 1 = -3.55963135E-01 frxc 2 = 4.39129276E-02 16 Contribution from 1st-order change of wavefunctions overlap eovl1 = -3.95993377E-01 Resulting in : 2DEtotal= 0.5368515692E+01 Ha. Also 2DEtotal= 0.146084741240E+03 eV (2DErelax= -1.3324794916E+01 Ha. 2DEnonrelax= 1.8693310607E+01 Ha) ( non-var. 2DEtotal : 5.3685153129E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : displacement of atom 2 along direction 1 Found 2 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 72 . -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 4, } solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-08, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 34.384284251117 -7.194E+01 1.328E-01 2.495E+04 ETOT 2 7.0326974265101 -2.735E+01 8.232E-03 1.462E+03 ETOT 3 5.5016172298742 -1.531E+00 7.827E-04 1.718E+01 ETOT 4 5.4868359178685 -1.478E-02 2.280E-05 1.797E-01 ETOT 5 5.4867308856422 -1.050E-04 1.320E-07 2.529E-03 ETOT 6 5.4867293692780 -1.516E-06 9.861E-10 2.014E-04 ETOT 7 5.4867292828955 -8.638E-08 4.089E-11 3.247E-06 ETOT 8 5.4867292807545 -2.141E-09 2.261E-12 1.445E-07 ETOT 9 5.4867292806568 -9.769E-11 4.509E-14 1.053E-08 ETOT 10 5.4867292806496 -7.162E-12 4.991E-15 1.667E-10 At SCF step 10 vres2 = 1.67E-10 < tolvrs= 1.00E-08 =>converged. -open ddk wf file :t62_MPI4o_DS2_1WF7 -open ddk wf file :t62_MPI4o_DS2_1WF8 -open ddk wf file :t62_MPI4o_DS2_1WF9 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 17.808E-16; max= 49.908E-16 Fourteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.03067793E+02 eigvalue= 2.51914334E-01 local= -5.35856929E+01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -1.67799924E+02 Hartree= 3.50801328E+01 xc= -1.25599521E+01 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 5.11923254E+00 enl1= -1.04221319E+01 10: eventually, PAW "on-site" Hxc contribution: epaw1= 9.57999156E-03 1-10 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.00839049E+02 11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 5.01490646E+01 fr.nonlo= 4.36981956E+01 Ewald= 1.18438931E+01 14,15 Frozen wf xc core corrections (1) and (2) frxc 1 = -3.45813457E-01 frxc 2 = 9.80438167E-01 16 Contribution from 1st-order change of wavefunctions overlap eovl1 = -1.17280216E+01 Resulting in : 2DEtotal= 0.5486729281E+01 Ha. Also 2DEtotal= 0.149301496592E+03 eV (2DErelax= -1.0083904880E+02 Ha. 2DEnonrelax= 1.0632577808E+02 Ha) ( non-var. 2DEtotal : 5.4867285346E+00 Ha) ================================================================================ ---- first-order wavefunction calculations are completed ---- ==> Compute Derivative Database <== 2nd-order matrix (non-cartesian coordinates, masses not included, asr not included ) j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 1 5.3685153127 0.0000000000 1 1 2 1 2.6842576563 0.0000000000 1 1 3 1 2.6842576563 0.0000000000 1 1 1 2 -5.4184217692 -0.0000000000 1 1 2 2 -2.7092108846 0.0000000000 1 1 3 2 -2.7092108846 0.0000000000 1 1 1 4 -5.8763418649 0.0000000000 1 1 2 4 0.0001365538 0.0000000000 1 1 3 4 -0.0001365538 0.0000000000 2 1 1 1 2.6842576563 0.0000000000 2 1 2 1 5.3685153127 0.0000000000 2 1 3 1 2.6842576563 0.0000000000 2 1 1 2 -2.7092108846 0.0000000000 2 1 2 2 -5.4184217692 -0.0000000000 2 1 3 2 -2.7092108846 0.0000000000 2 1 1 4 0.0008446472 0.0000000000 2 1 2 4 -5.8770499584 0.0000000000 2 1 3 4 -0.0008446472 0.0000000000 3 1 1 1 2.6842576563 0.0000000000 3 1 2 1 2.6842576563 0.0000000000 3 1 3 1 5.3685153127 0.0000000000 3 1 1 2 -2.7092108846 0.0000000000 3 1 2 2 -2.7092108846 0.0000000000 3 1 3 2 -5.4184217692 0.0000000000 3 1 1 4 0.0007080934 0.0000000000 3 1 2 4 -0.0007080934 0.0000000000 3 1 3 4 -5.8771865121 0.0000000000 1 2 1 1 -5.4184200465 0.0000000000 1 2 2 1 -2.7092100232 -0.0000000000 1 2 3 1 -2.7092100232 -0.0000000000 1 2 1 2 5.4867285017 0.0000000000 1 2 2 2 2.7433642509 0.0000000000 1 2 3 2 2.7433642509 0.0000000000 1 2 1 4 -44.6133878441 0.0000000000 1 2 2 4 -0.0000198728 0.0000000000 1 2 3 4 0.0000198728 0.0000000000 2 2 1 1 -2.7092100232 -0.0000000000 2 2 2 1 -5.4184200465 0.0000000000 2 2 3 1 -2.7092100232 -0.0000000000 2 2 1 2 2.7433642509 0.0000000000 2 2 2 2 5.4867285017 0.0000000000 2 2 3 2 2.7433642509 0.0000000000 2 2 1 4 0.0028203754 0.0000000000 2 2 2 4 -44.6162280923 0.0000000000 2 2 3 4 -0.0028203754 0.0000000000 3 2 1 1 -2.7092100232 -0.0000000000 3 2 2 1 -2.7092100232 -0.0000000000 3 2 3 1 -5.4184200465 -0.0000000000 3 2 1 2 2.7433642509 0.0000000000 3 2 2 2 2.7433642509 0.0000000000 3 2 3 2 5.4867285017 0.0000000000 3 2 1 4 0.0028402482 0.0000000000 3 2 2 4 -0.0028402482 0.0000000000 3 2 3 4 -44.6162082195 0.0000000000 1 4 1 1 -5.8763418649 0.0000000000 1 4 2 1 0.0008446472 0.0000000000 1 4 3 1 0.0007080934 0.0000000000 1 4 1 2 -44.6133878441 0.0000000000 1 4 2 2 0.0028203754 0.0000000000 1 4 3 2 0.0028402482 0.0000000000 2 4 1 1 0.0001365538 0.0000000000 2 4 2 1 -5.8770499584 0.0000000000 2 4 3 1 -0.0007080934 0.0000000000 2 4 1 2 -0.0000198728 0.0000000000 2 4 2 2 -44.6162280923 0.0000000000 2 4 3 2 -0.0028402482 0.0000000000 3 4 1 1 -0.0001365538 0.0000000000 3 4 2 1 -0.0008446472 0.0000000000 3 4 3 1 -5.8771865121 0.0000000000 3 4 1 2 0.0000198728 0.0000000000 3 4 2 2 -0.0028203754 0.0000000000 3 4 3 2 -44.6162082195 0.0000000000 Dynamical matrix, in cartesian coordinates, if specified in the inputs, asr has been imposed j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 1 0.0962658024 0.0000000000 1 1 2 1 -0.0000000000 -0.0000000000 1 1 3 1 -0.0000000000 0.0000000000 1 1 1 2 -0.0962658024 -0.0000000000 1 1 2 2 0.0000000000 0.0000000000 1 1 3 2 0.0000000000 -0.0000000000 2 1 1 1 -0.0000000000 -0.0000000000 2 1 2 1 0.0962658024 -0.0000000000 2 1 3 1 -0.0000000000 0.0000000000 2 1 1 2 0.0000000000 0.0000000000 2 1 2 2 -0.0962658024 0.0000000000 2 1 3 2 0.0000000000 -0.0000000000 3 1 1 1 -0.0000000000 0.0000000000 3 1 2 1 -0.0000000000 0.0000000000 3 1 3 1 0.0962658024 0.0000000000 3 1 1 2 0.0000000000 -0.0000000000 3 1 2 2 0.0000000000 -0.0000000000 3 1 3 2 -0.0962658024 -0.0000000000 1 2 1 1 -0.0962657718 0.0000000000 1 2 2 1 0.0000000000 -0.0000000000 1 2 3 1 0.0000000000 0.0000000000 1 2 1 2 0.0962657718 -0.0000000000 1 2 2 2 -0.0000000000 0.0000000000 1 2 3 2 -0.0000000000 -0.0000000000 2 2 1 1 0.0000000000 -0.0000000000 2 2 2 1 -0.0962657718 -0.0000000000 2 2 3 1 0.0000000000 0.0000000000 2 2 1 2 -0.0000000000 0.0000000000 2 2 2 2 0.0962657718 0.0000000000 2 2 3 2 -0.0000000000 -0.0000000000 3 2 1 1 0.0000000000 0.0000000000 3 2 2 1 0.0000000000 0.0000000000 3 2 3 1 -0.0962657718 0.0000000000 3 2 1 2 -0.0000000000 -0.0000000000 3 2 2 2 -0.0000000000 -0.0000000000 3 2 3 2 0.0962657718 -0.0000000000 Effective charges, in cartesian coordinates, (from phonon response) if specified in the inputs, charge neutrality has been imposed j1 j2 matrix element dir pert dir pert real part imaginary part 1 4 1 1 2.0645040186 0.0000000000 2 4 1 1 -0.0000000000 0.0000000000 3 4 1 1 -0.0000000000 0.0000000000 1 4 2 1 0.0000000000 0.0000000000 2 4 2 1 2.0647294117 0.0000000000 3 4 2 1 -0.0000000000 0.0000000000 1 4 3 1 0.0000000000 0.0000000000 2 4 3 1 0.0000000000 0.0000000000 3 4 3 1 2.0647728781 0.0000000000 1 4 1 2 -2.1013421197 0.0000000000 2 4 1 2 -0.0000000000 0.0000000000 3 4 1 2 -0.0000000000 0.0000000000 1 4 2 2 -0.0000000000 0.0000000000 2 4 2 2 -2.1004380406 0.0000000000 3 4 2 2 0.0000000000 0.0000000000 1 4 3 2 -0.0000000000 0.0000000000 2 4 3 2 0.0000000000 0.0000000000 3 4 3 2 -2.1004443663 0.0000000000 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000 Phonon energies in Hartree : 0.000000E+00 0.000000E+00 0.000000E+00 1.631597E-03 1.631597E-03 1.631597E-03 Phonon frequencies in cm-1 : - 0.000000E+00 0.000000E+00 0.000000E+00 3.580941E+02 3.580941E+02 - 3.580941E+02 ================================================================================ == DATASET 5 ================================================================== - mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 5, } dimensions: {natom: 2, nkpt: 256, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 77, } cutoff_energies: {ecut: 3.0, pawecutdg: 9.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 1, rfphon: 1, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. 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 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507 0.0942507 R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507 0.0942507 R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507 -0.0942507 Unit cell volume ucvol= 2.9859750E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees setup1 : take into account q-point for computing boxcut. Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.2500 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 3.000 => boxcut(ratio)= 2.31496 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= 4.019288 Hartrees makes boxcut=2 Fine grid specifications (used for densities): getcut: wavevector= 0.2500 0.0000 0.0000 ngfft= 24 24 24 ecut(hartree)= 9.000 => boxcut(ratio)= 2.31969 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= 12.107180 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- ==> initialize data related to q vector <== The list of irreducible perturbations for this q vector is: 1) idir= 1 ipert= 1 2) idir= 2 ipert= 1 3) idir= 1 ipert= 2 4) idir= 2 ipert= 2 ================================================================================ The perturbation idir= 3 ipert= 1 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. The perturbation idir= 3 ipert= 2 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.250000 0.000000 0.000000 Perturbation : displacement of atom 1 along direction 1 Found 2 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 144 . -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 5, } solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-08, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 327.16194580939 2.937E+02 1.643E-01 3.109E+06 ETOT 2 16.075826387452 -3.111E+02 9.876E-02 1.042E+05 ETOT 3 7.5790760375509 -8.497E+00 4.042E-03 1.346E+04 ETOT 4 6.3530549016337 -1.226E+00 5.823E-04 6.668E+01 ETOT 5 6.3440630718783 -8.992E-03 6.285E-06 1.031E+00 ETOT 6 6.3438154906345 -2.476E-04 1.464E-07 1.650E-02 ETOT 7 6.3438088598838 -6.631E-06 3.866E-09 2.097E-03 ETOT 8 6.3438084914060 -3.685E-07 2.598E-10 8.480E-05 ETOT 9 6.3438084741803 -1.723E-08 1.267E-11 5.250E-06 ETOT 10 6.3438084729877 -1.193E-09 9.075E-13 1.055E-07 ETOT 11 6.3438084729630 -2.465E-11 1.401E-14 9.798E-09 At SCF step 11 vres2 = 9.80E-09 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 45.976E-16; max= 14.011E-15 Fourteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.94577640E+01 eigvalue= 6.18255180E-02 local= -1.32767953E+01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -4.54418404E+01 Hartree= 1.50335727E+01 xc= -2.26390834E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 6.15050519E+00 enl1= -6.83419624E+00 10: eventually, PAW "on-site" Hxc contribution: epaw1= 1.92002012E-02 1-10 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -2.70938728E+01 11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= -1.02174952E+01 fr.nonlo= 1.83999585E+01 Ewald= 2.55672593E+01 14,15 Frozen wf xc core corrections (1) and (2) frxc 1 = -3.55954372E-01 frxc 2 = 4.39129276E-02 16 Contribution from 1st-order change of wavefunctions overlap eovl1 = -9.55857242E-01 Resulting in : 2DEtotal= 0.6343808473E+01 Ha. Also 2DEtotal= 0.172623807492E+03 eV (2DErelax= -2.7093872754E+01 Ha. 2DEnonrelax= 3.3437681226E+01 Ha) ( non-var. 2DEtotal : 6.3438056582E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.250000 0.000000 0.000000 Perturbation : displacement of atom 1 along direction 2 The set of symmetries contains only one element for this perturbation. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 5, } solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-08, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 7.7473880554062 -1.147E+01 1.681E-02 2.574E+03 ETOT 2 5.4030865521430 -2.344E+00 7.662E-04 2.343E+02 ETOT 3 5.1893820951042 -2.137E-01 1.159E-04 2.892E+00 ETOT 4 5.1870427338539 -2.339E-03 3.861E-06 6.550E-02 ETOT 5 5.1870033489799 -3.938E-05 5.179E-08 1.174E-03 ETOT 6 5.1870025193847 -8.296E-07 9.695E-10 1.543E-04 ETOT 7 5.1870023621965 -1.572E-07 8.755E-11 1.187E-06 ETOT 8 5.1870023616957 -5.008E-10 1.296E-12 5.231E-08 ETOT 9 5.1870023616462 -4.951E-11 3.392E-14 1.017E-09 At SCF step 9 vres2 = 1.02E-09 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.072E-15; max= 33.924E-15 Fourteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.56088145E+01 eigvalue= 2.20104413E-01 local= -9.13782295E+00 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.34171679E+01 Hartree= 4.39704169E+00 xc= -2.00244531E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 4.10710474E+00 enl1= -3.81932238E+00 10: eventually, PAW "on-site" Hxc contribution: epaw1= 1.16300147E-02 1-10 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.40320631E+01 11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= -1.02174952E+01 fr.nonlo= 1.74154049E+01 Ewald= 1.23331987E+01 14,15 Frozen wf xc core corrections (1) and (2) frxc 1 = -3.55955889E-01 frxc 2 = 4.39129276E-02 16 Contribution from 1st-order change of wavefunctions overlap eovl1 = -4.13818569E-01 Resulting in : 2DEtotal= 0.5187002362E+01 Ha. Also 2DEtotal= 0.141145512345E+03 eV (2DErelax= -1.4032063128E+01 Ha. 2DEnonrelax= 1.9219065490E+01 Ha) ( non-var. 2DEtotal : 5.1870017847E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.250000 0.000000 0.000000 Perturbation : displacement of atom 2 along direction 1 Found 2 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 144 . -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 5, } solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-08, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 1486.5770942726 1.330E+03 9.498E-01 1.361E+07 ETOT 2 31.487875856445 -1.455E+03 4.640E-01 2.634E+05 ETOT 3 9.2666912044379 -2.222E+01 1.148E-02 3.199E+04 ETOT 4 6.3472866265545 -2.919E+00 1.689E-03 3.609E+02 ETOT 5 6.3090210395037 -3.827E-02 2.530E-05 2.220E+00 ETOT 6 6.3081860756758 -8.350E-04 5.400E-07 1.971E-01 ETOT 7 6.3081537826297 -3.229E-05 1.939E-08 7.928E-03 ETOT 8 6.3081522912227 -1.491E-06 1.226E-09 4.469E-04 ETOT 9 6.3081522048392 -8.638E-08 6.175E-11 1.248E-05 ETOT 10 6.3081522003868 -4.452E-09 2.874E-12 2.386E-07 ETOT 11 6.3081522002929 -9.396E-11 6.607E-14 1.137E-08 ETOT 12 6.3081522002851 -7.788E-12 4.334E-15 5.681E-10 At SCF step 12 vres2 = 5.68E-10 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.434E-16; max= 43.337E-16 Fourteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 9.62388720E+01 eigvalue= 8.26532721E-01 local= -4.77143544E+01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.58886125E+02 Hartree= 7.36220007E+01 xc= -1.19511333E+01 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 3.66058356E+00 enl1= -5.72070403E+00 10: eventually, PAW "on-site" Hxc contribution: epaw1= 1.95473758E-02 1-10 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.49904780E+02 11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 5.01490646E+01 fr.nonlo= 5.54648915E+01 Ewald= 4.99643548E+01 14,15 Frozen wf xc core corrections (1) and (2) frxc 1 = -3.45816990E-01 frxc 2 = 9.80438167E-01 16 Contribution from 1st-order change of wavefunctions overlap eovl1 = -1.76013647E+01 Resulting in : 2DEtotal= 0.6308152200E+01 Ha. Also 2DEtotal= 0.171653550969E+03 eV (2DErelax= -1.4990477984E+02 Ha. 2DEnonrelax= 1.5621293204E+02 Ha) ( non-var. 2DEtotal : 6.3081531079E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.250000 0.000000 0.000000 Perturbation : displacement of atom 2 along direction 2 The set of symmetries contains only one element for this perturbation. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 5, } solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-08, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 39.593571921376 -6.851E+01 1.403E-01 3.080E+04 ETOT 2 7.2332391623272 -3.236E+01 1.099E-02 1.742E+03 ETOT 3 5.4860959441030 -1.747E+00 9.692E-04 1.927E+01 ETOT 4 5.4697463879601 -1.635E-02 2.530E-05 2.245E-01 ETOT 5 5.4696226266955 -1.238E-04 2.995E-07 5.090E-03 ETOT 6 5.4696185630467 -4.064E-06 3.332E-09 3.224E-04 ETOT 7 5.4696183741070 -1.889E-07 1.764E-10 4.927E-06 ETOT 8 5.4696183713665 -2.740E-09 6.463E-12 1.361E-07 ETOT 9 5.4696183712852 -8.129E-11 4.146E-14 8.040E-09 At SCF step 9 vres2 = 8.04E-09 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.442E-15; max= 41.462E-15 Fourteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.03379619E+02 eigvalue= -7.81782987E-03 local= -5.37302079E+01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -1.71895799E+02 Hartree= 3.65662686E+01 xc= -1.25342714E+01 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 5.02584092E+00 enl1= -9.44881809E+00 10: eventually, PAW "on-site" Hxc contribution: epaw1= 9.83345149E-03 1-10 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.02635352E+02 11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 5.01490646E+01 fr.nonlo= 4.41182094E+01 Ewald= 1.32030752E+01 14,15 Frozen wf xc core corrections (1) and (2) frxc 1 = -3.45816729E-01 frxc 2 = 9.80438167E-01 16 Contribution from 1st-order change of wavefunctions overlap eovl1 = -1.19630309E+01 Resulting in : 2DEtotal= 0.5469618371E+01 Ha. Also 2DEtotal= 0.148835885069E+03 eV (2DErelax= -1.0263535231E+02 Ha. 2DEnonrelax= 1.0810497069E+02 Ha) ( non-var. 2DEtotal : 5.4696311399E+00 Ha) ================================================================================ ---- first-order wavefunction calculations are completed ---- ==> Compute Derivative Database <== 2nd-order matrix (non-cartesian coordinates, masses not included, asr not included ) j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 1 6.3438055040 -0.0000000101 1 1 2 1 2.5935008881 -0.0000000000 1 1 3 1 2.5935008881 -0.0000000000 1 1 1 2 -3.4028500755 2.5915612674 1 1 2 2 -2.5166552707 0.1388558617 1 1 3 2 -2.5166552707 0.1388558617 2 1 1 1 2.5935008881 -0.0000000000 2 1 2 1 5.1870017763 -0.0000000000 2 1 3 1 2.5935008881 -0.0000000000 2 1 1 2 -2.5166552707 0.1388558617 2 1 2 2 -5.0333105414 0.2777117235 2 1 3 2 -2.5166552707 0.1388558617 3 1 1 1 2.5935008881 -0.0000000000 3 1 2 1 2.5935008881 -0.0000000000 3 1 3 1 5.1870017763 -0.0000000000 3 1 1 2 -2.5166552707 0.1388558617 3 1 2 2 -2.5166552707 0.1388558617 3 1 3 2 -5.0333105414 0.2777117235 1 2 1 1 -3.4028534496 -2.5915662212 1 2 2 1 -2.5166535001 -0.1388576383 1 2 3 1 -2.5166535001 -0.1388576383 1 2 1 2 6.3081593215 -0.0000003201 1 2 2 2 2.7348155558 -0.0000000000 1 2 3 2 2.7348155558 -0.0000000000 2 2 1 1 -2.5166535001 -0.1388576383 2 2 2 1 -5.0333070002 -0.2777152767 2 2 3 1 -2.5166535001 -0.1388576383 2 2 1 2 2.7348155558 -0.0000000000 2 2 2 2 5.4696311115 -0.0000000000 2 2 3 2 2.7348155558 -0.0000000000 3 2 1 1 -2.5166535001 -0.1388576383 3 2 2 1 -2.5166535001 -0.1388576383 3 2 3 1 -5.0333070002 -0.2777152767 3 2 1 2 2.7348155558 -0.0000000000 3 2 2 2 2.7348155558 -0.0000000000 3 2 3 2 5.4696311115 -0.0000000000 Dynamical matrix, in cartesian coordinates, if specified in the inputs, asr has been imposed j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 1 0.1024304182 -0.0000000001 1 1 2 1 -0.0102761140 0.0000000001 1 1 3 1 -0.0102761140 0.0000000001 1 1 1 2 -0.0749400661 0.0254883136 1 1 2 2 -0.0144836995 -0.0205543784 1 1 3 2 -0.0144836995 -0.0205543784 2 1 1 1 -0.0102761140 0.0000000001 2 1 2 1 0.1024304182 -0.0000000001 2 1 3 1 0.0102761140 -0.0000000001 2 1 1 2 -0.0144836995 -0.0205543784 2 1 2 2 -0.0749400661 0.0254883136 2 1 3 2 0.0144836995 0.0205543784 3 1 1 1 -0.0102761140 0.0000000001 3 1 2 1 0.0102761140 -0.0000000001 3 1 3 1 0.1024304182 -0.0000000001 3 1 1 2 -0.0144836995 -0.0205543784 3 1 2 2 0.0144836995 0.0205543784 3 1 3 2 -0.0749400661 0.0254883136 1 2 1 1 -0.0749400646 -0.0254883892 1 2 2 1 -0.0144836380 0.0205543909 1 2 3 1 -0.0144836380 0.0205543909 1 2 1 2 0.1046244179 -0.0000000028 1 2 2 2 -0.0074488102 0.0000000028 1 2 3 2 -0.0074488102 0.0000000028 2 2 1 1 -0.0144836380 0.0205543909 2 2 2 1 -0.0749400646 -0.0254883892 2 2 3 1 0.0144836380 -0.0205543909 2 2 1 2 -0.0074488102 0.0000000028 2 2 2 2 0.1046244179 -0.0000000028 2 2 3 2 0.0074488102 -0.0000000028 3 2 1 1 -0.0144836380 0.0205543909 3 2 2 1 0.0144836380 -0.0205543909 3 2 3 1 -0.0749400646 -0.0254883892 3 2 1 2 -0.0074488102 0.0000000028 3 2 2 2 0.0074488102 -0.0000000028 3 2 3 2 0.1046244179 -0.0000000028 Phonon wavevector (reduced coordinates) : 0.25000 0.00000 0.00000 Phonon energies in Hartree : 2.344472E-04 2.344472E-04 6.395377E-04 1.590664E-03 1.590664E-03 1.722377E-03 Phonon frequencies in cm-1 : - 5.145522E+01 5.145522E+01 1.403623E+02 3.491103E+02 3.491103E+02 - 3.780180E+02 ================================================================================ == DATASET 6 ================================================================== - mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 6, } dimensions: {natom: 2, nkpt: 256, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 77, } cutoff_energies: {ecut: 3.0, pawecutdg: 9.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 1, rfphon: 1, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. 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 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507 0.0942507 R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507 0.0942507 R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507 -0.0942507 Unit cell volume ucvol= 2.9859750E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees setup1 : take into account q-point for computing boxcut. Coarse grid specifications (used for wave-functions): getcut: wavevector= -0.2500 0.5000 0.2500 ngfft= 15 15 15 ecut(hartree)= 3.000 => boxcut(ratio)= 2.23222 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= 3.737088 Hartrees makes boxcut=2 Fine grid specifications (used for densities): getcut: wavevector= -0.2500 0.5000 0.2500 ngfft= 24 24 24 ecut(hartree)= 9.000 => boxcut(ratio)= 2.27330 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= 11.627715 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- ==> initialize data related to q vector <== The list of irreducible perturbations for this q vector is: 1) idir= 1 ipert= 1 2) idir= 2 ipert= 1 3) idir= 1 ipert= 2 4) idir= 2 ipert= 2 ================================================================================ The perturbation idir= 3 ipert= 1 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. The perturbation idir= 3 ipert= 2 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) -0.250000 0.500000 0.250000 Perturbation : displacement of atom 1 along direction 1 The set of symmetries contains only one element for this perturbation. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 6, } solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-08, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 31.860593886836 6.250E+00 4.348E-02 4.480E+04 ETOT 2 6.3157842076164 -2.554E+01 1.003E-02 2.224E+03 ETOT 3 5.2400825393588 -1.076E+00 4.608E-04 9.736E+01 ETOT 4 5.1981294260855 -4.195E-02 2.721E-05 2.810E+00 ETOT 5 5.1970747491692 -1.055E-03 1.051E-06 1.389E-01 ETOT 6 5.1970099963274 -6.475E-05 4.495E-08 1.926E-03 ETOT 7 5.1970091823422 -8.140E-07 4.819E-10 1.105E-04 ETOT 8 5.1970091312023 -5.114E-08 4.457E-11 3.161E-06 ETOT 9 5.1970091295202 -1.682E-09 1.662E-12 2.262E-07 ETOT 10 5.1970091294009 -1.192E-10 7.224E-14 4.236E-09 At SCF step 10 vres2 = 4.24E-09 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 14.253E-15; max= 72.238E-15 Fourteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.90825999E+01 eigvalue= -5.90969667E-02 local= -1.14672184E+01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -3.70886139E+01 Hartree= 9.54346023E+00 xc= -2.46379578E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 4.43643062E+00 enl1= -2.42115606E+00 10: eventually, PAW "on-site" Hxc contribution: epaw1= 2.42068750E-02 1-10 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -2.04131836E+01 11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= -1.02174952E+01 fr.nonlo= 1.78579402E+01 Ewald= 1.82817957E+01 14,15 Frozen wf xc core corrections (1) and (2) frxc 1 = -3.55960997E-01 frxc 2 = 4.39129276E-02 16 Contribution from 1st-order change of wavefunctions overlap eovl1 = -6.58299228E-01 Resulting in : 2DEtotal= 0.5197009129E+01 Ha. Also 2DEtotal= 0.141417810344E+03 eV (2DErelax= -2.0413183569E+01 Ha. 2DEnonrelax= 2.5610192698E+01 Ha) ( non-var. 2DEtotal : 5.1970084861E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) -0.250000 0.500000 0.250000 Perturbation : displacement of atom 1 along direction 2 The set of symmetries contains only one element for this perturbation. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 6, } solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-08, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 36.857501114092 9.093E+00 4.247E-02 5.441E+04 ETOT 2 7.1701010970094 -2.969E+01 9.446E-03 2.854E+03 ETOT 3 5.8617591394664 -1.308E+00 5.096E-04 1.540E+02 ETOT 4 5.7964540317817 -6.531E-02 3.948E-05 3.828E+00 ETOT 5 5.7949044409998 -1.550E-03 1.350E-06 1.770E-01 ETOT 6 5.7948253431772 -7.910E-05 6.604E-08 2.471E-03 ETOT 7 5.7948242151510 -1.128E-06 8.519E-10 8.541E-05 ETOT 8 5.7948241766386 -3.851E-08 3.238E-11 6.852E-06 ETOT 9 5.7948241712790 -5.360E-09 2.825E-12 6.902E-08 ETOT 10 5.7948241712303 -4.868E-11 2.461E-14 4.954E-10 At SCF step 10 vres2 = 4.95E-10 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 76.216E-16; max= 24.607E-15 Fourteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 2.02338429E+01 eigvalue= -1.42632285E-01 local= -1.28911317E+01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -3.88131563E+01 Hartree= 1.04879002E+01 xc= -2.46427531E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 5.21396701E+00 enl1= -3.62722794E+00 10: eventually, PAW "on-site" Hxc contribution: epaw1= 3.28465347E-02 1-10 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -2.19698668E+01 11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= -1.02174952E+01 fr.nonlo= 1.80071411E+01 Ewald= 2.02870956E+01 14,15 Frozen wf xc core corrections (1) and (2) frxc 1 = -3.55963474E-01 frxc 2 = 4.39129276E-02 16 Contribution from 1st-order change of wavefunctions overlap eovl1 = -7.49674931E-01 Resulting in : 2DEtotal= 0.5794824171E+01 Ha. Also 2DEtotal= 0.157685184925E+03 eV (2DErelax= -2.1969866806E+01 Ha. 2DEnonrelax= 2.7764690978E+01 Ha) ( non-var. 2DEtotal : 5.7948239416E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) -0.250000 0.500000 0.250000 Perturbation : displacement of atom 2 along direction 1 The set of symmetries contains only one element for this perturbation. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 6, } solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-08, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 169.18979772860 3.946E+01 2.374E-01 2.608E+05 ETOT 2 11.277785119121 -1.579E+02 4.468E-02 9.732E+03 ETOT 3 6.2419110466316 -5.036E+00 1.985E-03 3.485E+02 ETOT 4 6.0898311843644 -1.521E-01 1.354E-04 1.154E+01 ETOT 5 6.0855373303750 -4.294E-03 5.255E-06 3.428E-01 ETOT 6 6.0853581319377 -1.792E-04 1.685E-07 1.080E-02 ETOT 7 6.0853530624566 -5.069E-06 3.587E-09 1.340E-03 ETOT 8 6.0853523536746 -7.088E-07 4.799E-10 6.845E-05 ETOT 9 6.0853523151630 -3.851E-08 3.298E-11 4.873E-06 ETOT 10 6.0853523123495 -2.814E-09 1.143E-12 3.274E-08 ETOT 11 6.0853523123306 -1.894E-11 1.009E-14 1.814E-09 At SCF step 11 vres2 = 1.81E-09 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 22.315E-16; max= 10.086E-15 Fourteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 9.92228690E+01 eigvalue= 3.48842398E-01 local= -4.98862573E+01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.12658016E+02 Hartree= 5.31186142E+01 xc= -1.22642875E+01 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 3.97957684E+00 enl1= -5.52692559E+00 10: eventually, PAW "on-site" Hxc contribution: epaw1= 2.22260323E-02 1-10 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.23643358E+02 11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 5.01490646E+01 fr.nonlo= 4.92180657E+01 Ewald= 2.97269558E+01 14,15 Frozen wf xc core corrections (1) and (2) frxc 1 = -3.45814321E-01 frxc 2 = 9.80438167E-01 16 Contribution from 1st-order change of wavefunctions overlap eovl1 = -1.45508876E+01 Resulting in : 2DEtotal= 0.6085352312E+01 Ha. Also 2DEtotal= 0.165590857694E+03 eV (2DErelax= -1.2364335769E+02 Ha. 2DEnonrelax= 1.2972871001E+02 Ha) ( non-var. 2DEtotal : 6.0853517464E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) -0.250000 0.500000 0.250000 Perturbation : displacement of atom 2 along direction 2 The set of symmetries contains only one element for this perturbation. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 6, } solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-08, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 222.24727816411 8.523E+01 2.545E-01 3.558E+05 ETOT 2 11.742457736475 -2.105E+02 5.787E-02 1.046E+04 ETOT 3 6.5163424515218 -5.226E+00 2.718E-03 4.229E+02 ETOT 4 6.3296898812739 -1.867E-01 1.663E-04 9.427E+00 ETOT 5 6.3263265188015 -3.363E-03 3.426E-06 4.839E-01 ETOT 6 6.3260858078859 -2.407E-04 2.349E-07 1.473E-02 ETOT 7 6.3260780803563 -7.728E-06 5.386E-09 1.597E-03 ETOT 8 6.3260772752487 -8.051E-07 5.562E-10 1.237E-04 ETOT 9 6.3260772011295 -7.412E-08 4.764E-11 3.941E-06 ETOT 10 6.3260771987999 -2.330E-09 9.319E-13 4.623E-08 ETOT 11 6.3260771987652 -3.467E-11 1.426E-14 5.838E-10 At SCF step 11 vres2 = 5.84E-10 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 37.267E-16; max= 14.263E-15 Fourteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 9.84608097E+01 eigvalue= 4.28713909E-01 local= -4.90377106E+01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.25632386E+02 Hartree= 5.84770010E+01 xc= -1.22356248E+01 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 3.73336870E+00 enl1= -4.92033212E+00 10: eventually, PAW "on-site" Hxc contribution: epaw1= 3.38621563E-02 1-10 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.30692298E+02 11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 5.01490646E+01 fr.nonlo= 5.09374526E+01 Ewald= 3.52972334E+01 14,15 Frozen wf xc core corrections (1) and (2) frxc 1 = -3.45813893E-01 frxc 2 = 9.80438167E-01 16 Contribution from 1st-order change of wavefunctions overlap eovl1 = -1.54159391E+01 Resulting in : 2DEtotal= 0.6326077199E+01 Ha. Also 2DEtotal= 0.172141314984E+03 eV (2DErelax= -1.3069229761E+02 Ha. 2DEnonrelax= 1.3701837481E+02 Ha) ( non-var. 2DEtotal : 6.3260768897E+00 Ha) ================================================================================ ---- first-order wavefunction calculations are completed ---- ==> Compute Derivative Database <== 2nd-order matrix (non-cartesian coordinates, masses not included, asr not included ) j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 1 5.1970090160 -0.0000004192 1 1 2 1 2.8974119707 -0.2171920002 1 1 3 1 2.2995973503 -0.2171921400 1 1 1 2 -2.1529794423 -2.1529792179 1 1 2 2 -2.2634937480 -0.0000001963 1 1 3 2 -2.1529796386 0.1105145302 2 1 1 1 2.8974116657 0.2171917208 2 1 2 1 5.7948236364 -0.0000002795 2 1 3 1 2.8974119707 -0.2171920002 2 1 1 2 -2.0424649122 0.0000004208 2 1 2 2 0.0000000000 -0.0000000000 2 1 3 2 -2.0424649122 0.0000004208 3 1 1 1 2.2995970454 0.2171915811 3 1 2 1 2.8974116657 0.2171917208 3 1 3 1 5.1970090160 -0.0000004192 3 1 1 2 -2.1529790216 -0.1105143057 3 1 2 2 -2.2634937480 -0.0000001963 3 1 3 2 -2.1529792179 2.1529794423 1 2 1 1 -2.1529804107 2.1529803556 1 2 2 1 -2.0424655560 -0.0000001412 1 2 3 1 -2.1529802695 0.1105147996 1 2 1 2 6.0853514764 -0.0000007202 1 2 2 2 3.1630384430 -0.3107975615 1 2 3 2 2.9223128632 -0.3107978016 2 2 1 1 -2.2634952102 0.0000000861 2 2 2 1 0.0000000000 0.0000000000 2 2 3 1 -2.2634952102 0.0000000861 2 2 1 2 3.1630386132 0.3107970814 2 2 2 2 6.3260770562 -0.0000004801 2 2 3 2 3.1630384430 -0.3107975615 3 2 1 1 -2.1529804968 -0.1105148547 3 2 2 1 -2.0424655560 -0.0000001412 3 2 3 1 -2.1529803556 -2.1529804107 3 2 1 2 2.9223130334 0.3107968413 3 2 2 2 3.1630386132 0.3107970814 3 2 3 2 6.0853514764 -0.0000007202 Dynamical matrix, in cartesian coordinates, if specified in the inputs, asr has been imposed j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 1 0.1029531054 -0.0000000050 1 1 2 1 -0.0000000000 0.0000000000 1 1 3 1 -0.0000000054 0.0077174312 1 1 1 2 -0.0000000000 -0.0000000000 1 1 2 2 -0.0362872238 0.0362872387 1 1 3 2 0.0000000000 0.0000000000 2 1 1 1 -0.0000000000 0.0000000000 2 1 2 1 0.0817110882 -0.0000000099 2 1 3 1 -0.0000000000 0.0000000000 2 1 1 2 -0.0402141196 0.0402141126 2 1 2 2 -0.0000000000 -0.0000000000 2 1 3 2 -0.0402141126 -0.0402141196 3 1 1 1 0.0000000054 -0.0077174312 3 1 2 1 -0.0000000000 0.0000000000 3 1 3 1 0.1029531054 -0.0000000050 3 1 1 2 0.0000000000 0.0000000000 3 1 2 2 -0.0362872387 -0.0362872238 3 1 3 2 -0.0000000000 0.0000000000 1 2 1 1 -0.0000000000 0.0000000000 1 2 2 1 -0.0402141436 -0.0402141405 1 2 3 1 0.0000000000 -0.0000000000 1 2 1 2 0.1123915616 -0.0000000085 1 2 2 2 -0.0000000000 0.0000000000 1 2 3 2 0.0000000030 0.0110434938 2 2 1 1 -0.0362872402 -0.0362872452 2 2 2 1 -0.0000000000 0.0000000000 2 2 3 1 -0.0362872452 0.0362872402 2 2 1 2 0.0000000000 0.0000000000 2 2 2 2 0.1038379118 -0.0000000171 2 2 3 2 -0.0000000000 -0.0000000000 3 2 1 1 0.0000000000 -0.0000000000 3 2 2 1 -0.0402141405 0.0402141436 3 2 3 1 -0.0000000000 -0.0000000000 3 2 1 2 -0.0000000030 -0.0110434938 3 2 2 2 -0.0000000000 -0.0000000000 3 2 3 2 0.1123915616 -0.0000000085 Phonon wavevector (reduced coordinates) : -0.25000 0.50000 0.25000 Phonon energies in Hartree : 4.802907E-04 5.341930E-04 8.614383E-04 1.500039E-03 1.527888E-03 1.552819E-03 Phonon frequencies in cm-1 : - 1.054116E+02 1.172418E+02 1.890639E+02 3.292205E+02 3.353327E+02 - 3.408043E+02 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- - iomode1 1 - iomode2 0 - iomode3 0 - iomode4 0 - iomode5 0 - iomode6 0 acell 1.0610000000E+01 1.0610000000E+01 1.0610000000E+01 Bohr amu 2.69815390E+01 7.49215900E+01 autoparal 1 bandpp1 2 bandpp2 1 bandpp3 1 bandpp4 1 bandpp5 1 bandpp6 1 chkdilatmx 0 chkparal 0 chkprim 0 chksymbreak 0 chksymtnons 0 densfor_pred1 6 densfor_pred2 2 densfor_pred3 2 densfor_pred4 2 densfor_pred5 2 densfor_pred6 2 diemac 9.00000000E+00 ecut 3.00000000E+00 Hartree etotal1 -8.5615692601E+00 etotal2 -8.8291841982E+00 etotal3 -2.2428348752E+02 etotal4 5.4867292806E+00 etotal5 5.4696183713E+00 etotal6 6.3260771988E+00 expert_user 3 fcart1 -1.9826852786E-31 -1.9826852786E-31 5.9480558358E-31 1.9826852786E-31 1.9826852786E-31 -5.9480558358E-31 fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 - fftalg1 401 - fftalg2 112 - fftalg3 112 - fftalg4 112 - fftalg5 112 - fftalg6 112 getddk1 0 getddk2 0 getddk3 2 getddk4 2 getddk5 0 getddk6 0 getwfk1 0 getwfk2 1 getwfk3 1 getwfk4 1 getwfk5 1 getwfk6 1 iscf1 17 iscf2 -3 iscf3 7 iscf4 7 iscf5 7 iscf6 7 ixc 7 jdtset 1 2 3 4 5 6 kpt1 -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 -3.75000000E-01 0.00000000E+00 0.00000000E+00 kpt2 -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -1.25000000E-01 0.00000000E+00 -1.25000000E-01 -1.25000000E-01 1.25000000E-01 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -3.75000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 1.25000000E-01 -1.25000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -1.25000000E-01 0.00000000E+00 -3.75000000E-01 -1.25000000E-01 1.25000000E-01 -2.50000000E-01 -1.25000000E-01 2.50000000E-01 -1.25000000E-01 -1.25000000E-01 3.75000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -1.25000000E-01 3.75000000E-01 1.25000000E-01 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -1.25000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -3.75000000E-01 0.00000000E+00 -3.75000000E-01 -3.75000000E-01 1.25000000E-01 -2.50000000E-01 -3.75000000E-01 2.50000000E-01 -1.25000000E-01 -3.75000000E-01 3.75000000E-01 3.75000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 1.25000000E-01 -3.75000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 3.75000000E-01 -1.25000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -1.25000000E-01 0.00000000E+00 3.75000000E-01 -1.25000000E-01 1.25000000E-01 5.00000000E-01 -1.25000000E-01 2.50000000E-01 -3.75000000E-01 -1.25000000E-01 3.75000000E-01 -2.50000000E-01 -1.25000000E-01 5.00000000E-01 -1.25000000E-01 -1.25000000E-01 -3.75000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 -1.25000000E-01 1.25000000E-01 1.25000000E-01 -2.50000000E-01 2.50000000E-01 1.25000000E-01 -1.25000000E-01 2.50000000E-01 2.50000000E-01 -3.75000000E-01 3.75000000E-01 1.25000000E-01 -2.50000000E-01 3.75000000E-01 2.50000000E-01 -1.25000000E-01 3.75000000E-01 3.75000000E-01 5.00000000E-01 5.00000000E-01 1.25000000E-01 -3.75000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 3.75000000E-01 -1.25000000E-01 5.00000000E-01 5.00000000E-01 3.75000000E-01 -3.75000000E-01 1.25000000E-01 5.00000000E-01 -3.75000000E-01 2.50000000E-01 -3.75000000E-01 -3.75000000E-01 3.75000000E-01 -2.50000000E-01 -3.75000000E-01 5.00000000E-01 -1.25000000E-01 -3.75000000E-01 -3.75000000E-01 kpt3 -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -1.25000000E-01 0.00000000E+00 -1.25000000E-01 -1.25000000E-01 1.25000000E-01 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -3.75000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 1.25000000E-01 -1.25000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -1.25000000E-01 0.00000000E+00 -3.75000000E-01 -1.25000000E-01 1.25000000E-01 -2.50000000E-01 -1.25000000E-01 2.50000000E-01 -1.25000000E-01 -1.25000000E-01 3.75000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -1.25000000E-01 3.75000000E-01 1.25000000E-01 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -1.25000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -3.75000000E-01 0.00000000E+00 -3.75000000E-01 -3.75000000E-01 1.25000000E-01 -2.50000000E-01 -3.75000000E-01 2.50000000E-01 -1.25000000E-01 -3.75000000E-01 3.75000000E-01 3.75000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 1.25000000E-01 -3.75000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 3.75000000E-01 -1.25000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -1.25000000E-01 0.00000000E+00 3.75000000E-01 -1.25000000E-01 1.25000000E-01 5.00000000E-01 -1.25000000E-01 2.50000000E-01 -3.75000000E-01 -1.25000000E-01 3.75000000E-01 -2.50000000E-01 -1.25000000E-01 5.00000000E-01 -1.25000000E-01 -1.25000000E-01 -3.75000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 -1.25000000E-01 1.25000000E-01 1.25000000E-01 -2.50000000E-01 2.50000000E-01 1.25000000E-01 -1.25000000E-01 2.50000000E-01 2.50000000E-01 -3.75000000E-01 3.75000000E-01 1.25000000E-01 -2.50000000E-01 3.75000000E-01 2.50000000E-01 -1.25000000E-01 3.75000000E-01 3.75000000E-01 5.00000000E-01 5.00000000E-01 1.25000000E-01 -3.75000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 3.75000000E-01 -1.25000000E-01 5.00000000E-01 5.00000000E-01 3.75000000E-01 -3.75000000E-01 1.25000000E-01 5.00000000E-01 -3.75000000E-01 2.50000000E-01 -3.75000000E-01 -3.75000000E-01 3.75000000E-01 -2.50000000E-01 -3.75000000E-01 5.00000000E-01 -1.25000000E-01 -3.75000000E-01 -3.75000000E-01 kpt4 -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -1.25000000E-01 0.00000000E+00 -1.25000000E-01 -1.25000000E-01 1.25000000E-01 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -3.75000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 1.25000000E-01 -1.25000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -1.25000000E-01 0.00000000E+00 -3.75000000E-01 -1.25000000E-01 1.25000000E-01 -2.50000000E-01 -1.25000000E-01 2.50000000E-01 -1.25000000E-01 -1.25000000E-01 3.75000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -1.25000000E-01 3.75000000E-01 1.25000000E-01 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -1.25000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -3.75000000E-01 0.00000000E+00 -3.75000000E-01 -3.75000000E-01 1.25000000E-01 -2.50000000E-01 -3.75000000E-01 2.50000000E-01 -1.25000000E-01 -3.75000000E-01 3.75000000E-01 3.75000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 1.25000000E-01 -3.75000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 3.75000000E-01 -1.25000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -1.25000000E-01 0.00000000E+00 3.75000000E-01 -1.25000000E-01 1.25000000E-01 5.00000000E-01 -1.25000000E-01 2.50000000E-01 -3.75000000E-01 -1.25000000E-01 3.75000000E-01 -2.50000000E-01 -1.25000000E-01 5.00000000E-01 -1.25000000E-01 -1.25000000E-01 -3.75000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 -1.25000000E-01 1.25000000E-01 1.25000000E-01 -2.50000000E-01 2.50000000E-01 1.25000000E-01 -1.25000000E-01 2.50000000E-01 2.50000000E-01 -3.75000000E-01 3.75000000E-01 1.25000000E-01 -2.50000000E-01 3.75000000E-01 2.50000000E-01 -1.25000000E-01 3.75000000E-01 3.75000000E-01 5.00000000E-01 5.00000000E-01 1.25000000E-01 -3.75000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 3.75000000E-01 -1.25000000E-01 5.00000000E-01 5.00000000E-01 3.75000000E-01 -3.75000000E-01 1.25000000E-01 5.00000000E-01 -3.75000000E-01 2.50000000E-01 -3.75000000E-01 -3.75000000E-01 3.75000000E-01 -2.50000000E-01 -3.75000000E-01 5.00000000E-01 -1.25000000E-01 -3.75000000E-01 -3.75000000E-01 kpt5 -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -1.25000000E-01 0.00000000E+00 -1.25000000E-01 -1.25000000E-01 1.25000000E-01 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -3.75000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 1.25000000E-01 -1.25000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -1.25000000E-01 0.00000000E+00 -3.75000000E-01 -1.25000000E-01 1.25000000E-01 -2.50000000E-01 -1.25000000E-01 2.50000000E-01 -1.25000000E-01 -1.25000000E-01 3.75000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -1.25000000E-01 3.75000000E-01 1.25000000E-01 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -1.25000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -3.75000000E-01 0.00000000E+00 -3.75000000E-01 -3.75000000E-01 1.25000000E-01 -2.50000000E-01 -3.75000000E-01 2.50000000E-01 -1.25000000E-01 -3.75000000E-01 3.75000000E-01 3.75000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 1.25000000E-01 -3.75000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 3.75000000E-01 -1.25000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -1.25000000E-01 0.00000000E+00 3.75000000E-01 -1.25000000E-01 1.25000000E-01 5.00000000E-01 -1.25000000E-01 2.50000000E-01 -3.75000000E-01 -1.25000000E-01 3.75000000E-01 -2.50000000E-01 -1.25000000E-01 5.00000000E-01 -1.25000000E-01 -1.25000000E-01 -3.75000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 1.25000000E-01 0.00000000E+00 -1.25000000E-01 1.25000000E-01 1.25000000E-01 -3.75000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 1.25000000E-01 -1.25000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 3.75000000E-01 0.00000000E+00 -3.75000000E-01 3.75000000E-01 1.25000000E-01 -2.50000000E-01 3.75000000E-01 2.50000000E-01 -1.25000000E-01 3.75000000E-01 3.75000000E-01 3.75000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 1.25000000E-01 -3.75000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 3.75000000E-01 -1.25000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -3.75000000E-01 0.00000000E+00 kpt6 -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -1.25000000E-01 0.00000000E+00 -1.25000000E-01 -1.25000000E-01 1.25000000E-01 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -3.75000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 1.25000000E-01 -1.25000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -1.25000000E-01 0.00000000E+00 -3.75000000E-01 -1.25000000E-01 1.25000000E-01 -2.50000000E-01 -1.25000000E-01 2.50000000E-01 -1.25000000E-01 -1.25000000E-01 3.75000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -1.25000000E-01 3.75000000E-01 1.25000000E-01 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -1.25000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -3.75000000E-01 0.00000000E+00 -3.75000000E-01 -3.75000000E-01 1.25000000E-01 -2.50000000E-01 -3.75000000E-01 2.50000000E-01 -1.25000000E-01 -3.75000000E-01 3.75000000E-01 3.75000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 1.25000000E-01 -3.75000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 3.75000000E-01 -1.25000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -1.25000000E-01 0.00000000E+00 3.75000000E-01 -1.25000000E-01 1.25000000E-01 5.00000000E-01 -1.25000000E-01 2.50000000E-01 -3.75000000E-01 -1.25000000E-01 3.75000000E-01 -2.50000000E-01 -1.25000000E-01 5.00000000E-01 -1.25000000E-01 -1.25000000E-01 -3.75000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 1.25000000E-01 0.00000000E+00 -1.25000000E-01 1.25000000E-01 1.25000000E-01 -3.75000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 1.25000000E-01 -1.25000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 3.75000000E-01 0.00000000E+00 -3.75000000E-01 3.75000000E-01 1.25000000E-01 -2.50000000E-01 3.75000000E-01 2.50000000E-01 -1.25000000E-01 3.75000000E-01 3.75000000E-01 3.75000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 1.25000000E-01 -3.75000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 3.75000000E-01 -1.25000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -3.75000000E-01 0.00000000E+00 outvar_i_n : Printing only first 50 k-points. kptopt1 1 kptopt2 2 kptopt3 2 kptopt4 2 kptopt5 3 kptopt6 3 kptrlatt 4 -4 4 -4 4 4 -4 -4 4 kptrlen 4.24400000E+01 P mkmem1 5 P mkmem2 32 P mkmem3 32 P mkmem4 32 P mkmem5 64 P mkmem6 64 P mkqmem1 5 P mkqmem2 32 P mkqmem3 32 P mkqmem4 32 P mkqmem5 64 P mkqmem6 64 P mk1mem1 5 P mk1mem2 32 P mk1mem3 32 P mk1mem4 32 P mk1mem5 64 P mk1mem6 64 natom 2 nband1 4 nband2 4 nband3 4 nband4 4 nband5 4 nband6 4 ndtset 6 ngfft1 12 12 12 ngfft2 12 12 12 ngfft3 12 12 12 ngfft4 12 12 12 ngfft5 15 15 15 ngfft6 15 15 15 ngfftdg 24 24 24 nkpt1 10 nkpt2 128 nkpt3 128 nkpt4 128 nkpt5 256 nkpt6 256 - npband1 2 - npband2 1 - npband3 1 - npband4 1 - npband5 1 - npband6 1 - np_spkpt1 2 - np_spkpt2 1 - np_spkpt3 1 - np_spkpt4 1 - np_spkpt5 1 - np_spkpt6 1 - nppert1 1 - nppert2 2 - nppert3 1 - nppert4 2 - nppert5 2 - nppert6 2 nqpt1 0 nqpt2 1 nqpt3 1 nqpt4 1 nqpt5 1 nqpt6 1 nstep 25 nsym 24 ntypat 2 occ1 2.000000 2.000000 2.000000 2.000000 occ2 2.000000 2.000000 2.000000 2.000000 occ3 2.000000 2.000000 2.000000 2.000000 occ4 2.000000 2.000000 2.000000 2.000000 occ5 2.000000 2.000000 2.000000 2.000000 occ6 2.000000 2.000000 2.000000 2.000000 optdriver1 0 optdriver2 1 optdriver3 1 optdriver4 1 optdriver5 1 optdriver6 1 paral_kgb1 1 paral_kgb2 0 paral_kgb3 0 paral_kgb4 0 paral_kgb5 0 paral_kgb6 0 paral_rf1 0 paral_rf2 1 paral_rf3 1 paral_rf4 1 paral_rf5 1 paral_rf6 1 pawecutdg 9.00000000E+00 Hartree prtpot1 0 prtpot2 1 prtpot3 1 prtpot4 1 prtpot5 1 prtpot6 1 qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00 qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00 qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00 qpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00 qpt5 2.50000000E-01 0.00000000E+00 0.00000000E+00 qpt6 -2.50000000E-01 5.00000000E-01 2.50000000E-01 rfelfd1 0 rfelfd2 2 rfelfd3 3 rfelfd4 0 rfelfd5 0 rfelfd6 0 rfphon1 0 rfphon2 0 rfphon3 0 rfphon4 1 rfphon5 1 rfphon6 1 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 216 strten1 2.5993583234E-04 2.5993583234E-04 2.5993583234E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 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 -1 1 0 0 1 0 1 0 0 0 0 1 0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0 0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1 0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1 0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0 tolvrs1 0.00000000E+00 tolvrs2 1.00000000E-08 tolvrs3 1.00000000E-08 tolvrs4 1.00000000E-08 tolvrs5 1.00000000E-08 tolvrs6 1.00000000E-08 tolwfr1 1.00000000E-20 tolwfr2 0.00000000E+00 tolwfr3 0.00000000E+00 tolwfr4 0.00000000E+00 tolwfr5 0.00000000E+00 tolwfr6 0.00000000E+00 typat 1 2 useylm 1 wfoptalg1 114 wfoptalg2 10 wfoptalg3 10 wfoptalg4 10 wfoptalg5 10 wfoptalg6 10 wtk1 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375 0.09375 0.18750 0.03125 0.03125 wtk2 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 wtk3 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 wtk4 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 wtk5 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 wtk6 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 outvars : Printing only first 50 k-points. xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.4036425458E+00 1.4036425458E+00 1.4036425458E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.6525000000E+00 2.6525000000E+00 2.6525000000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 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] Projector augmented-wave formulation of response to strain and electric-field perturbation - within density functional perturbation theory - A. Martin, M. Torrent, and R. Caracas. Phys. Rev. B 99, 094112 (2019) - Comment: in case Elastic constants, Born Effective charges, piezoelectric tensor - are computed within the Projector Augmented-Wave (PAW) approach. - Strong suggestion to cite this paper in your publications. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#martin2019 - - [2] Projector augmented-wave approach to density-functional perturbation theory. - C. Audouze, F. Jollet, M. Torrent and X. Gonze, Phys. Rev. B 73, 235101 (2006). - Comparison between projector augmented-wave and ultrasoft pseudopotential formalisms - at the density-functional perturbation theory level. - C. Audouze, F. Jollet, M. Torrent and X. Gonze, Phys. Rev. B 78, 035105 (2008). - Comment: to be cited in case the computation of response function with PAW, i.e. (rfphon=1 or rfelfd=1) and usepaw=1. - Strong suggestion to cite these papers. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#audouze2006, - and https://docs.abinit.org/theory/bibliography/#audouze2008 - - [3] 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 - - [4] Large scale ab initio calculations based on three levels of parallelization - F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008). - Comment: in case LOBPCG algorithm is used (wfoptalg=4/14/114). - Strong suggestion to cite this paper in your publications. - This paper is also available at http://www.arxiv.org/abs/0707.3405 - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bottin2008 - - [5] 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 - - [6] First-principles responses of solids to atomic displacements and homogeneous electric fields:, - implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997). - Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997 - - [7] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and , - interatomic force constants from density-functional perturbation theory, - X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997). - Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a - - [8] 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 - - [9] 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 - - Proc. 0 individual time (sec): cpu= 17.8 wall= 17.9 ================================================================================ Calculation completed. .Delivered 2 WARNINGs and 27 COMMENTs to log file. +Overall time at end (sec) : cpu= 71.0 wall= 71.3