.Version 9.11.2 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu9.3 computer) .Copyright (C) 1998-2024 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read https://docs.abinit.org/theory/acknowledgments for suggested acknowledgments of the ABINIT effort. For more information, see https://www.abinit.org . .Starting date : Sat 15 Jul 2023. - ( at 12h07 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v7_t95/t95.abi - output file -> t95.abo - root for input files -> t95i - root for output files -> t95o DATASET 1 : space group Fm -3 m (#225); 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 = 16 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1 occopt = 3 xclevel = 1 - mband = 6 mffmem = 1 mkmem = 2 mpw = 132 nfft = 4096 nkpt = 2 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 18 nfftf = 5832 ================================================================================ P This job should need less than 3.470 Mbytes of memory. P Max. in main chain + fourwf.f P 9 blocks of mpw integer numbers, for 0.005 Mbytes. P 63 blocks of mpw real(dp) numbers, for 0.063 Mbytes. P 12 blocks of nfft (fine grid) real(dp) numbers, for 0.534 Mbytes. P 2 blocks of nfft (coarse grid) integer numbers, for 0.031 Mbytes. P 31 blocks of nfft (coarse grid) real(dp) numbers, for 0.969 Mbytes. P Additional integer numbers, for 0.057 Mbytes. P Additional real(dp) numbers, for 0.843 Mbytes. P With residue estimated to be 0.969 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 3.470 Mbytes. P Main chain + nonlop.f + opernl.f 3.367 Mbytes. P XC chain 3.190 Mbytes. P mkrho chain 3.191 Mbytes. P fourdp chain 3.153 Mbytes. - parallel k-point chain 3.074 Mbytes. P newvtr chain 3.137 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.026 Mbytes ; DEN or POT disk file : 0.046 Mbytes. ================================================================================ DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1 occopt = 3 xclevel = 1 - mband = 6 mffmem = 1 mkmem = 2 mpw = 132 nfft = 4096 nkpt = 2 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 18 nfftf = 5832 ================================================================================ P This job should need less than 3.470 Mbytes of memory. P Max. in main chain + fourwf.f P 9 blocks of mpw integer numbers, for 0.005 Mbytes. P 63 blocks of mpw real(dp) numbers, for 0.063 Mbytes. P 12 blocks of nfft (fine grid) real(dp) numbers, for 0.534 Mbytes. P 2 blocks of nfft (coarse grid) integer numbers, for 0.031 Mbytes. P 31 blocks of nfft (coarse grid) real(dp) numbers, for 0.969 Mbytes. P Additional integer numbers, for 0.057 Mbytes. P Additional real(dp) numbers, for 0.843 Mbytes. P With residue estimated to be 0.969 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 3.470 Mbytes. P Main chain + nonlop.f + opernl.f 3.367 Mbytes. P XC chain 3.190 Mbytes. P mkrho chain 3.191 Mbytes. P fourdp chain 3.153 Mbytes. - parallel k-point chain 3.074 Mbytes. P newvtr chain 3.137 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.026 Mbytes ; DEN or POT disk file : 0.046 Mbytes. ================================================================================ DATASET 3 : space group Im m m (# 71); Bravais oI (body-center ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 1 ntypat = 1 occopt = 3 xclevel = 1 - mband = 6 mffmem = 1 mkmem = 6 mpw = 132 nfft = 4096 nkpt = 6 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 18 nfftf = 5832 ================================================================================ P This job should need less than 3.544 Mbytes of memory. P Max. in main chain + fourwf.f P 21 blocks of mpw integer numbers, for 0.011 Mbytes. P 127 blocks of mpw real(dp) numbers, for 0.128 Mbytes. P 12 blocks of nfft (fine grid) real(dp) numbers, for 0.534 Mbytes. P 2 blocks of nfft (coarse grid) integer numbers, for 0.031 Mbytes. P 31 blocks of nfft (coarse grid) real(dp) numbers, for 0.969 Mbytes. P Additional integer numbers, for 0.056 Mbytes. P Additional real(dp) numbers, for 0.847 Mbytes. P With residue estimated to be 0.969 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 3.544 Mbytes. P Main chain + nonlop.f + opernl.f 3.441 Mbytes. P XC chain 3.261 Mbytes. P mkrho chain 3.263 Mbytes. P fourdp chain 3.225 Mbytes. - parallel k-point chain 3.146 Mbytes. P newvtr chain 3.208 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.075 Mbytes ; DEN or POT disk file : 0.046 Mbytes. ================================================================================ DATASET 4 : space group Im m m (# 71); Bravais oI (body-center ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 4. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 1 ntypat = 1 occopt = 3 xclevel = 1 - mband = 6 mffmem = 1 mkmem = 6 mpw = 132 nfft = 4096 nkpt = 6 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 18 nfftf = 5832 ================================================================================ P This job should need less than 3.544 Mbytes of memory. P Max. in main chain + fourwf.f P 21 blocks of mpw integer numbers, for 0.011 Mbytes. P 127 blocks of mpw real(dp) numbers, for 0.128 Mbytes. P 12 blocks of nfft (fine grid) real(dp) numbers, for 0.534 Mbytes. P 2 blocks of nfft (coarse grid) integer numbers, for 0.031 Mbytes. P 31 blocks of nfft (coarse grid) real(dp) numbers, for 0.969 Mbytes. P Additional integer numbers, for 0.056 Mbytes. P Additional real(dp) numbers, for 0.847 Mbytes. P With residue estimated to be 0.969 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 3.544 Mbytes. P Main chain + nonlop.f + opernl.f 3.441 Mbytes. P XC chain 3.261 Mbytes. P mkrho chain 3.262 Mbytes. P fourdp chain 3.225 Mbytes. - parallel k-point chain 3.146 Mbytes. P newvtr chain 3.208 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.075 Mbytes ; DEN or POT disk file : 0.046 Mbytes. ================================================================================ DATASET 5 : space group Im m m (# 71); Bravais oI (body-center ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 5. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 1 ntypat = 1 occopt = 3 xclevel = 1 - mband = 6 mffmem = 1 mkmem = 6 mpw = 132 nfft = 4096 nkpt = 6 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 18 nfftf = 5832 ================================================================================ P This job should need less than 3.545 Mbytes of memory. P Max. in main chain + fourwf.f P 21 blocks of mpw integer numbers, for 0.011 Mbytes. P 127 blocks of mpw real(dp) numbers, for 0.128 Mbytes. P 12 blocks of nfft (fine grid) real(dp) numbers, for 0.534 Mbytes. P 2 blocks of nfft (coarse grid) integer numbers, for 0.031 Mbytes. P 31 blocks of nfft (coarse grid) real(dp) numbers, for 0.969 Mbytes. P Additional integer numbers, for 0.056 Mbytes. P Additional real(dp) numbers, for 0.847 Mbytes. P With residue estimated to be 0.969 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 3.545 Mbytes. P Main chain + nonlop.f + opernl.f 3.441 Mbytes. P XC chain 3.262 Mbytes. P mkrho chain 3.263 Mbytes. P fourdp chain 3.225 Mbytes. - parallel k-point chain 3.146 Mbytes. P newvtr chain 3.209 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.075 Mbytes ; DEN or POT disk file : 0.046 Mbytes. ================================================================================ DATASET 6 : space group Im m m (# 71); Bravais oI (body-center ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 6. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 1 ntypat = 1 occopt = 3 xclevel = 1 - mband = 6 mffmem = 1 mkmem = 6 mpw = 132 nfft = 4096 nkpt = 6 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 18 nfftf = 5832 ================================================================================ P This job should need less than 3.544 Mbytes of memory. P Max. in main chain + fourwf.f P 21 blocks of mpw integer numbers, for 0.011 Mbytes. P 127 blocks of mpw real(dp) numbers, for 0.128 Mbytes. P 12 blocks of nfft (fine grid) real(dp) numbers, for 0.534 Mbytes. P 2 blocks of nfft (coarse grid) integer numbers, for 0.031 Mbytes. P 31 blocks of nfft (coarse grid) real(dp) numbers, for 0.969 Mbytes. P Additional integer numbers, for 0.056 Mbytes. P Additional real(dp) numbers, for 0.847 Mbytes. P With residue estimated to be 0.969 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 3.544 Mbytes. P Main chain + nonlop.f + opernl.f 3.440 Mbytes. P XC chain 3.261 Mbytes. P mkrho chain 3.262 Mbytes. P fourdp chain 3.224 Mbytes. - parallel k-point chain 3.146 Mbytes. P newvtr chain 3.208 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.075 Mbytes ; DEN or POT disk file : 0.046 Mbytes. ================================================================================ DATASET 12 : space group Fm -3 m (#225); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 12 (RF). intxc = 0 iscf = 7 lmnmax = 8 lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1 occopt = 3 xclevel = 1 - mband = 6 mffmem = 1 mkmem = 32 - mkqmem = 32 mk1mem = 32 mpw = 132 nfft = 4096 nkpt = 32 ================================================================================ P This job should need less than 4.696 Mbytes of memory. P Max. in main chain + nonlop.f + opernl.f P 198 blocks of mpw integer numbers, for 0.100 Mbytes. P 1384 blocks of mpw real(dp) numbers, for 1.394 Mbytes. P 21 blocks of nfft real(dp) numbers, for 0.656 Mbytes. P Additional integer numbers, for 0.002 Mbytes. P Additional real(dp) numbers, for 1.575 Mbytes. P With residue estimated to be 0.969 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 3.572 Mbytes. P Main chain + nonlop.f + opernl.f 4.696 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.389 Mbytes ; DEN or POT disk file : 0.033 Mbytes. ================================================================================ DATASET 13 : space group Fm -3 m (#225); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 13 (RF). intxc = 0 iscf = 7 lmnmax = 8 lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1 occopt = 3 xclevel = 1 - mband = 6 mffmem = 1 mkmem = 32 - mkqmem = 32 mk1mem = 32 mpw = 132 nfft = 4096 nkpt = 32 ================================================================================ P This job should need less than 4.696 Mbytes of memory. P Max. in main chain + nonlop.f + opernl.f P 198 blocks of mpw integer numbers, for 0.100 Mbytes. P 1384 blocks of mpw real(dp) numbers, for 1.394 Mbytes. P 21 blocks of nfft real(dp) numbers, for 0.656 Mbytes. P Additional integer numbers, for 0.002 Mbytes. P Additional real(dp) numbers, for 1.575 Mbytes. P With residue estimated to be 0.969 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 3.572 Mbytes. P Main chain + nonlop.f + opernl.f 4.696 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.389 Mbytes ; DEN or POT disk file : 0.033 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 10 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 5.6684462775E+00 5.6684462775E+00 5.6684462775E+00 Bohr amu 2.69815390E+01 boxcutmin 2.20000000E+00 bxctmindg 2.20000000E+00 ecut 1.50000000E+01 Hartree ecutsm 5.00000000E-01 Hartree - fftalg 312 getwfk1 0 getwfk2 1 getwfk3 1 getwfk4 1 getwfk5 1 getwfk6 1 getwfk12 1 getwfk13 1 iscf1 17 iscf2 17 iscf3 17 iscf4 17 iscf5 17 iscf6 17 iscf12 7 iscf13 7 ixc 7 jdtset 1 2 3 4 5 6 12 13 kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 kpt3 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 kpt4 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 kpt5 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 kpt6 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 kpt12 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 kpt13 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 kptopt1 1 kptopt2 1 kptopt3 1 kptopt4 1 kptopt5 1 kptopt6 1 kptopt12 3 kptopt13 3 kptrlatt1 2 -2 2 -2 2 2 -2 -2 2 kptrlatt2 2 -2 2 -2 2 2 -2 -2 2 kptrlatt3 2 -2 2 -2 2 2 -2 -2 2 kptrlatt4 2 2 -2 -2 2 2 2 -2 2 kptrlatt5 2 -2 2 -2 2 2 -2 -2 2 kptrlatt6 2 2 -2 -2 2 2 2 -2 2 kptrlatt12 2 -2 2 -2 2 2 -2 -2 2 kptrlatt13 2 -2 2 -2 2 2 -2 -2 2 kptrlen1 1.13368926E+01 kptrlen2 1.13368926E+01 kptrlen3 1.13312241E+01 kptrlen4 1.13368940E+01 kptrlen5 1.13255557E+01 kptrlen6 1.13368982E+01 kptrlen12 1.13368926E+01 kptrlen13 1.13368926E+01 P mkmem1 2 P mkmem2 2 P mkmem3 6 P mkmem4 6 P mkmem5 6 P mkmem6 6 P mkmem12 32 P mkmem13 32 P mkqmem1 2 P mkqmem2 2 P mkqmem3 6 P mkqmem4 6 P mkqmem5 6 P mkqmem6 6 P mkqmem12 32 P mkqmem13 32 P mk1mem1 2 P mk1mem2 2 P mk1mem3 6 P mk1mem4 6 P mk1mem5 6 P mk1mem6 6 P mk1mem12 32 P mk1mem13 32 natom 1 nband1 6 nband2 6 nband3 6 nband4 6 nband5 6 nband6 6 nband12 6 nband13 6 nbdbuf1 0 nbdbuf2 0 nbdbuf3 0 nbdbuf4 0 nbdbuf5 0 nbdbuf6 0 nbdbuf12 2 nbdbuf13 2 ndtset 8 ngfft 16 16 16 ngfftdg 18 18 18 nkpt1 2 nkpt2 2 nkpt3 6 nkpt4 6 nkpt5 6 nkpt6 6 nkpt12 32 nkpt13 32 nline1 20 nline2 4 nline3 4 nline4 4 nline5 4 nline6 4 nline12 4 nline13 4 nqpt1 0 nqpt2 0 nqpt3 0 nqpt4 0 nqpt5 0 nqpt6 0 nqpt12 1 nqpt13 1 nstep 200 nsym1 48 nsym2 48 nsym3 8 nsym4 8 nsym5 8 nsym6 8 nsym12 48 nsym13 48 ntypat 1 occ1 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 occ2 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 occ3 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.000000 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prtwf3 0 prtwf4 0 prtwf5 0 prtwf6 0 prtwf12 0 prtwf13 0 rfphon1 0 rfphon2 0 rfphon3 0 rfphon4 0 rfphon5 0 rfphon6 0 rfphon12 1 rfphon13 1 rfstrs1 0 rfstrs2 0 rfstrs3 0 rfstrs4 0 rfstrs5 0 rfstrs6 0 rfstrs12 3 rfstrs13 3 rprim1 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 rprim2 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 rprim3 -2.5000000000E-04 5.0000000000E-01 4.9975000000E-01 5.0000000000E-01 -2.5000000000E-04 4.9975000000E-01 4.9975000000E-01 4.9975000000E-01 0.0000000000E+00 rprim4 2.5000000000E-04 5.0000000000E-01 5.0025000000E-01 5.0000000000E-01 2.5000000000E-04 5.0025000000E-01 5.0025000000E-01 5.0025000000E-01 0.0000000000E+00 rprim5 -5.0000000000E-04 5.0000000000E-01 4.9950000000E-01 5.0000000000E-01 -5.0000000000E-04 4.9950000000E-01 4.9950000000E-01 4.9950000000E-01 0.0000000000E+00 rprim6 5.0000000000E-04 5.0000000000E-01 5.0050000000E-01 5.0000000000E-01 5.0000000000E-04 5.0050000000E-01 5.0050000000E-01 5.0050000000E-01 0.0000000000E+00 rprim12 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 rprim13 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 shiftk1 5.00000000E-01 5.00000000E-01 5.00000000E-01 shiftk2 5.00000000E-01 5.00000000E-01 5.00000000E-01 shiftk3 5.00000000E-01 5.00000000E-01 5.00000000E-01 shiftk4 -5.00000000E-01 5.00000000E-01 5.00000000E-01 shiftk5 5.00000000E-01 5.00000000E-01 5.00000000E-01 shiftk6 -5.00000000E-01 5.00000000E-01 5.00000000E-01 shiftk12 5.00000000E-01 5.00000000E-01 5.00000000E-01 shiftk13 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup1 225 spgroup2 225 spgroup3 71 spgroup4 71 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0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tnons4 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tnons5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tnons6 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tnons12 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tolvrs1 0.00000000E+00 tolvrs2 1.00000000E-08 tolvrs3 1.00000000E-08 tolvrs4 1.00000000E-08 tolvrs5 1.00000000E-08 tolvrs6 1.00000000E-08 tolvrs12 1.00000000E-08 tolvrs13 1.00000000E-08 tolwfr1 1.00000000E-18 tolwfr2 0.00000000E+00 tolwfr3 0.00000000E+00 tolwfr4 0.00000000E+00 tolwfr5 0.00000000E+00 tolwfr6 0.00000000E+00 tolwfr12 0.00000000E+00 tolwfr13 0.00000000E+00 tsmear 5.00000000E-03 Hartree typat 1 usexcnhat1 1 usexcnhat2 1 usexcnhat3 1 usexcnhat4 1 usexcnhat5 1 usexcnhat6 1 usexcnhat12 1 usexcnhat13 0 useylm 1 wtk1 0.75000 0.25000 wtk2 0.75000 0.25000 wtk3 0.12500 0.12500 0.12500 0.25000 0.25000 0.12500 wtk4 0.12500 0.12500 0.25000 0.25000 0.12500 0.12500 wtk5 0.12500 0.12500 0.12500 0.25000 0.25000 0.12500 wtk6 0.12500 0.12500 0.25000 0.25000 0.12500 0.12500 wtk12 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 wtk13 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 znucl 13.00000 ================================================================================ 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. chkinp: Checking input parameters for consistency, jdtset= 12. chkinp: Checking input parameters for consistency, jdtset= 13. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 1, nkpt: 2, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 132, } cutoff_energies: {ecut: 15.0, pawecutdg: 20.0, } electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 5.00000000E-03, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7 Citation for XC functional: J.P.Perdew and Y.Wang, PRB 45, 13244 (1992) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 2.8342231 2.8342231 G(1)= -0.1764152 0.1764152 0.1764152 R(2)= 2.8342231 0.0000000 2.8342231 G(2)= 0.1764152 -0.1764152 0.1764152 R(3)= 2.8342231 2.8342231 0.0000000 G(3)= 0.1764152 0.1764152 -0.1764152 Unit cell volume ucvol= 4.5533613E+01 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 15.000 => boxcut(ratio)= 2.28960 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= 19.658558 Hartrees makes boxcut=2 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18 ecut(hartree)= 20.000 => boxcut(ratio)= 2.23759 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= 25.033944 Hartrees makes boxcut=2 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/al_ps.abinit.paw - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/al_ps.abinit.paw - Paw atomic data for element Al - Generated by AtomPAW + AtomPAW2Abinit v3.2.1 - 13.00000 3.00000 20091223 znucl, zion, pspdat 7 7 1 0 473 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well Pseudopotential format is: paw4 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 2.01466516 4 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01 - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01 - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01 - mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = sphere core radius Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 2 Radial grid used for (t)core density is grid 3 Radial grid used for Vloc is grid 4 Radial grid used for pseudo valence density is grid 4 Compensation charge density is taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed 3.17781974E-01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 6 bands with npw= 124 for ikpt= 1 by node 0 P newkpt: treating 6 bands with npw= 132 for ikpt= 2 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 126.000 125.953 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 17, nstep: 200, nline: 20, wfoptalg: 10, } tolerances: {tolwfr: 1.00E-18, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -1.8916674970956 -1.892E+00 4.640E-01 6.987E-01 Fermi (or HOMO) energy (hartree) = 0.70477 Average Vxc (hartree)= -0.46638 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 6, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.45160 0.70130 0.95261 1.26425 1.40586 2.00811 occupation numbers for kpt# 1 2.00000 1.33333 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.25000, kpt= -0.2500 0.0000 0.0000 (reduced coord) 0.19562 0.94810 1.41891 1.41944 1.64269 1.73396 occupation numbers for kpt# 2 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ETOT 2 -1.9098641300656 -1.820E-02 1.326E-06 6.266E-02 Fermi (or HOMO) energy (hartree) = 0.70962 Average Vxc (hartree)= -0.46554 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 6, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.45251 0.70615 0.95649 1.25622 1.39926 1.93513 occupation numbers for kpt# 1 2.00000 1.33333 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.25000, kpt= -0.2500 0.0000 0.0000 (reduced coord) 0.19266 0.95411 1.42223 1.42223 1.62829 1.72841 occupation numbers for kpt# 2 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ETOT 3 -1.9086085646938 1.256E-03 1.101E-05 3.188E-03 Fermi (or HOMO) energy (hartree) = 0.71411 Average Vxc (hartree)= -0.46481 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 6, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.45821 0.71064 0.95948 1.26132 1.40334 1.94124 occupation numbers for kpt# 1 2.00000 1.33333 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.25000, kpt= -0.2500 0.0000 0.0000 (reduced coord) 0.19811 0.95757 1.42387 1.42387 1.63085 1.73070 occupation numbers for kpt# 2 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ETOT 4 -1.9086088389056 -2.742E-07 3.787E-08 5.425E-06 Fermi (or HOMO) energy (hartree) = 0.71462 Average Vxc (hartree)= -0.46457 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 6, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.45886 0.71115 0.95995 1.26182 1.40371 1.94171 occupation numbers for kpt# 1 2.00000 1.33333 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.25000, kpt= -0.2500 0.0000 0.0000 (reduced coord) 0.19874 0.95798 1.42413 1.42413 1.63143 1.73096 occupation numbers for kpt# 2 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ETOT 5 -1.9086023760182 6.463E-06 6.601E-08 7.491E-07 Fermi (or HOMO) energy (hartree) = 0.71438 Average Vxc (hartree)= -0.46458 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 6, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.45856 0.71092 0.95983 1.26153 1.40347 1.94133 occupation numbers for kpt# 1 2.00000 1.33333 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.25000, kpt= -0.2500 0.0000 0.0000 (reduced coord) 0.19845 0.95781 1.42406 1.42406 1.63138 1.73084 occupation numbers for kpt# 2 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ETOT 6 -1.9086022483797 1.276E-07 1.235E-09 3.087E-08 Fermi (or HOMO) energy (hartree) = 0.71435 Average Vxc (hartree)= -0.46458 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 6, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.45851 0.71088 0.95980 1.26149 1.40343 1.94127 occupation numbers for kpt# 1 2.00000 1.33333 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.25000, kpt= -0.2500 0.0000 0.0000 (reduced coord) 0.19841 0.95778 1.42404 1.42404 1.63136 1.73082 occupation numbers for kpt# 2 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ETOT 7 -1.9086022471019 1.278E-09 9.203E-12 4.474E-10 Fermi (or HOMO) energy (hartree) = 0.71434 Average Vxc (hartree)= -0.46458 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 6, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.45851 0.71088 0.95980 1.26148 1.40343 1.94126 occupation numbers for kpt# 1 2.00000 1.33333 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.25000, kpt= -0.2500 0.0000 0.0000 (reduced coord) 0.19840 0.95778 1.42404 1.42404 1.63136 1.73082 occupation numbers for kpt# 2 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ETOT 8 -1.9086022470658 3.610E-11 3.266E-13 4.505E-12 Fermi (or HOMO) energy (hartree) = 0.71434 Average Vxc (hartree)= -0.46458 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 6, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.45851 0.71088 0.95980 1.26148 1.40343 1.94126 occupation numbers for kpt# 1 2.00000 1.33333 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.25000, kpt= -0.2500 0.0000 0.0000 (reduced coord) 0.19840 0.95778 1.42404 1.42404 1.63136 1.73082 occupation numbers for kpt# 2 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ETOT 9 -1.9086022470653 5.258E-13 3.748E-15 2.021E-14 Fermi (or HOMO) energy (hartree) = 0.71434 Average Vxc (hartree)= -0.46458 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 6, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.45851 0.71088 0.95980 1.26148 1.40343 1.94126 occupation numbers for kpt# 1 2.00000 1.33333 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.25000, kpt= -0.2500 0.0000 0.0000 (reduced coord) 0.19840 0.95778 1.42404 1.42404 1.63136 1.73082 occupation numbers for kpt# 2 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ETOT 10 -1.9086022470655 -1.874E-13 8.051E-19 5.667E-16 Fermi (or HOMO) energy (hartree) = 0.71434 Average Vxc (hartree)= -0.46458 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 6, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.45851 0.71088 0.95980 1.26148 1.40343 1.94126 occupation numbers for kpt# 1 2.00000 1.33333 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.25000, kpt= -0.2500 0.0000 0.0000 (reduced coord) 0.19840 0.95778 1.42404 1.42404 1.63136 1.73082 occupation numbers for kpt# 2 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 At SCF step 10 max residual= 8.05E-19 < tolwfr= 1.00E-18 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.41334657E-02 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.41334657E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.41334657E-02 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 2.8342231, 2.8342231, ] - [ 2.8342231, 0.0000000, 2.8342231, ] - [ 2.8342231, 2.8342231, 0.0000000, ] lattice_lengths: [ 4.00820, 4.00820, 4.00820, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 4.5533613E+01 convergence: {deltae: -1.874E-13, res2: 5.667E-16, residm: 8.051E-19, diffor: null, } etotal : -1.90860225E+00 entropy : 0.00000000E+00 fermie : 7.14341312E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.41334657E-02, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -1.41334657E-02, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -1.41334657E-02, ] pressure_GPa: 4.1582E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.01467 2.08304082 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = -0.132676239124035 Compensation charge over fine fft grid = -0.132678429796436 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): 0.32035 0.01425 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01425 13.31640 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.07920 0.00000 0.00000 -0.04788 0.00000 0.00000 0.00000 0.00000 0.00000 0.07920 0.00000 0.00000 -0.04788 0.00000 0.00000 0.00000 0.00000 0.00000 0.07920 0.00000 0.00000 -0.04788 0.00000 0.00000 -0.04788 0.00000 0.00000 0.21556 0.00000 0.00000 0.00000 0.00000 0.00000 -0.04788 0.00000 0.00000 0.21556 0.00000 0.00000 0.00000 0.00000 0.00000 -0.04788 0.00000 0.00000 0.21556 Augmentation waves occupancies Rhoij: 1.79091 0.01212 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01212 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.94937 0.00000 0.00000 -0.03404 0.00000 0.00000 0.00000 0.00000 0.00000 1.94937 0.00000 0.00000 -0.03404 0.00000 0.00000 0.00000 0.00000 0.00000 1.94937 0.00000 0.00000 -0.03404 0.00000 0.00000 -0.03404 0.00000 0.00000 0.00074 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03404 0.00000 0.00000 0.00074 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03404 0.00000 0.00000 0.00074 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 38.718E-20; max= 80.510E-20 -0.2500 0.5000 0.0000 1 8.05101E-19 kpt; spin; max resid(k); each band: 3.95E-19 1.83E-19 3.11E-19 8.05E-19 4.60E-19 6.75E-19 -0.2500 0.0000 0.0000 1 7.63306E-19 kpt; spin; max resid(k); each band: 1.34E-19 2.12E-19 3.52E-20 7.63E-19 5.08E-19 1.64E-19 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 5.668446277500 5.668446277500 5.668446277500 bohr = 2.999612578170 2.999612578170 2.999612578170 angstroms Fermi (or HOMO) energy (hartree) = 0.71434 Average Vxc (hartree)= -0.46458 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 6, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.45851 0.71088 0.95980 1.26148 1.40343 1.94126 occupation numbers for kpt# 1 2.00000 1.33333 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.25000, kpt= -0.2500 0.0000 0.0000 (reduced coord) 0.19840 0.95778 1.42404 1.42404 1.63136 1.73082 occupation numbers for kpt# 2 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Total charge density [el/Bohr^3] ) Maximum= 9.1414E-02 at reduced coord. 0.7222 0.7778 0.7778 )Next maximum= 9.1414E-02 at reduced coord. 0.7778 0.7222 0.7778 ) Minimum= -3.4826E-03 at reduced coord. 0.0000 0.0000 0.0000 )Next minimum= -9.8388E-04 at reduced coord. 0.0556 0.0000 0.0000 Integrated= 3.0000E+00 --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 1.59118500649300E+00 hartree : 2.11846198354746E-02 xc : -1.16969844350600E+00 Ewald energy : -3.63977681422282E+00 psp_core : 6.97906342699218E-03 local_psp : 4.15620981314431E-01 spherical_terms : 8.70677177141619E-01 internal : -1.90382840951731E+00 '-kT*entropy' : -4.77385626219324E-03 total_energy : -1.90860226577950E+00 total_energy_eV : -5.19357088901917E+01 ... --- !EnergyTermsDC iteration_state : {dtset: 1, } comment : '"Double-counting" decomposition of free energy' band_energy : 1.49783835597395E+00 Ewald energy : -3.63977681422282E+00 psp_core : 6.97906342699218E-03 xc_dc : 2.26194037469414E-01 spherical_terms : 4.93696654915043E-03 internal : -1.90382839080331E+00 '-kT*entropy' : -4.77385626219324E-03 total_energy_dc : -1.90860224706550E+00 total_energy_dc_eV : -5.19357083809580E+01 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 0.000000000000 -0.000000000000 -0.000000000000 nonlocal contribution to red. grads 1 0.000000000000 0.000000000000 0.000000000000 local psp contribution to red. grads 1 -0.000000000000 -0.000000000000 -0.000000000000 core charge xc contribution to reduced grads 1 0.000000000000 0.000000000000 0.000000000000 residual contribution to red. grads 1 -0.000000000000 -0.000000000000 -0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.41334657E-02 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.41334657E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.41334657E-02 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 4.1582E+02 GPa] - sigma(1 1)= -4.15820846E+02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -4.15820846E+02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -4.15820846E+02 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 2 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 2, } dimensions: {natom: 1, nkpt: 2, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 132, } cutoff_energies: {ecut: 15.0, pawecutdg: 20.0, } electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 5.00000000E-03, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... 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 2.8342231 2.8342231 G(1)= -0.1764152 0.1764152 0.1764152 R(2)= 2.8342231 0.0000000 2.8342231 G(2)= 0.1764152 -0.1764152 0.1764152 R(3)= 2.8342231 2.8342231 0.0000000 G(3)= 0.1764152 0.1764152 -0.1764152 Unit cell volume ucvol= 4.5533613E+01 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 15.000 => boxcut(ratio)= 2.28960 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= 19.658558 Hartrees makes boxcut=2 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18 ecut(hartree)= 20.000 => boxcut(ratio)= 2.23759 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= 25.033944 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t95o_DS1_WFK P newkpt: treating 6 bands with npw= 124 for ikpt= 1 by node 0 P newkpt: treating 6 bands with npw= 132 for ikpt= 2 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 126.000 125.953 ================================================================================ --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: 17, nstep: 200, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-08, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -1.9086022470653 -1.909E+00 5.689E-21 1.640E-18 Fermi (or HOMO) energy (hartree) = 0.71434 Average Vxc (hartree)= -0.46458 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 6, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.45851 0.71088 0.95980 1.26148 1.40343 1.94126 occupation numbers for kpt# 1 2.00000 1.33333 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.25000, kpt= -0.2500 0.0000 0.0000 (reduced coord) 0.19840 0.95778 1.42404 1.42404 1.63136 1.73082 occupation numbers for kpt# 2 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 At SCF step 1 nres2 = 1.64E-18 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.41334657E-02 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.41334657E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.41334657E-02 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 2.8342231, 2.8342231, ] - [ 2.8342231, 0.0000000, 2.8342231, ] - [ 2.8342231, 2.8342231, 0.0000000, ] lattice_lengths: [ 4.00820, 4.00820, 4.00820, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 4.5533613E+01 convergence: {deltae: -1.909E+00, res2: 1.640E-18, residm: 5.689E-21, diffor: null, } etotal : -1.90860225E+00 entropy : 0.00000000E+00 fermie : 7.14341313E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.41334657E-02, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -1.41334657E-02, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -1.41334657E-02, ] pressure_GPa: 4.1582E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.01467 2.08304082 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = -0.132676240438130 Compensation charge over fine fft grid = -0.132678429672700 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): 0.32035 0.01425 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01425 13.31640 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.07920 0.00000 0.00000 -0.04788 0.00000 0.00000 0.00000 0.00000 0.00000 0.07920 0.00000 0.00000 -0.04788 0.00000 0.00000 0.00000 0.00000 0.00000 0.07920 0.00000 0.00000 -0.04788 0.00000 0.00000 -0.04788 0.00000 0.00000 0.21556 0.00000 0.00000 0.00000 0.00000 0.00000 -0.04788 0.00000 0.00000 0.21556 0.00000 0.00000 0.00000 0.00000 0.00000 -0.04788 0.00000 0.00000 0.21556 Augmentation waves occupancies Rhoij: 1.79091 0.01212 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01212 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.94937 0.00000 0.00000 -0.03404 0.00000 0.00000 0.00000 0.00000 0.00000 1.94937 0.00000 0.00000 -0.03404 0.00000 0.00000 0.00000 0.00000 0.00000 1.94937 0.00000 0.00000 -0.03404 0.00000 0.00000 -0.03404 0.00000 0.00000 0.00074 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03404 0.00000 0.00000 0.00074 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03404 0.00000 0.00000 0.00074 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 78.285E-23; max= 56.887E-22 -0.2500 0.5000 0.0000 1 3.39611E-21 kpt; spin; max resid(k); each band: 1.62E-25 1.73E-23 1.37E-23 8.01E-24 3.29E-23 3.40E-21 -0.2500 0.0000 0.0000 1 5.68873E-21 kpt; spin; max resid(k); each band: 2.53E-24 8.43E-24 1.33E-24 1.06E-22 5.69E-21 1.19E-22 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 5.668446277500 5.668446277500 5.668446277500 bohr = 2.999612578170 2.999612578170 2.999612578170 angstroms Fermi (or HOMO) energy (hartree) = 0.71434 Average Vxc (hartree)= -0.46458 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 6, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.45851 0.71088 0.95980 1.26148 1.40343 1.94126 occupation numbers for kpt# 1 2.00000 1.33333 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.25000, kpt= -0.2500 0.0000 0.0000 (reduced coord) 0.19840 0.95778 1.42404 1.42404 1.63136 1.73082 occupation numbers for kpt# 2 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Total charge density [el/Bohr^3] ) Maximum= 9.1414E-02 at reduced coord. 0.7222 0.7778 0.7778 )Next maximum= 9.1414E-02 at reduced coord. 0.7778 0.7222 0.7778 ) Minimum= -3.4826E-03 at reduced coord. 0.0000 0.0000 0.0000 )Next minimum= -9.8388E-04 at reduced coord. 0.0556 0.0000 0.0000 Integrated= 3.0000E+00 --- !EnergyTerms iteration_state : {dtset: 2, } comment : Components of total free energy in Hartree kinetic : 1.59118500669420E+00 hartree : 2.11846203435580E-02 xc : -1.16969844370674E+00 Ewald energy : -3.63977681422282E+00 psp_core : 6.97906342699218E-03 local_psp : 4.15620986518276E-01 spherical_terms : 8.70677190344416E-01 internal : -1.90382839060211E+00 '-kT*entropy' : -4.77385626219203E-03 total_energy : -1.90860224686430E+00 total_energy_eV : -5.19357083754830E+01 ... --- !EnergyTermsDC iteration_state : {dtset: 2, } comment : '"Double-counting" decomposition of free energy' band_energy : 1.49783835763476E+00 Ewald energy : -3.63977681422282E+00 psp_core : 6.97906342699218E-03 xc_dc : 2.26194037160786E-01 spherical_terms : 4.93696519721809E-03 internal : -1.90382839080307E+00 '-kT*entropy' : -4.77385626219203E-03 total_energy_dc : -1.90860224706526E+00 total_energy_dc_eV : -5.19357083809513E+01 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 0.000000000000 -0.000000000000 -0.000000000000 nonlocal contribution to red. grads 1 0.000000000000 0.000000000000 0.000000000000 local psp contribution to red. grads 1 -0.000000000000 -0.000000000000 -0.000000000000 core charge xc contribution to reduced grads 1 0.000000000000 0.000000000000 0.000000000000 residual contribution to red. grads 1 0.000000000000 -0.000000000000 -0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.41334657E-02 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.41334657E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.41334657E-02 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 4.1582E+02 GPa] - sigma(1 1)= -4.15820848E+02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -4.15820848E+02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -4.15820848E+02 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 3 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 3, } dimensions: {natom: 1, nkpt: 6, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 132, } cutoff_energies: {ecut: 15.0, pawecutdg: 20.0, } electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 5.00000000E-03, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... 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)= -0.0014171 2.8342231 2.8328060 G(1)= -0.1763270 0.1763270 0.1765034 R(2)= 2.8342231 -0.0014171 2.8328060 G(2)= 0.1763270 -0.1763270 0.1765034 R(3)= 2.8328060 2.8328060 0.0000000 G(3)= 0.1765034 0.1765034 -0.1765034 Unit cell volume ucvol= 4.5510835E+01 bohr^3 Angles (23,13,12)= 6.00082748E+01 6.00082748E+01 6.00496320E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 15.000 => boxcut(ratio)= 2.29018 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= 19.668402 Hartrees makes boxcut=2 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18 ecut(hartree)= 20.000 => boxcut(ratio)= 2.23802 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= 25.043639 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t95o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 124, make ikpt,npw= 1 124 - newkpt: read input wf with ikpt,npw= 2 124, make ikpt,npw= 2 124 - newkpt: read input wf with ikpt,npw= 3 132, make ikpt,npw= 3 132 - newkpt: read input wf with ikpt,npw= 4 124, make ikpt,npw= 4 124 - newkpt: read input wf with ikpt,npw= 5 124, make ikpt,npw= 5 124 - newkpt: read input wf with ikpt,npw= 6 132, make ikpt,npw= 6 132 _setup2: Arith. and geom. avg. npw (full set) are 126.000 125.953 ================================================================================ --- !BeginCycle iteration_state: {dtset: 3, } solver: {iscf: 17, nstep: 200, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-08, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -1.9066036121320 -1.907E+00 3.641E-01 4.756E-02 Fermi (or HOMO) energy (hartree) = 0.71390 Average Vxc (hartree)= -0.46713 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 6, wtk= 0.12500, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.45602 0.70827 0.95843 1.26062 1.40092 1.93842 occupation numbers for kpt# 1 2.00000 1.51008 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord) 0.45759 0.71639 0.96052 1.25852 1.40890 1.96929 occupation numbers for kpt# 2 2.00000 0.75585 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 6, wtk= 0.12500, kpt= -0.2500 0.0000 0.0000 (reduced coord) 0.19586 0.95548 1.42248 1.42332 1.62910 1.72912 occupation numbers for kpt# 3 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 6, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord) 0.45589 0.70909 0.95749 1.26009 1.40313 1.97840 occupation numbers for kpt# 4 2.00000 1.44749 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 6, wtk= 0.25000, kpt= -0.2500 0.5000 0.5000 (reduced coord) 0.45643 0.70943 0.95802 1.26078 1.40216 1.95240 occupation numbers for kpt# 5 2.00000 1.41955 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 6, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord) 0.19600 0.95812 1.42162 1.42289 1.64856 1.72898 occupation numbers for kpt# 6 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ETOT 2 -1.9082971144980 -1.694E-03 1.328E-03 7.310E-03 Fermi (or HOMO) energy (hartree) = 0.71449 Average Vxc (hartree)= -0.46489 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 6, wtk= 0.12500, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.45852 0.71047 0.96049 1.26265 1.40339 1.94066 occupation numbers for kpt# 1 2.00000 1.38119 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord) 0.45873 0.71132 0.95972 1.26045 1.40420 1.94456 occupation numbers for kpt# 2 2.00000 1.30699 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 6, wtk= 0.12500, kpt= -0.2500 0.0000 0.0000 (reduced coord) 0.19825 0.95758 1.42452 1.42531 1.63171 1.73160 occupation numbers for kpt# 3 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 6, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord) 0.45814 0.71108 0.95990 1.26210 1.40433 1.94322 occupation numbers for kpt# 4 2.00000 1.32796 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 6, wtk= 0.25000, kpt= -0.2500 0.5000 0.5000 (reduced coord) 0.45861 0.71108 0.95945 1.26194 1.40399 1.94245 occupation numbers for kpt# 5 2.00000 1.32795 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 6, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord) 0.19838 0.95847 1.42315 1.42475 1.63090 1.73046 occupation numbers for kpt# 6 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ETOT 3 -1.9082823378063 1.478E-05 1.996E-04 2.750E-04 Fermi (or HOMO) energy (hartree) = 0.71463 Average Vxc (hartree)= -0.46471 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 6, wtk= 0.12500, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.45879 0.71061 0.96048 1.26274 1.40377 1.94065 occupation numbers for kpt# 1 2.00000 1.38160 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord) 0.45895 0.71148 0.96030 1.26044 1.40384 1.94329 occupation numbers for kpt# 2 2.00000 1.30473 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 6, wtk= 0.12500, kpt= -0.2500 0.0000 0.0000 (reduced coord) 0.19848 0.95765 1.42452 1.42534 1.63208 1.73196 occupation numbers for kpt# 3 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 6, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord) 0.45844 0.71109 0.96021 1.26221 1.40433 1.94271 occupation numbers for kpt# 4 2.00000 1.34007 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 6, wtk= 0.25000, kpt= -0.2500 0.5000 0.5000 (reduced coord) 0.45882 0.71135 0.95969 1.26212 1.40395 1.94214 occupation numbers for kpt# 5 2.00000 1.31676 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 6, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord) 0.19862 0.95861 1.42320 1.42508 1.63150 1.73040 occupation numbers for kpt# 6 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ETOT 4 -1.9082820277481 3.101E-07 1.237E-04 6.314E-06 Fermi (or HOMO) energy (hartree) = 0.71468 Average Vxc (hartree)= -0.46466 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 6, wtk= 0.12500, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.45888 0.71066 0.96054 1.26278 1.40384 1.94068 occupation numbers for kpt# 1 2.00000 1.38167 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord) 0.45903 0.71154 0.96041 1.26047 1.40382 1.94293 occupation numbers for kpt# 2 2.00000 1.30434 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 6, wtk= 0.12500, kpt= -0.2500 0.0000 0.0000 (reduced coord) 0.19856 0.95769 1.42456 1.42536 1.63220 1.73202 occupation numbers for kpt# 3 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 6, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord) 0.45852 0.71113 0.96029 1.26226 1.40435 1.94259 occupation numbers for kpt# 4 2.00000 1.34138 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 6, wtk= 0.25000, kpt= -0.2500 0.5000 0.5000 (reduced coord) 0.45891 0.71142 0.95976 1.26218 1.40396 1.94208 occupation numbers for kpt# 5 2.00000 1.31562 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 6, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord) 0.19870 0.95866 1.42323 1.42514 1.63164 1.73040 occupation numbers for kpt# 6 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ETOT 5 -1.9082820158705 1.188E-08 1.642E-05 2.366E-08 Fermi (or HOMO) energy (hartree) = 0.71470 Average Vxc (hartree)= -0.46465 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 6, wtk= 0.12500, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.45890 0.71068 0.96057 1.26278 1.40383 1.94070 occupation numbers for kpt# 1 2.00000 1.38165 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord) 0.45905 0.71155 0.96041 1.26049 1.40384 1.94281 occupation numbers for kpt# 2 2.00000 1.30438 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 6, wtk= 0.12500, kpt= -0.2500 0.0000 0.0000 (reduced coord) 0.19858 0.95771 1.42457 1.42536 1.63223 1.73202 occupation numbers for kpt# 3 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 6, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord) 0.45854 0.71115 0.96030 1.26227 1.40435 1.94257 occupation numbers for kpt# 4 2.00000 1.34080 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 6, wtk= 0.25000, kpt= -0.2500 0.5000 0.5000 (reduced coord) 0.45892 0.71142 0.95978 1.26219 1.40397 1.94207 occupation numbers for kpt# 5 2.00000 1.31618 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 6, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord) 0.19872 0.95867 1.42324 1.42514 1.63165 1.73040 occupation numbers for kpt# 6 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ETOT 6 -1.9082820158670 3.471E-12 1.112E-05 8.456E-10 Fermi (or HOMO) energy (hartree) = 0.71470 Average Vxc (hartree)= -0.46465 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 6, wtk= 0.12500, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.45890 0.71068 0.96057 1.26278 1.40383 1.94070 occupation numbers for kpt# 1 2.00000 1.38165 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord) 0.45905 0.71155 0.96041 1.26048 1.40384 1.94278 occupation numbers for kpt# 2 2.00000 1.30438 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 6, wtk= 0.12500, kpt= -0.2500 0.0000 0.0000 (reduced coord) 0.19858 0.95771 1.42457 1.42536 1.63223 1.73202 occupation numbers for kpt# 3 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 6, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord) 0.45854 0.71115 0.96030 1.26227 1.40435 1.94256 occupation numbers for kpt# 4 2.00000 1.34083 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 6, wtk= 0.25000, kpt= -0.2500 0.5000 0.5000 (reduced coord) 0.45892 0.71142 0.95978 1.26219 1.40397 1.94207 occupation numbers for kpt# 5 2.00000 1.31616 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 6, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord) 0.19872 0.95867 1.42324 1.42514 1.63165 1.73040 occupation numbers for kpt# 6 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 At SCF step 6 nres2 = 8.46E-10 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.41603882E-02 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.41603882E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.41446364E-02 sigma(2 1)= 8.00497980E-05 --- !ResultsGS iteration_state: {dtset: 3, } comment : Summary of ground state results lattice_vectors: - [ -0.0014171, 2.8342231, 2.8328060, ] - [ 2.8342231, -0.0014171, 2.8328060, ] - [ 2.8328060, 2.8328060, 0.0000000, ] lattice_lengths: [ 4.00720, 4.00720, 4.00619, ] lattice_angles: [ 60.008, 60.008, 60.050, ] # degrees, (23, 13, 12) lattice_volume: 4.5510835E+01 convergence: {deltae: 3.471E-12, res2: 8.456E-10, residm: 1.112E-05, diffor: null, } etotal : -1.90828202E+00 entropy : 0.00000000E+00 fermie : 7.14698043E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.41603882E-02, 8.00497980E-05, 0.00000000E+00, ] - [ 8.00497980E-05, -1.41603882E-02, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -1.41446364E-02, ] pressure_GPa: 4.1646E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.01467 2.08294515 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = -0.132726725471244 Compensation charge over fine fft grid = -0.132728302897042 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): 0.32034 0.01426 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01426 13.31663 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.07921 0.00000 0.00000 -0.04790 0.00000 -0.00000 0.00000 0.00000 0.00000 0.07921 0.00000 0.00000 -0.04790 0.00000 0.00000 0.00000 0.00000 0.00000 0.07921 -0.00000 0.00000 -0.04790 0.00000 0.00000 -0.04790 0.00000 -0.00000 0.21563 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.04790 0.00000 0.00000 0.21562 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.04790 -0.00001 0.00000 0.21563 Augmentation waves occupancies Rhoij: 1.79153 0.01213 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01213 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.95125 0.00000 -0.00602 -0.03407 0.00000 0.00005 0.00000 0.00000 0.00000 1.94898 0.00000 0.00000 -0.03404 0.00000 0.00000 0.00000 -0.00602 0.00000 1.95125 0.00005 0.00000 -0.03407 0.00000 0.00000 -0.03407 0.00000 0.00005 0.00074 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.03404 0.00000 0.00000 0.00074 0.00000 0.00000 0.00000 0.00005 0.00000 -0.03407 -0.00000 0.00000 0.00074 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 38.748E-08; max= 11.122E-06 -0.2500 0.5000 0.0000 1 9.50697E-13 kpt; spin; max resid(k); each band: 6.00E-13 7.51E-13 3.29E-13 8.68E-15 9.51E-13 6.31E-13 -0.2500 -0.2500 0.2500 1 1.11225E-05 kpt; spin; max resid(k); each band: 6.86E-13 7.87E-13 7.46E-13 1.50E-15 5.62E-13 1.11E-05 -0.2500 0.0000 0.0000 1 9.25139E-08 kpt; spin; max resid(k); each band: 8.61E-13 6.86E-13 8.36E-13 1.86E-14 1.99E-11 9.25E-08 -0.2500 0.2500 0.2500 1 1.89479E-06 kpt; spin; max resid(k); each band: 6.15E-13 5.18E-13 4.48E-13 6.26E-13 3.46E-13 1.89E-06 -0.2500 0.5000 0.5000 1 4.82874E-07 kpt; spin; max resid(k); each band: 8.90E-13 4.91E-13 4.79E-13 6.07E-13 4.66E-13 4.83E-07 -0.2500 -0.2500 -0.2500 1 3.56436E-07 kpt; spin; max resid(k); each band: 8.69E-13 4.65E-13 5.21E-15 7.55E-13 2.63E-10 3.56E-07 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 5.668446277500 5.668446277500 5.668446277500 bohr = 2.999612578170 2.999612578170 2.999612578170 angstroms Fermi (or HOMO) energy (hartree) = 0.71470 Average Vxc (hartree)= -0.46465 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 6, wtk= 0.12500, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.45890 0.71068 0.96057 1.26278 1.40383 1.94070 occupation numbers for kpt# 1 2.00000 1.38165 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord) 0.45905 0.71155 0.96041 1.26048 1.40384 1.94278 occupation numbers for kpt# 2 2.00000 1.30438 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 6, wtk= 0.12500, kpt= -0.2500 0.0000 0.0000 (reduced coord) 0.19858 0.95771 1.42457 1.42536 1.63223 1.73202 occupation numbers for kpt# 3 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 6, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord) 0.45854 0.71115 0.96030 1.26227 1.40435 1.94256 occupation numbers for kpt# 4 2.00000 1.34083 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 6, wtk= 0.25000, kpt= -0.2500 0.5000 0.5000 (reduced coord) 0.45892 0.71142 0.95978 1.26219 1.40397 1.94207 occupation numbers for kpt# 5 2.00000 1.31616 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 6, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord) 0.19872 0.95867 1.42324 1.42514 1.63165 1.73040 occupation numbers for kpt# 6 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Total charge density [el/Bohr^3] ) Maximum= 9.1490E-02 at reduced coord. 0.7778 0.7778 0.7222 )Next maximum= 9.1490E-02 at reduced coord. 0.2222 0.2222 0.2778 ) Minimum= -3.4856E-03 at reduced coord. 0.0000 0.0000 0.0000 )Next minimum= -9.9207E-04 at reduced coord. 0.9444 0.0556 0.0000 Integrated= 3.0000E+00 --- !EnergyTerms iteration_state : {dtset: 3, } comment : Components of total free energy in Hartree kinetic : 1.59177724307288E+00 hartree : 2.11989891759400E-02 xc : -1.16988531799649E+00 Ewald energy : -3.64038355940677E+00 psp_core : 6.98255644998346E-03 local_psp : 4.15713689355590E-01 spherical_terms : 8.71084191556446E-01 internal : -1.90351220779243E+00 '-kT*entropy' : -4.77111661607322E-03 total_energy : -1.90828332440850E+00 total_energy_eV : -5.19270300541166E+01 ... --- !EnergyTermsDC iteration_state : {dtset: 3, } comment : '"Double-counting" decomposition of free energy' band_energy : 1.49876516867243E+00 Ewald energy : -3.64038355940677E+00 psp_core : 6.98255644998346E-03 xc_dc : 2.26223176327093E-01 spherical_terms : 4.90175870633447E-03 internal : -1.90351089925094E+00 '-kT*entropy' : -4.77111661607322E-03 total_energy_dc : -1.90828201586701E+00 total_energy_dc_eV : -5.19269944468918E+01 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 0.000000000000 0.000000000000 -0.000000000000 nonlocal contribution to red. grads 1 0.000000000000 0.000000000000 0.000000000000 local psp contribution to red. grads 1 -0.000000000000 -0.000000000000 0.000000000000 core charge xc contribution to reduced grads 1 0.000000000000 0.000000000000 -0.000000000000 residual contribution to red. grads 1 -0.000000000000 -0.000000000000 -0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.41603882E-02 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.41603882E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.41446364E-02 sigma(2 1)= 8.00497980E-05 -Cartesian components of stress tensor (GPa) [Pressure= 4.1646E+02 GPa] - sigma(1 1)= -4.16612935E+02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -4.16612935E+02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -4.16149501E+02 sigma(2 1)= 2.35514597E+00 ================================================================================ == DATASET 4 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 4, } dimensions: {natom: 1, nkpt: 6, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 132, } cutoff_energies: {ecut: 15.0, pawecutdg: 20.0, } electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 5.00000000E-03, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... 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)= 0.0014171 2.8342231 2.8356403 G(1)= -0.1765034 0.1765034 0.1763270 R(2)= 2.8342231 0.0014171 2.8356403 G(2)= 0.1765034 -0.1765034 0.1763270 R(3)= 2.8356403 2.8356403 0.0000000 G(3)= 0.1763270 0.1763270 -0.1763270 Unit cell volume ucvol= 4.5556369E+01 bohr^3 Angles (23,13,12)= 5.99917349E+01 5.99917349E+01 5.99503928E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 15.000 => boxcut(ratio)= 2.28846 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= 19.638914 Hartrees makes boxcut=2 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18 ecut(hartree)= 20.000 => boxcut(ratio)= 2.23647 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= 25.008929 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t95o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 132, make ikpt,npw= 1 132 - newkpt: read input wf with ikpt,npw= 2 124, make ikpt,npw= 2 124 - newkpt: read input wf with ikpt,npw= 3 124, make ikpt,npw= 3 124 - newkpt: read input wf with ikpt,npw= 4 124, make ikpt,npw= 4 124 - newkpt: read input wf with ikpt,npw= 5 132, make ikpt,npw= 5 132 - newkpt: read input wf with ikpt,npw= 6 124, make ikpt,npw= 6 124 _setup2: Arith. and geom. avg. npw (full set) are 126.000 125.953 ================================================================================ --- !BeginCycle iteration_state: {dtset: 4, } solver: {iscf: 17, nstep: 200, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-08, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -1.9029873196621 -1.903E+00 3.536E-01 1.166E-01 Fermi (or HOMO) energy (hartree) = 0.71977 Average Vxc (hartree)= -0.46588 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 6, wtk= 0.12500, kpt= 0.0000 -0.2500 0.0000 (reduced coord) 0.19679 0.95642 1.42094 1.42200 1.62797 1.72979 occupation numbers for kpt# 1 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.12500, kpt= 0.2500 0.5000 0.0000 (reduced coord) 0.45683 0.70979 0.95582 1.25959 1.40392 1.93984 occupation numbers for kpt# 2 2.00000 1.76093 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 6, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord) 0.45731 0.71120 0.95976 1.25988 1.40230 1.97554 occupation numbers for kpt# 3 2.00000 1.69499 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 6, wtk= 0.25000, kpt= 0.0000 -0.2500 0.5000 (reduced coord) 0.45752 0.72251 0.96480 1.26795 1.40213 1.95200 occupation numbers for kpt# 4 2.00000 0.73334 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 6, wtk= 0.12500, kpt= 0.0000 0.0000 0.2500 (reduced coord) 0.19666 0.95753 1.42299 1.42460 1.69364 1.73410 occupation numbers for kpt# 5 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 6, wtk= 0.12500, kpt= 0.5000 0.5000 0.2500 (reduced coord) 0.45694 0.71575 0.96226 1.26140 1.40591 1.96200 occupation numbers for kpt# 6 2.00000 1.38241 0.00000 0.00000 0.00000 0.00000 ETOT 2 -1.9089312739001 -5.944E-03 2.034E-03 8.462E-03 Fermi (or HOMO) energy (hartree) = 0.71397 Average Vxc (hartree)= -0.46463 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 6, wtk= 0.12500, kpt= 0.0000 -0.2500 0.0000 (reduced coord) 0.19814 0.95788 1.42285 1.42356 1.63030 1.72915 occupation numbers for kpt# 1 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.12500, kpt= 0.2500 0.5000 0.0000 (reduced coord) 0.45797 0.71104 0.95922 1.26037 1.40264 1.94170 occupation numbers for kpt# 2 2.00000 1.28492 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 6, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord) 0.45832 0.71074 0.95912 1.26067 1.40258 1.94034 occupation numbers for kpt# 3 2.00000 1.31176 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 6, wtk= 0.25000, kpt= 0.0000 -0.2500 0.5000 (reduced coord) 0.45807 0.71014 0.95974 1.26065 1.40304 1.94134 occupation numbers for kpt# 4 2.00000 1.36507 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 6, wtk= 0.12500, kpt= 0.0000 0.0000 0.2500 (reduced coord) 0.19800 0.95685 1.42259 1.42497 1.63181 1.73150 occupation numbers for kpt# 5 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 6, wtk= 0.12500, kpt= 0.5000 0.5000 0.2500 (reduced coord) 0.45790 0.71018 0.95867 1.26272 1.40348 1.94072 occupation numbers for kpt# 6 2.00000 1.36143 0.00000 0.00000 0.00000 0.00000 ETOT 3 -1.9089260312496 5.243E-06 1.257E-04 1.508E-03 Fermi (or HOMO) energy (hartree) = 0.71396 Average Vxc (hartree)= -0.46457 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 6, wtk= 0.12500, kpt= 0.0000 -0.2500 0.0000 (reduced coord) 0.19817 0.95785 1.42277 1.42350 1.63039 1.72943 occupation numbers for kpt# 1 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.12500, kpt= 0.2500 0.5000 0.0000 (reduced coord) 0.45804 0.71104 0.95907 1.26025 1.40288 1.94175 occupation numbers for kpt# 2 2.00000 1.28413 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 6, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord) 0.45839 0.71063 0.95921 1.26066 1.40253 1.94010 occupation numbers for kpt# 3 2.00000 1.32125 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 6, wtk= 0.25000, kpt= 0.0000 -0.2500 0.5000 (reduced coord) 0.45805 0.71024 0.95977 1.26071 1.40293 1.94069 occupation numbers for kpt# 4 2.00000 1.35569 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 6, wtk= 0.12500, kpt= 0.0000 0.0000 0.2500 (reduced coord) 0.19803 0.95686 1.42280 1.42489 1.63100 1.73133 occupation numbers for kpt# 5 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 6, wtk= 0.12500, kpt= 0.5000 0.5000 0.2500 (reduced coord) 0.45792 0.71017 0.95898 1.26256 1.40317 1.93989 occupation numbers for kpt# 6 2.00000 1.36198 0.00000 0.00000 0.00000 0.00000 ETOT 4 -1.9089256162830 4.150E-07 3.881E-05 6.110E-06 Fermi (or HOMO) energy (hartree) = 0.71398 Average Vxc (hartree)= -0.46451 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 6, wtk= 0.12500, kpt= 0.0000 -0.2500 0.0000 (reduced coord) 0.19822 0.95785 1.42272 1.42350 1.63049 1.72964 occupation numbers for kpt# 1 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.12500, kpt= 0.2500 0.5000 0.0000 (reduced coord) 0.45811 0.71107 0.95902 1.26018 1.40304 1.94183 occupation numbers for kpt# 2 2.00000 1.28364 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 6, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord) 0.45847 0.71059 0.95930 1.26069 1.40250 1.93996 occupation numbers for kpt# 3 2.00000 1.32701 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 6, wtk= 0.25000, kpt= 0.0000 -0.2500 0.5000 (reduced coord) 0.45808 0.71033 0.95982 1.26077 1.40288 1.94047 occupation numbers for kpt# 4 2.00000 1.35004 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 6, wtk= 0.12500, kpt= 0.0000 0.0000 0.2500 (reduced coord) 0.19808 0.95688 1.42296 1.42484 1.63109 1.73122 occupation numbers for kpt# 5 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 6, wtk= 0.12500, kpt= 0.5000 0.5000 0.2500 (reduced coord) 0.45796 0.71019 0.95921 1.26247 1.40299 1.93983 occupation numbers for kpt# 6 2.00000 1.36226 0.00000 0.00000 0.00000 0.00000 ETOT 5 -1.9089255967375 1.955E-08 5.532E-06 3.709E-08 Fermi (or HOMO) energy (hartree) = 0.71399 Average Vxc (hartree)= -0.46451 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 6, wtk= 0.12500, kpt= 0.0000 -0.2500 0.0000 (reduced coord) 0.19823 0.95786 1.42272 1.42351 1.63050 1.72962 occupation numbers for kpt# 1 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.12500, kpt= 0.2500 0.5000 0.0000 (reduced coord) 0.45812 0.71107 0.95904 1.26019 1.40302 1.94184 occupation numbers for kpt# 2 2.00000 1.28370 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 6, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord) 0.45848 0.71061 0.95930 1.26070 1.40251 1.93997 occupation numbers for kpt# 3 2.00000 1.32620 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 6, wtk= 0.25000, kpt= 0.0000 -0.2500 0.5000 (reduced coord) 0.45809 0.71033 0.95983 1.26078 1.40289 1.94045 occupation numbers for kpt# 4 2.00000 1.35085 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 6, wtk= 0.12500, kpt= 0.0000 0.0000 0.2500 (reduced coord) 0.19809 0.95689 1.42295 1.42485 1.63107 1.73122 occupation numbers for kpt# 5 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 6, wtk= 0.12500, kpt= 0.5000 0.5000 0.2500 (reduced coord) 0.45797 0.71020 0.95919 1.26248 1.40302 1.93978 occupation numbers for kpt# 6 2.00000 1.36218 0.00000 0.00000 0.00000 0.00000 ETOT 6 -1.9089255967480 -1.053E-11 2.283E-06 5.439E-10 Fermi (or HOMO) energy (hartree) = 0.71399 Average Vxc (hartree)= -0.46451 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 6, wtk= 0.12500, kpt= 0.0000 -0.2500 0.0000 (reduced coord) 0.19823 0.95786 1.42272 1.42351 1.63050 1.72962 occupation numbers for kpt# 1 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.12500, kpt= 0.2500 0.5000 0.0000 (reduced coord) 0.45812 0.71107 0.95904 1.26019 1.40302 1.94184 occupation numbers for kpt# 2 2.00000 1.28370 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 6, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord) 0.45848 0.71061 0.95930 1.26070 1.40251 1.93997 occupation numbers for kpt# 3 2.00000 1.32623 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 6, wtk= 0.25000, kpt= 0.0000 -0.2500 0.5000 (reduced coord) 0.45809 0.71033 0.95983 1.26078 1.40289 1.94045 occupation numbers for kpt# 4 2.00000 1.35083 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 6, wtk= 0.12500, kpt= 0.0000 0.0000 0.2500 (reduced coord) 0.19809 0.95689 1.42295 1.42485 1.63107 1.73122 occupation numbers for kpt# 5 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 6, wtk= 0.12500, kpt= 0.5000 0.5000 0.2500 (reduced coord) 0.45797 0.71020 0.95919 1.26249 1.40302 1.93977 occupation numbers for kpt# 6 2.00000 1.36218 0.00000 0.00000 0.00000 0.00000 At SCF step 6 nres2 = 5.44E-10 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.41059341E-02 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.41059341E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.41237612E-02 sigma(2 1)= -8.14139708E-05 --- !ResultsGS iteration_state: {dtset: 4, } comment : Summary of ground state results lattice_vectors: - [ 0.0014171, 2.8342231, 2.8356403, ] - [ 2.8342231, 0.0014171, 2.8356403, ] - [ 2.8356403, 2.8356403, 0.0000000, ] lattice_lengths: [ 4.00920, 4.00920, 4.01020, ] lattice_angles: [ 59.992, 59.992, 59.950, ] # degrees, (23, 13, 12) lattice_volume: 4.5556369E+01 convergence: {deltae: -1.053E-11, res2: 5.439E-10, residm: 2.283E-06, diffor: null, } etotal : -1.90892560E+00 entropy : 0.00000000E+00 fermie : 7.13991258E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.41059341E-02, -8.14139708E-05, 0.00000000E+00, ] - [ -8.14139708E-05, -1.41059341E-02, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -1.41237612E-02, ] pressure_GPa: 4.1519E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.01467 2.08313790 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = -0.132628827832990 Compensation charge over fine fft grid = -0.132631574760291 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): 0.32036 0.01425 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01425 13.31616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.07920 0.00000 -0.00000 -0.04786 0.00000 0.00000 0.00000 0.00000 0.00000 0.07920 0.00000 0.00000 -0.04786 0.00000 0.00000 0.00000 -0.00000 0.00000 0.07920 0.00000 0.00000 -0.04786 0.00000 0.00000 -0.04786 0.00000 0.00000 0.21549 0.00000 0.00001 0.00000 0.00000 0.00000 -0.04786 0.00000 0.00000 0.21550 0.00000 0.00000 0.00000 0.00000 0.00000 -0.04786 0.00001 0.00000 0.21549 Augmentation waves occupancies Rhoij: 1.79034 0.01211 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01211 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.94739 0.00000 0.00617 -0.03401 0.00000 -0.00005 0.00000 0.00000 0.00000 1.94990 0.00000 0.00000 -0.03404 0.00000 0.00000 0.00000 0.00617 0.00000 1.94739 -0.00005 0.00000 -0.03401 0.00000 0.00000 -0.03401 0.00000 -0.00005 0.00074 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03404 0.00000 0.00000 0.00074 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.03401 0.00000 0.00000 0.00074 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 11.128E-08; max= 22.829E-07 0.0000 -0.2500 0.0000 1 3.53759E-08 kpt; spin; max resid(k); each band: 1.57E-12 7.23E-13 1.77E-13 8.17E-13 3.61E-11 3.54E-08 0.2500 0.5000 0.0000 1 3.06576E-12 kpt; spin; max resid(k); each band: 1.32E-12 1.35E-12 1.93E-12 2.57E-14 3.10E-13 3.07E-12 0.0000 0.5000 0.2500 1 1.19399E-07 kpt; spin; max resid(k); each band: 1.43E-12 8.19E-13 1.30E-12 5.38E-13 4.72E-13 1.19E-07 0.0000 -0.2500 0.5000 1 2.28287E-06 kpt; spin; max resid(k); each band: 1.98E-12 5.85E-13 1.42E-12 5.77E-13 4.43E-13 2.28E-06 0.0000 0.0000 0.2500 1 7.11274E-07 kpt; spin; max resid(k); each band: 1.29E-12 3.69E-13 9.71E-13 2.08E-13 3.23E-07 7.11E-07 0.5000 0.5000 0.2500 1 5.33545E-07 kpt; spin; max resid(k); each band: 1.51E-12 9.90E-13 9.39E-13 3.52E-15 8.77E-13 5.34E-07 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 5.668446277500 5.668446277500 5.668446277500 bohr = 2.999612578170 2.999612578170 2.999612578170 angstroms Fermi (or HOMO) energy (hartree) = 0.71399 Average Vxc (hartree)= -0.46451 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 6, wtk= 0.12500, kpt= 0.0000 -0.2500 0.0000 (reduced coord) 0.19823 0.95786 1.42272 1.42351 1.63050 1.72962 occupation numbers for kpt# 1 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.12500, kpt= 0.2500 0.5000 0.0000 (reduced coord) 0.45812 0.71107 0.95904 1.26019 1.40302 1.94184 occupation numbers for kpt# 2 2.00000 1.28370 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 6, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord) 0.45848 0.71061 0.95930 1.26070 1.40251 1.93997 occupation numbers for kpt# 3 2.00000 1.32623 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 6, wtk= 0.25000, kpt= 0.0000 -0.2500 0.5000 (reduced coord) 0.45809 0.71033 0.95983 1.26078 1.40289 1.94045 occupation numbers for kpt# 4 2.00000 1.35083 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 6, wtk= 0.12500, kpt= 0.0000 0.0000 0.2500 (reduced coord) 0.19809 0.95689 1.42295 1.42485 1.63107 1.73122 occupation numbers for kpt# 5 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 6, wtk= 0.12500, kpt= 0.5000 0.5000 0.2500 (reduced coord) 0.45797 0.71020 0.95919 1.26249 1.40302 1.93977 occupation numbers for kpt# 6 2.00000 1.36218 0.00000 0.00000 0.00000 0.00000 Total charge density [el/Bohr^3] ) Maximum= 9.1377E-02 at reduced coord. 0.7222 0.7222 0.7778 )Next maximum= 9.1377E-02 at reduced coord. 0.2778 0.2778 0.2222 ) Minimum= -3.4796E-03 at reduced coord. 0.0000 0.0000 0.0000 )Next minimum= -9.8861E-04 at reduced coord. 0.0000 0.0000 0.0556 Integrated= 3.0000E+00 --- !EnergyTerms iteration_state : {dtset: 4, } comment : Components of total free energy in Hartree kinetic : 1.59057744957355E+00 hartree : 2.11702035971313E-02 xc : -1.16951189479551E+00 Ewald energy : -3.63917029924570E+00 psp_core : 6.97557738306694E-03 local_psp : 4.15524613958392E-01 spherical_terms : 8.70281109370677E-01 internal : -1.90415324015839E+00 '-kT*entropy' : -4.77105203645774E-03 total_energy : -1.90892429219485E+00 total_energy_eV : -5.19444716745928E+01 ... --- !EnergyTermsDC iteration_state : {dtset: 4, } comment : '"Double-counting" decomposition of free energy' band_energy : 1.49690368483624E+00 Ewald energy : -3.63917029924570E+00 psp_core : 6.97557738306694E-03 xc_dc : 2.26164928002902E-01 spherical_terms : 4.97156431193968E-03 internal : -1.90415454471155E+00 '-kT*entropy' : -4.77105203645774E-03 total_energy_dc : -1.90892559674801E+00 total_energy_dc_eV : -5.19445071732896E+01 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 0.000000000000 0.000000000000 0.000000000000 nonlocal contribution to red. grads 1 0.000000000000 -0.000000000000 0.000000000000 local psp contribution to red. grads 1 -0.000000000000 -0.000000000000 -0.000000000000 core charge xc contribution to reduced grads 1 0.000000000000 0.000000000000 0.000000000000 residual contribution to red. grads 1 -0.000000000000 0.000000000000 -0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.41059341E-02 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.41059341E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.41237612E-02 sigma(2 1)= -8.14139708E-05 -Cartesian components of stress tensor (GPa) [Pressure= 4.1519E+02 GPa] - sigma(1 1)= -4.15010839E+02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -4.15010839E+02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -4.15535331E+02 sigma(2 1)= -2.39528131E+00 ================================================================================ == DATASET 5 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 5, } dimensions: {natom: 1, nkpt: 6, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 132, } cutoff_energies: {ecut: 15.0, pawecutdg: 20.0, } electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 5.00000000E-03, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... 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)= -0.0028342 2.8342231 2.8313889 G(1)= -0.1762389 0.1762389 0.1765918 R(2)= 2.8342231 -0.0028342 2.8313889 G(2)= 0.1762389 -0.1762389 0.1765918 R(3)= 2.8313889 2.8313889 0.0000000 G(3)= 0.1765918 0.1765918 -0.1765918 Unit cell volume ucvol= 4.5488034E+01 bohr^3 Angles (23,13,12)= 6.00165592E+01 6.00165592E+01 6.00992888E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 15.000 => boxcut(ratio)= 2.29075 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= 19.678275 Hartrees makes boxcut=2 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18 ecut(hartree)= 20.000 => boxcut(ratio)= 2.23845 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= 25.053371 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t95o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 124, make ikpt,npw= 1 124 - newkpt: read input wf with ikpt,npw= 2 124, make ikpt,npw= 2 124 - newkpt: read input wf with ikpt,npw= 3 132, make ikpt,npw= 3 132 - newkpt: read input wf with ikpt,npw= 4 124, make ikpt,npw= 4 124 - newkpt: read input wf with ikpt,npw= 5 124, make ikpt,npw= 5 124 - newkpt: read input wf with ikpt,npw= 6 132, make ikpt,npw= 6 132 _setup2: Arith. and geom. avg. npw (full set) are 126.000 125.953 ================================================================================ --- !BeginCycle iteration_state: {dtset: 5, } solver: {iscf: 17, nstep: 200, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-08, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -1.9063218944529 -1.906E+00 3.633E-01 4.715E-02 Fermi (or HOMO) energy (hartree) = 0.71425 Average Vxc (hartree)= -0.46720 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 6, wtk= 0.12500, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.45640 0.70807 0.95915 1.26192 1.40134 1.93783 occupation numbers for kpt# 1 2.00000 1.55001 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord) 0.45811 0.71698 0.96114 1.25750 1.40920 1.97075 occupation numbers for kpt# 2 2.00000 0.73349 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 6, wtk= 0.12500, kpt= -0.2500 0.0000 0.0000 (reduced coord) 0.19601 0.95539 1.42299 1.42464 1.62994 1.73035 occupation numbers for kpt# 3 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 6, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord) 0.45591 0.70933 0.95799 1.26086 1.40406 1.97961 occupation numbers for kpt# 4 2.00000 1.45550 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 6, wtk= 0.25000, kpt= -0.2500 0.5000 0.5000 (reduced coord) 0.45683 0.70998 0.95798 1.26147 1.40269 1.95264 occupation numbers for kpt# 5 2.00000 1.40274 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 6, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord) 0.19630 0.95901 1.42090 1.42392 1.64981 1.72856 occupation numbers for kpt# 6 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ETOT 2 -1.9079794895732 -1.658E-03 1.355E-03 7.210E-03 Fermi (or HOMO) energy (hartree) = 0.71485 Average Vxc (hartree)= -0.46496 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 6, wtk= 0.12500, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.45890 0.71027 0.96124 1.26395 1.40380 1.94010 occupation numbers for kpt# 1 2.00000 1.42790 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord) 0.45927 0.71199 0.96034 1.25945 1.40460 1.94609 occupation numbers for kpt# 2 2.00000 1.27796 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 6, wtk= 0.12500, kpt= -0.2500 0.0000 0.0000 (reduced coord) 0.19842 0.95750 1.42504 1.42663 1.63256 1.73281 occupation numbers for kpt# 3 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 6, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord) 0.45817 0.71135 0.96040 1.26289 1.40526 1.94447 occupation numbers for kpt# 4 2.00000 1.33635 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 6, wtk= 0.25000, kpt= -0.2500 0.5000 0.5000 (reduced coord) 0.45902 0.71163 0.95943 1.26265 1.40453 1.94324 occupation numbers for kpt# 5 2.00000 1.31072 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 6, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord) 0.19869 0.95936 1.42235 1.42585 1.63119 1.73005 occupation numbers for kpt# 6 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ETOT 3 -1.9079651251123 1.436E-05 1.849E-04 2.801E-04 Fermi (or HOMO) energy (hartree) = 0.71499 Average Vxc (hartree)= -0.46479 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 6, wtk= 0.12500, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.45918 0.71041 0.96125 1.26404 1.40417 1.94010 occupation numbers for kpt# 1 2.00000 1.42838 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord) 0.45949 0.71216 0.96090 1.25944 1.40426 1.94480 occupation numbers for kpt# 2 2.00000 1.27577 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 6, wtk= 0.12500, kpt= -0.2500 0.0000 0.0000 (reduced coord) 0.19865 0.95758 1.42505 1.42666 1.63294 1.73316 occupation numbers for kpt# 3 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 6, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord) 0.45847 0.71136 0.96071 1.26300 1.40526 1.94398 occupation numbers for kpt# 4 2.00000 1.34798 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 6, wtk= 0.25000, kpt= -0.2500 0.5000 0.5000 (reduced coord) 0.45924 0.71190 0.95966 1.26283 1.40449 1.94293 occupation numbers for kpt# 5 2.00000 1.29994 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 6, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord) 0.19894 0.95950 1.42240 1.42617 1.63178 1.72998 occupation numbers for kpt# 6 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ETOT 4 -1.9079648041576 3.210E-07 1.285E-04 6.081E-06 Fermi (or HOMO) energy (hartree) = 0.71505 Average Vxc (hartree)= -0.46473 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 6, wtk= 0.12500, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.45927 0.71047 0.96130 1.26408 1.40423 1.94013 occupation numbers for kpt# 1 2.00000 1.42845 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord) 0.45957 0.71222 0.96102 1.25947 1.40424 1.94443 occupation numbers for kpt# 2 2.00000 1.27538 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 6, wtk= 0.12500, kpt= -0.2500 0.0000 0.0000 (reduced coord) 0.19873 0.95762 1.42509 1.42668 1.63307 1.73322 occupation numbers for kpt# 3 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 6, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord) 0.45856 0.71140 0.96080 1.26305 1.40527 1.94388 occupation numbers for kpt# 4 2.00000 1.34927 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 6, wtk= 0.25000, kpt= -0.2500 0.5000 0.5000 (reduced coord) 0.45932 0.71197 0.95974 1.26289 1.40450 1.94287 occupation numbers for kpt# 5 2.00000 1.29881 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 6, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord) 0.19902 0.95955 1.42242 1.42624 1.63192 1.72998 occupation numbers for kpt# 6 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ETOT 5 -1.9079647929545 1.120E-08 1.470E-05 2.270E-08 Fermi (or HOMO) energy (hartree) = 0.71506 Average Vxc (hartree)= -0.46472 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 6, wtk= 0.12500, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.45928 0.71048 0.96133 1.26409 1.40423 1.94014 occupation numbers for kpt# 1 2.00000 1.42843 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord) 0.45959 0.71223 0.96102 1.25949 1.40426 1.94432 occupation numbers for kpt# 2 2.00000 1.27542 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 6, wtk= 0.12500, kpt= -0.2500 0.0000 0.0000 (reduced coord) 0.19875 0.95763 1.42510 1.42668 1.63309 1.73321 occupation numbers for kpt# 3 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 6, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord) 0.45857 0.71142 0.96081 1.26306 1.40528 1.94386 occupation numbers for kpt# 4 2.00000 1.34871 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 6, wtk= 0.25000, kpt= -0.2500 0.5000 0.5000 (reduced coord) 0.45934 0.71197 0.95976 1.26290 1.40451 1.94286 occupation numbers for kpt# 5 2.00000 1.29937 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 6, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord) 0.19904 0.95956 1.42243 1.42623 1.63193 1.72998 occupation numbers for kpt# 6 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ETOT 6 -1.9079647929522 2.268E-12 1.152E-05 7.870E-10 Fermi (or HOMO) energy (hartree) = 0.71506 Average Vxc (hartree)= -0.46472 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 6, wtk= 0.12500, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.45928 0.71048 0.96133 1.26409 1.40423 1.94014 occupation numbers for kpt# 1 2.00000 1.42843 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord) 0.45959 0.71223 0.96102 1.25949 1.40426 1.94428 occupation numbers for kpt# 2 2.00000 1.27543 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 6, wtk= 0.12500, kpt= -0.2500 0.0000 0.0000 (reduced coord) 0.19875 0.95763 1.42510 1.42668 1.63309 1.73321 occupation numbers for kpt# 3 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 6, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord) 0.45857 0.71142 0.96081 1.26306 1.40528 1.94385 occupation numbers for kpt# 4 2.00000 1.34873 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 6, wtk= 0.25000, kpt= -0.2500 0.5000 0.5000 (reduced coord) 0.45934 0.71197 0.95976 1.26290 1.40451 1.94286 occupation numbers for kpt# 5 2.00000 1.29934 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 6, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord) 0.19904 0.95956 1.42243 1.42623 1.63193 1.72997 occupation numbers for kpt# 6 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 At SCF step 6 nres2 = 7.87E-10 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.41866362E-02 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.41866362E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.41573979E-02 sigma(2 1)= 1.58341952E-04 --- !ResultsGS iteration_state: {dtset: 5, } comment : Summary of ground state results lattice_vectors: - [ -0.0028342, 2.8342231, 2.8313889, ] - [ 2.8342231, -0.0028342, 2.8313889, ] - [ 2.8313889, 2.8313889, 0.0000000, ] lattice_lengths: [ 4.00619, 4.00619, 4.00419, ] lattice_angles: [ 60.017, 60.017, 60.099, ] # degrees, (23, 13, 12) lattice_volume: 4.5488034E+01 convergence: {deltae: 2.268E-12, res2: 7.870E-10, residm: 1.152E-05, diffor: null, } etotal : -1.90796479E+00 entropy : 0.00000000E+00 fermie : 7.15061718E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.41866362E-02, 1.58341952E-04, 0.00000000E+00, ] - [ 1.58341952E-04, -1.41866362E-02, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -1.41573979E-02, ] pressure_GPa: 4.1710E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.01467 2.09808460 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = -0.132779523093306 Compensation charge over fine fft grid = -0.132781126654350 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): 0.32033 0.01426 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01426 13.31687 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.07921 0.00000 0.00000 -0.04792 0.00000 -0.00000 0.00000 0.00000 0.00000 0.07921 0.00000 0.00000 -0.04792 0.00000 0.00000 0.00000 0.00000 0.00000 0.07921 -0.00000 0.00000 -0.04792 0.00000 0.00000 -0.04792 0.00000 -0.00000 0.21570 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.04792 0.00000 0.00000 0.21569 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.04792 -0.00003 0.00000 0.21570 Augmentation waves occupancies Rhoij: 1.79220 0.01213 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01213 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.95303 0.00000 -0.01185 -0.03409 0.00000 0.00009 0.00000 0.00000 0.00000 1.94877 0.00000 0.00000 -0.03405 0.00000 0.00000 0.00000 -0.01185 0.00000 1.95303 0.00009 0.00000 -0.03409 0.00000 0.00000 -0.03409 0.00000 0.00009 0.00074 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.03405 0.00000 0.00000 0.00074 0.00000 0.00000 0.00000 0.00009 0.00000 -0.03409 -0.00000 0.00000 0.00074 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 46.515E-08; max= 11.516E-06 -0.2500 0.5000 0.0000 1 9.37350E-13 kpt; spin; max resid(k); each band: 6.15E-13 7.37E-13 3.05E-13 7.90E-15 9.37E-13 5.80E-13 -0.2500 -0.2500 0.2500 1 1.15155E-05 kpt; spin; max resid(k); each band: 6.59E-13 7.58E-13 7.52E-13 1.38E-15 5.16E-13 1.15E-05 -0.2500 0.0000 0.0000 1 7.90096E-07 kpt; spin; max resid(k); each band: 8.59E-13 6.74E-13 8.39E-13 1.50E-14 2.13E-11 7.90E-07 -0.2500 0.2500 0.2500 1 1.80986E-06 kpt; spin; max resid(k); each band: 6.02E-13 5.19E-13 4.39E-13 6.15E-13 3.20E-13 1.81E-06 -0.2500 0.5000 0.5000 1 5.05740E-07 kpt; spin; max resid(k); each band: 8.67E-13 4.80E-13 4.52E-13 5.94E-13 4.42E-13 5.06E-07 -0.2500 -0.2500 -0.2500 1 2.12352E-06 kpt; spin; max resid(k); each band: 8.69E-13 4.70E-13 2.73E-14 7.47E-13 5.47E-10 2.12E-06 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 5.668446277500 5.668446277500 5.668446277500 bohr = 2.999612578170 2.999612578170 2.999612578170 angstroms Fermi (or HOMO) energy (hartree) = 0.71506 Average Vxc (hartree)= -0.46472 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 6, wtk= 0.12500, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.45928 0.71048 0.96133 1.26409 1.40423 1.94014 occupation numbers for kpt# 1 2.00000 1.42843 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord) 0.45959 0.71223 0.96102 1.25949 1.40426 1.94428 occupation numbers for kpt# 2 2.00000 1.27543 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 6, wtk= 0.12500, kpt= -0.2500 0.0000 0.0000 (reduced coord) 0.19875 0.95763 1.42510 1.42668 1.63309 1.73321 occupation numbers for kpt# 3 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 6, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord) 0.45857 0.71142 0.96081 1.26306 1.40528 1.94385 occupation numbers for kpt# 4 2.00000 1.34873 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 6, wtk= 0.25000, kpt= -0.2500 0.5000 0.5000 (reduced coord) 0.45934 0.71197 0.95976 1.26290 1.40451 1.94286 occupation numbers for kpt# 5 2.00000 1.29934 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 6, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord) 0.19904 0.95956 1.42243 1.42623 1.63193 1.72997 occupation numbers for kpt# 6 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Total charge density [el/Bohr^3] ) Maximum= 9.1566E-02 at reduced coord. 0.7778 0.7778 0.7222 )Next maximum= 9.1566E-02 at reduced coord. 0.2222 0.2222 0.2778 ) Minimum= -3.4887E-03 at reduced coord. 0.0000 0.0000 0.0000 )Next minimum= -1.0002E-03 at reduced coord. 0.9444 0.0556 0.0000 Integrated= 3.0000E+00 --- !EnergyTerms iteration_state : {dtset: 5, } comment : Components of total free energy in Hartree kinetic : 1.59235458183562E+00 hartree : 2.12138175605769E-02 xc : -1.17007291898991E+00 Ewald energy : -3.64099053846563E+00 psp_core : 6.98605646252511E-03 local_psp : 4.15806510423354E-01 spherical_terms : 8.71498977249542E-01 internal : -1.90320351392392E+00 '-kT*entropy' : -4.76305680568136E-03 total_energy : -1.90796657072960E+00 total_energy_eV : -5.19184107481710E+01 ... --- !EnergyTermsDC iteration_state : {dtset: 5, } comment : '"Double-counting" decomposition of free energy' band_energy : 1.49968440721371E+00 Ewald energy : -3.64099053846563E+00 psp_core : 6.98605646252511E-03 xc_dc : 2.26252105946970E-01 spherical_terms : 4.86623269592901E-03 internal : -1.90320173614650E+00 '-kT*entropy' : -4.76305680568136E-03 total_energy_dc : -1.90796479295218E+00 total_energy_dc_eV : -5.19183623723873E+01 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 -0.000000000000 0.000000000000 -0.000000000000 nonlocal contribution to red. grads 1 0.000000000000 0.000000000000 0.000000000000 local psp contribution to red. grads 1 -0.000000000000 -0.000000000000 -0.000000000000 core charge xc contribution to reduced grads 1 0.000000000000 0.000000000000 0.000000000000 residual contribution to red. grads 1 -0.000000000000 -0.000000000000 -0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.41866362E-02 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.41866362E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.41573979E-02 sigma(2 1)= 1.58341952E-04 -Cartesian components of stress tensor (GPa) [Pressure= 4.1710E+02 GPa] - sigma(1 1)= -4.17385178E+02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -4.17385178E+02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -4.16524957E+02 sigma(2 1)= 4.65858029E+00 ================================================================================ == DATASET 6 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 6, } dimensions: {natom: 1, nkpt: 6, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 132, } cutoff_energies: {ecut: 15.0, pawecutdg: 20.0, } electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 5.00000000E-03, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... 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)= 0.0028342 2.8342231 2.8370574 G(1)= -0.1765918 0.1765918 0.1762389 R(2)= 2.8342231 0.0028342 2.8370574 G(2)= 0.1765918 -0.1765918 0.1762389 R(3)= 2.8370574 2.8370574 0.0000000 G(3)= 0.1762389 0.1762389 -0.1762389 Unit cell volume ucvol= 4.5579101E+01 bohr^3 Angles (23,13,12)= 5.99834794E+01 5.99834794E+01 5.99008104E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 15.000 => boxcut(ratio)= 2.28732 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= 19.619299 Hartrees makes boxcut=2 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18 ecut(hartree)= 20.000 => boxcut(ratio)= 2.23535 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= 24.983952 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t95o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 132, make ikpt,npw= 1 132 - newkpt: read input wf with ikpt,npw= 2 124, make ikpt,npw= 2 124 - newkpt: read input wf with ikpt,npw= 3 124, make ikpt,npw= 3 124 - newkpt: read input wf with ikpt,npw= 4 124, make ikpt,npw= 4 124 - newkpt: read input wf with ikpt,npw= 5 132, make ikpt,npw= 5 132 - newkpt: read input wf with ikpt,npw= 6 124, make ikpt,npw= 6 124 _setup2: Arith. and geom. avg. npw (full set) are 126.000 125.953 ================================================================================ --- !BeginCycle iteration_state: {dtset: 6, } solver: {iscf: 17, nstep: 200, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-08, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -1.9032796019615 -1.903E+00 3.555E-01 1.135E-01 Fermi (or HOMO) energy (hartree) = 0.71929 Average Vxc (hartree)= -0.46580 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 6, wtk= 0.12500, kpt= 0.0000 -0.2500 0.0000 (reduced coord) 0.19663 0.95651 1.42044 1.42068 1.62713 1.72858 occupation numbers for kpt# 1 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.12500, kpt= 0.2500 0.5000 0.0000 (reduced coord) 0.45646 0.71001 0.95510 1.25829 1.40348 1.94045 occupation numbers for kpt# 2 2.00000 1.72993 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 6, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord) 0.45729 0.71090 0.95921 1.25910 1.40133 1.97466 occupation numbers for kpt# 3 2.00000 1.68538 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 6, wtk= 0.25000, kpt= 0.0000 -0.2500 0.5000 (reduced coord) 0.45712 0.72182 0.96476 1.26723 1.40157 1.95092 occupation numbers for kpt# 4 2.00000 0.75248 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 6, wtk= 0.12500, kpt= 0.0000 0.0000 0.2500 (reduced coord) 0.19636 0.95663 1.42200 1.42533 1.69173 1.73407 occupation numbers for kpt# 5 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 6, wtk= 0.12500, kpt= 0.5000 0.5000 0.2500 (reduced coord) 0.45643 0.71512 0.96169 1.26243 1.40564 1.96074 occupation numbers for kpt# 6 2.00000 1.39434 0.00000 0.00000 0.00000 0.00000 ETOT 2 -1.9092578419486 -5.978E-03 1.960E-03 8.572E-03 Fermi (or HOMO) energy (hartree) = 0.71362 Average Vxc (hartree)= -0.46456 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 6, wtk= 0.12500, kpt= 0.0000 -0.2500 0.0000 (reduced coord) 0.19797 0.95796 1.42153 1.42304 1.62945 1.72795 occupation numbers for kpt# 1 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.12500, kpt= 0.2500 0.5000 0.0000 (reduced coord) 0.45758 0.71124 0.95847 1.25907 1.40223 1.94229 occupation numbers for kpt# 2 2.00000 1.23429 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 6, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord) 0.45830 0.71048 0.95862 1.25989 1.40166 1.93905 occupation numbers for kpt# 3 2.00000 1.30497 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 6, wtk= 0.25000, kpt= 0.0000 -0.2500 0.5000 (reduced coord) 0.45766 0.70959 0.95976 1.25995 1.40250 1.94046 occupation numbers for kpt# 4 2.00000 1.38275 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 6, wtk= 0.12500, kpt= 0.0000 0.0000 0.2500 (reduced coord) 0.19769 0.95596 1.42149 1.42579 1.63133 1.73194 occupation numbers for kpt# 5 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 6, wtk= 0.12500, kpt= 0.5000 0.5000 0.2500 (reduced coord) 0.45737 0.70950 0.95806 1.26373 1.40308 1.93929 occupation numbers for kpt# 6 2.00000 1.39027 0.00000 0.00000 0.00000 0.00000 ETOT 3 -1.9092525943080 5.248E-06 1.266E-04 1.540E-03 Fermi (or HOMO) energy (hartree) = 0.71362 Average Vxc (hartree)= -0.46450 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 6, wtk= 0.12500, kpt= 0.0000 -0.2500 0.0000 (reduced coord) 0.19800 0.95792 1.42146 1.42298 1.62953 1.72823 occupation numbers for kpt# 1 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.12500, kpt= 0.2500 0.5000 0.0000 (reduced coord) 0.45765 0.71124 0.95832 1.25896 1.40247 1.94234 occupation numbers for kpt# 2 2.00000 1.23345 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 6, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord) 0.45837 0.71036 0.95871 1.25988 1.40161 1.93881 occupation numbers for kpt# 3 2.00000 1.31447 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 6, wtk= 0.25000, kpt= 0.0000 -0.2500 0.5000 (reduced coord) 0.45764 0.70969 0.95980 1.26001 1.40240 1.93984 occupation numbers for kpt# 4 2.00000 1.37346 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 6, wtk= 0.12500, kpt= 0.0000 0.0000 0.2500 (reduced coord) 0.19771 0.95597 1.42171 1.42570 1.63068 1.73173 occupation numbers for kpt# 5 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 6, wtk= 0.12500, kpt= 0.5000 0.5000 0.2500 (reduced coord) 0.45738 0.70949 0.95837 1.26357 1.40277 1.93840 occupation numbers for kpt# 6 2.00000 1.39069 0.00000 0.00000 0.00000 0.00000 ETOT 4 -1.9092521723042 4.220E-07 4.443E-05 6.142E-06 Fermi (or HOMO) energy (hartree) = 0.71364 Average Vxc (hartree)= -0.46445 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 6, wtk= 0.12500, kpt= 0.0000 -0.2500 0.0000 (reduced coord) 0.19805 0.95792 1.42141 1.42297 1.62962 1.72844 occupation numbers for kpt# 1 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.12500, kpt= 0.2500 0.5000 0.0000 (reduced coord) 0.45773 0.71127 0.95826 1.25888 1.40263 1.94241 occupation numbers for kpt# 2 2.00000 1.23293 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 6, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord) 0.45844 0.71032 0.95880 1.25991 1.40158 1.93867 occupation numbers for kpt# 3 2.00000 1.32028 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 6, wtk= 0.25000, kpt= 0.0000 -0.2500 0.5000 (reduced coord) 0.45766 0.70978 0.95984 1.26007 1.40235 1.93963 occupation numbers for kpt# 4 2.00000 1.36780 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 6, wtk= 0.12500, kpt= 0.0000 0.0000 0.2500 (reduced coord) 0.19776 0.95599 1.42186 1.42565 1.63079 1.73155 occupation numbers for kpt# 5 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 6, wtk= 0.12500, kpt= 0.5000 0.5000 0.2500 (reduced coord) 0.45742 0.70951 0.95859 1.26347 1.40259 1.93834 occupation numbers for kpt# 6 2.00000 1.39090 0.00000 0.00000 0.00000 0.00000 ETOT 5 -1.9092521527994 1.950E-08 1.736E-05 3.620E-08 Fermi (or HOMO) energy (hartree) = 0.71365 Average Vxc (hartree)= -0.46444 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 6, wtk= 0.12500, kpt= 0.0000 -0.2500 0.0000 (reduced coord) 0.19806 0.95793 1.42141 1.42298 1.62964 1.72842 occupation numbers for kpt# 1 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.12500, kpt= 0.2500 0.5000 0.0000 (reduced coord) 0.45774 0.71127 0.95828 1.25889 1.40261 1.94242 occupation numbers for kpt# 2 2.00000 1.23300 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 6, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord) 0.45845 0.71034 0.95880 1.25991 1.40159 1.93868 occupation numbers for kpt# 3 2.00000 1.31948 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 6, wtk= 0.25000, kpt= 0.0000 -0.2500 0.5000 (reduced coord) 0.45768 0.70978 0.95985 1.26007 1.40236 1.93962 occupation numbers for kpt# 4 2.00000 1.36860 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 6, wtk= 0.12500, kpt= 0.0000 0.0000 0.2500 (reduced coord) 0.19777 0.95600 1.42185 1.42566 1.63077 1.73150 occupation numbers for kpt# 5 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 6, wtk= 0.12500, kpt= 0.5000 0.5000 0.2500 (reduced coord) 0.45743 0.70952 0.95858 1.26349 1.40261 1.93830 occupation numbers for kpt# 6 2.00000 1.39083 0.00000 0.00000 0.00000 0.00000 ETOT 6 -1.9092521528213 -2.194E-11 4.296E-06 7.078E-10 Fermi (or HOMO) energy (hartree) = 0.71365 Average Vxc (hartree)= -0.46444 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 6, wtk= 0.12500, kpt= 0.0000 -0.2500 0.0000 (reduced coord) 0.19806 0.95793 1.42141 1.42298 1.62964 1.72842 occupation numbers for kpt# 1 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.12500, kpt= 0.2500 0.5000 0.0000 (reduced coord) 0.45774 0.71127 0.95828 1.25889 1.40262 1.94242 occupation numbers for kpt# 2 2.00000 1.23300 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 6, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord) 0.45845 0.71034 0.95880 1.25992 1.40159 1.93868 occupation numbers for kpt# 3 2.00000 1.31950 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 6, wtk= 0.25000, kpt= 0.0000 -0.2500 0.5000 (reduced coord) 0.45768 0.70978 0.95985 1.26007 1.40236 1.93961 occupation numbers for kpt# 4 2.00000 1.36858 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 6, wtk= 0.12500, kpt= 0.0000 0.0000 0.2500 (reduced coord) 0.19777 0.95600 1.42185 1.42566 1.63077 1.73142 occupation numbers for kpt# 5 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 6, wtk= 0.12500, kpt= 0.5000 0.5000 0.2500 (reduced coord) 0.45743 0.70952 0.95858 1.26349 1.40261 1.93828 occupation numbers for kpt# 6 2.00000 1.39083 0.00000 0.00000 0.00000 0.00000 At SCF step 6 nres2 = 7.08E-10 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.40778545E-02 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.40778545E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.41153756E-02 sigma(2 1)= -1.63739809E-04 --- !ResultsGS iteration_state: {dtset: 6, } comment : Summary of ground state results lattice_vectors: - [ 0.0028342, 2.8342231, 2.8370574, ] - [ 2.8342231, 0.0028342, 2.8370574, ] - [ 2.8370574, 2.8370574, 0.0000000, ] lattice_lengths: [ 4.01020, 4.01020, 4.01220, ] lattice_angles: [ 59.983, 59.983, 59.901, ] # degrees, (23, 13, 12) lattice_volume: 4.5579101E+01 convergence: {deltae: -2.194E-11, res2: 7.078E-10, residm: 4.296E-06, diffor: null, } etotal : -1.90925215E+00 entropy : 0.00000000E+00 fermie : 7.13647612E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.40778545E-02, -1.63739809E-04, 0.00000000E+00, ] - [ -1.63739809E-04, -1.40778545E-02, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -1.41153756E-02, ] pressure_GPa: 4.1455E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.01467 2.08565761 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = -0.132584945783444 Compensation charge over fine fft grid = -0.132587728797754 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): 0.32037 0.01424 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01424 13.31592 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.07920 0.00000 -0.00000 -0.04784 0.00000 0.00000 0.00000 0.00000 0.00000 0.07920 0.00000 0.00000 -0.04784 0.00000 0.00000 0.00000 -0.00000 0.00000 0.07920 0.00000 0.00000 -0.04784 0.00000 0.00000 -0.04784 0.00000 0.00000 0.21543 0.00000 0.00003 0.00000 0.00000 0.00000 -0.04784 0.00000 0.00000 0.21544 0.00000 0.00000 0.00000 0.00000 0.00000 -0.04784 0.00003 0.00000 0.21543 Augmentation waves occupancies Rhoij: 1.78982 0.01210 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01210 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.94534 0.00000 0.01246 -0.03399 0.00000 -0.00010 0.00000 0.00000 0.00000 1.95057 0.00000 0.00000 -0.03403 0.00000 0.00000 0.00000 0.01246 0.00000 1.94534 -0.00010 0.00000 -0.03399 0.00000 0.00000 -0.03399 0.00000 -0.00010 0.00074 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03403 0.00000 0.00000 0.00074 0.00000 0.00000 0.00000 -0.00010 0.00000 -0.03399 0.00000 0.00000 0.00074 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 27.395E-08; max= 42.960E-07 0.0000 -0.2500 0.0000 1 1.18791E-07 kpt; spin; max resid(k); each band: 1.20E-12 4.95E-13 1.66E-13 5.48E-13 3.57E-11 1.19E-07 0.2500 0.5000 0.0000 1 2.75469E-12 kpt; spin; max resid(k); each band: 1.09E-12 9.99E-13 1.61E-12 2.32E-14 2.46E-13 2.75E-12 0.0000 0.5000 0.2500 1 1.00387E-07 kpt; spin; max resid(k); each band: 1.19E-12 6.61E-13 1.15E-12 3.39E-13 3.86E-13 1.00E-07 0.0000 -0.2500 0.5000 1 2.02861E-06 kpt; spin; max resid(k); each band: 1.37E-12 5.01E-13 1.24E-12 3.85E-13 3.57E-13 2.03E-06 0.0000 0.0000 0.2500 1 4.29600E-06 kpt; spin; max resid(k); each band: 9.88E-13 2.75E-13 7.40E-13 2.14E-13 2.60E-07 4.30E-06 0.5000 0.5000 0.2500 1 3.05878E-06 kpt; spin; max resid(k); each band: 1.25E-12 7.49E-13 7.91E-13 3.53E-15 6.32E-13 3.06E-06 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 5.668446277500 5.668446277500 5.668446277500 bohr = 2.999612578170 2.999612578170 2.999612578170 angstroms Fermi (or HOMO) energy (hartree) = 0.71365 Average Vxc (hartree)= -0.46444 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 6, wtk= 0.12500, kpt= 0.0000 -0.2500 0.0000 (reduced coord) 0.19806 0.95793 1.42141 1.42298 1.62964 1.72842 occupation numbers for kpt# 1 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 6, wtk= 0.12500, kpt= 0.2500 0.5000 0.0000 (reduced coord) 0.45774 0.71127 0.95828 1.25889 1.40262 1.94242 occupation numbers for kpt# 2 2.00000 1.23300 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 6, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord) 0.45845 0.71034 0.95880 1.25992 1.40159 1.93868 occupation numbers for kpt# 3 2.00000 1.31950 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 6, wtk= 0.25000, kpt= 0.0000 -0.2500 0.5000 (reduced coord) 0.45768 0.70978 0.95985 1.26007 1.40236 1.93961 occupation numbers for kpt# 4 2.00000 1.36858 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 6, wtk= 0.12500, kpt= 0.0000 0.0000 0.2500 (reduced coord) 0.19777 0.95600 1.42185 1.42566 1.63077 1.73142 occupation numbers for kpt# 5 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 6, wtk= 0.12500, kpt= 0.5000 0.5000 0.2500 (reduced coord) 0.45743 0.70952 0.95858 1.26349 1.40261 1.93828 occupation numbers for kpt# 6 2.00000 1.39083 0.00000 0.00000 0.00000 0.00000 Total charge density [el/Bohr^3] ) Maximum= 9.1339E-02 at reduced coord. 0.7222 0.7222 0.7778 )Next maximum= 9.1339E-02 at reduced coord. 0.2778 0.2778 0.2222 ) Minimum= -3.4766E-03 at reduced coord. 0.0000 0.0000 0.0000 )Next minimum= -9.9332E-04 at reduced coord. 0.0000 0.0000 0.0556 Integrated= 3.0000E+00 --- !EnergyTerms iteration_state : {dtset: 6, } comment : Components of total free energy in Hartree kinetic : 1.58995413968872E+00 hartree : 2.11556421942994E-02 xc : -1.16932569901682E+00 Ewald energy : -3.63856401080553E+00 psp_core : 6.97209830775483E-03 local_psp : 4.15423116721841E-01 spherical_terms : 8.69896885975891E-01 internal : -1.90448782693384E+00 '-kT*entropy' : -4.76254526644261E-03 total_energy : -1.90925037220029E+00 total_energy_eV : -5.19533447627899E+01 ... --- !EnergyTermsDC iteration_state : {dtset: 6, } comment : '"Double-counting" decomposition of free energy' band_energy : 1.49596079642347E+00 Ewald energy : -3.63856401080553E+00 psp_core : 6.97209830775483E-03 xc_dc : 2.26135925757231E-01 spherical_terms : 5.00558276222662E-03 internal : -1.90448960755485E+00 '-kT*entropy' : -4.76254526644261E-03 total_energy_dc : -1.90925215282129E+00 total_energy_dc_eV : -5.19533932159516E+01 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 -0.000000000000 -0.000000000000 -0.000000000000 nonlocal contribution to red. grads 1 0.000000000000 0.000000000000 0.000000000000 local psp contribution to red. grads 1 -0.000000000000 -0.000000000000 -0.000000000000 core charge xc contribution to reduced grads 1 0.000000000000 0.000000000000 0.000000000000 residual contribution to red. grads 1 -0.000000000000 -0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.40778545E-02 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.40778545E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.41153756E-02 sigma(2 1)= -1.63739809E-04 -Cartesian components of stress tensor (GPa) [Pressure= 4.1455E+02 GPa] - sigma(1 1)= -4.14184709E+02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -4.14184709E+02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -4.15288617E+02 sigma(2 1)= -4.81739069E+00 ================================================================================ == DATASET 12 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 12, } dimensions: {natom: 1, nkpt: 32, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 132, } cutoff_energies: {ecut: 15.0, pawecutdg: 20.0, } electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 5.00000000E-03, } meta: {optdriver: 1, rfphon: 1, rfstrs: 3, } ... 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 2.8342231 2.8342231 G(1)= -0.1764152 0.1764152 0.1764152 R(2)= 2.8342231 0.0000000 2.8342231 G(2)= 0.1764152 -0.1764152 0.1764152 R(3)= 2.8342231 2.8342231 0.0000000 G(3)= 0.1764152 0.1764152 -0.1764152 Unit cell volume ucvol= 4.5533613E+01 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= 16 16 16 ecut(hartree)= 15.000 => boxcut(ratio)= 2.28960 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= 19.658558 Hartrees makes boxcut=2 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18 ecut(hartree)= 20.000 => boxcut(ratio)= 2.23759 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= 25.033944 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- symkchk : k-point set has full space-group symmetry. ==> 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= 4 3) idir= 2 ipert= 4 4) idir= 3 ipert= 4 5) idir= 1 ipert= 5 6) idir= 2 ipert= 5 7) idir= 3 ipert= 5 ================================================================================ 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. -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : displacement of atom 1 along direction 1 Found 4 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 10 . -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 3.000000E+00 and 3.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 12, } solver: {iscf: 7, nstep: 200, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-08, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 1.68157056528906E-02 -6.366E+00 5.935E-02 3.878E+01 ETOT 2 -3.24644620229603E-04 -1.714E-02 1.216E-04 5.270E+00 ETOT 3 -3.01596875078355E-03 -2.691E-03 1.997E-05 1.514E-03 ETOT 4 -3.01669342735475E-03 -7.247E-07 2.171E-08 5.259E-06 ETOT 5 -3.01669998890783E-03 -6.562E-09 1.956E-10 1.758E-07 ETOT 6 -3.01670007053143E-03 -8.162E-11 3.142E-13 1.757E-09 At SCF step 6 vres2 = 1.76E-09 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 12.460E-14; max= 31.419E-14 -0.2500 0.5000 0.0000 1 2.20043E-13 kpt; spin; max resid(k); each band: 1.52E-13 1.28E-13 2.20E-13 2.16E-14-1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 2.86559E-13 kpt; spin; max resid(k); each band: 1.44E-13 1.29E-13 1.44E-13 2.87E-13-1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 3.05165E-13 kpt; spin; max resid(k); each band: 2.48E-13 3.05E-13 5.63E-14 4.52E-14-1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 2.86559E-13 kpt; spin; max resid(k); each band: 1.44E-13 1.29E-13 1.44E-13 2.87E-13-1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 1.20201E-13 kpt; spin; max resid(k); each band: 1.20E-13 6.58E-14 1.21E-14 8.43E-14-1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 2.20043E-13 kpt; spin; max resid(k); each band: 1.52E-13 1.28E-13 2.20E-13 2.16E-14-1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 1.28537E-13 kpt; spin; max resid(k); each band: 7.42E-15 1.03E-13 1.29E-13 8.42E-14-1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 3.05165E-13 kpt; spin; max resid(k); each band: 2.48E-13 3.05E-13 5.69E-14 4.52E-14-1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 3.14185E-13 kpt; spin; max resid(k); each band: 5.27E-15 4.58E-15 1.17E-14 3.14E-13-1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 1.20201E-13 kpt; spin; max resid(k); each band: 1.20E-13 6.58E-14 1.21E-14 8.41E-14-1.00E-01-1.00E-01 Fourteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 4.69589555E+00 eigvalue= -8.51598235E-01 local= -1.13640473E+00 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = 1.37396097E+01 Hartree= 9.59167560E-01 xc= -7.52532306E-01 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 3.06078538E+00 enl0= 8.27504111E-01 enl1= -2.69282812E+01 10: eventually, PAW "on-site" Hxc contribution: epaw1= 1.21872197E-11 1-10 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -6.38585413E+00 11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= -9.24120486E+00 fr.nonlo= 1.58248954E+01 Ewald= 0.00000000E+00 14,15 Frozen wf xc core corrections (1) and (2) frxc 1 = -6.11054571E-02 frxc 2 = -1.39747705E-01 16 Contribution from 1st-order change of wavefunctions overlap eovl1 = 2.08483722E-01 Resulting in : 2DEtotal= -0.3016700071E-02 Ha. Also 2DEtotal= -0.820885836097E-01 eV (2DErelax= -6.3858541274E+00 Ha. 2DEnonrelax= 6.3828374273E+00 Ha) ( non-var. 2DEtotal : -3.0145788668E-03 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Found 16 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 3 . -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 3.000000E+00 and 3.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 12, } solver: {iscf: 7, nstep: 200, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-08, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 0.30902022834026 -2.480E+00 2.757E-02 3.201E+00 ETOT 2 0.30559894771281 -3.421E-03 3.862E-05 5.001E-01 ETOT 3 0.30524771369707 -3.512E-04 1.290E-06 2.235E-03 ETOT 4 0.30524010481757 -7.609E-06 4.657E-08 8.588E-05 ETOT 5 0.30523995054564 -1.543E-07 1.058E-09 8.337E-07 ETOT 6 0.30523994648946 -4.056E-09 1.754E-11 2.634E-09 At SCF step 6 vres2 = 2.63E-09 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 73.253E-13; max= 17.543E-12 -0.2500 0.5000 0.0000 1 7.54445E-12 kpt; spin; max resid(k); each band: 5.93E-12 7.54E-12 5.58E-12 2.75E-12-1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 1.75426E-11 kpt; spin; max resid(k); each band: 2.37E-12 1.75E-11 1.57E-11 3.37E-12-1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 1.04923E-11 kpt; spin; max resid(k); each band: 4.20E-12 8.34E-12 4.09E-12 1.05E-11-1.00E-01-1.00E-01 Eighteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 3.59337663E-01 eigvalue= -6.20939934E-02 local= -5.37635513E-02 4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = 1.15987891E+00 Hartree= 2.25866814E-01 xc= -1.02697514E-01 kin1= -6.11637858E+00 8,9,10: eventually, occupation + non-local contributions edocc= 2.50910312E+00 enl0= 3.05835980E-02 enl1= -5.05057133E-01 11: eventually, PAW "on-site" Hxc contribution: epaw1= 7.17742802E-02 1-11 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -2.48344639E+00 12,13,14 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.hart= -2.06804801E-04 fr.kin= 2.15235446E+00 fr.loc= -3.19510783E-01 15,16,17 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.nonl= 1.36489954E+00 fr.xc= -1.23398133E-01 Ewald= -2.92431004E-01 18 Non-relaxation contributions : pseudopotential core energy pspcore= 6.97906343E-03 19 Contribution from 1st-order change of wavefunctions overlap eovl1 = 1.98946372E-01 Resulting in : 2DEtotal= 0.3052399465E+00 Ha. Also 2DEtotal= 0.830600135333E+01 eV (2DErelax= -2.4834463900E+00 Ha. 2DEnonrelax= 2.7886863365E+00 Ha) ( non-var. 2DEtotal : 3.0523988164E-01 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Found 16 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 3 . -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 3.000000E+00 and 3.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 12, } solver: {iscf: 7, nstep: 200, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-08, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 0.30902709653132 -2.480E+00 1.114E-02 3.200E+00 ETOT 2 0.30559902225161 -3.428E-03 2.596E-05 5.004E-01 ETOT 3 0.30524774280227 -3.513E-04 1.324E-06 2.226E-03 ETOT 4 0.30524010201754 -7.641E-06 4.685E-08 8.548E-05 ETOT 5 0.30523995053061 -1.515E-07 1.021E-09 8.299E-07 ETOT 6 0.30523994652047 -4.010E-09 1.730E-11 2.602E-09 At SCF step 6 vres2 = 2.60E-09 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 72.401E-13; max= 17.297E-12 -0.2500 0.5000 0.0000 1 7.43515E-12 kpt; spin; max resid(k); each band: 5.83E-12 7.44E-12 5.49E-12 2.71E-12-1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 1.72974E-11 kpt; spin; max resid(k); each band: 2.35E-12 1.73E-11 1.72E-11 1.81E-12-1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 1.03406E-11 kpt; spin; max resid(k); each band: 4.13E-12 8.22E-12 4.03E-12 1.03E-11-1.00E-01-1.00E-01 Eighteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 3.60097851E-01 eigvalue= -6.21736752E-02 local= -5.37426555E-02 4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = 1.15987897E+00 Hartree= 2.25866822E-01 xc= -1.02697518E-01 kin1= -6.11637866E+00 8,9,10: eventually, occupation + non-local contributions edocc= 2.50848763E+00 enl0= 3.04976711E-02 enl1= -5.05057118E-01 11: eventually, PAW "on-site" Hxc contribution: epaw1= 7.17742898E-02 1-11 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -2.48344639E+00 12,13,14 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.hart= -2.06804801E-04 fr.kin= 2.15235446E+00 fr.loc= -3.19510783E-01 15,16,17 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.nonl= 1.36489954E+00 fr.xc= -1.23398133E-01 Ewald= -2.92431004E-01 18 Non-relaxation contributions : pseudopotential core energy pspcore= 6.97906343E-03 19 Contribution from 1st-order change of wavefunctions overlap eovl1 = 1.98946377E-01 Resulting in : 2DEtotal= 0.3052399465E+00 Ha. Also 2DEtotal= 0.830600135417E+01 eV (2DErelax= -2.4834463900E+00 Ha. 2DEnonrelax= 2.7886863365E+00 Ha) ( non-var. 2DEtotal : 3.0523988778E-01 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Found 16 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 3 . -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 3.000000E+00 and 3.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 12, } solver: {iscf: 7, nstep: 200, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-08, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 0.30900282043045 -2.480E+00 1.989E-02 3.206E+00 ETOT 2 0.30559878127209 -3.404E-03 6.136E-05 4.991E-01 ETOT 3 0.30524761310779 -3.512E-04 1.248E-06 2.267E-03 ETOT 4 0.30524011511880 -7.498E-06 4.557E-08 8.748E-05 ETOT 5 0.30523995076799 -1.644E-07 8.994E-10 8.453E-07 ETOT 6 0.30523994657496 -4.193E-09 1.825E-11 2.608E-09 At SCF step 6 vres2 = 2.61E-09 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 83.575E-13; max= 18.253E-12 -0.2500 0.5000 0.0000 1 1.09321E-11 kpt; spin; max resid(k); each band: 4.39E-12 8.70E-12 4.25E-12 1.09E-11-1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 1.82533E-11 kpt; spin; max resid(k); each band: 2.43E-12 1.83E-11 1.68E-11 1.18E-11-1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 7.86030E-12 kpt; spin; max resid(k); each band: 6.19E-12 7.86E-12 5.81E-12 2.86E-12-1.00E-01-1.00E-01 Eighteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 3.57807917E-01 eigvalue= -6.19336498E-02 local= -5.38056069E-02 4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = 1.15987876E+00 Hartree= 2.25866800E-01 xc= -1.02697505E-01 kin1= -6.11637839E+00 8,9,10: eventually, occupation + non-local contributions edocc= 2.51034170E+00 enl0= 3.07565180E-02 enl1= -5.05057190E-01 11: eventually, PAW "on-site" Hxc contribution: epaw1= 7.17742556E-02 1-11 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -2.48344639E+00 12,13,14 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.hart= -2.06804801E-04 fr.kin= 2.15235446E+00 fr.loc= -3.19510783E-01 15,16,17 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.nonl= 1.36489954E+00 fr.xc= -1.23398133E-01 Ewald= -2.92431004E-01 18 Non-relaxation contributions : pseudopotential core energy pspcore= 6.97906343E-03 19 Contribution from 1st-order change of wavefunctions overlap eovl1 = 1.98946360E-01 Resulting in : 2DEtotal= 0.3052399466E+00 Ha. Also 2DEtotal= 0.830600135566E+01 eV (2DErelax= -2.4834463899E+00 Ha. 2DEnonrelax= 2.7886863365E+00 Ha) ( non-var. 2DEtotal : 3.0523985947E-01 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Found 8 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 6 . -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 3.000000E+00 and 3.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 12, } solver: {iscf: 7, nstep: 200, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-08, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -3.6418096566197 -5.617E+00 5.639E-03 3.429E+01 ETOT 2 -3.6764469189798 -3.464E-02 4.373E-05 2.626E+00 ETOT 3 -3.6793061270547 -2.859E-03 5.974E-06 1.046E-04 ETOT 4 -3.6793062193836 -9.233E-08 4.640E-09 1.728E-07 ETOT 5 -3.6793062196740 -2.904E-10 2.706E-11 1.092E-08 ETOT 6 -3.6793062196978 -2.384E-11 9.825E-14 1.288E-10 At SCF step 6 vres2 = 1.29E-10 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 36.840E-15; max= 98.252E-15 -0.2500 0.5000 0.0000 1 6.86506E-14 kpt; spin; max resid(k); each band: 2.61E-14 3.48E-14 3.55E-14 6.87E-14-1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 6.86506E-14 kpt; spin; max resid(k); each band: 2.61E-14 3.48E-14 3.55E-14 6.87E-14-1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 9.82525E-14 kpt; spin; max resid(k); each band: 2.53E-15 4.67E-14 9.83E-14 1.62E-14-1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 8.33411E-14 kpt; spin; max resid(k); each band: 1.31E-14 7.03E-15 9.87E-15 8.33E-14-1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 9.82524E-14 kpt; spin; max resid(k); each band: 2.53E-15 4.67E-14 9.83E-14 1.62E-14-1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 8.33408E-14 kpt; spin; max resid(k); each band: 1.31E-14 7.03E-15 9.87E-15 8.33E-14-1.00E-01-1.00E-01 Eighteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 2.39173720E-01 eigvalue= -4.27532667E-02 local= -3.67325660E-02 4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -1.76396850E+00 Hartree= 1.54540424E-01 xc= -1.51927008E-01 kin1= -1.38247422E+01 8,9,10: eventually, occupation + non-local contributions edocc= 5.33531343E+00 enl0= 2.38227738E-02 enl1= 4.40121974E+00 11: eventually, PAW "on-site" Hxc contribution: epaw1= 1.15110735E-02 1-11 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -5.65454239E+00 12,13,14 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.hart= -3.42736766E-03 fr.kin= 1.07212339E+00 fr.loc= -9.96621683E-02 15,16,17 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.nonl= 2.58803981E-01 fr.xc= -5.44663478E-03 Ewald= 7.52844971E-01 18 Non-relaxation contributions : pseudopotential core energy pspcore= 0.00000000E+00 19 Contribution from 1st-order change of wavefunctions overlap eovl1 = -8.32961983E-03 Resulting in : 2DEtotal= -0.3679306220E+01 Ha. Also 2DEtotal= -0.100119013883E+03 eV (2DErelax= -5.6545423898E+00 Ha. 2DEnonrelax= 1.9752361701E+00 Ha) ( non-var. 2DEtotal : -3.6793068532E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Found 8 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 6 . -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 3.000000E+00 and 3.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 12, } solver: {iscf: 7, nstep: 200, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-08, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -3.6418106561750 -5.617E+00 4.788E-03 3.429E+01 ETOT 2 -3.6764468603725 -3.464E-02 2.847E-05 2.626E+00 ETOT 3 -3.6793061268800 -2.859E-03 7.868E-06 1.046E-04 ETOT 4 -3.6793062193854 -9.251E-08 2.279E-09 1.766E-07 ETOT 5 -3.6793062196765 -2.911E-10 2.678E-11 1.115E-08 ETOT 6 -3.6793062197000 -2.351E-11 8.241E-14 1.393E-10 At SCF step 6 vres2 = 1.39E-10 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.681E-15; max= 82.410E-15 -0.2500 0.5000 0.0000 1 6.81360E-14 kpt; spin; max resid(k); each band: 2.59E-14 3.46E-14 3.54E-14 6.81E-14-1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 6.81358E-14 kpt; spin; max resid(k); each band: 2.59E-14 3.46E-14 3.54E-14 6.81E-14-1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 4.90821E-14 kpt; spin; max resid(k); each band: 1.39E-15 4.91E-14 8.42E-15 4.36E-14-1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 4.90830E-14 kpt; spin; max resid(k); each band: 1.38E-15 4.91E-14 8.42E-15 4.36E-14-1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 8.24098E-14 kpt; spin; max resid(k); each band: 1.30E-14 8.48E-15 9.83E-15 8.24E-14-1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 8.24011E-14 kpt; spin; max resid(k); each band: 1.30E-14 8.47E-15 9.82E-15 8.24E-14-1.00E-01-1.00E-01 Eighteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 2.39123439E-01 eigvalue= -4.27479058E-02 local= -3.67129368E-02 4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -1.76396849E+00 Hartree= 1.54540422E-01 xc= -1.51927006E-01 kin1= -1.38247422E+01 8,9,10: eventually, occupation + non-local contributions edocc= 5.33535485E+00 enl0= 2.38066581E-02 enl1= 4.40121973E+00 11: eventually, PAW "on-site" Hxc contribution: epaw1= 1.15110736E-02 1-11 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -5.65454239E+00 12,13,14 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.hart= -3.42736766E-03 fr.kin= 1.07212339E+00 fr.loc= -9.96621683E-02 15,16,17 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.nonl= 2.58803981E-01 fr.xc= -5.44663478E-03 Ewald= 7.52844971E-01 18 Non-relaxation contributions : pseudopotential core energy pspcore= 0.00000000E+00 19 Contribution from 1st-order change of wavefunctions overlap eovl1 = -8.32961980E-03 Resulting in : 2DEtotal= -0.3679306220E+01 Ha. Also 2DEtotal= -0.100119013883E+03 eV (2DErelax= -5.6545423898E+00 Ha. 2DEnonrelax= 1.9752361701E+00 Ha) ( non-var. 2DEtotal : -3.6793068546E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Found 8 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 6 . -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 3.000000E+00 and 3.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 12, } solver: {iscf: 7, nstep: 200, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-08, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -3.6418070184462 -5.617E+00 5.479E-03 3.429E+01 ETOT 2 -3.6764461528509 -3.464E-02 2.771E-05 2.626E+00 ETOT 3 -3.6793061275337 -2.860E-03 3.195E-06 1.051E-04 ETOT 4 -3.6793062193774 -9.184E-08 3.392E-09 1.665E-07 ETOT 5 -3.6793062196825 -3.051E-10 2.186E-11 1.156E-08 ETOT 6 -3.6793062197122 -2.970E-11 1.001E-13 1.418E-10 At SCF step 6 vres2 = 1.42E-10 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 39.737E-15; max= 10.006E-14 -0.2500 0.5000 0.0000 1 1.00056E-13 kpt; spin; max resid(k); each band: 1.17E-14 1.01E-15 1.31E-14 1.00E-13-1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 1.00057E-13 kpt; spin; max resid(k); each band: 1.17E-14 1.01E-15 1.31E-14 1.00E-13-1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 6.08171E-14 kpt; spin; max resid(k); each band: 1.98E-14 2.63E-14 5.21E-14 6.08E-14-1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 8.11511E-14 kpt; spin; max resid(k); each band: 2.89E-14 4.07E-14 4.11E-14 8.12E-14-1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 8.11511E-14 kpt; spin; max resid(k); each band: 2.89E-14 4.07E-14 4.11E-14 8.12E-14-1.00E-01-1.00E-01 -0.2500 -0.2500 -0.2500 1 6.08167E-14 kpt; spin; max resid(k); each band: 1.98E-14 2.63E-14 5.21E-14 6.08E-14-1.00E-01-1.00E-01 Eighteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 2.39274904E-01 eigvalue= -4.27640552E-02 local= -3.67720671E-02 4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -1.76396854E+00 Hartree= 1.54540434E-01 xc= -1.51927015E-01 kin1= -1.38247422E+01 8,9,10: eventually, occupation + non-local contributions edocc= 5.33523012E+00 enl0= 2.38552044E-02 enl1= 4.40121977E+00 11: eventually, PAW "on-site" Hxc contribution: epaw1= 1.15110733E-02 1-11 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -5.65454239E+00 12,13,14 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.hart= -3.42736766E-03 fr.kin= 1.07212339E+00 fr.loc= -9.96621683E-02 15,16,17 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.nonl= 2.58803981E-01 fr.xc= -5.44663478E-03 Ewald= 7.52844971E-01 18 Non-relaxation contributions : pseudopotential core energy pspcore= 0.00000000E+00 19 Contribution from 1st-order change of wavefunctions overlap eovl1 = -8.32961967E-03 Resulting in : 2DEtotal= -0.3679306220E+01 Ha. Also 2DEtotal= -0.100119013883E+03 eV (2DErelax= -5.6545423898E+00 Ha. 2DEnonrelax= 1.9752361701E+00 Ha) ( non-var. 2DEtotal : -3.6793068606E+00 Ha) ================================================================================ ---- first-order wavefunction calculations are completed ---- ==> Compute Derivative Database <== Ewald part of the dynamical matrix j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 1 0.0000000000 -0.0000000000 1 1 2 1 0.0000000000 -0.0000000000 1 1 3 1 0.0000000000 -0.0000000000 2 1 1 1 0.0000000000 -0.0000000000 2 1 2 1 0.0000000000 -0.0000000000 2 1 3 1 0.0000000000 -0.0000000000 3 1 1 1 0.0000000000 -0.0000000000 3 1 2 1 0.0000000000 -0.0000000000 3 1 3 1 0.0000000000 -0.0000000000 Frozen wf local part of the dynamical matrix j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 1 -9.2412048583 0.0000000000 1 1 2 1 -4.6206024292 0.0000000000 1 1 3 1 -4.6206024292 0.0000000000 2 1 1 1 -4.6206024292 0.0000000000 2 1 2 1 -9.2412048583 0.0000000000 2 1 3 1 -4.6206024292 0.0000000000 3 1 1 1 -4.6206024292 0.0000000000 3 1 2 1 -4.6206024292 0.0000000000 3 1 3 1 -9.2412048583 0.0000000000 Frozen wf non-local part of the dynamical matrix j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 1 15.8248954476 0.0000000000 1 1 2 1 7.9124477238 0.0000000000 1 1 3 1 7.9124477238 0.0000000000 2 1 1 1 7.9124477238 0.0000000000 2 1 2 1 15.8248954476 0.0000000000 2 1 3 1 7.9124477238 0.0000000000 3 1 1 1 7.9124477238 0.0000000000 3 1 2 1 7.9124477238 0.0000000000 3 1 3 1 15.8248954476 0.0000000000 Frozen wf xc core (1) part of the dynamical matrix j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 1 -0.0611054571 0.0000000000 1 1 2 1 -0.0305527286 0.0000000000 1 1 3 1 -0.0305527286 0.0000000000 2 1 1 1 -0.0305527286 0.0000000000 2 1 2 1 -0.0611054571 0.0000000000 2 1 3 1 -0.0305527286 0.0000000000 3 1 1 1 -0.0305527286 0.0000000000 3 1 2 1 -0.0305527286 0.0000000000 3 1 3 1 -0.0611054571 0.0000000000 Frozen wf xc core (2) part of the dynamical matrix j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 1 -0.1397477049 0.0000000000 1 1 2 1 -0.0698738525 0.0000000000 1 1 3 1 -0.0698738525 0.0000000000 2 1 1 1 -0.0698738525 0.0000000000 2 1 2 1 -0.1397477049 0.0000000000 2 1 3 1 -0.0698738525 0.0000000000 3 1 1 1 -0.0698738525 0.0000000000 3 1 2 1 -0.0698738525 0.0000000000 3 1 3 1 -0.1397477049 0.0000000000 Frozen wf part of the piezoelectric tensor j1 j2 matrix element dir pert dir pert real part imaginary part 1 3 1 4 0.0000000000 0.0000000000 1 3 2 4 0.0000000000 0.0000000000 1 3 3 4 0.0000000000 0.0000000000 1 3 1 5 0.0000000000 0.0000000000 1 3 2 5 0.0000000000 0.0000000000 1 3 3 5 0.0000000000 0.0000000000 2 3 1 4 0.0000000000 0.0000000000 2 3 2 4 0.0000000000 0.0000000000 2 3 3 4 0.0000000000 0.0000000000 2 3 1 5 0.0000000000 0.0000000000 2 3 2 5 0.0000000000 0.0000000000 2 3 3 5 0.0000000000 0.0000000000 3 3 1 4 0.0000000000 0.0000000000 3 3 2 4 0.0000000000 0.0000000000 3 3 3 4 0.0000000000 0.0000000000 3 3 1 5 0.0000000000 0.0000000000 3 3 2 5 0.0000000000 0.0000000000 3 3 3 5 0.0000000000 0.0000000000 Frozen wf part of the Born Effective Charges j1 j2 matrix element dir pert dir pert real part imaginary part 1 3 1 1 0.0000000000 0.0000000000 1 3 2 1 0.0000000000 0.0000000000 1 3 3 1 0.0000000000 0.0000000000 2 3 1 1 0.0000000000 0.0000000000 2 3 2 1 0.0000000000 0.0000000000 2 3 3 1 0.0000000000 0.0000000000 3 3 1 1 0.0000000000 0.0000000000 3 3 2 1 0.0000000000 0.0000000000 3 3 3 1 0.0000000000 0.0000000000 Ewald part of the elastic tensor in cartesian coordinates j1 j2 matrix element dir pert dir pert real part imaginary part 1 4 1 4 -0.2924310040 0.0000000000 1 4 2 4 -0.4604139670 0.0000000000 1 4 3 4 -0.4604139670 0.0000000000 1 4 1 5 0.0000000000 0.0000000000 1 4 2 5 0.0000000000 0.0000000000 1 4 3 5 0.0000000000 0.0000000000 2 4 1 4 -0.4604139670 0.0000000000 2 4 2 4 -0.2924310040 0.0000000000 2 4 3 4 -0.4604139670 0.0000000000 2 4 1 5 0.0000000000 0.0000000000 2 4 2 5 0.0000000000 0.0000000000 2 4 3 5 0.0000000000 0.0000000000 3 4 1 4 -0.4604139670 0.0000000000 3 4 2 4 -0.4604139670 0.0000000000 3 4 3 4 -0.2924310040 0.0000000000 3 4 1 5 0.0000000000 0.0000000000 3 4 2 5 0.0000000000 0.0000000000 3 4 3 5 0.0000000000 0.0000000000 1 5 1 4 0.0000000000 0.0000000000 1 5 2 4 0.0000000000 0.0000000000 1 5 3 4 0.0000000000 0.0000000000 1 5 1 5 0.7528449711 0.0000000000 1 5 2 5 0.0000000000 0.0000000000 1 5 3 5 0.0000000000 0.0000000000 2 5 1 4 0.0000000000 0.0000000000 2 5 2 4 0.0000000000 0.0000000000 2 5 3 4 0.0000000000 0.0000000000 2 5 1 5 0.0000000000 0.0000000000 2 5 2 5 0.7528449711 0.0000000000 2 5 3 5 0.0000000000 0.0000000000 3 5 1 4 0.0000000000 0.0000000000 3 5 2 4 0.0000000000 0.0000000000 3 5 3 4 0.0000000000 0.0000000000 3 5 1 5 0.0000000000 0.0000000000 3 5 2 5 0.0000000000 0.0000000000 3 5 3 5 0.7528449711 0.0000000000 Ewald part of the internal strain coupling parameters (cartesian strain, reduced atomic coordinates) j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 4 -0.0000000000 0.0000000000 1 1 2 4 -0.0000000000 0.0000000000 1 1 3 4 0.0000000000 0.0000000000 1 1 1 5 0.0000000000 0.0000000000 1 1 2 5 -0.0000000000 0.0000000000 1 1 3 5 -0.0000000000 0.0000000000 2 1 1 4 0.0000000000 0.0000000000 2 1 2 4 -0.0000000000 0.0000000000 2 1 3 4 0.0000000000 0.0000000000 2 1 1 5 -0.0000000000 0.0000000000 2 1 2 5 0.0000000000 0.0000000000 2 1 3 5 -0.0000000000 0.0000000000 3 1 1 4 -0.0000000000 0.0000000000 3 1 2 4 0.0000000000 0.0000000000 3 1 3 4 0.0000000000 0.0000000000 3 1 1 5 -0.0000000000 0.0000000000 3 1 2 5 -0.0000000000 0.0000000000 3 1 3 5 0.0000000000 0.0000000000 Frozen wf local part of the elastic tensor in cartesian coordinates j1 j2 matrix element dir pert dir pert real part imaginary part 1 4 1 4 -0.3195107828 0.0000000000 1 4 2 4 -0.1443806437 0.0000000000 1 4 3 4 -0.1443806437 0.0000000000 1 4 1 5 0.0000000000 0.0000000000 1 4 2 5 0.0000000000 0.0000000000 1 4 3 5 -0.0000000000 0.0000000000 2 4 1 4 -0.1443806437 0.0000000000 2 4 2 4 -0.3195107828 0.0000000000 2 4 3 4 -0.1443806437 0.0000000000 2 4 1 5 0.0000000000 0.0000000000 2 4 2 5 0.0000000000 0.0000000000 2 4 3 5 -0.0000000000 0.0000000000 3 4 1 4 -0.1443806437 0.0000000000 3 4 2 4 -0.1443806437 0.0000000000 3 4 3 4 -0.3195107828 0.0000000000 3 4 1 5 0.0000000000 0.0000000000 3 4 2 5 0.0000000000 0.0000000000 3 4 3 5 0.0000000000 0.0000000000 1 5 1 4 0.0000000000 0.0000000000 1 5 2 4 0.0000000000 0.0000000000 1 5 3 4 0.0000000000 0.0000000000 1 5 1 5 -0.0996621683 0.0000000000 1 5 2 5 0.0000000000 0.0000000000 1 5 3 5 -0.0000000000 0.0000000000 2 5 1 4 0.0000000000 0.0000000000 2 5 2 4 0.0000000000 0.0000000000 2 5 3 4 0.0000000000 0.0000000000 2 5 1 5 0.0000000000 0.0000000000 2 5 2 5 -0.0996621683 0.0000000000 2 5 3 5 -0.0000000000 0.0000000000 3 5 1 4 -0.0000000000 0.0000000000 3 5 2 4 -0.0000000000 0.0000000000 3 5 3 4 0.0000000000 0.0000000000 3 5 1 5 -0.0000000000 0.0000000000 3 5 2 5 -0.0000000000 0.0000000000 3 5 3 5 -0.0996621683 0.0000000000 Frozen wf local part of the internal strain coupling parameters (cartesian strain, reduced atomic coordinates) j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 4 -0.0000000000 0.0000000000 1 1 2 4 0.0000000000 0.0000000000 1 1 3 4 0.0000000000 0.0000000000 1 1 1 5 0.0000000000 0.0000000000 1 1 2 5 -0.0000000000 0.0000000000 1 1 3 5 -0.0000000000 0.0000000000 2 1 1 4 0.0000000000 0.0000000000 2 1 2 4 -0.0000000000 0.0000000000 2 1 3 4 0.0000000000 0.0000000000 2 1 1 5 -0.0000000000 0.0000000000 2 1 2 5 -0.0000000000 0.0000000000 2 1 3 5 -0.0000000000 0.0000000000 3 1 1 4 0.0000000000 0.0000000000 3 1 2 4 0.0000000000 0.0000000000 3 1 3 4 -0.0000000000 0.0000000000 3 1 1 5 0.0000000000 0.0000000000 3 1 2 5 0.0000000000 0.0000000000 3 1 3 5 -0.0000000000 0.0000000000 Frozen wf nonlocal part of the elastic tensor in cartesian coordinates j1 j2 matrix element dir pert dir pert real part imaginary part 1 4 1 4 1.3648995375 0.0000000000 1 4 2 4 1.0958997401 0.0000000000 1 4 3 4 1.0958997401 0.0000000000 1 4 1 5 0.0000000000 0.0000000000 1 4 2 5 -0.0000000000 0.0000000000 1 4 3 5 0.0000000000 0.0000000000 2 4 1 4 1.0958997401 0.0000000000 2 4 2 4 1.3648995375 0.0000000000 2 4 3 4 1.0958997401 0.0000000000 2 4 1 5 0.0000000000 0.0000000000 2 4 2 5 -0.0000000000 0.0000000000 2 4 3 5 0.0000000000 0.0000000000 3 4 1 4 1.0958997401 0.0000000000 3 4 2 4 1.0958997401 0.0000000000 3 4 3 4 1.3648995375 0.0000000000 3 4 1 5 0.0000000000 0.0000000000 3 4 2 5 -0.0000000000 0.0000000000 3 4 3 5 0.0000000000 0.0000000000 1 5 1 4 0.0000000000 0.0000000000 1 5 2 4 0.0000000000 0.0000000000 1 5 3 4 0.0000000000 0.0000000000 1 5 1 5 0.2588039808 0.0000000000 1 5 2 5 0.0000000000 0.0000000000 1 5 3 5 0.0000000000 0.0000000000 2 5 1 4 -0.0000000000 0.0000000000 2 5 2 4 -0.0000000000 0.0000000000 2 5 3 4 -0.0000000000 0.0000000000 2 5 1 5 0.0000000000 0.0000000000 2 5 2 5 0.2588039808 0.0000000000 2 5 3 5 0.0000000000 0.0000000000 3 5 1 4 0.0000000000 0.0000000000 3 5 2 4 0.0000000000 0.0000000000 3 5 3 4 0.0000000000 0.0000000000 3 5 1 5 0.0000000000 0.0000000000 3 5 2 5 0.0000000000 0.0000000000 3 5 3 5 0.2588039808 0.0000000000 Frozen wf nonlocal part of the internal strain coupling parameters (cartesian strain, reduced atomic coordinates) j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 4 0.0000000000 0.0000000000 1 1 2 4 0.0000000000 0.0000000000 1 1 3 4 0.0000000000 0.0000000000 1 1 1 5 -0.0000000000 0.0000000000 1 1 2 5 -0.0000000000 0.0000000000 1 1 3 5 -0.0000000000 0.0000000000 2 1 1 4 -0.0000000000 0.0000000000 2 1 2 4 -0.0000000000 0.0000000000 2 1 3 4 0.0000000000 0.0000000000 2 1 1 5 -0.0000000000 0.0000000000 2 1 2 5 0.0000000000 0.0000000000 2 1 3 5 -0.0000000000 0.0000000000 3 1 1 4 0.0000000000 0.0000000000 3 1 2 4 0.0000000000 0.0000000000 3 1 3 4 -0.0000000000 0.0000000000 3 1 1 5 -0.0000000000 0.0000000000 3 1 2 5 -0.0000000000 0.0000000000 3 1 3 5 0.0000000000 0.0000000000 Frozen wf xc part of the elastic tensor in cartesian coordinates j1 j2 matrix element dir pert dir pert real part imaginary part 1 4 1 4 -0.1233981332 0.0000000000 1 4 2 4 -0.1170930223 0.0000000000 1 4 3 4 -0.1170930223 0.0000000000 1 4 1 5 0.0000000000 0.0000000000 1 4 2 5 0.0000000000 0.0000000000 1 4 3 5 0.0000000000 0.0000000000 2 4 1 4 -0.1170930223 0.0000000000 2 4 2 4 -0.1233981332 0.0000000000 2 4 3 4 -0.1170930223 0.0000000000 2 4 1 5 0.0000000000 0.0000000000 2 4 2 5 0.0000000000 0.0000000000 2 4 3 5 0.0000000000 0.0000000000 3 4 1 4 -0.1170930223 0.0000000000 3 4 2 4 -0.1170930223 0.0000000000 3 4 3 4 -0.1233981332 0.0000000000 3 4 1 5 0.0000000000 0.0000000000 3 4 2 5 -0.0000000000 0.0000000000 3 4 3 5 0.0000000000 0.0000000000 1 5 1 4 0.0000000000 0.0000000000 1 5 2 4 0.0000000000 0.0000000000 1 5 3 4 0.0000000000 0.0000000000 1 5 1 5 -0.0054466348 0.0000000000 1 5 2 5 0.0000000000 0.0000000000 1 5 3 5 0.0000000000 0.0000000000 2 5 1 4 0.0000000000 0.0000000000 2 5 2 4 -0.0000000000 0.0000000000 2 5 3 4 0.0000000000 0.0000000000 2 5 1 5 0.0000000000 0.0000000000 2 5 2 5 -0.0054466348 0.0000000000 2 5 3 5 -0.0000000000 0.0000000000 3 5 1 4 0.0000000000 0.0000000000 3 5 2 4 0.0000000000 0.0000000000 3 5 3 4 0.0000000000 0.0000000000 3 5 1 5 0.0000000000 0.0000000000 3 5 2 5 0.0000000000 0.0000000000 3 5 3 5 -0.0054466348 0.0000000000 Frozen wf xc part of the internal strain coupling parameters (cartesian strain, reduced atomic coordinates) j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 4 -0.0000000000 0.0000000000 1 1 2 4 0.0000000000 0.0000000000 1 1 3 4 0.0000000000 0.0000000000 1 1 1 5 0.0000000000 0.0000000000 1 1 2 5 0.0000000000 0.0000000000 1 1 3 5 0.0000000000 0.0000000000 2 1 1 4 0.0000000000 0.0000000000 2 1 2 4 0.0000000000 0.0000000000 2 1 3 4 0.0000000000 0.0000000000 2 1 1 5 0.0000000000 0.0000000000 2 1 2 5 -0.0000000000 0.0000000000 2 1 3 5 0.0000000000 0.0000000000 3 1 1 4 0.0000000000 0.0000000000 3 1 2 4 0.0000000000 0.0000000000 3 1 3 4 0.0000000000 0.0000000000 3 1 1 5 0.0000000000 0.0000000000 3 1 2 5 0.0000000000 0.0000000000 3 1 3 5 0.0000000000 0.0000000000 Frozen wf kinetic part of the elastic tensor in cartesian coordinates j1 j2 matrix element dir pert dir pert real part imaginary part 1 4 1 4 2.1523544605 0.0000000000 1 4 2 4 0.0112544256 0.0000000000 1 4 3 4 0.0112544256 0.0000000000 1 4 1 5 -0.0000000000 0.0000000000 1 4 2 5 -0.0000000000 0.0000000000 1 4 3 5 0.0000000000 0.0000000000 2 4 1 4 0.0112544256 0.0000000000 2 4 2 4 2.1523544605 0.0000000000 2 4 3 4 0.0112544256 0.0000000000 2 4 1 5 0.0000000000 0.0000000000 2 4 2 5 -0.0000000000 0.0000000000 2 4 3 5 0.0000000000 0.0000000000 3 4 1 4 0.0112544256 0.0000000000 3 4 2 4 0.0112544256 0.0000000000 3 4 3 4 2.1523544604 0.0000000000 3 4 1 5 0.0000000000 0.0000000000 3 4 2 5 -0.0000000000 0.0000000000 3 4 3 5 0.0000000000 0.0000000000 1 5 1 4 -0.0000000000 0.0000000000 1 5 2 4 0.0000000000 0.0000000000 1 5 3 4 0.0000000000 0.0000000000 1 5 1 5 1.0721233890 0.0000000000 1 5 2 5 0.0000000000 0.0000000000 1 5 3 5 -0.0000000000 0.0000000000 2 5 1 4 -0.0000000000 0.0000000000 2 5 2 4 -0.0000000000 0.0000000000 2 5 3 4 -0.0000000000 0.0000000000 2 5 1 5 0.0000000000 0.0000000000 2 5 2 5 1.0721233890 0.0000000000 2 5 3 5 -0.0000000000 0.0000000000 3 5 1 4 0.0000000000 0.0000000000 3 5 2 4 0.0000000000 0.0000000000 3 5 3 4 0.0000000000 0.0000000000 3 5 1 5 -0.0000000000 0.0000000000 3 5 2 5 -0.0000000000 0.0000000000 3 5 3 5 1.0721233890 0.0000000000 Frozen wf hartree part of the elastic tensor in cartesian coordinates j1 j2 matrix element dir pert dir pert real part imaginary part 1 4 1 4 -0.0002068048 0.0000000000 1 4 2 4 0.0036341725 0.0000000000 1 4 3 4 0.0036341725 0.0000000000 1 4 1 5 0.0000000000 0.0000000000 1 4 2 5 0.0000000000 0.0000000000 1 4 3 5 0.0000000000 0.0000000000 2 4 1 4 0.0036341725 0.0000000000 2 4 2 4 -0.0002068048 0.0000000000 2 4 3 4 0.0036341725 0.0000000000 2 4 1 5 -0.0000000000 0.0000000000 2 4 2 5 0.0000000000 0.0000000000 2 4 3 5 0.0000000000 0.0000000000 3 4 1 4 0.0036341725 0.0000000000 3 4 2 4 0.0036341725 0.0000000000 3 4 3 4 -0.0002068048 0.0000000000 3 4 1 5 -0.0000000000 0.0000000000 3 4 2 5 0.0000000000 0.0000000000 3 4 3 5 0.0000000000 0.0000000000 1 5 1 4 0.0000000000 0.0000000000 1 5 2 4 -0.0000000000 0.0000000000 1 5 3 4 -0.0000000000 0.0000000000 1 5 1 5 -0.0034273677 0.0000000000 1 5 2 5 -0.0000000000 0.0000000000 1 5 3 5 0.0000000000 0.0000000000 2 5 1 4 0.0000000000 0.0000000000 2 5 2 4 0.0000000000 0.0000000000 2 5 3 4 0.0000000000 0.0000000000 2 5 1 5 -0.0000000000 0.0000000000 2 5 2 5 -0.0034273677 0.0000000000 2 5 3 5 0.0000000000 0.0000000000 3 5 1 4 0.0000000000 0.0000000000 3 5 2 4 0.0000000000 0.0000000000 3 5 3 4 0.0000000000 0.0000000000 3 5 1 5 0.0000000000 0.0000000000 3 5 2 5 0.0000000000 0.0000000000 3 5 3 5 -0.0034273677 0.0000000000 Psp core part of the elastic tensor in cartesian coordinates j1 j2 matrix element dir pert dir pert real part imaginary part 1 4 1 4 0.0069790634 0.0000000000 1 4 2 4 0.0069790634 0.0000000000 1 4 3 4 0.0069790634 0.0000000000 1 4 1 5 0.0000000000 0.0000000000 1 4 2 5 0.0000000000 0.0000000000 1 4 3 5 0.0000000000 0.0000000000 2 4 1 4 0.0069790634 0.0000000000 2 4 2 4 0.0069790634 0.0000000000 2 4 3 4 0.0069790634 0.0000000000 2 4 1 5 0.0000000000 0.0000000000 2 4 2 5 0.0000000000 0.0000000000 2 4 3 5 0.0000000000 0.0000000000 3 4 1 4 0.0069790634 0.0000000000 3 4 2 4 0.0069790634 0.0000000000 3 4 3 4 0.0069790634 0.0000000000 3 4 1 5 0.0000000000 0.0000000000 3 4 2 5 0.0000000000 0.0000000000 3 4 3 5 0.0000000000 0.0000000000 1 5 1 4 0.0000000000 0.0000000000 1 5 2 4 0.0000000000 0.0000000000 1 5 3 4 0.0000000000 0.0000000000 1 5 1 5 0.0000000000 0.0000000000 1 5 2 5 0.0000000000 0.0000000000 1 5 3 5 0.0000000000 0.0000000000 2 5 1 4 0.0000000000 0.0000000000 2 5 2 4 0.0000000000 0.0000000000 2 5 3 4 0.0000000000 0.0000000000 2 5 1 5 0.0000000000 0.0000000000 2 5 2 5 0.0000000000 0.0000000000 2 5 3 5 0.0000000000 0.0000000000 3 5 1 4 0.0000000000 0.0000000000 3 5 2 4 0.0000000000 0.0000000000 3 5 3 4 0.0000000000 0.0000000000 3 5 1 5 0.0000000000 0.0000000000 3 5 2 5 0.0000000000 0.0000000000 3 5 3 5 0.0000000000 0.0000000000 Non-stationary local part of the 2-order matrix j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 1 6.8698048549 0.0000000000 1 1 2 1 0.0000000000 0.0000000000 1 1 3 1 0.0000000000 0.0000000000 1 1 1 4 0.0000000000 0.0000000000 1 1 2 4 0.0000000000 0.0000000000 1 1 3 4 0.0000000000 0.0000000000 1 1 1 5 0.0000000000 0.0000000000 1 1 2 5 0.0000000000 0.0000000000 1 1 3 5 -0.0000000000 0.0000000000 2 1 1 1 3.4349024275 0.0000000000 2 1 2 1 0.0000000000 0.0000000000 2 1 3 1 0.0000000000 0.0000000000 2 1 1 4 -0.0000000000 0.0000000000 2 1 2 4 -0.0000000000 0.0000000000 2 1 3 4 0.0000000000 0.0000000000 2 1 1 5 0.0000000000 0.0000000000 2 1 2 5 -0.0000000000 0.0000000000 2 1 3 5 0.0000000000 0.0000000000 3 1 1 1 3.4349024275 0.0000000000 3 1 2 1 0.0000000000 0.0000000000 3 1 3 1 0.0000000000 0.0000000000 3 1 1 4 0.0000000000 0.0000000000 3 1 2 4 0.0000000000 0.0000000000 3 1 3 4 -0.0000000000 0.0000000000 3 1 1 5 0.0000000000 0.0000000000 3 1 2 5 -0.0000000000 0.0000000000 3 1 3 5 -0.0000000000 0.0000000000 1 4 1 1 0.0000000000 0.0000000000 1 4 2 1 0.0000000000 0.0000000000 1 4 3 1 0.0000000000 0.0000000000 1 4 1 4 0.6283250291 0.0000000000 1 4 2 4 -0.2786197491 0.0000000000 1 4 3 4 -0.2786196727 0.0000000000 1 4 1 5 0.0000000001 0.0000000000 1 4 2 5 0.0000000001 0.0000000000 1 4 3 5 0.0000000001 0.0000000000 2 4 1 1 0.0000000000 0.0000000000 2 4 2 1 0.0000000000 0.0000000000 2 4 3 1 0.0000000000 0.0000000000 2 4 1 4 -0.2786197262 0.0000000000 2 4 2 4 0.6283250635 0.0000000000 2 4 3 4 -0.2786196727 0.0000000000 2 4 1 5 0.0000000001 0.0000000000 2 4 2 5 0.0000000001 0.0000000000 2 4 3 5 0.0000000001 0.0000000000 3 4 1 1 0.0000000000 0.0000000000 3 4 2 1 0.0000000000 0.0000000000 3 4 3 1 0.0000000000 0.0000000000 3 4 1 4 -0.2786197262 0.0000000000 3 4 2 4 -0.2786197491 0.0000000000 3 4 3 4 0.6283249518 0.0000000000 3 4 1 5 0.0000000001 0.0000000000 3 4 2 5 0.0000000001 0.0000000000 3 4 3 5 0.0000000001 0.0000000000 1 5 1 1 0.0000000000 0.0000000000 1 5 2 1 0.0000000000 0.0000000000 1 5 3 1 0.0000000000 0.0000000000 1 5 1 4 -0.0000000000 0.0000000000 1 5 2 4 0.0000000000 0.0000000000 1 5 3 4 0.0000000000 0.0000000000 1 5 1 5 -0.9344521645 0.0000000000 1 5 2 5 -0.0000000000 0.0000000000 1 5 3 5 -0.0000000000 0.0000000000 2 5 1 1 0.0000000000 0.0000000000 2 5 2 1 0.0000000000 0.0000000000 2 5 3 1 0.0000000000 0.0000000000 2 5 1 4 0.0000000000 0.0000000000 2 5 2 4 -0.0000000000 0.0000000000 2 5 3 4 0.0000000000 0.0000000000 2 5 1 5 -0.0000000000 0.0000000000 2 5 2 5 -0.9344521594 0.0000000000 2 5 3 5 -0.0000000000 0.0000000000 3 5 1 1 0.0000000000 0.0000000000 3 5 2 1 0.0000000000 0.0000000000 3 5 3 1 0.0000000000 0.0000000000 3 5 1 4 -0.0000000000 0.0000000000 3 5 2 4 -0.0000000000 0.0000000000 3 5 3 4 -0.0000000000 0.0000000000 3 5 1 5 -0.0000000000 0.0000000000 3 5 2 5 -0.0000000000 0.0000000000 3 5 3 5 -0.9344521873 0.0000000000 Non-stationary non-local part of the 2nd-order matrix j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 1 -13.4641405834 0.0000000000 1 1 2 1 0.0000000000 0.0000000000 1 1 3 1 0.0000000000 0.0000000000 1 1 1 4 0.0000000000 0.0000000000 1 1 2 4 0.0000000000 0.0000000000 1 1 3 4 0.0000000000 0.0000000000 1 1 1 5 0.0000000000 0.0000000000 1 1 2 5 0.0000000000 0.0000000000 1 1 3 5 0.0000000000 0.0000000000 2 1 1 1 -6.7320702917 0.0000000000 2 1 2 1 0.0000000000 0.0000000000 2 1 3 1 0.0000000000 0.0000000000 2 1 1 4 0.0000000000 0.0000000000 2 1 2 4 0.0000000000 0.0000000000 2 1 3 4 0.0000000000 0.0000000000 2 1 1 5 0.0000000000 0.0000000000 2 1 2 5 0.0000000000 0.0000000000 2 1 3 5 0.0000000000 0.0000000000 3 1 1 1 -6.7320702917 0.0000000000 3 1 2 1 0.0000000000 0.0000000000 3 1 3 1 0.0000000000 0.0000000000 3 1 1 4 0.0000000000 0.0000000000 3 1 2 4 0.0000000000 0.0000000000 3 1 3 4 0.0000000000 0.0000000000 3 1 1 5 0.0000000000 0.0000000000 3 1 2 5 0.0000000000 0.0000000000 3 1 3 5 0.0000000000 0.0000000000 1 4 1 1 0.0000000000 0.0000000000 1 4 2 1 0.0000000000 0.0000000000 1 4 3 1 0.0000000000 0.0000000000 1 4 1 4 -3.3107178559 0.0000000000 1 4 2 4 1.5251351949 0.0000000000 1 4 3 4 1.5251349859 0.0000000000 1 4 1 5 -0.0000000003 0.0000000000 1 4 2 5 -0.0000000006 0.0000000000 1 4 3 5 -0.0000000006 0.0000000000 2 4 1 1 0.0000000000 0.0000000000 2 4 2 1 0.0000000000 0.0000000000 2 4 3 1 0.0000000000 0.0000000000 2 4 1 4 1.5251351339 0.0000000000 2 4 2 4 -3.3107178890 0.0000000000 2 4 3 4 1.5251349859 0.0000000000 2 4 1 5 -0.0000000003 0.0000000000 2 4 2 5 -0.0000000006 0.0000000000 2 4 3 5 -0.0000000006 0.0000000000 3 4 1 1 0.0000000000 0.0000000000 3 4 2 1 0.0000000000 0.0000000000 3 4 3 1 0.0000000000 0.0000000000 3 4 1 4 1.5251351339 0.0000000000 3 4 2 4 1.5251351949 0.0000000000 3 4 3 4 -3.3107177886 0.0000000000 3 4 1 5 -0.0000000003 0.0000000000 3 4 2 5 -0.0000000006 0.0000000000 3 4 3 5 -0.0000000006 0.0000000000 1 5 1 1 0.0000000000 0.0000000000 1 5 2 1 0.0000000000 0.0000000000 1 5 3 1 0.0000000000 0.0000000000 1 5 1 4 -0.0000000000 0.0000000000 1 5 2 4 -0.0000000000 0.0000000000 1 5 3 4 0.0000000000 0.0000000000 1 5 1 5 -4.7117612390 0.0000000000 1 5 2 5 0.0000000000 0.0000000000 1 5 3 5 0.0000000000 0.0000000000 2 5 1 1 0.0000000000 0.0000000000 2 5 2 1 0.0000000000 0.0000000000 2 5 3 1 0.0000000000 0.0000000000 2 5 1 4 0.0000000000 0.0000000000 2 5 2 4 0.0000000000 0.0000000000 2 5 3 4 0.0000000000 0.0000000000 2 5 1 5 0.0000000000 0.0000000000 2 5 2 5 -4.7117612455 0.0000000000 2 5 3 5 0.0000000000 0.0000000000 3 5 1 1 0.0000000000 0.0000000000 3 5 2 1 0.0000000000 0.0000000000 3 5 3 1 0.0000000000 0.0000000000 3 5 1 4 -0.0000000000 0.0000000000 3 5 2 4 -0.0000000000 0.0000000000 3 5 3 4 -0.0000000000 0.0000000000 3 5 1 5 0.0000000000 0.0000000000 3 5 2 5 -0.0000000000 0.0000000000 3 5 3 5 -4.7117612238 0.0000000000 PAW: Non-stationary WF-overlap part of the 2nd-order matrix j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 1 0.2084837223 0.0000000000 1 1 2 1 0.0000000000 0.0000000000 1 1 3 1 0.0000000000 0.0000000000 1 1 1 4 0.0000000000 0.0000000000 1 1 2 4 0.0000000000 0.0000000000 1 1 3 4 0.0000000000 0.0000000000 1 1 1 5 0.0000000000 0.0000000000 1 1 2 5 0.0000000000 0.0000000000 1 1 3 5 0.0000000000 0.0000000000 2 1 1 1 0.1042418611 0.0000000000 2 1 2 1 0.0000000000 0.0000000000 2 1 3 1 0.0000000000 0.0000000000 2 1 1 4 0.0000000000 0.0000000000 2 1 2 4 0.0000000000 0.0000000000 2 1 3 4 0.0000000000 0.0000000000 2 1 1 5 0.0000000000 0.0000000000 2 1 2 5 0.0000000000 0.0000000000 2 1 3 5 0.0000000000 0.0000000000 3 1 1 1 0.1042418611 0.0000000000 3 1 2 1 0.0000000000 0.0000000000 3 1 3 1 0.0000000000 0.0000000000 3 1 1 4 0.0000000000 0.0000000000 3 1 2 4 0.0000000000 0.0000000000 3 1 3 4 0.0000000000 0.0000000000 3 1 1 5 0.0000000000 0.0000000000 3 1 2 5 0.0000000000 0.0000000000 3 1 3 5 0.0000000000 0.0000000000 1 4 1 1 0.0000000000 0.0000000000 1 4 2 1 0.0000000000 0.0000000000 1 4 3 1 0.0000000000 0.0000000000 1 4 1 4 0.1989463719 0.0000000000 1 4 2 4 0.1946697396 0.0000000000 1 4 3 4 0.1946697133 0.0000000000 1 4 1 5 -0.0000000000 0.0000000000 1 4 2 5 0.0000000001 0.0000000000 1 4 3 5 0.0000000001 0.0000000000 2 4 1 1 0.0000000000 0.0000000000 2 4 2 1 0.0000000000 0.0000000000 2 4 3 1 0.0000000000 0.0000000000 2 4 1 4 0.1946697320 0.0000000000 2 4 2 4 0.1989463767 0.0000000000 2 4 3 4 0.1946697133 0.0000000000 2 4 1 5 0.0000000000 0.0000000000 2 4 2 5 0.0000000000 0.0000000000 2 4 3 5 0.0000000001 0.0000000000 3 4 1 1 0.0000000000 0.0000000000 3 4 2 1 0.0000000000 0.0000000000 3 4 3 1 0.0000000000 0.0000000000 3 4 1 4 0.1946697320 0.0000000000 3 4 2 4 0.1946697396 0.0000000000 3 4 3 4 0.1989463598 0.0000000000 3 4 1 5 0.0000000000 0.0000000000 3 4 2 5 0.0000000001 0.0000000000 3 4 3 5 0.0000000000 0.0000000000 1 5 1 1 0.0000000000 0.0000000000 1 5 2 1 0.0000000000 0.0000000000 1 5 3 1 0.0000000000 0.0000000000 1 5 1 4 0.0000000000 0.0000000000 1 5 2 4 0.0000000000 0.0000000000 1 5 3 4 0.0000000000 0.0000000000 1 5 1 5 -0.0083296198 0.0000000000 1 5 2 5 -0.0000000000 0.0000000000 1 5 3 5 -0.0000000000 0.0000000000 2 5 1 1 0.0000000000 0.0000000000 2 5 2 1 0.0000000000 0.0000000000 2 5 3 1 0.0000000000 0.0000000000 2 5 1 4 0.0000000000 0.0000000000 2 5 2 4 -0.0000000000 0.0000000000 2 5 3 4 -0.0000000000 0.0000000000 2 5 1 5 0.0000000000 0.0000000000 2 5 2 5 -0.0083296198 0.0000000000 2 5 3 5 0.0000000000 0.0000000000 3 5 1 1 0.0000000000 0.0000000000 3 5 2 1 0.0000000000 0.0000000000 3 5 3 1 0.0000000000 0.0000000000 3 5 1 4 0.0000000000 0.0000000000 3 5 2 4 -0.0000000000 0.0000000000 3 5 3 4 0.0000000000 0.0000000000 3 5 1 5 0.0000000000 0.0000000000 3 5 2 5 0.0000000000 0.0000000000 3 5 3 5 -0.0083296197 0.0000000000 2nd-order matrix (non-cartesian coordinates, masses not included, asr not included ) cartesian coordinates for strain terms (1/ucvol factor for elastic tensor components not included) j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 1 -0.0030145789 0.0000000000 1 1 2 1 -0.0015072894 0.0000000000 1 1 3 1 -0.0015072894 0.0000000000 1 1 2 3 0.0000000000 0.0000000000 1 1 3 3 0.0000000000 0.0000000000 1 1 1 4 -0.0000000000 0.0000000000 1 1 2 4 0.0000000000 0.0000000000 1 1 3 4 0.0000000000 0.0000000000 1 1 1 5 -0.0000000000 0.0000000000 1 1 2 5 0.0000000000 0.0000000000 1 1 3 5 -0.0000000000 0.0000000000 2 1 1 1 -0.0015072894 0.0000000000 2 1 2 1 -0.0030145789 0.0000000000 2 1 3 1 -0.0015072894 0.0000000000 2 1 1 3 0.0000000000 0.0000000000 2 1 3 3 0.0000000000 0.0000000000 2 1 1 4 -0.0000000000 0.0000000000 2 1 2 4 -0.0000000000 0.0000000000 2 1 3 4 0.0000000000 0.0000000000 2 1 1 5 0.0000000000 0.0000000000 2 1 2 5 0.0000000000 0.0000000000 2 1 3 5 0.0000000000 0.0000000000 3 1 1 1 -0.0015072894 0.0000000000 3 1 2 1 -0.0015072894 0.0000000000 3 1 3 1 -0.0030145789 0.0000000000 3 1 1 3 0.0000000000 0.0000000000 3 1 2 3 0.0000000000 0.0000000000 3 1 1 4 0.0000000000 0.0000000000 3 1 2 4 0.0000000000 0.0000000000 3 1 3 4 -0.0000000000 0.0000000000 3 1 1 5 0.0000000000 0.0000000000 3 1 2 5 -0.0000000000 0.0000000000 3 1 3 5 -0.0000000000 0.0000000000 1 3 2 1 0.0000000000 0.0000000000 1 3 3 1 0.0000000000 0.0000000000 2 3 1 1 0.0000000000 0.0000000000 2 3 3 1 0.0000000000 0.0000000000 3 3 1 1 0.0000000000 0.0000000000 3 3 2 1 0.0000000000 0.0000000000 1 4 1 4 0.3052398816 0.0000000000 1 4 2 4 1.8370649539 0.0000000000 1 4 3 4 1.8370647949 0.0000000000 1 4 1 5 -0.0000000002 0.0000000000 1 4 2 5 -0.0000000004 0.0000000000 1 4 3 5 -0.0000000004 0.0000000000 2 4 1 4 1.8370649082 0.0000000000 2 4 2 4 0.3052398878 0.0000000000 2 4 3 4 1.8370647949 0.0000000000 2 4 1 5 -0.0000000002 0.0000000000 2 4 2 5 -0.0000000005 0.0000000000 2 4 3 5 -0.0000000004 0.0000000000 3 4 1 4 1.8370649082 0.0000000000 3 4 2 4 1.8370649539 0.0000000000 3 4 3 4 0.3052398595 0.0000000000 3 4 1 5 -0.0000000002 0.0000000000 3 4 2 5 -0.0000000004 0.0000000000 3 4 3 5 -0.0000000005 0.0000000000 1 5 1 4 -0.0000000000 0.0000000000 1 5 2 4 0.0000000000 0.0000000000 1 5 3 4 0.0000000000 0.0000000000 1 5 1 5 -3.6793068532 0.0000000000 1 5 2 5 0.0000000000 0.0000000000 1 5 3 5 0.0000000000 0.0000000000 2 5 1 4 0.0000000000 0.0000000000 2 5 2 4 -0.0000000000 0.0000000000 2 5 3 4 0.0000000000 0.0000000000 2 5 1 5 0.0000000000 0.0000000000 2 5 2 5 -3.6793068546 0.0000000000 2 5 3 5 0.0000000000 0.0000000000 3 5 1 4 -0.0000000000 0.0000000000 3 5 2 4 0.0000000000 0.0000000000 3 5 3 4 -0.0000000000 0.0000000000 3 5 1 5 0.0000000000 0.0000000000 3 5 2 5 0.0000000000 0.0000000000 3 5 3 5 -3.6793068606 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 0.0000000000 0.0000000000 1 1 2 1 0.0000000000 0.0000000000 1 1 3 1 0.0000000000 0.0000000000 2 1 1 1 0.0000000000 0.0000000000 2 1 2 1 0.0000000000 0.0000000000 2 1 3 1 0.0000000000 0.0000000000 3 1 1 1 0.0000000000 0.0000000000 3 1 2 1 0.0000000000 0.0000000000 3 1 3 1 0.0000000000 0.0000000000 Rigid-atom elastic tensor , in cartesian coordinates, j1 j2 matrix element dir pert dir pert real part imaginary part 1 4 1 4 0.0067036165 0.0000000000 1 4 2 4 0.0403452488 0.0000000000 1 4 3 4 0.0403452454 0.0000000000 1 4 1 5 -0.0000000000 0.0000000000 1 4 2 5 -0.0000000000 0.0000000000 1 4 3 5 -0.0000000000 0.0000000000 2 4 1 4 0.0403452478 0.0000000000 2 4 2 4 0.0067036167 0.0000000000 2 4 3 4 0.0403452454 0.0000000000 2 4 1 5 -0.0000000000 0.0000000000 2 4 2 5 -0.0000000000 0.0000000000 2 4 3 5 -0.0000000000 0.0000000000 3 4 1 4 0.0403452478 0.0000000000 3 4 2 4 0.0403452488 0.0000000000 3 4 3 4 0.0067036160 0.0000000000 3 4 1 5 -0.0000000000 0.0000000000 3 4 2 5 -0.0000000000 0.0000000000 3 4 3 5 -0.0000000000 0.0000000000 1 5 1 4 -0.0000000000 0.0000000000 1 5 2 4 0.0000000000 0.0000000000 1 5 3 4 0.0000000000 0.0000000000 1 5 1 5 -0.0808041927 0.0000000000 1 5 2 5 0.0000000000 0.0000000000 1 5 3 5 0.0000000000 0.0000000000 2 5 1 4 0.0000000000 0.0000000000 2 5 2 4 -0.0000000000 0.0000000000 2 5 3 4 0.0000000000 0.0000000000 2 5 1 5 0.0000000000 0.0000000000 2 5 2 5 -0.0808041927 0.0000000000 2 5 3 5 0.0000000000 0.0000000000 3 5 1 4 -0.0000000000 0.0000000000 3 5 2 4 0.0000000000 0.0000000000 3 5 3 4 -0.0000000000 0.0000000000 3 5 1 5 0.0000000000 0.0000000000 3 5 2 5 0.0000000000 0.0000000000 3 5 3 5 -0.0808041929 0.0000000000 Internal strain coupling parameters, in cartesian coordinates, zero average net force deriv. has been imposed j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 4 -0.0000000000 0.0000000000 1 1 2 4 -0.0000000000 0.0000000000 1 1 3 4 -0.0000000000 0.0000000000 1 1 1 5 -0.0000000000 0.0000000000 1 1 2 5 -0.0000000000 0.0000000000 1 1 3 5 -0.0000000000 0.0000000000 2 1 1 4 -0.0000000000 0.0000000000 2 1 2 4 -0.0000000000 0.0000000000 2 1 3 4 -0.0000000000 0.0000000000 2 1 1 5 -0.0000000000 0.0000000000 2 1 2 5 -0.0000000000 0.0000000000 2 1 3 5 -0.0000000000 0.0000000000 3 1 1 4 -0.0000000000 0.0000000000 3 1 2 4 -0.0000000000 0.0000000000 3 1 3 4 -0.0000000000 0.0000000000 3 1 1 5 -0.0000000000 0.0000000000 3 1 2 5 -0.0000000000 0.0000000000 3 1 3 5 -0.0000000000 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 Phonon frequencies in cm-1 : - 0.000000E+00 0.000000E+00 0.000000E+00 ================================================================================ == DATASET 13 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 13, } dimensions: {natom: 1, nkpt: 32, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 132, } cutoff_energies: {ecut: 15.0, pawecutdg: 20.0, } electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 5.00000000E-03, } meta: {optdriver: 1, rfphon: 1, rfstrs: 3, } ... 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 2.8342231 2.8342231 G(1)= -0.1764152 0.1764152 0.1764152 R(2)= 2.8342231 0.0000000 2.8342231 G(2)= 0.1764152 -0.1764152 0.1764152 R(3)= 2.8342231 2.8342231 0.0000000 G(3)= 0.1764152 0.1764152 -0.1764152 Unit cell volume ucvol= 4.5533613E+01 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= 16 16 16 ecut(hartree)= 15.000 => boxcut(ratio)= 2.28960 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= 19.658558 Hartrees makes boxcut=2 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18 ecut(hartree)= 20.000 => boxcut(ratio)= 2.23759 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= 25.033944 Hartrees makes boxcut=2 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/al_ps.abinit.paw - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/al_ps.abinit.paw - Paw atomic data for element Al - Generated by AtomPAW + AtomPAW2Abinit v3.2.1 - 13.00000 3.00000 20091223 znucl, zion, pspdat 7 7 1 0 473 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well Pseudopotential format is: paw4 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 2.01466516 4 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01 - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01 - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01 - mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = sphere core radius Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 2 Radial grid used for (t)core density is grid 3 Radial grid used for Vloc is grid 4 Radial grid used for pseudo valence density is grid 4 Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed 1.57733151E+00 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- symkchk : k-point set has full space-group symmetry. ==> 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= 4 3) idir= 2 ipert= 4 4) idir= 3 ipert= 4 5) idir= 1 ipert= 5 6) idir= 2 ipert= 5 7) idir= 3 ipert= 5 ================================================================================ 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. -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : displacement of atom 1 along direction 1 Found 4 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 10 . -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 3.000000E+00 and 3.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 13, } solver: {iscf: 7, nstep: 200, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-08, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 5.51392819216333E-02 -6.236E+00 6.329E-02 4.441E+01 ETOT 2 4.26301600530775E-02 -1.251E-02 2.309E-04 6.852E+00 ETOT 3 3.87313458655570E-02 -3.899E-03 2.702E-05 6.208E-03 ETOT 4 3.87308318431875E-02 -5.140E-07 4.375E-08 1.266E-03 ETOT 5 3.87340409511731E-02 3.209E-06 6.695E-09 1.867E-06 ETOT 6 3.87338124537210E-02 -2.285E-07 1.478E-11 1.515E-07 ETOT 7 3.87336942764770E-02 -1.182E-07 6.003E-12 3.045E-09 At SCF step 7 vres2 = 3.05E-09 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 11.591E-13; max= 60.032E-13 -0.2500 0.5000 0.0000 1 1.70516E-12 kpt; spin; max resid(k); each band: 1.44E-12 1.71E-12 1.47E-12 6.38E-14-1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 2.32362E-12 kpt; spin; max resid(k); each band: 2.32E-12 1.95E-12 1.26E-12 3.39E-14-1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 6.00317E-12 kpt; spin; max resid(k); each band: 6.00E-12 2.20E-12 9.28E-14 2.79E-13-1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 2.32362E-12 kpt; spin; max resid(k); each band: 2.32E-12 1.95E-12 1.26E-12 3.39E-14-1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 2.00811E-12 kpt; spin; max resid(k); each band: 2.01E-12 1.30E-12 1.70E-14 1.84E-13-1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 1.70516E-12 kpt; spin; max resid(k); each band: 1.44E-12 1.71E-12 1.47E-12 6.38E-14-1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 9.76642E-13 kpt; spin; max resid(k); each band: 1.29E-13 1.26E-13 9.77E-13 1.85E-13-1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 6.00317E-12 kpt; spin; max resid(k); each band: 6.00E-12 2.20E-12 9.28E-14 2.78E-13-1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 1.02381E-13 kpt; spin; max resid(k); each band: 4.00E-14 8.34E-14 5.51E-14 1.02E-13-1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 2.00811E-12 kpt; spin; max resid(k); each band: 2.01E-12 1.30E-12 1.70E-14 1.84E-13-1.00E-01-1.00E-01 Fourteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 4.68717911E+00 eigvalue= -8.50846841E-01 local= -1.14351087E+00 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = 1.32047988E+01 Hartree= 9.57311371E-01 xc= -3.75064852E-01 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 3.05847222E+00 enl0= 8.25205050E-01 enl1= -2.66154746E+01 10: eventually, PAW "on-site" Hxc contribution: epaw1= 1.05763085E-06 1-10 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -6.25192959E+00 11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= -8.97307603E+00 fr.nonlo= 1.53995499E+01 Ewald= 0.00000000E+00 14,15 Frozen wf xc core corrections (1) and (2) frxc 1 = -5.74469233E-02 frxc 2 = -7.83636511E-02 16 Contribution from 1st-order change of wavefunctions overlap eovl1 = 4.39977077E-01 Resulting in : 2DEtotal= 0.3873369428E-01 Ha. Also 2DEtotal= 0.105399742327E+01 eV (2DErelax= -6.2519295873E+00 Ha. 2DEnonrelax= 6.2906632815E+00 Ha) ( non-var. 2DEtotal : 2.5302443828E-02 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Found 16 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 3 . -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 3.000000E+00 and 3.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 13, } solver: {iscf: 7, nstep: 200, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-08, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 0.31124623482270 -2.495E+00 2.977E-02 5.118E+00 ETOT 2 0.30676523528468 -4.481E-03 5.407E-05 8.360E-01 ETOT 3 0.30633804447344 -4.272E-04 1.745E-06 9.726E-03 ETOT 4 0.30632931938891 -8.725E-06 1.453E-08 3.270E-04 ETOT 5 0.30632729750871 -2.022E-06 8.879E-09 2.280E-06 ETOT 6 0.30632729252509 -4.984E-09 6.973E-11 5.598E-09 At SCF step 6 vres2 = 5.60E-09 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.664E-12; max= 69.729E-12 -0.2500 0.5000 0.0000 1 3.46024E-11 kpt; spin; max resid(k); each band: 3.43E-11 3.46E-11 2.34E-11 1.22E-11-1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 6.97292E-11 kpt; spin; max resid(k); each band: 1.44E-11 6.97E-11 4.48E-11 2.30E-11-1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 4.66760E-11 kpt; spin; max resid(k); each band: 2.27E-11 3.98E-11 1.44E-11 4.67E-11-1.00E-01-1.00E-01 Eighteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 3.59668192E-01 eigvalue= -6.23143236E-02 local= -5.45013165E-02 4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = 1.11427408E+00 Hartree= 2.27060194E-01 xc= -9.11374748E-02 kin1= -6.11772816E+00 8,9,10: eventually, occupation + non-local contributions edocc= 2.50725931E+00 enl0= 3.03291053E-02 enl1= -4.99903321E-01 11: eventually, PAW "on-site" Hxc contribution: epaw1= 8.74938144E-02 1-11 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -2.49949990E+00 12,13,14 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.hart= -2.06804801E-04 fr.kin= 2.15235446E+00 fr.loc= -3.10319479E-01 15,16,17 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.nonl= 1.34781707E+00 fr.xc= -1.26028088E-01 Ewald= -2.92431004E-01 18 Non-relaxation contributions : pseudopotential core energy pspcore= 3.46410355E-02 19 Contribution from 1st-order change of wavefunctions overlap eovl1 = 2.04243459E-01 Resulting in : 2DEtotal= 0.3063272925E+00 Ha. Also 2DEtotal= 0.833558954369E+01 eV (2DErelax= -2.4994998956E+00 Ha. 2DEnonrelax= 2.8058271881E+00 Ha) ( non-var. 2DEtotal : 3.0693458128E-01 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Found 16 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 3 . -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 3.000000E+00 and 3.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 13, } solver: {iscf: 7, nstep: 200, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-08, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 0.31122857484870 -2.495E+00 1.205E-02 5.118E+00 ETOT 2 0.30674803936703 -4.481E-03 2.360E-05 8.361E-01 ETOT 3 0.30632115382902 -4.269E-04 1.769E-06 9.716E-03 ETOT 4 0.30631244687845 -8.707E-06 1.349E-08 3.271E-04 ETOT 5 0.30631041786903 -2.029E-06 8.900E-09 2.279E-06 ETOT 6 0.30631041283490 -5.034E-09 6.979E-11 5.564E-09 At SCF step 6 vres2 = 5.56E-09 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.368E-12; max= 69.794E-12 -0.2500 0.5000 0.0000 1 3.46042E-11 kpt; spin; max resid(k); each band: 3.43E-11 3.46E-11 2.34E-11 1.22E-11-1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 6.97942E-11 kpt; spin; max resid(k); each band: 1.44E-11 6.98E-11 5.41E-11 1.00E-11-1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 4.66819E-11 kpt; spin; max resid(k); each band: 2.27E-11 3.98E-11 1.44E-11 4.67E-11-1.00E-01-1.00E-01 Eighteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 3.60511900E-01 eigvalue= -6.24009688E-02 local= -5.45037558E-02 4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = 1.11431760E+00 Hartree= 2.27070598E-01 xc= -9.11430647E-02 kin1= -6.11773638E+00 8,9,10: eventually, occupation + non-local contributions edocc= 2.50658659E+00 enl0= 3.02408370E-02 enl1= -4.99954177E-01 11: eventually, PAW "on-site" Hxc contribution: epaw1= 8.74940452E-02 1-11 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -2.49951678E+00 12,13,14 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.hart= -2.06804801E-04 fr.kin= 2.15235446E+00 fr.loc= -3.10319479E-01 15,16,17 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.nonl= 1.34781707E+00 fr.xc= -1.26028088E-01 Ewald= -2.92431004E-01 18 Non-relaxation contributions : pseudopotential core energy pspcore= 3.46410355E-02 19 Contribution from 1st-order change of wavefunctions overlap eovl1 = 2.04243822E-01 Resulting in : 2DEtotal= 0.3063104128E+00 Ha. Also 2DEtotal= 0.833513022397E+01 eV (2DErelax= -2.4995167753E+00 Ha. 2DEnonrelax= 2.8058271881E+00 Ha) ( non-var. 2DEtotal : 3.0692862683E-01 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Found 16 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 3 . -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 3.000000E+00 and 3.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 13, } solver: {iscf: 7, nstep: 200, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-08, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 0.31129298221257 -2.495E+00 2.136E-02 5.119E+00 ETOT 2 0.30679970751965 -4.493E-03 6.773E-05 8.357E-01 ETOT 3 0.30637201216553 -4.277E-04 1.690E-06 9.782E-03 ETOT 4 0.30636327314255 -8.739E-06 1.642E-08 3.265E-04 ETOT 5 0.30636126587069 -2.007E-06 8.834E-09 2.282E-06 ETOT 6 0.30636126101252 -4.858E-09 6.945E-11 5.506E-09 At SCF step 6 vres2 = 5.51E-09 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 29.981E-12; max= 69.450E-12 -0.2500 0.5000 0.0000 1 4.65594E-11 kpt; spin; max resid(k); each band: 2.26E-11 3.97E-11 1.44E-11 4.66E-11-1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 6.94502E-11 kpt; spin; max resid(k); each band: 1.43E-11 6.95E-11 4.20E-11 6.47E-12-1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 3.45222E-11 kpt; spin; max resid(k); each band: 3.42E-11 3.45E-11 2.34E-11 1.22E-11-1.00E-01-1.00E-01 Eighteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 3.57970245E-01 eigvalue= -6.21399521E-02 local= -5.44963851E-02 4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = 1.11418652E+00 Hartree= 2.27039267E-01 xc= -9.11262305E-02 kin1= -6.11771163E+00 8,9,10: eventually, occupation + non-local contributions edocc= 2.50861316E+00 enl0= 3.05067280E-02 enl1= -4.99800999E-01 11: eventually, PAW "on-site" Hxc contribution: epaw1= 8.74933511E-02 1-11 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -2.49946593E+00 12,13,14 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.hart= -2.06804801E-04 fr.kin= 2.15235446E+00 fr.loc= -3.10319479E-01 15,16,17 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.nonl= 1.34781707E+00 fr.xc= -1.26028088E-01 Ewald= -2.92431004E-01 18 Non-relaxation contributions : pseudopotential core energy pspcore= 3.46410355E-02 19 Contribution from 1st-order change of wavefunctions overlap eovl1 = 2.04242729E-01 Resulting in : 2DEtotal= 0.3063612610E+00 Ha. Also 2DEtotal= 0.833651387325E+01 eV (2DErelax= -2.4994659270E+00 Ha. 2DEnonrelax= 2.8058271880E+00 Ha) ( non-var. 2DEtotal : 3.0694655455E-01 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Found 8 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 6 . -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 3.000000E+00 and 3.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 13, } solver: {iscf: 7, nstep: 200, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-08, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -3.5942118861242 -5.570E+00 6.098E-03 4.006E+01 ETOT 2 -3.6322810436007 -3.807E-02 4.896E-05 3.286E+00 ETOT 3 -3.6356994052607 -3.418E-03 6.992E-06 1.185E-03 ETOT 4 -3.6357001133914 -7.081E-07 3.617E-09 9.280E-05 ETOT 5 -3.6357000475813 6.581E-08 3.376E-10 1.638E-06 ETOT 6 -3.6357001252283 -7.765E-08 2.341E-12 5.909E-09 At SCF step 6 vres2 = 5.91E-09 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 82.299E-14; max= 23.412E-13 -0.2500 0.5000 0.0000 1 1.18300E-12 kpt; spin; max resid(k); each band: 9.55E-13 1.18E-12 9.18E-13 3.04E-13-1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 1.18300E-12 kpt; spin; max resid(k); each band: 9.55E-13 1.18E-12 9.18E-13 3.04E-13-1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 2.34119E-12 kpt; spin; max resid(k); each band: 2.34E-12 1.39E-13 7.16E-13 1.42E-12-1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 9.82365E-13 kpt; spin; max resid(k); each band: 3.38E-13 9.82E-13 2.93E-13 2.92E-13-1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 2.34119E-12 kpt; spin; max resid(k); each band: 2.34E-12 1.39E-13 7.16E-13 1.42E-12-1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 9.82365E-13 kpt; spin; max resid(k); each band: 3.38E-13 9.82E-13 2.93E-13 2.92E-13-1.00E-01-1.00E-01 Eighteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 2.40812369E-01 eigvalue= -4.30837527E-02 local= -3.81624643E-02 4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -1.71921776E+00 Hartree= 1.49957020E-01 xc= -1.39806585E-01 kin1= -1.36820832E+01 8,9,10: eventually, occupation + non-local contributions edocc= 5.21676634E+00 enl0= 2.42412987E-02 enl1= 4.34767527E+00 11: eventually, PAW "on-site" Hxc contribution: epaw1= 3.12262310E-02 1-11 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -5.61167525E+00 12,13,14 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.hart= -3.42736766E-03 fr.kin= 1.07212339E+00 fr.loc= -9.41881997E-02 15,16,17 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.nonl= 2.52933674E-01 fr.xc= -4.31134007E-03 Ewald= 7.52844971E-01 18 Non-relaxation contributions : pseudopotential core energy pspcore= 0.00000000E+00 19 Contribution from 1st-order change of wavefunctions overlap eovl1 = -2.63875138E-02 Resulting in : 2DEtotal= -0.3635700125E+01 Ha. Also 2DEtotal= -0.989324317074E+02 eV (2DErelax= -5.6116752522E+00 Ha. 2DEnonrelax= 1.9759751269E+00 Ha) ( non-var. 2DEtotal : -3.6290951335E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Found 8 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 6 . -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 3.000000E+00 and 3.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 13, } solver: {iscf: 7, nstep: 200, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-08, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -3.5942119901228 -5.570E+00 5.136E-03 4.006E+01 ETOT 2 -3.6322808690417 -3.807E-02 3.110E-05 3.286E+00 ETOT 3 -3.6356995845717 -3.419E-03 8.809E-06 1.185E-03 ETOT 4 -3.6357002912228 -7.067E-07 6.120E-09 9.300E-05 ETOT 5 -3.6357002271542 6.407E-08 3.508E-10 1.639E-06 ETOT 6 -3.6357003046152 -7.746E-08 2.719E-12 6.116E-09 At SCF step 6 vres2 = 6.12E-09 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 74.500E-14; max= 27.194E-13 -0.2500 0.5000 0.0000 1 1.18119E-12 kpt; spin; max resid(k); each band: 9.54E-13 1.18E-12 9.17E-13 3.04E-13-1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 1.18119E-12 kpt; spin; max resid(k); each band: 9.54E-13 1.18E-12 9.17E-13 3.04E-13-1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 2.71937E-12 kpt; spin; max resid(k); each band: 3.50E-13 1.75E-13 2.72E-12 4.36E-13-1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 2.71937E-12 kpt; spin; max resid(k); each band: 3.50E-13 1.75E-13 2.72E-12 4.36E-13-1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 9.81240E-13 kpt; spin; max resid(k); each band: 3.38E-13 9.81E-13 2.93E-13 2.92E-13-1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 9.81241E-13 kpt; spin; max resid(k); each band: 3.38E-13 9.81E-13 2.93E-13 2.92E-13-1.00E-01-1.00E-01 Eighteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 2.40762025E-01 eigvalue= -4.30781030E-02 local= -3.81400254E-02 4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -1.71921987E+00 Hartree= 1.49957465E-01 xc= -1.39806897E-01 kin1= -1.36820828E+01 8,9,10: eventually, occupation + non-local contributions edocc= 5.21680909E+00 enl0= 2.42202476E-02 enl1= 4.34767722E+00 11: eventually, PAW "on-site" Hxc contribution: epaw1= 3.12262262E-02 1-11 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -5.61167543E+00 12,13,14 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.hart= -3.42736766E-03 fr.kin= 1.07212339E+00 fr.loc= -9.41881997E-02 15,16,17 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.nonl= 2.52933674E-01 fr.xc= -4.31134007E-03 Ewald= 7.52844971E-01 18 Non-relaxation contributions : pseudopotential core energy pspcore= 0.00000000E+00 19 Contribution from 1st-order change of wavefunctions overlap eovl1 = -2.63875323E-02 Resulting in : 2DEtotal= -0.3635700305E+01 Ha. Also 2DEtotal= -0.989324365888E+02 eV (2DErelax= -5.6116754315E+00 Ha. 2DEnonrelax= 1.9759751269E+00 Ha) ( non-var. 2DEtotal : -3.6290950864E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Found 8 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 6 . -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 3.000000E+00 and 3.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 13, } solver: {iscf: 7, nstep: 200, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-08, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -3.5942109732713 -5.570E+00 5.996E-03 4.006E+01 ETOT 2 -3.6322814554206 -3.807E-02 2.865E-05 3.286E+00 ETOT 3 -3.6356990457971 -3.418E-03 3.713E-06 1.185E-03 ETOT 4 -3.6356997555068 -7.097E-07 4.271E-09 9.229E-05 ETOT 5 -3.6356996861595 6.935E-08 3.854E-10 1.644E-06 ETOT 6 -3.6356997641432 -7.798E-08 2.370E-12 6.034E-09 At SCF step 6 vres2 = 6.03E-09 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 79.648E-14; max= 23.698E-13 -0.2500 0.5000 0.0000 1 9.82237E-13 kpt; spin; max resid(k); each band: 3.37E-13 9.82E-13 2.94E-13 2.91E-13-1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 9.82236E-13 kpt; spin; max resid(k); each band: 3.37E-13 9.82E-13 2.94E-13 2.91E-13-1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 2.36982E-12 kpt; spin; max resid(k); each band: 4.66E-13 1.17E-12 2.37E-12 2.87E-13-1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 1.18457E-12 kpt; spin; max resid(k); each band: 9.54E-13 1.18E-12 9.17E-13 3.05E-13-1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 1.18457E-12 kpt; spin; max resid(k); each band: 9.54E-13 1.18E-12 9.17E-13 3.05E-13-1.00E-01-1.00E-01 -0.2500 -0.2500 -0.2500 1 2.36983E-12 kpt; spin; max resid(k); each band: 4.66E-13 1.17E-12 2.37E-12 2.87E-13-1.00E-01-1.00E-01 Eighteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 2.40913627E-01 eigvalue= -4.30951152E-02 local= -3.82075990E-02 4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -1.71921331E+00 Hartree= 1.49956072E-01 xc= -1.39805920E-01 kin1= -1.36820838E+01 8,9,10: eventually, occupation + non-local contributions edocc= 5.21668014E+00 enl0= 2.42836377E-02 enl1= 4.34767117E+00 11: eventually, PAW "on-site" Hxc contribution: epaw1= 3.12262426E-02 1-11 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -5.61167489E+00 12,13,14 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.hart= -3.42736766E-03 fr.kin= 1.07212339E+00 fr.loc= -9.41881997E-02 15,16,17 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.nonl= 2.52933674E-01 fr.xc= -4.31134007E-03 Ewald= 7.52844971E-01 18 Non-relaxation contributions : pseudopotential core energy pspcore= 0.00000000E+00 19 Contribution from 1st-order change of wavefunctions overlap eovl1 = -2.63874742E-02 Resulting in : 2DEtotal= -0.3635699764E+01 Ha. Also 2DEtotal= -0.989324218818E+02 eV (2DErelax= -5.6116748911E+00 Ha. 2DEnonrelax= 1.9759751269E+00 Ha) ( non-var. 2DEtotal : -3.6290951044E+00 Ha) ================================================================================ ---- first-order wavefunction calculations are completed ---- ==> Compute Derivative Database <== Ewald part of the dynamical matrix j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 1 0.0000000000 -0.0000000000 1 1 2 1 0.0000000000 -0.0000000000 1 1 3 1 0.0000000000 -0.0000000000 2 1 1 1 0.0000000000 -0.0000000000 2 1 2 1 0.0000000000 -0.0000000000 2 1 3 1 0.0000000000 -0.0000000000 3 1 1 1 0.0000000000 -0.0000000000 3 1 2 1 0.0000000000 -0.0000000000 3 1 3 1 0.0000000000 -0.0000000000 Frozen wf local part of the dynamical matrix j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 1 -8.9730760331 0.0000000000 1 1 2 1 -4.4865380165 0.0000000000 1 1 3 1 -4.4865380165 0.0000000000 2 1 1 1 -4.4865380165 0.0000000000 2 1 2 1 -8.9730760331 0.0000000000 2 1 3 1 -4.4865380165 0.0000000000 3 1 1 1 -4.4865380165 0.0000000000 3 1 2 1 -4.4865380165 0.0000000000 3 1 3 1 -8.9730760331 0.0000000000 Frozen wf non-local part of the dynamical matrix j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 1 15.3995498891 0.0000000000 1 1 2 1 7.6997749445 0.0000000000 1 1 3 1 7.6997749445 0.0000000000 2 1 1 1 7.6997749445 0.0000000000 2 1 2 1 15.3995498891 0.0000000000 2 1 3 1 7.6997749445 0.0000000000 3 1 1 1 7.6997749445 0.0000000000 3 1 2 1 7.6997749445 0.0000000000 3 1 3 1 15.3995498891 0.0000000000 Frozen wf xc core (1) part of the dynamical matrix j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 1 -0.0574469233 0.0000000000 1 1 2 1 -0.0287234617 0.0000000000 1 1 3 1 -0.0287234617 0.0000000000 2 1 1 1 -0.0287234617 0.0000000000 2 1 2 1 -0.0574469233 0.0000000000 2 1 3 1 -0.0287234617 0.0000000000 3 1 1 1 -0.0287234617 0.0000000000 3 1 2 1 -0.0287234617 0.0000000000 3 1 3 1 -0.0574469233 0.0000000000 Frozen wf xc core (2) part of the dynamical matrix j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 1 -0.0783636511 0.0000000000 1 1 2 1 -0.0391818256 0.0000000000 1 1 3 1 -0.0391818256 0.0000000000 2 1 1 1 -0.0391818256 0.0000000000 2 1 2 1 -0.0783636511 0.0000000000 2 1 3 1 -0.0391818256 0.0000000000 3 1 1 1 -0.0391818256 0.0000000000 3 1 2 1 -0.0391818256 0.0000000000 3 1 3 1 -0.0783636511 0.0000000000 Frozen wf part of the piezoelectric tensor j1 j2 matrix element dir pert dir pert real part imaginary part 1 3 1 4 0.0000000000 0.0000000000 1 3 2 4 0.0000000000 0.0000000000 1 3 3 4 0.0000000000 0.0000000000 1 3 1 5 0.0000000000 0.0000000000 1 3 2 5 0.0000000000 0.0000000000 1 3 3 5 0.0000000000 0.0000000000 2 3 1 4 0.0000000000 0.0000000000 2 3 2 4 0.0000000000 0.0000000000 2 3 3 4 0.0000000000 0.0000000000 2 3 1 5 0.0000000000 0.0000000000 2 3 2 5 0.0000000000 0.0000000000 2 3 3 5 0.0000000000 0.0000000000 3 3 1 4 0.0000000000 0.0000000000 3 3 2 4 0.0000000000 0.0000000000 3 3 3 4 0.0000000000 0.0000000000 3 3 1 5 0.0000000000 0.0000000000 3 3 2 5 0.0000000000 0.0000000000 3 3 3 5 0.0000000000 0.0000000000 Frozen wf part of the Born Effective Charges j1 j2 matrix element dir pert dir pert real part imaginary part 1 3 1 1 0.0000000000 0.0000000000 1 3 2 1 0.0000000000 0.0000000000 1 3 3 1 0.0000000000 0.0000000000 2 3 1 1 0.0000000000 0.0000000000 2 3 2 1 0.0000000000 0.0000000000 2 3 3 1 0.0000000000 0.0000000000 3 3 1 1 0.0000000000 0.0000000000 3 3 2 1 0.0000000000 0.0000000000 3 3 3 1 0.0000000000 0.0000000000 Ewald part of the elastic tensor in cartesian coordinates j1 j2 matrix element dir pert dir pert real part imaginary part 1 4 1 4 -0.2924310040 0.0000000000 1 4 2 4 -0.4604139670 0.0000000000 1 4 3 4 -0.4604139670 0.0000000000 1 4 1 5 0.0000000000 0.0000000000 1 4 2 5 0.0000000000 0.0000000000 1 4 3 5 0.0000000000 0.0000000000 2 4 1 4 -0.4604139670 0.0000000000 2 4 2 4 -0.2924310040 0.0000000000 2 4 3 4 -0.4604139670 0.0000000000 2 4 1 5 0.0000000000 0.0000000000 2 4 2 5 0.0000000000 0.0000000000 2 4 3 5 0.0000000000 0.0000000000 3 4 1 4 -0.4604139670 0.0000000000 3 4 2 4 -0.4604139670 0.0000000000 3 4 3 4 -0.2924310040 0.0000000000 3 4 1 5 0.0000000000 0.0000000000 3 4 2 5 0.0000000000 0.0000000000 3 4 3 5 0.0000000000 0.0000000000 1 5 1 4 0.0000000000 0.0000000000 1 5 2 4 0.0000000000 0.0000000000 1 5 3 4 0.0000000000 0.0000000000 1 5 1 5 0.7528449711 0.0000000000 1 5 2 5 0.0000000000 0.0000000000 1 5 3 5 0.0000000000 0.0000000000 2 5 1 4 0.0000000000 0.0000000000 2 5 2 4 0.0000000000 0.0000000000 2 5 3 4 0.0000000000 0.0000000000 2 5 1 5 0.0000000000 0.0000000000 2 5 2 5 0.7528449711 0.0000000000 2 5 3 5 0.0000000000 0.0000000000 3 5 1 4 0.0000000000 0.0000000000 3 5 2 4 0.0000000000 0.0000000000 3 5 3 4 0.0000000000 0.0000000000 3 5 1 5 0.0000000000 0.0000000000 3 5 2 5 0.0000000000 0.0000000000 3 5 3 5 0.7528449711 0.0000000000 Ewald part of the internal strain coupling parameters (cartesian strain, reduced atomic coordinates) j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 4 -0.0000000000 0.0000000000 1 1 2 4 -0.0000000000 0.0000000000 1 1 3 4 0.0000000000 0.0000000000 1 1 1 5 0.0000000000 0.0000000000 1 1 2 5 -0.0000000000 0.0000000000 1 1 3 5 -0.0000000000 0.0000000000 2 1 1 4 0.0000000000 0.0000000000 2 1 2 4 -0.0000000000 0.0000000000 2 1 3 4 0.0000000000 0.0000000000 2 1 1 5 -0.0000000000 0.0000000000 2 1 2 5 0.0000000000 0.0000000000 2 1 3 5 -0.0000000000 0.0000000000 3 1 1 4 -0.0000000000 0.0000000000 3 1 2 4 0.0000000000 0.0000000000 3 1 3 4 0.0000000000 0.0000000000 3 1 1 5 -0.0000000000 0.0000000000 3 1 2 5 -0.0000000000 0.0000000000 3 1 3 5 0.0000000000 0.0000000000 Frozen wf local part of the elastic tensor in cartesian coordinates j1 j2 matrix element dir pert dir pert real part imaginary part 1 4 1 4 -0.3103194795 0.0000000000 1 4 2 4 -0.1431967658 0.0000000000 1 4 3 4 -0.1431967658 0.0000000000 1 4 1 5 0.0000000000 0.0000000000 1 4 2 5 0.0000000000 0.0000000000 1 4 3 5 -0.0000000000 0.0000000000 2 4 1 4 -0.1431967658 0.0000000000 2 4 2 4 -0.3103194795 0.0000000000 2 4 3 4 -0.1431967658 0.0000000000 2 4 1 5 0.0000000000 0.0000000000 2 4 2 5 0.0000000000 0.0000000000 2 4 3 5 -0.0000000000 0.0000000000 3 4 1 4 -0.1431967658 0.0000000000 3 4 2 4 -0.1431967658 0.0000000000 3 4 3 4 -0.3103194795 0.0000000000 3 4 1 5 0.0000000000 0.0000000000 3 4 2 5 0.0000000000 0.0000000000 3 4 3 5 0.0000000000 0.0000000000 1 5 1 4 0.0000000000 0.0000000000 1 5 2 4 0.0000000000 0.0000000000 1 5 3 4 0.0000000000 0.0000000000 1 5 1 5 -0.0941881997 0.0000000000 1 5 2 5 0.0000000000 0.0000000000 1 5 3 5 -0.0000000000 0.0000000000 2 5 1 4 0.0000000000 0.0000000000 2 5 2 4 0.0000000000 0.0000000000 2 5 3 4 0.0000000000 0.0000000000 2 5 1 5 0.0000000000 0.0000000000 2 5 2 5 -0.0941881997 0.0000000000 2 5 3 5 -0.0000000000 0.0000000000 3 5 1 4 -0.0000000000 0.0000000000 3 5 2 4 -0.0000000000 0.0000000000 3 5 3 4 0.0000000000 0.0000000000 3 5 1 5 -0.0000000000 0.0000000000 3 5 2 5 -0.0000000000 0.0000000000 3 5 3 5 -0.0941881997 0.0000000000 Frozen wf local part of the internal strain coupling parameters (cartesian strain, reduced atomic coordinates) j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 4 -0.0000000000 0.0000000000 1 1 2 4 0.0000000000 0.0000000000 1 1 3 4 0.0000000000 0.0000000000 1 1 1 5 0.0000000000 0.0000000000 1 1 2 5 -0.0000000000 0.0000000000 1 1 3 5 -0.0000000000 0.0000000000 2 1 1 4 0.0000000000 0.0000000000 2 1 2 4 -0.0000000000 0.0000000000 2 1 3 4 0.0000000000 0.0000000000 2 1 1 5 -0.0000000000 0.0000000000 2 1 2 5 -0.0000000000 0.0000000000 2 1 3 5 -0.0000000000 0.0000000000 3 1 1 4 0.0000000000 0.0000000000 3 1 2 4 0.0000000000 0.0000000000 3 1 3 4 -0.0000000000 0.0000000000 3 1 1 5 0.0000000000 0.0000000000 3 1 2 5 0.0000000000 0.0000000000 3 1 3 5 -0.0000000000 0.0000000000 Frozen wf nonlocal part of the elastic tensor in cartesian coordinates j1 j2 matrix element dir pert dir pert real part imaginary part 1 4 1 4 1.3478170686 0.0000000000 1 4 2 4 1.0881195697 0.0000000000 1 4 3 4 1.0881195697 0.0000000000 1 4 1 5 -0.0000000000 0.0000000000 1 4 2 5 -0.0000000000 0.0000000000 1 4 3 5 0.0000000000 0.0000000000 2 4 1 4 1.0881195697 0.0000000000 2 4 2 4 1.3478170686 0.0000000000 2 4 3 4 1.0881195697 0.0000000000 2 4 1 5 -0.0000000000 0.0000000000 2 4 2 5 -0.0000000000 0.0000000000 2 4 3 5 0.0000000000 0.0000000000 3 4 1 4 1.0881195697 0.0000000000 3 4 2 4 1.0881195697 0.0000000000 3 4 3 4 1.3478170686 0.0000000000 3 4 1 5 -0.0000000000 0.0000000000 3 4 2 5 -0.0000000000 0.0000000000 3 4 3 5 0.0000000000 0.0000000000 1 5 1 4 -0.0000000000 0.0000000000 1 5 2 4 -0.0000000000 0.0000000000 1 5 3 4 -0.0000000000 0.0000000000 1 5 1 5 0.2529336743 0.0000000000 1 5 2 5 0.0000000000 0.0000000000 1 5 3 5 0.0000000000 0.0000000000 2 5 1 4 -0.0000000000 0.0000000000 2 5 2 4 -0.0000000000 0.0000000000 2 5 3 4 -0.0000000000 0.0000000000 2 5 1 5 0.0000000000 0.0000000000 2 5 2 5 0.2529336743 0.0000000000 2 5 3 5 0.0000000000 0.0000000000 3 5 1 4 0.0000000000 0.0000000000 3 5 2 4 0.0000000000 0.0000000000 3 5 3 4 0.0000000000 0.0000000000 3 5 1 5 0.0000000000 0.0000000000 3 5 2 5 0.0000000000 0.0000000000 3 5 3 5 0.2529336743 0.0000000000 Frozen wf nonlocal part of the internal strain coupling parameters (cartesian strain, reduced atomic coordinates) j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 4 -0.0000000000 0.0000000000 1 1 2 4 -0.0000000000 0.0000000000 1 1 3 4 0.0000000000 0.0000000000 1 1 1 5 0.0000000000 0.0000000000 1 1 2 5 0.0000000000 0.0000000000 1 1 3 5 0.0000000000 0.0000000000 2 1 1 4 0.0000000000 0.0000000000 2 1 2 4 -0.0000000000 0.0000000000 2 1 3 4 0.0000000000 0.0000000000 2 1 1 5 0.0000000000 0.0000000000 2 1 2 5 0.0000000000 0.0000000000 2 1 3 5 -0.0000000000 0.0000000000 3 1 1 4 0.0000000000 0.0000000000 3 1 2 4 0.0000000000 0.0000000000 3 1 3 4 0.0000000000 0.0000000000 3 1 1 5 -0.0000000000 0.0000000000 3 1 2 5 0.0000000000 0.0000000000 3 1 3 5 0.0000000000 0.0000000000 Frozen wf xc part of the elastic tensor in cartesian coordinates j1 j2 matrix element dir pert dir pert real part imaginary part 1 4 1 4 -0.1260280882 0.0000000000 1 4 2 4 -0.1220439329 0.0000000000 1 4 3 4 -0.1220439329 0.0000000000 1 4 1 5 0.0000000000 0.0000000000 1 4 2 5 0.0000000000 0.0000000000 1 4 3 5 -0.0000000000 0.0000000000 2 4 1 4 -0.1220439329 0.0000000000 2 4 2 4 -0.1260280882 0.0000000000 2 4 3 4 -0.1220439329 0.0000000000 2 4 1 5 0.0000000000 0.0000000000 2 4 2 5 0.0000000000 0.0000000000 2 4 3 5 0.0000000000 0.0000000000 3 4 1 4 -0.1220439329 0.0000000000 3 4 2 4 -0.1220439329 0.0000000000 3 4 3 4 -0.1260280882 0.0000000000 3 4 1 5 0.0000000000 0.0000000000 3 4 2 5 0.0000000000 0.0000000000 3 4 3 5 0.0000000000 0.0000000000 1 5 1 4 0.0000000000 0.0000000000 1 5 2 4 0.0000000000 0.0000000000 1 5 3 4 0.0000000000 0.0000000000 1 5 1 5 -0.0043113401 0.0000000000 1 5 2 5 0.0000000000 0.0000000000 1 5 3 5 0.0000000000 0.0000000000 2 5 1 4 0.0000000000 0.0000000000 2 5 2 4 0.0000000000 0.0000000000 2 5 3 4 0.0000000000 0.0000000000 2 5 1 5 0.0000000000 0.0000000000 2 5 2 5 -0.0043113401 0.0000000000 2 5 3 5 -0.0000000000 0.0000000000 3 5 1 4 -0.0000000000 0.0000000000 3 5 2 4 -0.0000000000 0.0000000000 3 5 3 4 0.0000000000 0.0000000000 3 5 1 5 0.0000000000 0.0000000000 3 5 2 5 0.0000000000 0.0000000000 3 5 3 5 -0.0043113401 0.0000000000 Frozen wf xc part of the internal strain coupling parameters (cartesian strain, reduced atomic coordinates) j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 4 -0.0000000000 0.0000000000 1 1 2 4 0.0000000000 0.0000000000 1 1 3 4 0.0000000000 0.0000000000 1 1 1 5 0.0000000000 0.0000000000 1 1 2 5 0.0000000000 0.0000000000 1 1 3 5 -0.0000000000 0.0000000000 2 1 1 4 -0.0000000000 0.0000000000 2 1 2 4 0.0000000000 0.0000000000 2 1 3 4 0.0000000000 0.0000000000 2 1 1 5 0.0000000000 0.0000000000 2 1 2 5 -0.0000000000 0.0000000000 2 1 3 5 -0.0000000000 0.0000000000 3 1 1 4 -0.0000000000 0.0000000000 3 1 2 4 0.0000000000 0.0000000000 3 1 3 4 0.0000000000 0.0000000000 3 1 1 5 0.0000000000 0.0000000000 3 1 2 5 -0.0000000000 0.0000000000 3 1 3 5 -0.0000000000 0.0000000000 Frozen wf kinetic part of the elastic tensor in cartesian coordinates j1 j2 matrix element dir pert dir pert real part imaginary part 1 4 1 4 2.1523544605 0.0000000000 1 4 2 4 0.0112544256 0.0000000000 1 4 3 4 0.0112544256 0.0000000000 1 4 1 5 -0.0000000000 0.0000000000 1 4 2 5 -0.0000000000 0.0000000000 1 4 3 5 0.0000000000 0.0000000000 2 4 1 4 0.0112544256 0.0000000000 2 4 2 4 2.1523544605 0.0000000000 2 4 3 4 0.0112544256 0.0000000000 2 4 1 5 0.0000000000 0.0000000000 2 4 2 5 -0.0000000000 0.0000000000 2 4 3 5 0.0000000000 0.0000000000 3 4 1 4 0.0112544256 0.0000000000 3 4 2 4 0.0112544256 0.0000000000 3 4 3 4 2.1523544604 0.0000000000 3 4 1 5 0.0000000000 0.0000000000 3 4 2 5 -0.0000000000 0.0000000000 3 4 3 5 0.0000000000 0.0000000000 1 5 1 4 -0.0000000000 0.0000000000 1 5 2 4 0.0000000000 0.0000000000 1 5 3 4 0.0000000000 0.0000000000 1 5 1 5 1.0721233890 0.0000000000 1 5 2 5 0.0000000000 0.0000000000 1 5 3 5 -0.0000000000 0.0000000000 2 5 1 4 -0.0000000000 0.0000000000 2 5 2 4 -0.0000000000 0.0000000000 2 5 3 4 -0.0000000000 0.0000000000 2 5 1 5 0.0000000000 0.0000000000 2 5 2 5 1.0721233890 0.0000000000 2 5 3 5 -0.0000000000 0.0000000000 3 5 1 4 0.0000000000 0.0000000000 3 5 2 4 0.0000000000 0.0000000000 3 5 3 4 0.0000000000 0.0000000000 3 5 1 5 -0.0000000000 0.0000000000 3 5 2 5 -0.0000000000 0.0000000000 3 5 3 5 1.0721233890 0.0000000000 Frozen wf hartree part of the elastic tensor in cartesian coordinates j1 j2 matrix element dir pert dir pert real part imaginary part 1 4 1 4 -0.0002068048 0.0000000000 1 4 2 4 0.0036341725 0.0000000000 1 4 3 4 0.0036341725 0.0000000000 1 4 1 5 0.0000000000 0.0000000000 1 4 2 5 0.0000000000 0.0000000000 1 4 3 5 0.0000000000 0.0000000000 2 4 1 4 0.0036341725 0.0000000000 2 4 2 4 -0.0002068048 0.0000000000 2 4 3 4 0.0036341725 0.0000000000 2 4 1 5 -0.0000000000 0.0000000000 2 4 2 5 0.0000000000 0.0000000000 2 4 3 5 0.0000000000 0.0000000000 3 4 1 4 0.0036341725 0.0000000000 3 4 2 4 0.0036341725 0.0000000000 3 4 3 4 -0.0002068048 0.0000000000 3 4 1 5 -0.0000000000 0.0000000000 3 4 2 5 0.0000000000 0.0000000000 3 4 3 5 0.0000000000 0.0000000000 1 5 1 4 0.0000000000 0.0000000000 1 5 2 4 -0.0000000000 0.0000000000 1 5 3 4 -0.0000000000 0.0000000000 1 5 1 5 -0.0034273677 0.0000000000 1 5 2 5 -0.0000000000 0.0000000000 1 5 3 5 0.0000000000 0.0000000000 2 5 1 4 0.0000000000 0.0000000000 2 5 2 4 0.0000000000 0.0000000000 2 5 3 4 0.0000000000 0.0000000000 2 5 1 5 -0.0000000000 0.0000000000 2 5 2 5 -0.0034273677 0.0000000000 2 5 3 5 0.0000000000 0.0000000000 3 5 1 4 0.0000000000 0.0000000000 3 5 2 4 0.0000000000 0.0000000000 3 5 3 4 0.0000000000 0.0000000000 3 5 1 5 0.0000000000 0.0000000000 3 5 2 5 0.0000000000 0.0000000000 3 5 3 5 -0.0034273677 0.0000000000 Psp core part of the elastic tensor in cartesian coordinates j1 j2 matrix element dir pert dir pert real part imaginary part 1 4 1 4 0.0346410355 0.0000000000 1 4 2 4 0.0346410355 0.0000000000 1 4 3 4 0.0346410355 0.0000000000 1 4 1 5 0.0000000000 0.0000000000 1 4 2 5 0.0000000000 0.0000000000 1 4 3 5 0.0000000000 0.0000000000 2 4 1 4 0.0346410355 0.0000000000 2 4 2 4 0.0346410355 0.0000000000 2 4 3 4 0.0346410355 0.0000000000 2 4 1 5 0.0000000000 0.0000000000 2 4 2 5 0.0000000000 0.0000000000 2 4 3 5 0.0000000000 0.0000000000 3 4 1 4 0.0346410355 0.0000000000 3 4 2 4 0.0346410355 0.0000000000 3 4 3 4 0.0346410355 0.0000000000 3 4 1 5 0.0000000000 0.0000000000 3 4 2 5 0.0000000000 0.0000000000 3 4 3 5 0.0000000000 0.0000000000 1 5 1 4 0.0000000000 0.0000000000 1 5 2 4 0.0000000000 0.0000000000 1 5 3 4 0.0000000000 0.0000000000 1 5 1 5 0.0000000000 0.0000000000 1 5 2 5 0.0000000000 0.0000000000 1 5 3 5 0.0000000000 0.0000000000 2 5 1 4 0.0000000000 0.0000000000 2 5 2 4 0.0000000000 0.0000000000 2 5 3 4 0.0000000000 0.0000000000 2 5 1 5 0.0000000000 0.0000000000 2 5 2 5 0.0000000000 0.0000000000 2 5 3 5 0.0000000000 0.0000000000 3 5 1 4 0.0000000000 0.0000000000 3 5 2 4 0.0000000000 0.0000000000 3 5 3 4 0.0000000000 0.0000000000 3 5 1 5 0.0000000000 0.0000000000 3 5 2 5 0.0000000000 0.0000000000 3 5 3 5 0.0000000000 0.0000000000 Non-stationary local part of the 2-order matrix j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 1 6.6023993969 0.0000000000 1 1 2 1 0.0000000000 0.0000000000 1 1 3 1 0.0000000000 0.0000000000 1 1 1 4 0.0000000000 0.0000000000 1 1 2 4 0.0000000000 0.0000000000 1 1 3 4 -0.0000000000 0.0000000000 1 1 1 5 0.0000000000 0.0000000000 1 1 2 5 -0.0000000000 0.0000000000 1 1 3 5 -0.0000000000 0.0000000000 2 1 1 1 3.3011996984 0.0000000000 2 1 2 1 0.0000000000 0.0000000000 2 1 3 1 0.0000000000 0.0000000000 2 1 1 4 0.0000000000 0.0000000000 2 1 2 4 -0.0000000000 0.0000000000 2 1 3 4 0.0000000000 0.0000000000 2 1 1 5 -0.0000000000 0.0000000000 2 1 2 5 -0.0000000000 0.0000000000 2 1 3 5 -0.0000000000 0.0000000000 3 1 1 1 3.3011996984 0.0000000000 3 1 2 1 0.0000000000 0.0000000000 3 1 3 1 0.0000000000 0.0000000000 3 1 1 4 0.0000000000 0.0000000000 3 1 2 4 -0.0000000000 0.0000000000 3 1 3 4 0.0000000000 0.0000000000 3 1 1 5 0.0000000000 0.0000000000 3 1 2 5 -0.0000000000 0.0000000000 3 1 3 5 -0.0000000000 0.0000000000 1 4 1 1 0.0000000000 0.0000000000 1 4 2 1 0.0000000000 0.0000000000 1 4 3 1 0.0000000000 0.0000000000 1 4 1 4 0.6056796725 0.0000000000 1 4 2 4 -0.2901320993 0.0000000000 1 4 3 4 -0.2900971235 0.0000000000 1 4 1 5 0.0000000000 0.0000000000 1 4 2 5 0.0000000001 0.0000000000 1 4 3 5 0.0000000001 0.0000000000 2 4 1 1 0.0000000000 0.0000000000 2 4 2 1 0.0000000000 0.0000000000 2 4 3 1 0.0000000000 0.0000000000 2 4 1 4 -0.2901204856 0.0000000000 2 4 2 4 0.6057028974 0.0000000000 2 4 3 4 -0.2900971235 0.0000000000 2 4 1 5 0.0000000000 0.0000000000 2 4 2 5 0.0000000001 0.0000000000 2 4 3 5 0.0000000001 0.0000000000 3 4 1 1 0.0000000000 0.0000000000 3 4 2 1 0.0000000000 0.0000000000 3 4 3 1 0.0000000000 0.0000000000 3 4 1 4 -0.2901204856 0.0000000000 3 4 2 4 -0.2901320993 0.0000000000 3 4 3 4 0.6056329518 0.0000000000 3 4 1 5 0.0000000000 0.0000000000 3 4 2 5 0.0000000001 0.0000000000 3 4 3 5 0.0000000001 0.0000000000 1 5 1 1 0.0000000000 0.0000000000 1 5 2 1 0.0000000000 0.0000000000 1 5 3 1 0.0000000000 0.0000000000 1 5 1 4 -0.0000000000 0.0000000000 1 5 2 4 -0.0000000000 0.0000000000 1 5 3 4 0.0000000000 0.0000000000 1 5 1 5 -0.9114787727 0.0000000000 1 5 2 5 0.0000000000 0.0000000000 1 5 3 5 -0.0000000000 0.0000000000 2 5 1 1 0.0000000000 0.0000000000 2 5 2 1 0.0000000000 0.0000000000 2 5 3 1 0.0000000000 0.0000000000 2 5 1 4 -0.0000000000 0.0000000000 2 5 2 4 -0.0000000000 0.0000000000 2 5 3 4 0.0000000000 0.0000000000 2 5 1 5 0.0000000000 0.0000000000 2 5 2 5 -0.9114798876 0.0000000000 2 5 3 5 -0.0000000000 0.0000000000 3 5 1 1 0.0000000000 0.0000000000 3 5 2 1 0.0000000000 0.0000000000 3 5 3 1 0.0000000000 0.0000000000 3 5 1 4 0.0000000000 0.0000000000 3 5 2 4 0.0000000000 0.0000000000 3 5 3 4 -0.0000000000 0.0000000000 3 5 1 5 -0.0000000000 0.0000000000 3 5 2 5 -0.0000000000 0.0000000000 3 5 3 5 -0.9114764240 0.0000000000 Non-stationary non-local part of the 2nd-order matrix j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 1 -13.3077373111 -0.0000000008 1 1 2 1 0.0000000000 0.0000000000 1 1 3 1 0.0000000000 0.0000000000 1 1 1 4 0.0000000000 0.0000000000 1 1 2 4 0.0000000000 0.0000000000 1 1 3 4 0.0000000000 0.0000000000 1 1 1 5 0.0000000000 0.0000000000 1 1 2 5 0.0000000000 0.0000000000 1 1 3 5 0.0000000000 0.0000000000 2 1 1 1 -6.6538686555 -0.0000000004 2 1 2 1 0.0000000000 0.0000000000 2 1 3 1 0.0000000000 0.0000000000 2 1 1 4 0.0000000000 0.0000000000 2 1 2 4 0.0000000000 0.0000000000 2 1 3 4 0.0000000000 0.0000000000 2 1 1 5 0.0000000000 0.0000000000 2 1 2 5 0.0000000000 0.0000000000 2 1 3 5 0.0000000000 0.0000000000 3 1 1 1 -6.6538686555 -0.0000000004 3 1 2 1 0.0000000000 0.0000000000 3 1 3 1 0.0000000000 0.0000000000 3 1 1 4 0.0000000000 0.0000000000 3 1 2 4 0.0000000000 0.0000000000 3 1 3 4 0.0000000000 0.0000000000 3 1 1 5 0.0000000000 0.0000000000 3 1 2 5 0.0000000000 0.0000000000 3 1 3 5 0.0000000000 0.0000000000 1 4 1 1 0.0000000000 0.0000000000 1 4 2 1 0.0000000000 0.0000000000 1 4 3 1 0.0000000000 0.0000000000 1 4 1 4 -3.3088157380 0.0000000000 1 4 2 4 1.5281851134 0.0000000000 1 4 3 4 1.5281406078 0.0000000000 1 4 1 5 -0.0000000001 0.0000000000 1 4 2 5 -0.0000000003 0.0000000000 1 4 3 5 -0.0000000003 0.0000000000 2 4 1 1 0.0000000000 0.0000000000 2 4 2 1 0.0000000000 0.0000000000 2 4 3 1 0.0000000000 0.0000000000 2 4 1 4 1.5281703335 0.0000000000 2 4 2 4 -3.3088452802 0.0000000000 2 4 3 4 1.5281406078 0.0000000000 2 4 1 5 -0.0000000000 0.0000000000 2 4 2 5 -0.0000000003 0.0000000000 2 4 3 5 -0.0000000003 0.0000000000 3 4 1 1 0.0000000000 0.0000000000 3 4 2 1 0.0000000000 0.0000000000 3 4 3 1 0.0000000000 0.0000000000 3 4 1 4 1.5281703335 0.0000000000 3 4 2 4 1.5281851134 0.0000000000 3 4 3 4 -3.3087563147 0.0000000000 3 4 1 5 -0.0000000000 0.0000000000 3 4 2 5 -0.0000000003 0.0000000000 3 4 3 5 -0.0000000003 0.0000000000 1 5 1 1 0.0000000000 0.0000000000 1 5 2 1 0.0000000000 0.0000000000 1 5 3 1 0.0000000000 0.0000000000 1 5 1 4 -0.0000000000 0.0000000000 1 5 2 4 -0.0000000000 0.0000000000 1 5 3 4 0.0000000000 0.0000000000 1 5 1 5 -4.6672039738 0.0000000000 1 5 2 5 0.0000000000 0.0000000000 1 5 3 5 0.0000000000 0.0000000000 2 5 1 1 0.0000000000 0.0000000000 2 5 2 1 0.0000000000 0.0000000000 2 5 3 1 0.0000000000 0.0000000000 2 5 1 4 0.0000000000 0.0000000000 2 5 2 4 -0.0000000000 0.0000000000 2 5 3 4 -0.0000000000 0.0000000000 2 5 1 5 0.0000000000 0.0000000000 2 5 2 5 -4.6672027934 0.0000000000 2 5 3 5 0.0000000000 0.0000000000 3 5 1 1 0.0000000000 0.0000000000 3 5 2 1 0.0000000000 0.0000000000 3 5 3 1 0.0000000000 0.0000000000 3 5 1 4 0.0000000000 0.0000000000 3 5 2 4 -0.0000000000 0.0000000000 3 5 3 4 0.0000000000 0.0000000000 3 5 1 5 0.0000000000 0.0000000000 3 5 2 5 0.0000000000 0.0000000000 3 5 3 5 -4.6672063331 0.0000000000 PAW: Non-stationary WF-overlap part of the 2nd-order matrix j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 1 0.4399770765 0.0000000200 1 1 2 1 0.0000000000 0.0000000000 1 1 3 1 0.0000000000 0.0000000000 1 1 1 4 0.0000000000 0.0000000000 1 1 2 4 0.0000000000 0.0000000000 1 1 3 4 0.0000000000 0.0000000000 1 1 1 5 0.0000000000 0.0000000000 1 1 2 5 0.0000000000 0.0000000000 1 1 3 5 0.0000000000 0.0000000000 2 1 1 1 0.2199885383 0.0000000100 2 1 2 1 0.0000000000 0.0000000000 2 1 3 1 0.0000000000 0.0000000000 2 1 1 4 0.0000000000 0.0000000000 2 1 2 4 0.0000000000 0.0000000000 2 1 3 4 0.0000000000 0.0000000000 2 1 1 5 0.0000000000 0.0000000000 2 1 2 5 0.0000000000 0.0000000000 2 1 3 5 0.0000000000 0.0000000000 3 1 1 1 0.2199885383 0.0000000100 3 1 2 1 0.0000000000 0.0000000000 3 1 3 1 0.0000000000 0.0000000000 3 1 1 4 0.0000000000 0.0000000000 3 1 2 4 0.0000000000 0.0000000000 3 1 3 4 0.0000000000 0.0000000000 3 1 1 5 0.0000000000 0.0000000000 3 1 2 5 0.0000000000 0.0000000000 3 1 3 5 0.0000000000 0.0000000000 1 4 1 1 0.0000000000 0.0000000000 1 4 2 1 0.0000000000 0.0000000000 1 4 3 1 0.0000000000 0.0000000000 1 4 1 4 0.2042434586 0.0000000000 1 4 2 4 0.1920707854 0.0000000000 1 4 3 4 0.1920713250 0.0000000000 1 4 1 5 0.0000000000 0.0000000000 1 4 2 5 -0.0000000000 0.0000000000 1 4 3 5 -0.0000000000 0.0000000000 2 4 1 1 0.0000000000 0.0000000000 2 4 2 1 0.0000000000 0.0000000000 2 4 3 1 0.0000000000 0.0000000000 2 4 1 4 0.1920709642 0.0000000000 2 4 2 4 0.2042438215 0.0000000000 2 4 3 4 0.1920713250 0.0000000000 2 4 1 5 0.0000000000 0.0000000000 2 4 2 5 -0.0000000000 0.0000000000 2 4 3 5 -0.0000000000 0.0000000000 3 4 1 1 0.0000000000 0.0000000000 3 4 2 1 0.0000000000 0.0000000000 3 4 3 1 0.0000000000 0.0000000000 3 4 1 4 0.1920709642 0.0000000000 3 4 2 4 0.1920707854 0.0000000000 3 4 3 4 0.2042427294 0.0000000000 3 4 1 5 0.0000000000 0.0000000000 3 4 2 5 -0.0000000000 0.0000000000 3 4 3 5 -0.0000000000 0.0000000000 1 5 1 1 0.0000000000 0.0000000000 1 5 2 1 0.0000000000 0.0000000000 1 5 3 1 0.0000000000 0.0000000000 1 5 1 4 0.0000000000 0.0000000000 1 5 2 4 0.0000000000 0.0000000000 1 5 3 4 0.0000000000 0.0000000000 1 5 1 5 -0.0263875138 0.0000000000 1 5 2 5 0.0000000000 0.0000000000 1 5 3 5 0.0000000000 0.0000000000 2 5 1 1 0.0000000000 0.0000000000 2 5 2 1 0.0000000000 0.0000000000 2 5 3 1 0.0000000000 0.0000000000 2 5 1 4 -0.0000000000 0.0000000000 2 5 2 4 0.0000000000 0.0000000000 2 5 3 4 -0.0000000000 0.0000000000 2 5 1 5 -0.0000000000 0.0000000000 2 5 2 5 -0.0263875323 0.0000000000 2 5 3 5 -0.0000000000 0.0000000000 3 5 1 1 0.0000000000 0.0000000000 3 5 2 1 0.0000000000 0.0000000000 3 5 3 1 0.0000000000 0.0000000000 3 5 1 4 0.0000000000 0.0000000000 3 5 2 4 -0.0000000000 0.0000000000 3 5 3 4 -0.0000000000 0.0000000000 3 5 1 5 0.0000000000 0.0000000000 3 5 2 5 0.0000000000 0.0000000000 3 5 3 5 -0.0263874742 0.0000000000 2nd-order matrix (non-cartesian coordinates, masses not included, asr not included ) cartesian coordinates for strain terms (1/ucvol factor for elastic tensor components not included) j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 1 0.0253024438 0.0000000000 1 1 2 1 0.0126512219 0.0000000000 1 1 3 1 0.0126512219 0.0000000000 1 1 2 3 0.0000000000 0.0000000000 1 1 3 3 0.0000000000 0.0000000000 1 1 1 4 -0.0000000000 0.0000000000 1 1 2 4 0.0000000000 0.0000000000 1 1 3 4 0.0000000000 0.0000000000 1 1 1 5 0.0000000000 0.0000000000 1 1 2 5 -0.0000000000 0.0000000000 1 1 3 5 -0.0000000000 0.0000000000 2 1 1 1 0.0126512219 0.0000000000 2 1 2 1 0.0253024438 0.0000000000 2 1 3 1 0.0126512219 0.0000000000 2 1 1 3 0.0000000000 0.0000000000 2 1 3 3 0.0000000000 0.0000000000 2 1 1 4 0.0000000000 0.0000000000 2 1 2 4 0.0000000000 0.0000000000 2 1 3 4 0.0000000000 0.0000000000 2 1 1 5 0.0000000000 0.0000000000 2 1 2 5 -0.0000000000 0.0000000000 2 1 3 5 -0.0000000000 0.0000000000 3 1 1 1 0.0126512219 0.0000000000 3 1 2 1 0.0126512219 0.0000000000 3 1 3 1 0.0253024438 0.0000000000 3 1 1 3 0.0000000000 0.0000000000 3 1 2 3 0.0000000000 0.0000000000 3 1 1 4 0.0000000000 0.0000000000 3 1 2 4 0.0000000000 0.0000000000 3 1 3 4 0.0000000000 0.0000000000 3 1 1 5 0.0000000000 0.0000000000 3 1 2 5 -0.0000000000 0.0000000000 3 1 3 5 -0.0000000000 0.0000000000 1 3 2 1 0.0000000000 0.0000000000 1 3 3 1 0.0000000000 0.0000000000 2 3 1 1 0.0000000000 0.0000000000 2 3 3 1 0.0000000000 0.0000000000 3 3 1 1 0.0000000000 0.0000000000 3 3 2 1 0.0000000000 0.0000000000 1 4 1 4 0.3069345813 0.0000000000 1 4 2 4 1.8421183370 0.0000000000 1 4 3 4 1.8421093468 0.0000000000 1 4 1 5 -0.0000000000 0.0000000000 1 4 2 5 -0.0000000002 0.0000000000 1 4 3 5 -0.0000000002 0.0000000000 2 4 1 4 1.8421153497 0.0000000000 2 4 2 4 0.3069286268 0.0000000000 2 4 3 4 1.8421093468 0.0000000000 2 4 1 5 -0.0000000000 0.0000000000 2 4 2 5 -0.0000000002 0.0000000000 2 4 3 5 -0.0000000002 0.0000000000 3 4 1 4 1.8421153497 0.0000000000 3 4 2 4 1.8421183370 0.0000000000 3 4 3 4 0.3069465546 0.0000000000 3 4 1 5 -0.0000000000 0.0000000000 3 4 2 5 -0.0000000002 0.0000000000 3 4 3 5 -0.0000000002 0.0000000000 1 5 1 4 -0.0000000000 0.0000000000 1 5 2 4 0.0000000000 0.0000000000 1 5 3 4 0.0000000000 0.0000000000 1 5 1 5 -3.6290951335 0.0000000000 1 5 2 5 0.0000000000 0.0000000000 1 5 3 5 0.0000000000 0.0000000000 2 5 1 4 -0.0000000000 0.0000000000 2 5 2 4 -0.0000000000 0.0000000000 2 5 3 4 0.0000000000 0.0000000000 2 5 1 5 0.0000000000 0.0000000000 2 5 2 5 -3.6290950864 0.0000000000 2 5 3 5 0.0000000000 0.0000000000 3 5 1 4 0.0000000000 0.0000000000 3 5 2 4 0.0000000000 0.0000000000 3 5 3 4 0.0000000000 0.0000000000 3 5 1 5 0.0000000000 0.0000000000 3 5 2 5 0.0000000000 0.0000000000 3 5 3 5 -3.6290951044 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 0.0000000000 0.0000000000 1 1 2 1 0.0000000000 0.0000000000 1 1 3 1 0.0000000000 0.0000000000 2 1 1 1 0.0000000000 0.0000000000 2 1 2 1 0.0000000000 0.0000000000 2 1 3 1 0.0000000000 0.0000000000 3 1 1 1 0.0000000000 0.0000000000 3 1 2 1 0.0000000000 0.0000000000 3 1 3 1 0.0000000000 0.0000000000 Rigid-atom elastic tensor , in cartesian coordinates, j1 j2 matrix element dir pert dir pert real part imaginary part 1 4 1 4 0.0067408352 0.0000000000 1 4 2 4 0.0404562302 0.0000000000 1 4 3 4 0.0404560328 0.0000000000 1 4 1 5 -0.0000000000 0.0000000000 1 4 2 5 -0.0000000000 0.0000000000 1 4 3 5 -0.0000000000 0.0000000000 2 4 1 4 0.0404561646 0.0000000000 2 4 2 4 0.0067407044 0.0000000000 2 4 3 4 0.0404560328 0.0000000000 2 4 1 5 -0.0000000000 0.0000000000 2 4 2 5 -0.0000000000 0.0000000000 2 4 3 5 -0.0000000000 0.0000000000 3 4 1 4 0.0404561646 0.0000000000 3 4 2 4 0.0404562302 0.0000000000 3 4 3 4 0.0067410981 0.0000000000 3 4 1 5 -0.0000000000 0.0000000000 3 4 2 5 -0.0000000000 0.0000000000 3 4 3 5 -0.0000000000 0.0000000000 1 5 1 4 -0.0000000000 0.0000000000 1 5 2 4 0.0000000000 0.0000000000 1 5 3 4 0.0000000000 0.0000000000 1 5 1 5 -0.0797014531 0.0000000000 1 5 2 5 0.0000000000 0.0000000000 1 5 3 5 0.0000000000 0.0000000000 2 5 1 4 -0.0000000000 0.0000000000 2 5 2 4 -0.0000000000 0.0000000000 2 5 3 4 0.0000000000 0.0000000000 2 5 1 5 0.0000000000 0.0000000000 2 5 2 5 -0.0797014521 0.0000000000 2 5 3 5 0.0000000000 0.0000000000 3 5 1 4 0.0000000000 0.0000000000 3 5 2 4 0.0000000000 0.0000000000 3 5 3 4 0.0000000000 0.0000000000 3 5 1 5 0.0000000000 0.0000000000 3 5 2 5 0.0000000000 0.0000000000 3 5 3 5 -0.0797014524 0.0000000000 Internal strain coupling parameters, in cartesian coordinates, zero average net force deriv. has been imposed j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 4 -0.0000000000 0.0000000000 1 1 2 4 -0.0000000000 0.0000000000 1 1 3 4 -0.0000000000 0.0000000000 1 1 1 5 -0.0000000000 0.0000000000 1 1 2 5 -0.0000000000 0.0000000000 1 1 3 5 -0.0000000000 0.0000000000 2 1 1 4 -0.0000000000 0.0000000000 2 1 2 4 -0.0000000000 0.0000000000 2 1 3 4 -0.0000000000 0.0000000000 2 1 1 5 -0.0000000000 0.0000000000 2 1 2 5 -0.0000000000 0.0000000000 2 1 3 5 -0.0000000000 0.0000000000 3 1 1 4 -0.0000000000 0.0000000000 3 1 2 4 -0.0000000000 0.0000000000 3 1 3 4 -0.0000000000 0.0000000000 3 1 1 5 -0.0000000000 0.0000000000 3 1 2 5 -0.0000000000 0.0000000000 3 1 3 5 -0.0000000000 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 Phonon frequencies in cm-1 : - 0.000000E+00 0.000000E+00 0.000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 5.6684462775E+00 5.6684462775E+00 5.6684462775E+00 Bohr amu 2.69815390E+01 boxcutmin 2.20000000E+00 bxctmindg 2.20000000E+00 ecut 1.50000000E+01 Hartree ecutsm 5.00000000E-01 Hartree etotal1 -1.9086022471E+00 etotal2 -1.9086022471E+00 etotal3 -1.9082820159E+00 etotal4 -1.9089255967E+00 etotal5 -1.9079647930E+00 etotal6 -1.9092521528E+00 etotal12 -3.6793062197E+00 etotal13 -3.6356997641E+00 fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart4 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart5 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart6 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 - fftalg 312 getwfk1 0 getwfk2 1 getwfk3 1 getwfk4 1 getwfk5 1 getwfk6 1 getwfk12 1 getwfk13 1 iscf1 17 iscf2 17 iscf3 17 iscf4 17 iscf5 17 iscf6 17 iscf12 7 iscf13 7 ixc 7 jdtset 1 2 3 4 5 6 12 13 kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 kpt3 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 kpt4 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 kpt5 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 kpt6 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 kpt12 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 kpt13 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 kptopt1 1 kptopt2 1 kptopt3 1 kptopt4 1 kptopt5 1 kptopt6 1 kptopt12 3 kptopt13 3 kptrlatt1 2 -2 2 -2 2 2 -2 -2 2 kptrlatt2 2 -2 2 -2 2 2 -2 -2 2 kptrlatt3 2 -2 2 -2 2 2 -2 -2 2 kptrlatt4 2 2 -2 -2 2 2 2 -2 2 kptrlatt5 2 -2 2 -2 2 2 -2 -2 2 kptrlatt6 2 2 -2 -2 2 2 2 -2 2 kptrlatt12 2 -2 2 -2 2 2 -2 -2 2 kptrlatt13 2 -2 2 -2 2 2 -2 -2 2 kptrlen1 1.13368926E+01 kptrlen2 1.13368926E+01 kptrlen3 1.13312241E+01 kptrlen4 1.13368940E+01 kptrlen5 1.13255557E+01 kptrlen6 1.13368982E+01 kptrlen12 1.13368926E+01 kptrlen13 1.13368926E+01 P mkmem1 2 P mkmem2 2 P mkmem3 6 P mkmem4 6 P mkmem5 6 P mkmem6 6 P mkmem12 32 P mkmem13 32 P mkqmem1 2 P mkqmem2 2 P mkqmem3 6 P mkqmem4 6 P mkqmem5 6 P mkqmem6 6 P mkqmem12 32 P mkqmem13 32 P mk1mem1 2 P mk1mem2 2 P mk1mem3 6 P mk1mem4 6 P mk1mem5 6 P mk1mem6 6 P mk1mem12 32 P mk1mem13 32 natom 1 nband1 6 nband2 6 nband3 6 nband4 6 nband5 6 nband6 6 nband12 6 nband13 6 nbdbuf1 0 nbdbuf2 0 nbdbuf3 0 nbdbuf4 0 nbdbuf5 0 nbdbuf6 0 nbdbuf12 2 nbdbuf13 2 ndtset 8 ngfft 16 16 16 ngfftdg 18 18 18 nkpt1 2 nkpt2 2 nkpt3 6 nkpt4 6 nkpt5 6 nkpt6 6 nkpt12 32 nkpt13 32 nline1 20 nline2 4 nline3 4 nline4 4 nline5 4 nline6 4 nline12 4 nline13 4 nqpt1 0 nqpt2 0 nqpt3 0 nqpt4 0 nqpt5 0 nqpt6 0 nqpt12 1 nqpt13 1 nstep 200 nsym1 48 nsym2 48 nsym3 8 nsym4 8 nsym5 8 nsym6 8 nsym12 48 nsym13 48 ntypat 1 occ1 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ2 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ3 2.000000 1.381649 0.000000 0.000000 0.000000 0.000000 2.000000 1.304382 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.340825 0.000000 0.000000 0.000000 0.000000 2.000000 1.316159 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ4 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.283704 0.000000 0.000000 0.000000 0.000000 2.000000 1.326229 0.000000 0.000000 0.000000 0.000000 2.000000 1.350828 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.362182 0.000000 0.000000 0.000000 0.000000 occ5 2.000000 1.428431 0.000000 0.000000 0.000000 0.000000 2.000000 1.275425 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.348730 0.000000 0.000000 0.000000 0.000000 2.000000 1.299342 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ6 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.232999 0.000000 0.000000 0.000000 0.000000 2.000000 1.319503 0.000000 0.000000 0.000000 0.000000 2.000000 1.368582 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.390832 0.000000 0.000000 0.000000 0.000000 occ12 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ13 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 1.333333 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occopt 3 optdriver1 0 optdriver2 0 optdriver3 0 optdriver4 0 optdriver5 0 optdriver6 0 optdriver12 1 optdriver13 1 pawecutdg 2.00000000E+01 Hartree prtden 0 prteig 0 prtpot1 0 prtpot2 0 prtpot3 0 prtpot4 0 prtpot5 0 prtpot6 0 prtpot12 1 prtpot13 1 prtvol 10 prtwf1 1 prtwf2 0 prtwf3 0 prtwf4 0 prtwf5 0 prtwf6 0 prtwf12 0 prtwf13 0 rfphon1 0 rfphon2 0 rfphon3 0 rfphon4 0 rfphon5 0 rfphon6 0 rfphon12 1 rfphon13 1 rfstrs1 0 rfstrs2 0 rfstrs3 0 rfstrs4 0 rfstrs5 0 rfstrs6 0 rfstrs12 3 rfstrs13 3 rprim1 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 rprim2 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 rprim3 -2.5000000000E-04 5.0000000000E-01 4.9975000000E-01 5.0000000000E-01 -2.5000000000E-04 4.9975000000E-01 4.9975000000E-01 4.9975000000E-01 0.0000000000E+00 rprim4 2.5000000000E-04 5.0000000000E-01 5.0025000000E-01 5.0000000000E-01 2.5000000000E-04 5.0025000000E-01 5.0025000000E-01 5.0025000000E-01 0.0000000000E+00 rprim5 -5.0000000000E-04 5.0000000000E-01 4.9950000000E-01 5.0000000000E-01 -5.0000000000E-04 4.9950000000E-01 4.9950000000E-01 4.9950000000E-01 0.0000000000E+00 rprim6 5.0000000000E-04 5.0000000000E-01 5.0050000000E-01 5.0000000000E-01 5.0000000000E-04 5.0050000000E-01 5.0050000000E-01 5.0050000000E-01 0.0000000000E+00 rprim12 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 rprim13 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 shiftk1 5.00000000E-01 5.00000000E-01 5.00000000E-01 shiftk2 5.00000000E-01 5.00000000E-01 5.00000000E-01 shiftk3 5.00000000E-01 5.00000000E-01 5.00000000E-01 shiftk4 -5.00000000E-01 5.00000000E-01 5.00000000E-01 shiftk5 5.00000000E-01 5.00000000E-01 5.00000000E-01 shiftk6 -5.00000000E-01 5.00000000E-01 5.00000000E-01 shiftk12 5.00000000E-01 5.00000000E-01 5.00000000E-01 shiftk13 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup1 225 spgroup2 225 spgroup3 71 spgroup4 71 spgroup5 71 spgroup6 71 spgroup12 225 spgroup13 225 strten1 -1.4133465680E-02 -1.4133465680E-02 -1.4133465680E-02 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 -1.4133465721E-02 -1.4133465721E-02 -1.4133465721E-02 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten3 -1.4160388220E-02 -1.4160388220E-02 -1.4144636419E-02 0.0000000000E+00 0.0000000000E+00 8.0049797991E-05 strten4 -1.4105934087E-02 -1.4105934087E-02 -1.4123761213E-02 0.0000000000E+00 0.0000000000E+00 -8.1413970788E-05 strten5 -1.4186636249E-02 -1.4186636249E-02 -1.4157397901E-02 0.0000000000E+00 0.0000000000E+00 1.5834195239E-04 strten6 -1.4077854473E-02 -1.4077854473E-02 -1.4115375580E-02 0.0000000000E+00 0.0000000000E+00 -1.6373980911E-04 strten12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symafm1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm3 1 1 1 1 1 1 1 1 symafm4 1 1 1 1 1 1 1 1 symafm5 1 1 1 1 1 1 1 1 symafm6 1 1 1 1 1 1 1 1 symafm12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symrel1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0 0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1 0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 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1.00000000E-08 tolvrs13 1.00000000E-08 tolwfr1 1.00000000E-18 tolwfr2 0.00000000E+00 tolwfr3 0.00000000E+00 tolwfr4 0.00000000E+00 tolwfr5 0.00000000E+00 tolwfr6 0.00000000E+00 tolwfr12 0.00000000E+00 tolwfr13 0.00000000E+00 tsmear 5.00000000E-03 Hartree typat 1 usexcnhat1 1 usexcnhat2 1 usexcnhat3 1 usexcnhat4 1 usexcnhat5 1 usexcnhat6 1 usexcnhat12 1 usexcnhat13 0 useylm 1 wtk1 0.75000 0.25000 wtk2 0.75000 0.25000 wtk3 0.12500 0.12500 0.12500 0.25000 0.25000 0.12500 wtk4 0.12500 0.12500 0.25000 0.25000 0.12500 0.12500 wtk5 0.12500 0.12500 0.12500 0.25000 0.25000 0.12500 wtk6 0.12500 0.12500 0.25000 0.25000 0.12500 0.12500 wtk12 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 wtk13 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 znucl 13.00000 ================================================================================ - 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] Metric tensor formulation of strain in density-functional perturbation theory, - D. R. Hamann, X. Wu, K. M. Rabe, and D. Vanderbilt, Phys. Rev. B71, 035117 (2005). - Comment: Non-vanishing rfstrs. Strong suggestion to cite this paper in your publications. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2005 - - [3] 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 - - [4] 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 - - [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= 6.0 wall= 6.2 ================================================================================ Calculation completed. .Delivered 53 WARNINGs and 59 COMMENTs to log file. +Overall time at end (sec) : cpu= 6.0 wall= 6.2