scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/v7/Refs/t96.abo

15962 lines
829 KiB
Plaintext
Raw Permalink Blame History

.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 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 : Fri 13 Sep 2024.
- ( at 19h13 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v7_t96/t96.abi
- output file -> t96.abo
- root for input files -> t96i
- root for output files -> t96o
DATASET 1 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 30 mpssoang = 2 mqgrid = 3001
natom = 4 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 1 ntypat = 2
occopt = 7 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 2
mpw = 432 nfft = 9720 nkpt = 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 9720
================================================================================
P This job should need less than 5.908 Mbytes of memory.
P Max. in main chain + fourwf.f
P 9 blocks of mpw integer numbers, for 0.015 Mbytes.
P 97 blocks of mpw real(dp) numbers, for 0.320 Mbytes.
P 2 blocks of nfft integer numbers, for 0.074 Mbytes.
P 43 blocks of nfft real(dp) numbers, for 3.189 Mbytes.
P Additional integer numbers, for 0.087 Mbytes.
P Additional real(dp) numbers, for 1.252 Mbytes.
P With residue estimated to be 0.972 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 5.908 Mbytes.
P Main chain + nonlop.f + opernl.f 5.797 Mbytes.
P XC chain 5.032 Mbytes.
P mkrho chain 5.158 Mbytes.
P fourdp chain 5.066 Mbytes.
- parallel k-point chain 4.884 Mbytes.
P newvtr chain 5.032 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.134 Mbytes ; DEN or POT disk file : 0.076 Mbytes.
================================================================================
DATASET 2 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 30 mpssoang = 2 mqgrid = 3001
natom = 4 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 1 ntypat = 2
occopt = 7 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 2
mpw = 432 nfft = 9720 nkpt = 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 9720
================================================================================
P This job should need less than 5.908 Mbytes of memory.
P Max. in main chain + fourwf.f
P 9 blocks of mpw integer numbers, for 0.015 Mbytes.
P 97 blocks of mpw real(dp) numbers, for 0.320 Mbytes.
P 2 blocks of nfft integer numbers, for 0.074 Mbytes.
P 43 blocks of nfft real(dp) numbers, for 3.189 Mbytes.
P Additional integer numbers, for 0.087 Mbytes.
P Additional real(dp) numbers, for 1.252 Mbytes.
P With residue estimated to be 0.972 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 5.908 Mbytes.
P Main chain + nonlop.f + opernl.f 5.797 Mbytes.
P XC chain 5.032 Mbytes.
P mkrho chain 5.158 Mbytes.
P fourdp chain 5.066 Mbytes.
- parallel k-point chain 4.884 Mbytes.
P newvtr chain 5.032 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.134 Mbytes ; DEN or POT disk file : 0.076 Mbytes.
================================================================================
DATASET 3 : space group Cm c 2_1 (# 36); Bravais oC (1-face-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 = 30 mpssoang = 2 mqgrid = 3001
natom = 4 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 1 ntypat = 2
occopt = 7 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 3
mpw = 432 nfft = 9720 nkpt = 3
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 9720
================================================================================
P This job should need less than 5.999 Mbytes of memory.
P Max. in main chain + fourwf.f
P 12 blocks of mpw integer numbers, for 0.020 Mbytes.
P 121 blocks of mpw real(dp) numbers, for 0.399 Mbytes.
P 2 blocks of nfft integer numbers, for 0.074 Mbytes.
P 43 blocks of nfft real(dp) numbers, for 3.189 Mbytes.
P Additional integer numbers, for 0.087 Mbytes.
P Additional real(dp) numbers, for 1.259 Mbytes.
P With residue estimated to be 0.972 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 5.999 Mbytes.
P Main chain + nonlop.f + opernl.f 5.887 Mbytes.
P XC chain 5.121 Mbytes.
P mkrho chain 5.246 Mbytes.
P fourdp chain 5.155 Mbytes.
- parallel k-point chain 4.973 Mbytes.
P newvtr chain 5.121 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.200 Mbytes ; DEN or POT disk file : 0.076 Mbytes.
================================================================================
DATASET 4 : space group Cm c 2_1 (# 36); Bravais oC (1-face-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 = 30 mpssoang = 2 mqgrid = 3001
natom = 4 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 1 ntypat = 2
occopt = 7 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 3
mpw = 432 nfft = 9720 nkpt = 3
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 9720
================================================================================
P This job should need less than 5.999 Mbytes of memory.
P Max. in main chain + fourwf.f
P 12 blocks of mpw integer numbers, for 0.020 Mbytes.
P 121 blocks of mpw real(dp) numbers, for 0.399 Mbytes.
P 2 blocks of nfft integer numbers, for 0.074 Mbytes.
P 43 blocks of nfft real(dp) numbers, for 3.189 Mbytes.
P Additional integer numbers, for 0.087 Mbytes.
P Additional real(dp) numbers, for 1.258 Mbytes.
P With residue estimated to be 0.972 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 5.999 Mbytes.
P Main chain + nonlop.f + opernl.f 5.887 Mbytes.
P XC chain 5.120 Mbytes.
P mkrho chain 5.246 Mbytes.
P fourdp chain 5.154 Mbytes.
- parallel k-point chain 4.972 Mbytes.
P newvtr chain 5.120 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.200 Mbytes ; DEN or POT disk file : 0.076 Mbytes.
================================================================================
DATASET 5 : space group Cm c 2_1 (# 36); Bravais oC (1-face-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 = 30 mpssoang = 2 mqgrid = 3001
natom = 4 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 1 ntypat = 2
occopt = 7 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 3
mpw = 432 nfft = 9720 nkpt = 3
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 9720
================================================================================
P This job should need less than 5.999 Mbytes of memory.
P Max. in main chain + fourwf.f
P 12 blocks of mpw integer numbers, for 0.020 Mbytes.
P 121 blocks of mpw real(dp) numbers, for 0.399 Mbytes.
P 2 blocks of nfft integer numbers, for 0.074 Mbytes.
P 43 blocks of nfft real(dp) numbers, for 3.189 Mbytes.
P Additional integer numbers, for 0.087 Mbytes.
P Additional real(dp) numbers, for 1.259 Mbytes.
P With residue estimated to be 0.972 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 5.999 Mbytes.
P Main chain + nonlop.f + opernl.f 5.887 Mbytes.
P XC chain 5.121 Mbytes.
P mkrho chain 5.246 Mbytes.
P fourdp chain 5.155 Mbytes.
- parallel k-point chain 4.973 Mbytes.
P newvtr chain 5.121 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.200 Mbytes ; DEN or POT disk file : 0.076 Mbytes.
================================================================================
DATASET 6 : space group Cm c 2_1 (# 36); Bravais oC (1-face-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 = 30 mpssoang = 2 mqgrid = 3001
natom = 4 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 1 ntypat = 2
occopt = 7 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 3
mpw = 432 nfft = 9720 nkpt = 3
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 9720
================================================================================
P This job should need less than 5.999 Mbytes of memory.
P Max. in main chain + fourwf.f
P 12 blocks of mpw integer numbers, for 0.020 Mbytes.
P 121 blocks of mpw real(dp) numbers, for 0.399 Mbytes.
P 2 blocks of nfft integer numbers, for 0.074 Mbytes.
P 43 blocks of nfft real(dp) numbers, for 3.189 Mbytes.
P Additional integer numbers, for 0.087 Mbytes.
P Additional real(dp) numbers, for 1.258 Mbytes.
P With residue estimated to be 0.972 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 5.999 Mbytes.
P Main chain + nonlop.f + opernl.f 5.887 Mbytes.
P XC chain 5.120 Mbytes.
P mkrho chain 5.246 Mbytes.
P fourdp chain 5.154 Mbytes.
- parallel k-point chain 4.972 Mbytes.
P newvtr chain 5.120 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.200 Mbytes ; DEN or POT disk file : 0.076 Mbytes.
================================================================================
DATASET 22 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 22.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 30 mpssoang = 2 mqgrid = 3001
natom = 4 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 1 ntypat = 2
occopt = 7 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 2
mpw = 432 nfft = 9720 nkpt = 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 9720
================================================================================
P This job should need less than 5.908 Mbytes of memory.
P Max. in main chain + fourwf.f
P 9 blocks of mpw integer numbers, for 0.015 Mbytes.
P 97 blocks of mpw real(dp) numbers, for 0.320 Mbytes.
P 2 blocks of nfft integer numbers, for 0.074 Mbytes.
P 43 blocks of nfft real(dp) numbers, for 3.189 Mbytes.
P Additional integer numbers, for 0.087 Mbytes.
P Additional real(dp) numbers, for 1.252 Mbytes.
P With residue estimated to be 0.972 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 5.908 Mbytes.
P Main chain + nonlop.f + opernl.f 5.797 Mbytes.
P XC chain 5.032 Mbytes.
P mkrho chain 5.158 Mbytes.
P fourdp chain 5.066 Mbytes.
- parallel k-point chain 4.884 Mbytes.
P newvtr chain 5.032 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.134 Mbytes ; DEN or POT disk file : 0.076 Mbytes.
================================================================================
DATASET 23 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 23.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 30 mpssoang = 2 mqgrid = 3001
natom = 4 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2
occopt = 7 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 4
mpw = 432 nfft = 9720 nkpt = 4
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 9720
================================================================================
P This job should need less than 5.867 Mbytes of memory.
P Max. in main chain + fourwf.f
P 15 blocks of mpw integer numbers, for 0.025 Mbytes.
P 145 blocks of mpw real(dp) numbers, for 0.478 Mbytes.
P 41 blocks of nfft real(dp) numbers, for 3.040 Mbytes.
P Additional integer numbers, for 0.087 Mbytes.
P Additional real(dp) numbers, for 1.265 Mbytes.
P With residue estimated to be 0.972 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 5.867 Mbytes.
P Main chain + nonlop.f + opernl.f 5.755 Mbytes.
P XC chain 4.987 Mbytes.
P mkrho chain 5.112 Mbytes.
P fourdp chain 4.856 Mbytes.
- parallel k-point chain 4.839 Mbytes.
P newvtr chain 4.987 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.266 Mbytes ; DEN or POT disk file : 0.076 Mbytes.
================================================================================
DATASET 24 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 24.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 30 mpssoang = 2 mqgrid = 3001
natom = 4 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2
occopt = 7 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 4
mpw = 432 nfft = 9720 nkpt = 4
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 9720
================================================================================
P This job should need less than 5.867 Mbytes of memory.
P Max. in main chain + fourwf.f
P 15 blocks of mpw integer numbers, for 0.025 Mbytes.
P 145 blocks of mpw real(dp) numbers, for 0.478 Mbytes.
P 41 blocks of nfft real(dp) numbers, for 3.040 Mbytes.
P Additional integer numbers, for 0.087 Mbytes.
P Additional real(dp) numbers, for 1.265 Mbytes.
P With residue estimated to be 0.972 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 5.867 Mbytes.
P Main chain + nonlop.f + opernl.f 5.755 Mbytes.
P XC chain 4.987 Mbytes.
P mkrho chain 5.112 Mbytes.
P fourdp chain 4.856 Mbytes.
- parallel k-point chain 4.839 Mbytes.
P newvtr chain 4.987 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.266 Mbytes ; DEN or POT disk file : 0.076 Mbytes.
================================================================================
DATASET 25 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 25.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 30 mpssoang = 2 mqgrid = 3001
natom = 4 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2
occopt = 7 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 4
mpw = 432 nfft = 9720 nkpt = 4
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 9720
================================================================================
P This job should need less than 5.867 Mbytes of memory.
P Max. in main chain + fourwf.f
P 15 blocks of mpw integer numbers, for 0.025 Mbytes.
P 145 blocks of mpw real(dp) numbers, for 0.478 Mbytes.
P 41 blocks of nfft real(dp) numbers, for 3.040 Mbytes.
P Additional integer numbers, for 0.087 Mbytes.
P Additional real(dp) numbers, for 1.265 Mbytes.
P With residue estimated to be 0.972 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 5.867 Mbytes.
P Main chain + nonlop.f + opernl.f 5.755 Mbytes.
P XC chain 4.987 Mbytes.
P mkrho chain 5.112 Mbytes.
P fourdp chain 4.856 Mbytes.
- parallel k-point chain 4.839 Mbytes.
P newvtr chain 4.987 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.266 Mbytes ; DEN or POT disk file : 0.076 Mbytes.
================================================================================
DATASET 26 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 26.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 30 mpssoang = 2 mqgrid = 3001
natom = 4 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2
occopt = 7 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 4
mpw = 432 nfft = 9720 nkpt = 4
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 9720
================================================================================
P This job should need less than 5.867 Mbytes of memory.
P Max. in main chain + fourwf.f
P 15 blocks of mpw integer numbers, for 0.025 Mbytes.
P 145 blocks of mpw real(dp) numbers, for 0.478 Mbytes.
P 41 blocks of nfft real(dp) numbers, for 3.040 Mbytes.
P Additional integer numbers, for 0.087 Mbytes.
P Additional real(dp) numbers, for 1.265 Mbytes.
P With residue estimated to be 0.972 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 5.867 Mbytes.
P Main chain + nonlop.f + opernl.f 5.755 Mbytes.
P XC chain 4.987 Mbytes.
P mkrho chain 5.112 Mbytes.
P fourdp chain 4.856 Mbytes.
- parallel k-point chain 4.839 Mbytes.
P newvtr chain 4.987 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.266 Mbytes ; DEN or POT disk file : 0.076 Mbytes.
================================================================================
DATASET 12 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 12 (RF).
intxc = 0 iscf = 7 lmnmax = 8 lnmax = 4
mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 4
nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 1 ntypat = 2 occopt = 7
xclevel = 1
- mband = 10 mffmem = 1 mkmem = 8
- mkqmem = 8 mk1mem = 8 mpw = 432
nfft = 9720 nkpt = 8
================================================================================
P This job should need less than 17.202 Mbytes of memory.
P Max. in main chain + nonlop.f + opernl.f
P 54 blocks of mpw integer numbers, for 0.089 Mbytes.
P 632 blocks of mpw real(dp) numbers, for 2.083 Mbytes.
P 21 blocks of nfft real(dp) numbers, for 1.557 Mbytes.
P Additional integer numbers, for 0.002 Mbytes.
P Additional real(dp) numbers, for 12.499 Mbytes.
P With residue estimated to be 0.972 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 5.597 Mbytes.
P Main chain + nonlop.f + opernl.f 17.202 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.529 Mbytes ; DEN or POT disk file : 0.076 Mbytes.
================================================================================
DATASET 13 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 13 (RF).
intxc = 0 iscf = 7 lmnmax = 8 lnmax = 4
mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 4
nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 1 ntypat = 2 occopt = 7
xclevel = 1
- mband = 10 mffmem = 1 mkmem = 8
- mkqmem = 8 mk1mem = 8 mpw = 432
nfft = 9720 nkpt = 8
================================================================================
P This job should need less than 17.202 Mbytes of memory.
P Max. in main chain + nonlop.f + opernl.f
P 54 blocks of mpw integer numbers, for 0.089 Mbytes.
P 632 blocks of mpw real(dp) numbers, for 2.083 Mbytes.
P 21 blocks of nfft real(dp) numbers, for 1.557 Mbytes.
P Additional integer numbers, for 0.002 Mbytes.
P Additional real(dp) numbers, for 12.499 Mbytes.
P With residue estimated to be 0.972 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 5.597 Mbytes.
P Main chain + nonlop.f + opernl.f 17.202 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.529 Mbytes ; DEN or POT disk file : 0.076 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 7.5389648144E+00 7.5389648144E+00 1.2277795374E+01 Bohr
amu 2.69815390E+01 7.49215900E+01
ecut 6.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
- fftalg 512
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
getwfk6 1
getwfk22 1
getwfk23 1
getwfk24 1
getwfk25 1
getwfk26 1
getwfk12 1
getwfk13 1
iscf1 17
iscf2 17
iscf3 17
iscf4 17
iscf5 17
iscf6 17
iscf22 17
iscf23 17
iscf24 17
iscf25 17
iscf26 17
iscf12 7
iscf13 7
ixc 7
jdtset 1 2 3 4 5 6 22 23 24 25
26 12 13
kpt1 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
kpt2 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
kpt3 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
kpt4 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
kpt5 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
kpt6 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
kpt22 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
kpt23 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
kpt24 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
kpt25 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
kpt26 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
kpt12 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
kpt13 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
kptopt1 1
kptopt2 1
kptopt3 1
kptopt4 1
kptopt5 1
kptopt6 1
kptopt22 1
kptopt23 1
kptopt24 1
kptopt25 1
kptopt26 1
kptopt12 3
kptopt13 3
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen1 1.50779296E+01
kptrlen2 1.50779296E+01
kptrlen3 1.50722758E+01
kptrlen4 1.50779296E+01
kptrlen5 1.50666226E+01
kptrlen6 1.50779296E+01
kptrlen22 1.50779296E+01
kptrlen23 1.50779296E+01
kptrlen24 1.50779296E+01
kptrlen25 1.50779296E+01
kptrlen26 1.50779296E+01
kptrlen12 1.50779296E+01
kptrlen13 1.50779296E+01
P mkmem1 2
P mkmem2 2
P mkmem3 3
P mkmem4 3
P mkmem5 3
P mkmem6 3
P mkmem22 2
P mkmem23 4
P mkmem24 4
P mkmem25 4
P mkmem26 4
P mkmem12 8
P mkmem13 8
P mkqmem1 2
P mkqmem2 2
P mkqmem3 3
P mkqmem4 3
P mkqmem5 3
P mkqmem6 3
P mkqmem22 2
P mkqmem23 4
P mkqmem24 4
P mkqmem25 4
P mkqmem26 4
P mkqmem12 8
P mkqmem13 8
P mk1mem1 2
P mk1mem2 2
P mk1mem3 3
P mk1mem4 3
P mk1mem5 3
P mk1mem6 3
P mk1mem22 2
P mk1mem23 4
P mk1mem24 4
P mk1mem25 4
P mk1mem26 4
P mk1mem12 8
P mk1mem13 8
natom 4
nband1 10
nband2 10
nband3 10
nband4 10
nband5 10
nband6 10
nband22 10
nband23 10
nband24 10
nband25 10
nband26 10
nband12 10
nband13 10
nbdbuf1 0
nbdbuf2 0
nbdbuf3 0
nbdbuf4 0
nbdbuf5 0
nbdbuf6 0
nbdbuf22 0
nbdbuf23 0
nbdbuf24 0
nbdbuf25 0
nbdbuf26 0
nbdbuf12 2
nbdbuf13 2
ndtset 13
ngfft 18 18 30
ngfftdg 18 18 30
nkpt1 2
nkpt2 2
nkpt3 3
nkpt4 3
nkpt5 3
nkpt6 3
nkpt22 2
nkpt23 4
nkpt24 4
nkpt25 4
nkpt26 4
nkpt12 8
nkpt13 8
nline1 20
nline2 4
nline3 4
nline4 4
nline5 4
nline6 4
nline22 4
nline23 4
nline24 4
nline25 4
nline26 4
nline12 4
nline13 4
nqpt1 0
nqpt2 0
nqpt3 0
nqpt4 0
nqpt5 0
nqpt6 0
nqpt22 0
nqpt23 0
nqpt24 0
nqpt25 0
nqpt26 0
nqpt12 1
nqpt13 1
nstep 200
nsym1 12
nsym2 12
nsym3 4
nsym4 4
nsym5 4
nsym6 4
nsym22 12
nsym23 1
nsym24 1
nsym25 1
nsym26 1
nsym12 12
nsym13 12
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
occ5 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
occ6 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
occ22 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
occ23 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
occ24 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
occ25 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
occ26 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
occ12 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
occ13 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
occopt 7
optdriver1 0
optdriver2 0
optdriver3 0
optdriver4 0
optdriver5 0
optdriver6 0
optdriver22 0
optdriver23 0
optdriver24 0
optdriver25 0
optdriver26 0
optdriver12 1
optdriver13 1
pawecutdg 6.00000000E+00 Hartree
prtden 0
prteig 0
prtpot1 0
prtpot2 0
prtpot3 0
prtpot4 0
prtpot5 0
prtpot6 0
prtpot22 0
prtpot23 0
prtpot24 0
prtpot25 0
prtpot26 0
prtpot12 1
prtpot13 1
prtvol 10
prtwf1 1
prtwf2 0
prtwf3 0
prtwf4 0
prtwf5 0
prtwf6 0
prtwf22 0
prtwf23 0
prtwf24 0
prtwf25 0
prtwf26 0
prtwf12 0
prtwf13 0
rfphon1 0
rfphon2 0
rfphon3 0
rfphon4 0
rfphon5 0
rfphon6 0
rfphon22 0
rfphon23 0
rfphon24 0
rfphon25 0
rfphon26 0
rfphon12 1
rfphon13 1
rfstrs1 0
rfstrs2 0
rfstrs3 0
rfstrs4 0
rfstrs5 0
rfstrs6 0
rfstrs22 0
rfstrs23 0
rfstrs24 0
rfstrs25 0
rfstrs26 0
rfstrs12 3
rfstrs13 3
rprim1 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
rprim2 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
rprim3 8.6559239108E-01 5.0000000000E-01 0.0000000000E+00
-8.6559239108E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
rprim4 8.6645841649E-01 5.0000000000E-01 0.0000000000E+00
-8.6645841649E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
rprim5 8.6515937838E-01 5.0000000000E-01 0.0000000000E+00
-8.6515937838E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
rprim6 8.6689142919E-01 5.0000000000E-01 0.0000000000E+00
-8.6689142919E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
rprim22 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
rprim23 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
rprim24 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
rprim25 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
rprim26 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
rprim12 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
rprim13 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01
spgroup1 186
spgroup2 186
spgroup3 36
spgroup4 36
spgroup5 36
spgroup6 36
spgroup22 186
spgroup23 1
spgroup24 1
spgroup25 1
spgroup26 1
spgroup12 186
spgroup13 186
symafm1 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
symafm3 1 1 1 1
symafm4 1 1 1 1
symafm5 1 1 1 1
symafm6 1 1 1 1
symafm22 1 1 1 1 1 1 1 1 1 1
1 1
symafm23 1
symafm24 1
symafm25 1
symafm26 1
symafm12 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
symrel1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
1 1 0 -1 0 0 0 0 1 -1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 1 0 0 -1 -1 0 0 0 1
0 -1 0 1 1 0 0 0 1 1 1 0 0 -1 0 0 0 1
symrel2 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
1 1 0 -1 0 0 0 0 1 -1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 1 0 0 -1 -1 0 0 0 1
0 -1 0 1 1 0 0 0 1 1 1 0 0 -1 0 0 0 1
symrel3 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
-1 0 0 0 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
symrel4 1 0 0 0 1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
-1 0 0 0 -1 0 0 0 1 0 1 0 1 0 0 0 0 1
symrel5 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
-1 0 0 0 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
symrel6 1 0 0 0 1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
-1 0 0 0 -1 0 0 0 1 0 1 0 1 0 0 0 0 1
symrel22 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
1 1 0 -1 0 0 0 0 1 -1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 1 0 0 -1 -1 0 0 0 1
0 -1 0 1 1 0 0 0 1 1 1 0 0 -1 0 0 0 1
symrel23 1 0 0 0 1 0 0 0 1
symrel24 1 0 0 0 1 0 0 0 1
symrel25 1 0 0 0 1 0 0 0 1
symrel26 1 0 0 0 1 0 0 0 1
symrel12 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
1 1 0 -1 0 0 0 0 1 -1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 1 0 0 -1 -1 0 0 0 1
0 -1 0 1 1 0 0 0 1 1 1 0 0 -1 0 0 0 1
symrel13 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
1 1 0 -1 0 0 0 0 1 -1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 1 0 0 -1 -1 0 0 0 1
0 -1 0 1 1 0 0 0 1 1 1 0 0 -1 0 0 0 1
tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
tnons4 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
tnons5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
tnons6 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
tnons22 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
tnons23 0.0000000 0.0000000 0.0000000
tnons24 0.0000000 0.0000000 0.0000000
tnons25 0.0000000 0.0000000 0.0000000
tnons26 0.0000000 0.0000000 0.0000000
tnons12 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
tnons13 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 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
tolvrs22 1.00000000E-08
tolvrs23 1.00000000E-08
tolvrs24 1.00000000E-08
tolvrs25 1.00000000E-08
tolvrs26 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
tolwfr22 0.00000000E+00
tolwfr23 0.00000000E+00
tolwfr24 0.00000000E+00
tolwfr25 0.00000000E+00
tolwfr26 0.00000000E+00
tolwfr12 0.00000000E+00
tolwfr13 0.00000000E+00
tsmear 5.00000000E-03 Hartree
typat 1 1 2 2
usexcnhat1 1
usexcnhat2 1
usexcnhat3 1
usexcnhat4 1
usexcnhat5 1
usexcnhat6 1
usexcnhat22 1
usexcnhat23 1
usexcnhat24 1
usexcnhat25 1
usexcnhat26 1
usexcnhat12 1
usexcnhat13 0
useylm 1
wtk1 0.25000 0.75000
wtk2 0.25000 0.75000
wtk3 0.25000 0.50000 0.25000
wtk4 0.25000 0.50000 0.25000
wtk5 0.25000 0.50000 0.25000
wtk6 0.25000 0.50000 0.25000
wtk22 0.25000 0.75000
wtk23 0.25000 0.25000 0.25000 0.25000
wtk24 0.25000 0.25000 0.25000 0.25000
wtk25 0.25000 0.25000 0.25000 0.25000
wtk26 0.25000 0.25000 0.25000 0.25000
wtk12 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
wtk13 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
xangst1 -1.1516545412E+00 1.9947241781E+00 0.0000000000E+00
1.1516545412E+00 1.9947241781E+00 3.2485647418E+00
-1.1516545412E+00 1.9947241781E+00 2.4434786836E+00
1.1516545412E+00 1.9947241781E+00 5.6920434254E+00
xangst2 -1.1516545412E+00 1.9947241781E+00 0.0000000000E+00
1.1516545412E+00 1.9947241781E+00 3.2485647418E+00
-1.1516545412E+00 1.9947241781E+00 2.4434786836E+00
1.1516545412E+00 1.9947241781E+00 5.6920434254E+00
xangst3 -1.1510787139E+00 1.9947241781E+00 0.0000000000E+00
1.1510787139E+00 1.9947241781E+00 3.2485647418E+00
-1.1510787139E+00 1.9947241781E+00 2.4434786836E+00
1.1510787139E+00 1.9947241781E+00 5.6920434254E+00
xangst4 -1.1522303684E+00 1.9947241781E+00 0.0000000000E+00
1.1522303684E+00 1.9947241781E+00 3.2485647418E+00
-1.1522303684E+00 1.9947241781E+00 2.4434786836E+00
1.1522303684E+00 1.9947241781E+00 5.6920434254E+00
xangst5 -1.1505028866E+00 1.9947241781E+00 0.0000000000E+00
1.1505028866E+00 1.9947241781E+00 3.2485647418E+00
-1.1505028866E+00 1.9947241781E+00 2.4434786836E+00
1.1505028866E+00 1.9947241781E+00 5.6920434254E+00
xangst6 -1.1528061957E+00 1.9947241781E+00 0.0000000000E+00
1.1528061957E+00 1.9947241781E+00 3.2485647418E+00
-1.1528061957E+00 1.9947241781E+00 2.4434786836E+00
1.1528061957E+00 1.9947241781E+00 5.6920434254E+00
xangst22 -1.1516545412E+00 1.9947241781E+00 0.0000000000E+00
1.1516545412E+00 1.9947241781E+00 3.2485647418E+00
-1.1516545412E+00 1.9947241781E+00 2.4434786836E+00
1.1516545412E+00 1.9947241781E+00 5.6920434254E+00
xangst23 -1.1523455339E+00 1.9943252332E+00 0.0000000000E+00
1.1516545412E+00 1.9947241781E+00 3.2485647418E+00
-1.1516545412E+00 1.9947241781E+00 2.4434786836E+00
1.1516545412E+00 1.9947241781E+00 5.6920434254E+00
xangst24 -1.1509635484E+00 1.9951231229E+00 0.0000000000E+00
1.1516545412E+00 1.9947241781E+00 3.2485647418E+00
-1.1516545412E+00 1.9947241781E+00 2.4434786836E+00
1.1516545412E+00 1.9947241781E+00 5.6920434254E+00
xangst25 -1.1530365266E+00 1.9939262884E+00 0.0000000000E+00
1.1516545412E+00 1.9947241781E+00 3.2485647418E+00
-1.1516545412E+00 1.9947241781E+00 2.4434786836E+00
1.1516545412E+00 1.9947241781E+00 5.6920434254E+00
xangst26 -1.1502725557E+00 1.9955220677E+00 0.0000000000E+00
1.1516545412E+00 1.9947241781E+00 3.2485647418E+00
-1.1516545412E+00 1.9947241781E+00 2.4434786836E+00
1.1516545412E+00 1.9947241781E+00 5.6920434254E+00
xangst12 -1.1516545412E+00 1.9947241781E+00 0.0000000000E+00
1.1516545412E+00 1.9947241781E+00 3.2485647418E+00
-1.1516545412E+00 1.9947241781E+00 2.4434786836E+00
1.1516545412E+00 1.9947241781E+00 5.6920434254E+00
xangst13 -1.1516545412E+00 1.9947241781E+00 0.0000000000E+00
1.1516545412E+00 1.9947241781E+00 3.2485647418E+00
-1.1516545412E+00 1.9947241781E+00 2.4434786836E+00
1.1516545412E+00 1.9947241781E+00 5.6920434254E+00
xcart1 -2.1763116825E+00 3.7694824072E+00 0.0000000000E+00
2.1763116825E+00 3.7694824072E+00 6.1388976870E+00
-2.1763116825E+00 3.7694824072E+00 4.6175055235E+00
2.1763116825E+00 3.7694824072E+00 1.0756403210E+01
xcart2 -2.1763116825E+00 3.7694824072E+00 0.0000000000E+00
2.1763116825E+00 3.7694824072E+00 6.1388976870E+00
-2.1763116825E+00 3.7694824072E+00 4.6175055235E+00
2.1763116825E+00 3.7694824072E+00 1.0756403210E+01
xcart3 -2.1752235267E+00 3.7694824072E+00 0.0000000000E+00
2.1752235267E+00 3.7694824072E+00 6.1388976870E+00
-2.1752235267E+00 3.7694824072E+00 4.6175055235E+00
2.1752235267E+00 3.7694824072E+00 1.0756403210E+01
xcart4 -2.1773998383E+00 3.7694824072E+00 0.0000000000E+00
2.1773998383E+00 3.7694824072E+00 6.1388976870E+00
-2.1773998383E+00 3.7694824072E+00 4.6175055235E+00
2.1773998383E+00 3.7694824072E+00 1.0756403210E+01
xcart5 -2.1741353708E+00 3.7694824072E+00 0.0000000000E+00
2.1741353708E+00 3.7694824072E+00 6.1388976870E+00
-2.1741353708E+00 3.7694824072E+00 4.6175055235E+00
2.1741353708E+00 3.7694824072E+00 1.0756403210E+01
xcart6 -2.1784879942E+00 3.7694824072E+00 0.0000000000E+00
2.1784879942E+00 3.7694824072E+00 6.1388976870E+00
-2.1784879942E+00 3.7694824072E+00 4.6175055235E+00
2.1784879942E+00 3.7694824072E+00 1.0756403210E+01
xcart22 -2.1763116825E+00 3.7694824072E+00 0.0000000000E+00
2.1763116825E+00 3.7694824072E+00 6.1388976870E+00
-2.1763116825E+00 3.7694824072E+00 4.6175055235E+00
2.1763116825E+00 3.7694824072E+00 1.0756403210E+01
xcart23 -2.1776174695E+00 3.7687285107E+00 0.0000000000E+00
2.1763116825E+00 3.7694824072E+00 6.1388976870E+00
-2.1763116825E+00 3.7694824072E+00 4.6175055235E+00
2.1763116825E+00 3.7694824072E+00 1.0756403210E+01
xcart24 -2.1750058955E+00 3.7702363037E+00 0.0000000000E+00
2.1763116825E+00 3.7694824072E+00 6.1388976870E+00
-2.1763116825E+00 3.7694824072E+00 4.6175055235E+00
2.1763116825E+00 3.7694824072E+00 1.0756403210E+01
xcart25 -2.1789232565E+00 3.7679746142E+00 0.0000000000E+00
2.1763116825E+00 3.7694824072E+00 6.1388976870E+00
-2.1763116825E+00 3.7694824072E+00 4.6175055235E+00
2.1763116825E+00 3.7694824072E+00 1.0756403210E+01
xcart26 -2.1737001085E+00 3.7709902002E+00 0.0000000000E+00
2.1763116825E+00 3.7694824072E+00 6.1388976870E+00
-2.1763116825E+00 3.7694824072E+00 4.6175055235E+00
2.1763116825E+00 3.7694824072E+00 1.0756403210E+01
xcart12 -2.1763116825E+00 3.7694824072E+00 0.0000000000E+00
2.1763116825E+00 3.7694824072E+00 6.1388976870E+00
-2.1763116825E+00 3.7694824072E+00 4.6175055235E+00
2.1763116825E+00 3.7694824072E+00 1.0756403210E+01
xcart13 -2.1763116825E+00 3.7694824072E+00 0.0000000000E+00
2.1763116825E+00 3.7694824072E+00 6.1388976870E+00
-2.1763116825E+00 3.7694824072E+00 4.6175055235E+00
2.1763116825E+00 3.7694824072E+00 1.0756403210E+01
xred1 3.3333333333E-01 6.6666666667E-01 0.0000000000E+00
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
3.3333333333E-01 6.6666666667E-01 3.7608588373E-01
6.6666666667E-01 3.3333333333E-01 8.7608588373E-01
xred2 3.3333333333E-01 6.6666666667E-01 0.0000000000E+00
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
3.3333333333E-01 6.6666666667E-01 3.7608588373E-01
6.6666666667E-01 3.3333333333E-01 8.7608588373E-01
xred3 3.3333333333E-01 6.6666666667E-01 0.0000000000E+00
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
3.3333333333E-01 6.6666666667E-01 3.7608588373E-01
6.6666666667E-01 3.3333333333E-01 8.7608588373E-01
xred4 3.3333333333E-01 6.6666666667E-01 0.0000000000E+00
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
3.3333333333E-01 6.6666666667E-01 3.7608588373E-01
6.6666666667E-01 3.3333333333E-01 8.7608588373E-01
xred5 3.3333333333E-01 6.6666666667E-01 0.0000000000E+00
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
3.3333333333E-01 6.6666666667E-01 3.7608588373E-01
6.6666666667E-01 3.3333333333E-01 8.7608588373E-01
xred6 3.3333333333E-01 6.6666666667E-01 0.0000000000E+00
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
3.3333333333E-01 6.6666666667E-01 3.7608588373E-01
6.6666666667E-01 3.3333333333E-01 8.7608588373E-01
xred22 3.3333333333E-01 6.6666666667E-01 0.0000000000E+00
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
3.3333333333E-01 6.6666666667E-01 3.7608588373E-01
6.6666666667E-01 3.3333333333E-01 8.7608588373E-01
xred23 3.3313333333E-01 6.6666666667E-01 0.0000000000E+00
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
3.3333333333E-01 6.6666666667E-01 3.7608588373E-01
6.6666666667E-01 3.3333333333E-01 8.7608588373E-01
xred24 3.3353333333E-01 6.6666666667E-01 0.0000000000E+00
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
3.3333333333E-01 6.6666666667E-01 3.7608588373E-01
6.6666666667E-01 3.3333333333E-01 8.7608588373E-01
xred25 3.3293333333E-01 6.6666666667E-01 0.0000000000E+00
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
3.3333333333E-01 6.6666666667E-01 3.7608588373E-01
6.6666666667E-01 3.3333333333E-01 8.7608588373E-01
xred26 3.3373333333E-01 6.6666666667E-01 0.0000000000E+00
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
3.3333333333E-01 6.6666666667E-01 3.7608588373E-01
6.6666666667E-01 3.3333333333E-01 8.7608588373E-01
xred12 3.3333333333E-01 6.6666666667E-01 0.0000000000E+00
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
3.3333333333E-01 6.6666666667E-01 3.7608588373E-01
6.6666666667E-01 3.3333333333E-01 8.7608588373E-01
xred13 3.3333333333E-01 6.6666666667E-01 0.0000000000E+00
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
3.3333333333E-01 6.6666666667E-01 3.7608588373E-01
6.6666666667E-01 3.3333333333E-01 8.7608588373E-01
znucl 13.00000 33.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
chkinp: Checking input parameters for consistency, jdtset= 6.
chkinp: Checking input parameters for consistency, jdtset= 22.
chkinp: Checking input parameters for consistency, jdtset= 23.
chkinp: Checking input parameters for consistency, jdtset= 24.
chkinp: Checking input parameters for consistency, jdtset= 25.
chkinp: Checking input parameters for consistency, jdtset= 26.
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: 4, nkpt: 2, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 432, }
cutoff_energies: {ecut: 6.0, pawecutdg: 6.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+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)= 6.5289350 3.7694824 0.0000000 G(1)= 0.0765822 0.1326442 0.0000000
R(2)= -6.5289350 3.7694824 0.0000000 G(2)= -0.0765822 0.1326442 0.0000000
R(3)= 0.0000000 0.0000000 12.2777954 G(3)= 0.0000000 0.0000000 0.0814478
Unit cell volume ucvol= 6.0433042E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 30
ecut(hartree)= 6.000 => boxcut(ratio)= 2.16976
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 30
ecut(hartree)= 6.000 => boxcut(ratio)= 2.16976
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/al_ps.abinit.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/al_ps.abinit.paw
- Paw atomic data for element Al - Generated by AtomPAW + AtomPAW2Abinit v3.2.1
- 13.00000 3.00000 20091223 znucl, zion, pspdat
7 7 1 0 473 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw4
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 2.01466516
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Radial grid used for pseudo valence density is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/as_ps.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/as_ps.paw
- Paw atomic data for element As - Generated by AtomPAW + AtomPAW2Abinit v3.2.0
- 33.00000 5.00000 20090611 znucl, zion, pspdat
7 7 1 0 495 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw4
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 2.20863348
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 495 , AA= 0.51795E-03 BB= 0.17092E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 501 , AA= 0.51795E-03 BB= 0.17092E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 546 , AA= 0.51795E-03 BB= 0.17092E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 578 , AA= 0.51795E-03 BB= 0.17092E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Radial grid used for pseudo valence density is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
8.46993321E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 10 bands with npw= 404 for ikpt= 1 by node 0
P newkpt: treating 10 bands with npw= 432 for ikpt= 2 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 425.000 424.823
================================================================================
--- !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 -17.103323435566 -1.710E+01 1.661E-02 5.160E-01
Fermi (or HOMO) energy (hartree) = 0.11200 Average Vxc (hartree)= -0.33220
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.35617 -0.31960 -0.10628 0.01664 0.03461 0.03648 0.05846 0.06036
0.16251 0.19695
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.30631 -0.28952 -0.12859 -0.10675 -0.03243 -0.00540 0.02051 0.03347
0.15754 0.16806
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 2 -17.148817658004 -4.549E-02 2.071E-07 6.896E-02
Fermi (or HOMO) energy (hartree) = 0.11879 Average Vxc (hartree)= -0.32884
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.34215 -0.30375 -0.09880 0.03212 0.05212 0.05212 0.07839 0.07839
0.15784 0.20208
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.29094 -0.27409 -0.12380 -0.10187 -0.02169 0.00657 0.02715 0.04144
0.15344 0.16076
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 3 -17.145186034101 3.632E-03 2.309E-05 3.641E-03
Fermi (or HOMO) energy (hartree) = 0.12494 Average Vxc (hartree)= -0.32618
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33385 -0.29450 -0.09293 0.04005 0.06085 0.06085 0.08777 0.08777
0.16223 0.20773
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.28113 -0.26369 -0.11842 -0.09596 -0.01522 0.01391 0.03441 0.04963
0.15563 0.16389
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 4 -17.145154617335 3.142E-05 3.180E-07 3.322E-04
Fermi (or HOMO) energy (hartree) = 0.12623 Average Vxc (hartree)= -0.32525
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33261 -0.29325 -0.09166 0.04134 0.06212 0.06212 0.08898 0.08898
0.16361 0.20903
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27984 -0.26241 -0.11713 -0.09469 -0.01402 0.01505 0.03562 0.05081
0.15660 0.16491
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 5 -17.145173073114 -1.846E-05 1.752E-08 3.466E-05
Fermi (or HOMO) energy (hartree) = 0.12668 Average Vxc (hartree)= -0.32485
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33216 -0.29280 -0.09120 0.04183 0.06255 0.06255 0.08941 0.08941
0.16407 0.20949
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27936 -0.26192 -0.11675 -0.09431 -0.01358 0.01542 0.03609 0.05119
0.15697 0.16530
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 6 -17.145176482796 -3.410E-06 2.060E-09 1.664E-06
Fermi (or HOMO) energy (hartree) = 0.12688 Average Vxc (hartree)= -0.32469
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33198 -0.29262 -0.09101 0.04205 0.06272 0.06272 0.08958 0.08958
0.16427 0.20969
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27917 -0.26173 -0.11659 -0.09415 -0.01339 0.01556 0.03628 0.05134
0.15713 0.16548
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 7 -17.145176621187 -1.384E-07 3.975E-10 2.886E-08
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09096 0.04210 0.06278 0.06278 0.08963 0.08963
0.16432 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01561 0.03634 0.05139
0.15717 0.16552
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 8 -17.145176621441 -2.542E-10 2.303E-11 4.012E-09
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09096 0.04210 0.06277 0.06277 0.08963 0.08963
0.16432 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01560 0.03633 0.05138
0.15717 0.16552
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 9 -17.145176621666 -2.256E-10 1.146E-12 2.689E-10
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09096 0.04210 0.06277 0.06277 0.08963 0.08963
0.16432 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01561 0.03633 0.05138
0.15717 0.16552
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 10 -17.145176621665 1.592E-12 6.832E-14 3.548E-11
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09096 0.04210 0.06277 0.06277 0.08963 0.08963
0.16432 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01561 0.03633 0.05138
0.15717 0.16552
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 11 -17.145176621665 1.137E-13 4.081E-14 2.614E-12
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09096 0.04210 0.06277 0.06277 0.08963 0.08963
0.16432 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01560 0.03633 0.05138
0.15717 0.16552
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 12 -17.145176621664 2.593E-13 1.145E-15 3.719E-13
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09096 0.04210 0.06277 0.06277 0.08963 0.08963
0.16432 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01560 0.03633 0.05138
0.15717 0.16552
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 13 -17.145176621664 1.315E-13 3.680E-16 8.617E-14
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09096 0.04210 0.06277 0.06277 0.08963 0.08963
0.16432 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01560 0.03633 0.05138
0.15717 0.16552
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 14 -17.145176621665 -2.665E-13 6.161E-17 1.696E-15
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09096 0.04210 0.06277 0.06277 0.08963 0.08963
0.16432 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01560 0.03633 0.05138
0.15717 0.16552
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 15 -17.145176621665 7.105E-15 9.847E-19 2.556E-16
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09096 0.04210 0.06277 0.06277 0.08963 0.08963
0.16432 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01560 0.03633 0.05138
0.15717 0.16552
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
At SCF step 15 max residual= 9.85E-19 < tolwfr= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.78229682E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.78229682E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.10625429E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.5289350, 3.7694824, 0.0000000, ]
- [ -6.5289350, 3.7694824, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.2777954, ]
lattice_lengths: [ 7.53896, 7.53896, 12.27780, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 6.0433042E+02
convergence: {deltae: 7.105E-15, res2: 2.556E-16, residm: 9.847E-19, diffor: null, }
etotal : -1.71451766E+01
entropy : 0.00000000E+00
fermie : 1.26936751E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.78229682E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.78229682E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.10625429E-05, ]
pressure_GPa: 2.6027E+00
xred :
- [ 3.3333E-01, 6.6667E-01, 0.0000E+00, Al]
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, Al]
- [ 3.3333E-01, 6.6667E-01, 3.7609E-01, As]
- [ 6.6667E-01, 3.3333E-01, 8.7609E-01, As]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -1.43490818E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -1.43490818E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, 1.43490818E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, 1.43490818E-03, ]
force_length_stats: {min: 1.43490818E-03, max: 1.43490818E-03, mean: 1.43490818E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.01467 0.97505624
2 2.01467 0.97505624
3 2.20863 3.10177089
4 2.20863 3.10177089
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -1.896893429469599
Compensation charge over fft grid = -1.897042208025866
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.35166 0.00177 0.00000 0.00003 0.00000 0.00000 -0.00022 0.00000
0.00177 12.93027 0.00000 -0.00017 0.00000 0.00000 -0.00205 0.00000
0.00000 0.00000 0.07793 0.00000 0.00000 -0.01034 0.00000 0.00000
0.00003 -0.00017 0.00000 0.07790 0.00000 0.00000 -0.01035 0.00000
0.00000 0.00000 0.00000 0.00000 0.07793 0.00000 0.00000 -0.01034
0.00000 0.00000 -0.01034 0.00000 0.00000 0.09845 0.00000 0.00000
-0.00022 -0.00205 0.00000 -0.01035 0.00000 0.00000 0.09798 0.00000
0.00000 0.00000 0.00000 0.00000 -0.01034 0.00000 0.00000 0.09845
Atom # 4
0.25755 -0.05339 0.00000 0.00014 0.00000 0.00000 0.00029 0.00000
-0.05339 1.29327 0.00000 0.00004 0.00000 0.00000 0.00030 0.00000
0.00000 0.00000 -0.03866 0.00000 0.00000 -0.00655 0.00000 0.00000
0.00014 0.00004 0.00000 -0.03875 0.00000 0.00000 -0.00669 0.00000
0.00000 0.00000 0.00000 0.00000 -0.03866 0.00000 0.00000 -0.00655
0.00000 0.00000 -0.00655 0.00000 0.00000 -0.15613 0.00000 0.00000
0.00029 0.00030 0.00000 -0.00669 0.00000 0.00000 -0.15631 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00655 0.00000 0.00000 -0.15613
Augmentation waves occupancies Rhoij:
Atom # 1
1.17130 0.00431 0.00000 0.08467 0.00000 0.00000 -0.00118 0.00000
0.00431 0.00002 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.91407 0.00000 0.00000 -0.01320 0.00000 0.00000
0.08467 -0.00010 0.00000 0.76077 0.00000 0.00000 -0.01219 0.00000
0.00000 0.00000 0.00000 0.00000 0.91407 0.00000 0.00000 -0.01320
0.00000 0.00000 -0.01320 0.00000 0.00000 0.00022 0.00000 0.00000
-0.00118 0.00000 0.00000 -0.01219 0.00000 0.00000 0.00022 0.00000
0.00000 0.00000 0.00000 0.00000 -0.01320 0.00000 0.00000 0.00022
Atom # 4
1.70341 0.02094 0.00000 -0.02222 0.00000 0.00000 -0.00070 0.00000
0.02094 0.00044 0.00000 0.00102 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 1.25280 0.00000 0.00000 0.03106 0.00000 0.00000
-0.02222 0.00102 0.00000 1.04842 0.00000 0.00000 0.02973 0.00000
0.00000 0.00000 0.00000 0.00000 1.25280 0.00000 0.00000 0.03106
0.00000 0.00000 0.03106 0.00000 0.00000 0.00091 0.00000 0.00000
-0.00070 0.00002 0.00000 0.02973 0.00000 0.00000 0.00092 0.00000
0.00000 0.00000 0.00000 0.00000 0.03106 0.00000 0.00000 0.00091
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 46.192E-20; max= 98.472E-20
0.0000 0.0000 0.2500 1 9.27440E-19 kpt; spin; max resid(k); each band:
3.39E-19 3.29E-19 9.27E-19 5.50E-19 1.08E-19 1.08E-19 2.19E-19 2.50E-19
4.14E-19 8.57E-19
0.5000 0.0000 0.2500 1 9.84724E-19 kpt; spin; max resid(k); each band:
9.85E-19 8.22E-19 3.57E-19 4.31E-19 7.33E-19 1.10E-19 7.23E-19 1.90E-19
3.83E-19 4.04E-19
reduced coordinates (array xred) for 4 atoms
0.333333333333 0.666666666667 0.000000000000
0.666666666667 0.333333333333 0.500000000000
0.333333333333 0.666666666667 0.376085883730
0.666666666667 0.333333333333 0.876085883730
rms dE/dt= 1.0190E-02; max dE/dt= 1.6549E-02; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.016548614021
2 0.000000000000 0.000000000000 0.016548614021
3 0.000000000000 0.000000000000 -0.018686404072
4 0.000000000000 0.000000000000 -0.018686404072
cartesian coordinates (angstrom) at end:
1 -1.15165454116847 1.99472417807121 0.00000000000000
2 1.15165454116847 1.99472417807121 3.24856474182627
3 -1.15165454116847 1.99472417807121 2.44347868356770
4 1.15165454116847 1.99472417807121 5.69204342539397
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00143490818261
2 -0.00000000000000 -0.00000000000000 -0.00143490818261
3 -0.00000000000000 -0.00000000000000 0.00143490818261
4 -0.00000000000000 -0.00000000000000 0.00143490818261
frms,max,avg= 8.2844463E-04 1.4349082E-03 0.000E+00 0.000E+00 8.706E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.07378593924129
2 -0.00000000000000 -0.00000000000000 -0.07378593924129
3 -0.00000000000000 -0.00000000000000 0.07378593924129
4 -0.00000000000000 -0.00000000000000 0.07378593924129
frms,max,avg= 4.2600332E-02 7.3785939E-02 0.000E+00 0.000E+00 4.477E-03 e/A
length scales= 7.538964814400 7.538964814400 12.277795374000 bohr
= 3.989448356142 3.989448356142 6.497129483653 angstroms
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09096 0.04210 0.06277 0.06277 0.08963 0.08963
0.16432 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01560 0.03633 0.05138
0.15717 0.16552
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 1.0061E-01 at reduced coord. 0.8889 0.4444 0.9000
)Next maximum= 1.0061E-01 at reduced coord. 0.5556 0.4444 0.9000
) Minimum= -1.9100E-03 at reduced coord. 0.3333 0.6667 0.0000
)Next minimum= -1.9100E-03 at reduced coord. 0.6667 0.3333 0.5000
Integrated= 1.6000E+01
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 7.12308760710801E+00
hartree : 1.69259407565316E+00
xc : -5.37557541114379E+00
Ewald energy : -1.68697612425042E+01
psp_core : 1.40154010783535E+00
local_psp : -5.07916907395344E+00
spherical_terms : -3.78926982381120E-02
internal : -1.71451766352430E+01
'-kT*entropy' : -7.55261880796144E-18
total_energy : -1.71451766352430E+01
total_energy_eV : -4.66543982769100E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.17645582672486E+00
Ewald energy : -1.68697612425042E+01
psp_core : 1.40154010783535E+00
xc_dc : -6.59220717474250E-01
spherical_terms : 1.58721057203314E-01
internal : -1.71451766216646E+01
'-kT*entropy' : -7.55261880796144E-18
total_energy_dc : -1.71451766216646E+01
total_energy_dc_eV : -4.66543982399614E+02
...
===> extra information on forces <===
ewald contribution to reduced grads
1 0.000000000000 -0.000000000000 -0.115553653437
2 -0.000000000000 0.000000000000 -0.115553653437
3 0.000000000000 -0.000000000000 0.115553653437
4 0.000000000000 0.000000000000 0.115553653437
nonlocal contribution to red. grads
1 0.000000000000 0.000000000000 0.385666242704
2 0.000000000000 0.000000000000 0.385666242704
3 0.000000000000 -0.000000000000 -0.103295661546
4 -0.000000000000 0.000000000000 -0.103295661546
local psp contribution to red. grads
1 -0.000000000000 0.000000000000 -0.242923990297
2 0.000000000000 -0.000000000000 -0.242923990297
3 -0.000000000000 0.000000000000 -0.034882808751
4 -0.000000000000 -0.000000000000 -0.034882808751
core charge xc contribution to reduced grads
1 -0.000000000000 -0.000000000000 -0.010639985950
2 -0.000000000000 0.000000000000 -0.010639985950
3 -0.000000000000 -0.000000000000 0.003938412030
4 -0.000000000000 0.000000000000 0.003938412030
residual contribution to red. grads
1 0.000000000000 0.000000000000 0.000000001000
2 -0.000000000000 0.000000000000 0.000000001000
3 0.000000000000 0.000000000000 0.000000000758
4 -0.000000000000 0.000000000000 0.000000000758
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.78229682E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.78229682E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.10625429E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 2.6027E+00 GPa]
- sigma(1 1)= -5.24369739E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -5.24369739E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.67915206E+00 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: 4, nkpt: 2, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 432, }
cutoff_energies: {ecut: 6.0, pawecutdg: 6.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+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)= 6.5289350 3.7694824 0.0000000 G(1)= 0.0765822 0.1326442 0.0000000
R(2)= -6.5289350 3.7694824 0.0000000 G(2)= -0.0765822 0.1326442 0.0000000
R(3)= 0.0000000 0.0000000 12.2777954 G(3)= 0.0000000 0.0000000 0.0814478
Unit cell volume ucvol= 6.0433042E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 30
ecut(hartree)= 6.000 => boxcut(ratio)= 2.16976
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 30
ecut(hartree)= 6.000 => boxcut(ratio)= 2.16976
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t96o_DS1_WFK
P newkpt: treating 10 bands with npw= 404 for ikpt= 1 by node 0
P newkpt: treating 10 bands with npw= 432 for ikpt= 2 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 425.000 424.823
================================================================================
--- !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 -17.145176621664 -1.715E+01 2.864E-21 1.823E-17
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09096 0.04210 0.06277 0.06277 0.08963 0.08963
0.16432 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01560 0.03633 0.05138
0.15717 0.16552
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
At SCF step 1 nres2 = 1.82E-17 < tolvrs= 1.00E-08 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.78229663E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.78229663E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.10625580E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.5289350, 3.7694824, 0.0000000, ]
- [ -6.5289350, 3.7694824, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.2777954, ]
lattice_lengths: [ 7.53896, 7.53896, 12.27780, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 6.0433042E+02
convergence: {deltae: -1.715E+01, res2: 1.823E-17, residm: 2.864E-21, diffor: null, }
etotal : -1.71451766E+01
entropy : 0.00000000E+00
fermie : 1.26936750E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.78229663E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.78229663E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.10625580E-05, ]
pressure_GPa: 2.6027E+00
xred :
- [ 3.3333E-01, 6.6667E-01, 0.0000E+00, Al]
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, Al]
- [ 3.3333E-01, 6.6667E-01, 3.7609E-01, As]
- [ 6.6667E-01, 3.3333E-01, 8.7609E-01, As]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -1.43490832E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -1.43490832E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, 1.43490832E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, 1.43490832E-03, ]
force_length_stats: {min: 1.43490832E-03, max: 1.43490832E-03, mean: 1.43490832E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.01467 0.97505624
2 2.01467 0.97505624
3 2.20863 3.10177090
4 2.20863 3.10177090
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -1.896893422338542
Compensation charge over fft grid = -1.897042210206706
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.35166 0.00177 0.00000 0.00003 0.00000 0.00000 -0.00022 0.00000
0.00177 12.93027 0.00000 -0.00017 0.00000 0.00000 -0.00205 0.00000
0.00000 0.00000 0.07793 0.00000 0.00000 -0.01034 0.00000 0.00000
0.00003 -0.00017 0.00000 0.07790 0.00000 0.00000 -0.01035 0.00000
0.00000 0.00000 0.00000 0.00000 0.07793 0.00000 0.00000 -0.01034
0.00000 0.00000 -0.01034 0.00000 0.00000 0.09845 0.00000 0.00000
-0.00022 -0.00205 0.00000 -0.01035 0.00000 0.00000 0.09798 0.00000
0.00000 0.00000 0.00000 0.00000 -0.01034 0.00000 0.00000 0.09845
Atom # 4
0.25755 -0.05339 0.00000 0.00014 0.00000 0.00000 0.00029 0.00000
-0.05339 1.29327 0.00000 0.00004 0.00000 0.00000 0.00030 0.00000
0.00000 0.00000 -0.03866 0.00000 0.00000 -0.00655 0.00000 0.00000
0.00014 0.00004 0.00000 -0.03875 0.00000 0.00000 -0.00669 0.00000
0.00000 0.00000 0.00000 0.00000 -0.03866 0.00000 0.00000 -0.00655
0.00000 0.00000 -0.00655 0.00000 0.00000 -0.15613 0.00000 0.00000
0.00029 0.00030 0.00000 -0.00669 0.00000 0.00000 -0.15631 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00655 0.00000 0.00000 -0.15613
Augmentation waves occupancies Rhoij:
Atom # 1
1.17130 0.00431 0.00000 0.08467 0.00000 0.00000 -0.00118 0.00000
0.00431 0.00002 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.91407 0.00000 0.00000 -0.01320 0.00000 0.00000
0.08467 -0.00010 0.00000 0.76077 0.00000 0.00000 -0.01219 0.00000
0.00000 0.00000 0.00000 0.00000 0.91407 0.00000 0.00000 -0.01320
0.00000 0.00000 -0.01320 0.00000 0.00000 0.00022 0.00000 0.00000
-0.00118 0.00000 0.00000 -0.01219 0.00000 0.00000 0.00022 0.00000
0.00000 0.00000 0.00000 0.00000 -0.01320 0.00000 0.00000 0.00022
Atom # 4
1.70341 0.02094 0.00000 -0.02222 0.00000 0.00000 -0.00070 0.00000
0.02094 0.00044 0.00000 0.00102 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 1.25280 0.00000 0.00000 0.03106 0.00000 0.00000
-0.02222 0.00102 0.00000 1.04842 0.00000 0.00000 0.02973 0.00000
0.00000 0.00000 0.00000 0.00000 1.25280 0.00000 0.00000 0.03106
0.00000 0.00000 0.03106 0.00000 0.00000 0.00091 0.00000 0.00000
-0.00070 0.00002 0.00000 0.02973 0.00000 0.00000 0.00092 0.00000
0.00000 0.00000 0.00000 0.00000 0.03106 0.00000 0.00000 0.00091
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.630E-23; max= 28.645E-22
0.0000 0.0000 0.2500 1 2.86447E-21 kpt; spin; max resid(k); each band:
8.46E-23 5.40E-23 1.46E-23 3.52E-23 7.65E-24 7.62E-24 8.13E-23 7.51E-23
1.04E-22 2.86E-21
0.5000 0.0000 0.2500 1 1.54175E-21 kpt; spin; max resid(k); each band:
2.26E-23 1.30E-23 8.04E-24 1.73E-23 4.65E-24 5.70E-26 2.74E-23 2.14E-25
3.63E-22 1.54E-21
reduced coordinates (array xred) for 4 atoms
0.333333333333 0.666666666667 0.000000000000
0.666666666667 0.333333333333 0.500000000000
0.333333333333 0.666666666667 0.376085883730
0.666666666667 0.333333333333 0.876085883730
rms dE/dt= 1.0190E-02; max dE/dt= 1.6549E-02; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.016548616877
2 0.000000000000 0.000000000000 0.016548616877
3 0.000000000000 0.000000000000 -0.018686404620
4 0.000000000000 0.000000000000 -0.018686404620
cartesian coordinates (angstrom) at end:
1 -1.15165454116847 1.99472417807121 0.00000000000000
2 1.15165454116847 1.99472417807121 3.24856474182627
3 -1.15165454116847 1.99472417807121 2.44347868356770
4 1.15165454116847 1.99472417807121 5.69204342539397
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00143490832123
2 -0.00000000000000 -0.00000000000000 -0.00143490832123
3 -0.00000000000000 -0.00000000000000 0.00143490832123
4 -0.00000000000000 -0.00000000000000 0.00143490832123
frms,max,avg= 8.2844471E-04 1.4349083E-03 0.000E+00 0.000E+00 8.706E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.07378594636935
2 -0.00000000000000 -0.00000000000000 -0.07378594636935
3 -0.00000000000000 -0.00000000000000 0.07378594636935
4 -0.00000000000000 -0.00000000000000 0.07378594636935
frms,max,avg= 4.2600336E-02 7.3785946E-02 0.000E+00 0.000E+00 4.477E-03 e/A
length scales= 7.538964814400 7.538964814400 12.277795374000 bohr
= 3.989448356142 3.989448356142 6.497129483653 angstroms
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09096 0.04210 0.06277 0.06277 0.08963 0.08963
0.16432 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01560 0.03633 0.05138
0.15717 0.16552
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 1.0061E-01 at reduced coord. 0.8889 0.4444 0.9000
)Next maximum= 1.0061E-01 at reduced coord. 0.5556 0.4444 0.9000
) Minimum= -1.9100E-03 at reduced coord. 0.3333 0.6667 0.0000
)Next minimum= -1.9100E-03 at reduced coord. 0.6667 0.3333 0.5000
Integrated= 1.6000E+01
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 7.12308761345252E+00
hartree : 1.69259406235331E+00
xc : -5.37557540625158E+00
Ewald energy : -1.68697612425042E+01
psp_core : 1.40154010783535E+00
local_psp : -5.07916905063830E+00
spherical_terms : -3.78926995670703E-02
internal : -1.71451766153199E+01
'-kT*entropy' : -7.55261880796144E-18
total_energy : -1.71451766153199E+01
total_energy_eV : -4.66543982226966E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.17645583940037E+00
Ewald energy : -1.68697612425042E+01
psp_core : 1.40154010783535E+00
xc_dc : -6.59220705424231E-01
spherical_terms : 1.58721057828960E-01
internal : -1.71451766216645E+01
'-kT*entropy' : -7.55261880796144E-18
total_energy_dc : -1.71451766216645E+01
total_energy_dc_eV : -4.66543982399609E+02
...
===> extra information on forces <===
ewald contribution to reduced grads
1 0.000000000000 -0.000000000000 -0.115553653437
2 -0.000000000000 0.000000000000 -0.115553653437
3 0.000000000000 -0.000000000000 0.115553653437
4 0.000000000000 0.000000000000 0.115553653437
nonlocal contribution to red. grads
1 0.000000000000 -0.000000000000 0.385666244241
2 -0.000000000000 0.000000000000 0.385666244241
3 0.000000000000 -0.000000000000 -0.103295658190
4 -0.000000000000 0.000000000000 -0.103295658190
local psp contribution to red. grads
1 -0.000000000000 0.000000000000 -0.242923987457
2 0.000000000000 -0.000000000000 -0.242923987457
3 -0.000000000000 0.000000000000 -0.034882812896
4 -0.000000000000 -0.000000000000 -0.034882812896
core charge xc contribution to reduced grads
1 -0.000000000000 0.000000000000 -0.010639985557
2 -0.000000000000 0.000000000000 -0.010639985557
3 -0.000000000000 -0.000000000000 0.003938412269
4 -0.000000000000 0.000000000000 0.003938412269
residual contribution to red. grads
1 0.000000000000 -0.000000000000 -0.000000000914
2 0.000000000000 -0.000000000000 -0.000000000914
3 0.000000000000 -0.000000000000 0.000000000760
4 0.000000000000 -0.000000000000 0.000000000760
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.78229663E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.78229663E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.10625580E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 2.6027E+00 GPa]
- sigma(1 1)= -5.24369685E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -5.24369685E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.67915250E+00 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: 4, nkpt: 3, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 432, }
cutoff_energies: {ecut: 6.0, pawecutdg: 6.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+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)= 6.5256706 3.7694824 0.0000000 G(1)= 0.0766205 0.1326442 0.0000000
R(2)= -6.5256706 3.7694824 0.0000000 G(2)= -0.0766205 0.1326442 0.0000000
R(3)= 0.0000000 0.0000000 12.2777954 G(3)= 0.0000000 0.0000000 0.0814478
Unit cell volume ucvol= 6.0402825E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.19975181E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 30
ecut(hartree)= 6.000 => boxcut(ratio)= 2.17051
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 30
ecut(hartree)= 6.000 => boxcut(ratio)= 2.17051
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t96o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 404, make ikpt,npw= 1 404
- newkpt: read input wf with ikpt,npw= 2 432, make ikpt,npw= 2 432
- newkpt: read input wf with ikpt,npw= 2 432, make ikpt,npw= 3 432
_setup2: Arith. and geom. avg. npw (full set) are 425.000 424.823
================================================================================
--- !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 -17.138899639643 -1.714E+01 1.698E-01 2.614E-02
Fermi (or HOMO) energy (hartree) = 0.12730 Average Vxc (hartree)= -0.32458
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33181 -0.29243 -0.09082 0.04229 0.06208 0.06399 0.08923 0.09051
0.16473 0.21017
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.50000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27940 -0.26142 -0.11597 -0.09280 -0.01388 0.01577 0.03723 0.05156
0.15645 0.16500
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27687 -0.26123 -0.11449 -0.09234 -0.01060 0.01789 0.03662 0.05373
0.16746 0.18566
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 2 -17.145302983403 -6.403E-03 7.135E-06 3.783E-03
Fermi (or HOMO) energy (hartree) = 0.12683 Average Vxc (hartree)= -0.32480
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33257 -0.29336 -0.09110 0.04172 0.06171 0.06280 0.08849 0.08942
0.16457 0.20977
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.50000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.28010 -0.26257 -0.11644 -0.09383 -0.01382 0.01512 0.03628 0.05077
0.15695 0.16536
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27952 -0.26258 -0.11705 -0.09524 -0.01312 0.01537 0.03545 0.05103
0.15816 0.16598
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 3 -17.145128528528 1.745E-04 1.968E-06 2.342E-04
Fermi (or HOMO) energy (hartree) = 0.12720 Average Vxc (hartree)= -0.32472
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33182 -0.29242 -0.09089 0.04228 0.06285 0.06318 0.08973 0.09006
0.16456 0.21005
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.50000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27896 -0.26145 -0.11645 -0.09393 -0.01327 0.01577 0.03656 0.05156
0.15722 0.16562
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27878 -0.26140 -0.11663 -0.09429 -0.01315 0.01580 0.03637 0.05161
0.15738 0.16560
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 4 -17.145122714864 5.814E-06 8.613E-08 2.902E-05
Fermi (or HOMO) energy (hartree) = 0.12720 Average Vxc (hartree)= -0.32472
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33186 -0.29248 -0.09090 0.04222 0.06294 0.06301 0.08979 0.08988
0.16459 0.21005
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.50000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27900 -0.26153 -0.11648 -0.09401 -0.01327 0.01578 0.03646 0.05156
0.15734 0.16567
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27890 -0.26148 -0.11651 -0.09411 -0.01323 0.01571 0.03641 0.05150
0.15725 0.16557
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 5 -17.145122237479 4.774E-07 1.184E-08 1.561E-06
Fermi (or HOMO) energy (hartree) = 0.12717 Average Vxc (hartree)= -0.32472
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33192 -0.29255 -0.09091 0.04218 0.06289 0.06294 0.08974 0.08978
0.16460 0.21003
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.50000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27908 -0.26162 -0.11650 -0.09404 -0.01330 0.01576 0.03642 0.05152
0.15738 0.16567
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27900 -0.26159 -0.11646 -0.09407 -0.01324 0.01563 0.03640 0.05140
0.15722 0.16559
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 6 -17.145122260905 -2.343E-08 8.048E-10 1.858E-07
Fermi (or HOMO) energy (hartree) = 0.12718 Average Vxc (hartree)= -0.32471
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33191 -0.29254 -0.09091 0.04220 0.06289 0.06296 0.08974 0.08981
0.16460 0.21004
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.50000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27906 -0.26160 -0.11650 -0.09404 -0.01329 0.01577 0.03643 0.05154
0.15738 0.16567
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27898 -0.26157 -0.11646 -0.09406 -0.01323 0.01563 0.03641 0.05140
0.15721 0.16559
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 7 -17.145122271276 -1.037E-08 7.932E-11 4.990E-09
Fermi (or HOMO) energy (hartree) = 0.12718 Average Vxc (hartree)= -0.32471
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33191 -0.29254 -0.09090 0.04220 0.06289 0.06297 0.08974 0.08982
0.16460 0.21004
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.50000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27906 -0.26160 -0.11650 -0.09404 -0.01329 0.01577 0.03643 0.05154
0.15738 0.16567
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27898 -0.26156 -0.11646 -0.09405 -0.01323 0.01562 0.03642 0.05140
0.15721 0.16559
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
At SCF step 7 nres2 = 4.99E-09 < tolvrs= 1.00E-08 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.81528579E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.79041166E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.07882012E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.5256706, 3.7694824, 0.0000000, ]
- [ -6.5256706, 3.7694824, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.2777954, ]
lattice_lengths: [ 7.53614, 7.53614, 12.27780, ]
lattice_angles: [ 90.000, 90.000, 119.975, ] # degrees, (23, 13, 12)
lattice_volume: 6.0402825E+02
convergence: {deltae: -1.037E-08, res2: 4.990E-09, residm: 7.932E-11, diffor: null, }
etotal : -1.71451223E+01
entropy : 0.00000000E+00
fermie : 1.27177285E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.81528579E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.79041166E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.07882012E-05, ]
pressure_GPa: 2.6457E+00
xred :
- [ 3.3333E-01, 6.6667E-01, 0.0000E+00, Al]
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, Al]
- [ 3.3333E-01, 6.6667E-01, 3.7609E-01, As]
- [ 6.6667E-01, 3.3333E-01, 8.7609E-01, As]
cartesian_forces: # hartree/bohr
- [ -6.49692871E-05, 4.54251745E-21, -1.40253848E-03, ]
- [ 6.49692871E-05, -8.13784586E-21, -1.40253848E-03, ]
- [ -7.17218100E-05, 4.16326186E-21, 1.40253848E-03, ]
- [ 7.17218100E-05, -5.67933459E-22, 1.40253848E-03, ]
force_length_stats: {min: 1.40404245E-03, max: 1.40437111E-03, mean: 1.40420678E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.01467 0.97486188
2 2.01467 0.97486188
3 2.20863 3.11564981
4 2.20863 3.11564981
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -1.896967337781189
Compensation charge over fft grid = -1.897071451303478
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.35166 0.00177 0.00000 0.00003 0.00000 0.00000 -0.00022 -0.00000
0.00177 12.93037 0.00000 -0.00017 -0.00000 0.00000 -0.00205 -0.00001
0.00000 0.00000 0.07793 0.00000 0.00000 -0.01035 0.00000 0.00000
0.00003 -0.00017 0.00000 0.07790 -0.00000 0.00000 -0.01036 0.00000
0.00000 -0.00000 0.00000 -0.00000 0.07793 0.00000 0.00000 -0.01035
0.00000 0.00000 -0.01035 0.00000 0.00000 0.09847 0.00000 0.00000
-0.00022 -0.00205 0.00000 -0.01036 0.00000 0.00000 0.09801 -0.00000
-0.00000 -0.00001 0.00000 0.00000 -0.01035 0.00000 -0.00000 0.09848
Atom # 4
0.25751 -0.05335 0.00000 0.00015 -0.00000 0.00000 0.00029 -0.00000
-0.05335 1.29323 0.00000 0.00004 -0.00000 0.00000 0.00030 -0.00000
0.00000 0.00000 -0.03867 0.00000 0.00000 -0.00655 0.00000 0.00000
0.00015 0.00004 0.00000 -0.03875 -0.00000 0.00000 -0.00670 -0.00000
-0.00000 -0.00000 0.00000 -0.00000 -0.03867 0.00000 -0.00000 -0.00655
0.00000 0.00000 -0.00655 0.00000 0.00000 -0.15614 0.00000 0.00000
0.00029 0.00030 0.00000 -0.00670 -0.00000 0.00000 -0.15632 -0.00000
-0.00000 -0.00000 0.00000 -0.00000 -0.00655 0.00000 -0.00000 -0.15614
Augmentation waves occupancies Rhoij:
Atom # 1
1.17124 0.00432 0.00000 0.08448 0.00032 0.00000 -0.00118 -0.00001
0.00432 0.00002 0.00000 -0.00010 0.00000 0.00000 0.00000 -0.00000
0.00000 0.00000 0.91435 0.00000 0.00000 -0.01321 0.00000 0.00000
0.08448 -0.00010 0.00000 0.76094 -0.00035 0.00000 -0.01220 0.00001
0.00032 0.00000 0.00000 -0.00035 0.91517 0.00000 0.00000 -0.01321
0.00000 0.00000 -0.01321 0.00000 0.00000 0.00022 0.00000 0.00000
-0.00118 0.00000 0.00000 -0.01220 0.00000 0.00000 0.00022 -0.00000
-0.00001 -0.00000 0.00000 0.00001 -0.01321 0.00000 -0.00000 0.00022
Atom # 4
1.70330 0.02096 0.00000 -0.02223 0.00004 0.00000 -0.00070 -0.00000
0.02096 0.00044 0.00000 0.00103 -0.00001 0.00000 0.00002 -0.00000
0.00000 0.00000 1.25289 0.00000 0.00000 0.03108 0.00000 0.00000
-0.02223 0.00103 0.00000 1.04848 -0.00001 0.00000 0.02974 -0.00000
0.00004 -0.00001 0.00000 -0.00001 1.25343 0.00000 -0.00000 0.03108
0.00000 0.00000 0.03108 0.00000 0.00000 0.00091 0.00000 0.00000
-0.00070 0.00002 0.00000 0.02974 -0.00000 0.00000 0.00092 -0.00000
-0.00000 -0.00000 0.00000 -0.00000 0.03108 0.00000 -0.00000 0.00091
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.561E-12; max= 79.321E-12
0.0000 0.0000 0.2500 1 7.93209E-11 kpt; spin; max resid(k); each band:
7.93E-11 7.06E-11 1.08E-11 9.97E-12 1.39E-12 3.57E-11 2.92E-12 3.68E-11
1.76E-11 3.24E-11
0.5000 0.0000 0.2500 1 5.08651E-11 kpt; spin; max resid(k); each band:
5.05E-11 4.19E-11 5.09E-11 1.42E-11 9.66E-12 4.05E-11 1.57E-11 4.20E-11
1.45E-11 1.46E-11
0.5000 0.5000 0.2500 1 4.85442E-11 kpt; spin; max resid(k); each band:
4.12E-11 4.85E-11 3.35E-11 3.11E-11 1.09E-11 1.07E-12 6.20E-12 3.16E-13
2.08E-11 1.13E-11
reduced coordinates (array xred) for 4 atoms
0.333333333333 0.666666666667 0.000000000000
0.666666666667 0.333333333333 0.500000000000
0.333333333333 0.666666666667 0.376085883730
0.666666666667 0.333333333333 0.876085883730
rms dE/dt= 9.9680E-03; max dE/dt= 1.6145E-02; dE/dt below (all hartree)
1 0.000423968165 -0.000423968165 0.016145415417
2 -0.000423968165 0.000423968165 0.016145415417
3 0.000468032905 -0.000468032905 -0.018294745567
4 -0.000468032905 0.000468032905 -0.018294745567
cartesian coordinates (angstrom) at end:
1 -1.15107871389849 1.99472417807121 0.00000000000000
2 1.15107871389849 1.99472417807121 3.24856474182627
3 -1.15107871389849 1.99472417807121 2.44347868356770
4 1.15107871389849 1.99472417807121 5.69204342539397
cartesian forces (hartree/bohr) at end:
1 -0.00006496928705 0.00000000000000 -0.00140253848248
2 0.00006496928705 -0.00000000000000 -0.00140253848248
3 -0.00007172180996 0.00000000000000 0.00140253848248
4 0.00007172180996 -0.00000000000000 0.00140253848248
frms,max,avg= 8.1071917E-04 1.4025385E-03 0.000E+00 0.000E+00 8.753E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00334085478430 0.00000000000000 -0.07212142247576
2 0.00334085478430 -0.00000000000000 -0.07212142247576
3 -0.00368808344408 0.00000000000000 0.07212142247576
4 0.00368808344408 -0.00000000000000 0.07212142247576
frms,max,avg= 4.1688852E-02 7.2121422E-02 0.000E+00 0.000E+00 4.501E-03 e/A
length scales= 7.538964814400 7.538964814400 12.277795374000 bohr
= 3.989448356142 3.989448356142 6.497129483653 angstroms
Fermi (or HOMO) energy (hartree) = 0.12718 Average Vxc (hartree)= -0.32471
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33191 -0.29254 -0.09090 0.04220 0.06289 0.06297 0.08974 0.08982
0.16460 0.21004
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.50000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27906 -0.26160 -0.11650 -0.09404 -0.01329 0.01577 0.03643 0.05154
0.15738 0.16567
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27898 -0.26156 -0.11646 -0.09405 -0.01323 0.01562 0.03642 0.05140
0.15721 0.16559
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 1.0067E-01 at reduced coord. 0.5556 0.4444 0.9000
)Next maximum= 1.0067E-01 at reduced coord. 0.4444 0.5556 0.4000
) Minimum= -1.9119E-03 at reduced coord. 0.3333 0.6667 0.0000
)Next minimum= -1.9119E-03 at reduced coord. 0.6667 0.3333 0.5000
Integrated= 1.6000E+01
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 7.12428388914500E+00
hartree : 1.69191530191215E+00
xc : -5.37607959473545E+00
Ewald energy : -1.68726095780962E+01
psp_core : 1.40224122844885E+00
local_psp : -5.07702873693894E+00
spherical_terms : -3.79144056223417E-02
internal : -1.71451918958869E+01
'-kT*entropy' : -7.55261880796144E-18
total_energy : -1.71451918958869E+01
total_energy_eV : -4.66544398032341E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.17502554398483E+00
Ewald energy : -1.68726095780962E+01
psp_core : 1.40224122844885E+00
xc_dc : -6.58408680166718E-01
spherical_terms : 1.58680302523179E-01
internal : -1.71451222712757E+01
'-kT*entropy' : -7.55261880796144E-18
total_energy_dc : -1.71451222712757E+01
total_energy_dc_eV : -4.66542503450319E+02
...
===> extra information on forces <===
ewald contribution to reduced grads
1 0.003792992091 -0.003792992091 -0.120066448016
2 -0.003792992091 0.003792992091 -0.120066448016
3 0.004116249394 -0.004116249394 0.120066448016
4 -0.004116249394 0.004116249394 0.120066448016
nonlocal contribution to red. grads
1 0.001650582000 -0.001650582000 0.383639328363
2 -0.001650582000 0.001650582000 0.383639328363
3 -0.000285730638 0.000285730638 -0.103566458343
4 0.000285730638 -0.000285730638 -0.103566458343
local psp contribution to red. grads
1 -0.004958929690 0.004958929690 -0.236852902363
2 0.004958929690 -0.004958929690 -0.236852902363
3 -0.003320488506 0.003320488506 -0.038658390575
4 0.003320488506 -0.003320488506 -0.038658390575
core charge xc contribution to reduced grads
1 -0.000056999506 0.000056999506 -0.010567612446
2 0.000056999506 -0.000056999506 -0.010567612446
3 -0.000034034839 0.000034034839 0.003884128501
4 0.000034034839 -0.000034034839 0.003884128501
residual contribution to red. grads
1 -0.000003676730 0.000003676730 -0.000006950121
2 0.000003676730 -0.000003676730 -0.000006950121
3 -0.000007962506 0.000007962506 -0.000020473167
4 0.000007962506 -0.000007962506 -0.000020473167
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.81528579E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.79041166E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.07882012E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 2.6457E+00 GPa]
- sigma(1 1)= -5.34075427E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -5.26757207E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.67108065E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 4, nkpt: 3, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 432, }
cutoff_energies: {ecut: 6.0, pawecutdg: 6.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+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)= 6.5321995 3.7694824 0.0000000 G(1)= 0.0765439 0.1326442 0.0000000
R(2)= -6.5321995 3.7694824 0.0000000 G(2)= -0.0765439 0.1326442 0.0000000
R(3)= 0.0000000 0.0000000 12.2777954 G(3)= 0.0000000 0.0000000 0.0814478
Unit cell volume ucvol= 6.0463258E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20024800E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 30
ecut(hartree)= 6.000 => boxcut(ratio)= 2.16889
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 30
ecut(hartree)= 6.000 => boxcut(ratio)= 2.16889
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t96o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 404, make ikpt,npw= 1 404
- newkpt: read input wf with ikpt,npw= 2 432, make ikpt,npw= 2 432
- newkpt: read input wf with ikpt,npw= 2 432, make ikpt,npw= 3 432
_setup2: Arith. and geom. avg. npw (full set) are 425.000 424.823
================================================================================
--- !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 -17.139127821453 -1.714E+01 1.211E-01 2.621E-02
Fermi (or HOMO) energy (hartree) = 0.12673 Average Vxc (hartree)= -0.32448
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33199 -0.29264 -0.09108 0.04190 0.06170 0.06356 0.08888 0.09010
0.16413 0.20950
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.50000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27968 -0.26176 -0.11611 -0.09301 -0.01413 0.01541 0.03687 0.05122
0.15608 0.16464
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27734 -0.26163 -0.11474 -0.09244 -0.01102 0.01767 0.03631 0.05353
0.16745 0.18517
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 2 -17.145405199076 -6.277E-03 6.330E-06 3.790E-03
Fermi (or HOMO) energy (hartree) = 0.12632 Average Vxc (hartree)= -0.32468
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33265 -0.29345 -0.09125 0.04147 0.06135 0.06252 0.08816 0.08916
0.16399 0.20915
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.50000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.28024 -0.26276 -0.11654 -0.09398 -0.01397 0.01479 0.03605 0.05047
0.15654 0.16503
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27983 -0.26283 -0.11722 -0.09531 -0.01340 0.01530 0.03526 0.05097
0.15805 0.16580
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 3 -17.145235912609 1.693E-04 1.948E-06 2.263E-04
Fermi (or HOMO) energy (hartree) = 0.12671 Average Vxc (hartree)= -0.32460
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33188 -0.29248 -0.09101 0.04208 0.06246 0.06294 0.08937 0.08985
0.16400 0.20946
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.50000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27908 -0.26160 -0.11654 -0.09406 -0.01339 0.01543 0.03637 0.05125
0.15679 0.16530
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27904 -0.26162 -0.11681 -0.09439 -0.01339 0.01576 0.03620 0.05157
0.15729 0.16544
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 4 -17.145230415942 5.497E-06 7.313E-08 2.846E-05
Fermi (or HOMO) energy (hartree) = 0.12671 Average Vxc (hartree)= -0.32459
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33192 -0.29254 -0.09102 0.04203 0.06254 0.06278 0.08942 0.08966
0.16404 0.20947
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.50000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27912 -0.26168 -0.11656 -0.09413 -0.01339 0.01544 0.03628 0.05124
0.15691 0.16536
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27917 -0.26170 -0.11669 -0.09421 -0.01346 0.01567 0.03624 0.05146
0.15717 0.16541
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 5 -17.145229953290 4.627E-07 1.164E-08 1.520E-06
Fermi (or HOMO) energy (hartree) = 0.12669 Average Vxc (hartree)= -0.32459
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33197 -0.29262 -0.09102 0.04199 0.06254 0.06266 0.08941 0.08952
0.16405 0.20945
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.50000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27919 -0.26177 -0.11658 -0.09416 -0.01342 0.01542 0.03623 0.05121
0.15695 0.16536
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27926 -0.26181 -0.11664 -0.09418 -0.01347 0.01559 0.03623 0.05136
0.15714 0.16543
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 6 -17.145229971115 -1.783E-08 7.771E-10 1.845E-07
Fermi (or HOMO) energy (hartree) = 0.12669 Average Vxc (hartree)= -0.32459
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33196 -0.29260 -0.09101 0.04200 0.06257 0.06266 0.08944 0.08953
0.16405 0.20946
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.50000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27917 -0.26175 -0.11658 -0.09416 -0.01341 0.01543 0.03624 0.05122
0.15695 0.16536
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27924 -0.26178 -0.11663 -0.09416 -0.01346 0.01559 0.03625 0.05137
0.15713 0.16544
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 7 -17.145229981273 -1.016E-08 7.968E-11 5.351E-09
Fermi (or HOMO) energy (hartree) = 0.12670 Average Vxc (hartree)= -0.32459
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33196 -0.29260 -0.09101 0.04200 0.06258 0.06266 0.08945 0.08953
0.16405 0.20946
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.50000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27917 -0.26175 -0.11658 -0.09417 -0.01341 0.01544 0.03624 0.05123
0.15695 0.16536
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27924 -0.26178 -0.11663 -0.09415 -0.01346 0.01559 0.03625 0.05137
0.15713 0.16544
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
At SCF step 7 nres2 = 5.35E-09 < tolvrs= 1.00E-08 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.74969412E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.77451371E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.13059517E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.5321995, 3.7694824, 0.0000000, ]
- [ -6.5321995, 3.7694824, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.2777954, ]
lattice_lengths: [ 7.54179, 7.54179, 12.27780, ]
lattice_angles: [ 90.000, 90.000, 120.025, ] # degrees, (23, 13, 12)
lattice_volume: 6.0463258E+02
convergence: {deltae: -1.016E-08, res2: 5.351E-09, residm: 7.968E-11, diffor: null, }
etotal : -1.71452300E+01
entropy : 0.00000000E+00
fermie : 1.26696125E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.74969412E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.77451371E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.13059517E-05, ]
pressure_GPa: 2.5608E+00
xred :
- [ 3.3333E-01, 6.6667E-01, 0.0000E+00, Al]
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, Al]
- [ 3.3333E-01, 6.6667E-01, 3.7609E-01, As]
- [ 6.6667E-01, 3.3333E-01, 8.7609E-01, As]
cartesian_forces: # hartree/bohr
- [ 6.33916119E-05, 2.35435310E-21, -1.46561999E-03, ]
- [ -6.33916119E-05, -2.35435310E-21, -1.46561999E-03, ]
- [ 6.82677649E-05, 6.23758056E-22, 1.46561999E-03, ]
- [ -6.82677649E-05, -6.23758056E-22, 1.46561999E-03, ]
force_length_stats: {min: 1.46699027E-03, max: 1.46720907E-03, mean: 1.46709967E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.01467 0.97526717
2 2.01467 0.97526717
3 2.20863 3.10245360
4 2.20863 3.10245360
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -1.896898390315744
Compensation charge over fft grid = -1.897003517307909
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.35167 0.00176 0.00000 0.00003 -0.00000 0.00000 -0.00022 0.00000
0.00176 12.93014 0.00000 -0.00017 0.00000 0.00000 -0.00206 0.00001
0.00000 0.00000 0.07793 0.00000 0.00000 -0.01033 0.00000 0.00000
0.00003 -0.00017 0.00000 0.07790 0.00000 0.00000 -0.01034 -0.00000
-0.00000 0.00000 0.00000 0.00000 0.07793 0.00000 -0.00000 -0.01033
0.00000 0.00000 -0.01033 0.00000 0.00000 0.09841 0.00000 0.00000
-0.00022 -0.00206 0.00000 -0.01034 -0.00000 0.00000 0.09795 0.00000
0.00000 0.00001 0.00000 -0.00000 -0.01033 0.00000 0.00000 0.09841
Atom # 4
0.25759 -0.05342 0.00000 0.00014 0.00000 0.00000 0.00028 0.00000
-0.05342 1.29331 0.00000 0.00004 0.00000 0.00000 0.00030 0.00000
0.00000 0.00000 -0.03865 0.00000 0.00000 -0.00654 0.00000 0.00000
0.00014 0.00004 0.00000 -0.03874 0.00000 0.00000 -0.00668 0.00000
0.00000 0.00000 0.00000 0.00000 -0.03866 0.00000 0.00000 -0.00654
0.00000 0.00000 -0.00654 0.00000 0.00000 -0.15612 0.00000 0.00000
0.00028 0.00030 0.00000 -0.00668 0.00000 0.00000 -0.15629 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00654 0.00000 0.00000 -0.15612
Augmentation waves occupancies Rhoij:
Atom # 1
1.17138 0.00431 0.00000 0.08486 -0.00033 0.00000 -0.00119 0.00001
0.00431 0.00002 0.00000 -0.00010 -0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.91381 0.00000 0.00000 -0.01319 0.00000 0.00000
0.08486 -0.00010 0.00000 0.76063 0.00034 0.00000 -0.01219 -0.00001
-0.00033 -0.00000 0.00000 0.00034 0.91300 0.00000 -0.00000 -0.01319
0.00000 0.00000 -0.01319 0.00000 0.00000 0.00022 0.00000 0.00000
-0.00119 0.00000 0.00000 -0.01219 -0.00000 0.00000 0.00022 0.00000
0.00001 0.00000 0.00000 -0.00001 -0.01319 0.00000 0.00000 0.00022
Atom # 4
1.70352 0.02093 0.00000 -0.02221 -0.00007 0.00000 -0.00071 0.00001
0.02093 0.00044 0.00000 0.00102 0.00001 0.00000 0.00002 0.00000
0.00000 0.00000 1.25267 0.00000 0.00000 0.03105 0.00000 0.00000
-0.02221 0.00102 0.00000 1.04834 -0.00000 0.00000 0.02972 0.00000
-0.00007 0.00001 0.00000 -0.00000 1.25216 0.00000 0.00000 0.03105
0.00000 0.00000 0.03105 0.00000 0.00000 0.00091 0.00000 0.00000
-0.00071 0.00002 0.00000 0.02972 0.00000 0.00000 0.00091 0.00000
0.00001 0.00000 0.00000 0.00000 0.03105 0.00000 0.00000 0.00091
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.697E-12; max= 79.682E-12
0.0000 0.0000 0.2500 1 7.96817E-11 kpt; spin; max resid(k); each band:
7.97E-11 7.04E-11 1.10E-11 1.02E-11 3.53E-11 1.28E-12 3.62E-11 2.71E-12
1.83E-11 3.58E-11
0.5000 0.0000 0.2500 1 5.20783E-11 kpt; spin; max resid(k); each band:
4.96E-11 4.10E-11 5.21E-11 1.50E-11 9.96E-12 4.09E-11 1.60E-11 4.21E-11
1.47E-11 1.47E-11
0.5000 0.5000 0.2500 1 4.78343E-11 kpt; spin; max resid(k); each band:
4.15E-11 4.78E-11 3.34E-11 3.09E-11 1.08E-11 1.12E-12 5.94E-12 3.21E-13
2.05E-11 1.16E-11
reduced coordinates (array xred) for 4 atoms
0.333333333333 0.666666666667 0.000000000000
0.666666666667 0.333333333333 0.500000000000
0.333333333333 0.666666666667 0.376085883730
0.666666666667 0.333333333333 0.876085883730
rms dE/dt= 1.0413E-02; max dE/dt= 1.6939E-02; dE/dt below (all hartree)
1 -0.000414086657 0.000414086657 0.016938630422
2 0.000414086657 -0.000414086657 0.016938630422
3 -0.000445938661 0.000445938661 -0.019050534294
4 0.000445938661 -0.000445938661 -0.019050534294
cartesian coordinates (angstrom) at end:
1 -1.15223036843861 1.99472417807121 0.00000000000000
2 1.15223036843861 1.99472417807121 3.24856474182627
3 -1.15223036843861 1.99472417807121 2.44347868356770
4 1.15223036843861 1.99472417807121 5.69204342539397
cartesian forces (hartree/bohr) at end:
1 0.00006339161193 0.00000000000000 -0.00146561999203
2 -0.00006339161193 -0.00000000000000 -0.00146561999203
3 0.00006826776488 0.00000000000000 0.00146561999203
4 -0.00006826776488 -0.00000000000000 0.00146561999203
frms,max,avg= 8.4703039E-04 1.4656200E-03 0.000E+00 0.000E+00 8.601E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00325972747445 0.00000000000000 -0.07536520384577
2 -0.00325972747445 -0.00000000000000 -0.07536520384577
3 0.00351046931954 0.00000000000000 0.07536520384577
4 -0.00351046931954 -0.00000000000000 0.07536520384577
frms,max,avg= 4.3556050E-02 7.5365204E-02 0.000E+00 0.000E+00 4.423E-03 e/A
length scales= 7.538964814400 7.538964814400 12.277795374000 bohr
= 3.989448356142 3.989448356142 6.497129483653 angstroms
Fermi (or HOMO) energy (hartree) = 0.12670 Average Vxc (hartree)= -0.32459
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33196 -0.29260 -0.09101 0.04200 0.06258 0.06266 0.08945 0.08953
0.16405 0.20946
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.50000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27917 -0.26175 -0.11658 -0.09417 -0.01341 0.01544 0.03624 0.05123
0.15695 0.16536
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27924 -0.26178 -0.11663 -0.09415 -0.01346 0.01559 0.03625 0.05137
0.15713 0.16544
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 1.0059E-01 at reduced coord. 0.8889 0.4444 0.9000
)Next maximum= 1.0059E-01 at reduced coord. 0.5556 0.1111 0.9000
) Minimum= -1.9082E-03 at reduced coord. 0.3333 0.6667 0.0000
)Next minimum= -1.9082E-03 at reduced coord. 0.6667 0.3333 0.5000
Integrated= 1.6000E+01
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 7.12185784391107E+00
hartree : 1.69329000033508E+00
xc : -5.37507566236612E+00
Ewald energy : -1.68669134863074E+01
psp_core : 1.40083968799189E+00
local_psp : -5.08132289918019E+00
spherical_terms : -3.79776249259285E-02
internal : -1.71453021405416E+01
'-kT*entropy' : -7.55261880796144E-18
total_energy : -1.71453021405416E+01
total_energy_eV : -4.66547397941958E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.17786965777496E+00
Ewald energy : -1.68669134863074E+01
psp_core : 1.40083968799189E+00
xc_dc : -6.60048868160142E-01
spherical_terms : 1.58762342978084E-01
internal : -1.71452299812726E+01
'-kT*entropy' : -7.55261880796144E-18
total_energy_dc : -1.71452299812726E+01
total_energy_dc_eV : -4.66545434388388E+02
...
===> extra information on forces <===
ewald contribution to reduced grads
1 -0.003792607251 0.003792607251 -0.111046556891
2 0.003792607251 -0.003792607251 -0.111046556891
3 -0.004116678716 0.004116678716 0.111046556891
4 0.004116678716 -0.004116678716 0.111046556891
nonlocal contribution to red. grads
1 -0.001676707402 0.001676707402 0.387686748543
2 0.001676707402 -0.001676707402 0.387686748543
3 0.000305794906 -0.000305794906 -0.103006419816
4 -0.000305794906 0.000305794906 -0.103006419816
local psp contribution to red. grads
1 0.005004598906 -0.005004598906 -0.248982025048
2 -0.005004598906 0.005004598906 -0.248982025048
3 0.003340596726 -0.003340596726 -0.031059922230
4 -0.003340596726 0.003340596726 -0.031059922230
core charge xc contribution to reduced grads
1 0.000054348550 -0.000054348550 -0.010713164430
2 -0.000054348550 0.000054348550 -0.010713164430
3 0.000032469747 -0.000032469747 0.003989589836
4 -0.000032469747 0.000032469747 0.003989589836
residual contribution to red. grads
1 -0.000003719460 0.000003719460 -0.000006371751
2 0.000003719460 -0.000003719460 -0.000006371751
3 -0.000008121322 0.000008121323 -0.000020338976
4 0.000008121322 -0.000008121323 -0.000020338976
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.74969412E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.77451371E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.13059517E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 2.5608E+00 GPa]
- sigma(1 1)= -5.14777695E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -5.22079871E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.68631339E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 4, nkpt: 3, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 432, }
cutoff_energies: {ecut: 6.0, pawecutdg: 6.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+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)= 6.5224061 3.7694824 0.0000000 G(1)= 0.0766588 0.1326442 0.0000000
R(2)= -6.5224061 3.7694824 0.0000000 G(2)= -0.0766588 0.1326442 0.0000000
R(3)= 0.0000000 0.0000000 12.2777954 G(3)= 0.0000000 0.0000000 0.0814478
Unit cell volume ucvol= 6.0372609E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.19950343E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 30
ecut(hartree)= 6.000 => boxcut(ratio)= 2.17127
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 30
ecut(hartree)= 6.000 => boxcut(ratio)= 2.17127
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t96o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 404, make ikpt,npw= 1 404
- newkpt: read input wf with ikpt,npw= 2 432, make ikpt,npw= 2 432
- newkpt: read input wf with ikpt,npw= 2 432, make ikpt,npw= 3 432
_setup2: Arith. and geom. avg. npw (full set) are 425.000 424.823
================================================================================
--- !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 -17.138753918345 -1.714E+01 2.041E-01 2.614E-02
Fermi (or HOMO) energy (hartree) = 0.12759 Average Vxc (hartree)= -0.32463
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33171 -0.29233 -0.09069 0.04249 0.06226 0.06421 0.08941 0.09072
0.16503 0.21050
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.50000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27926 -0.26124 -0.11590 -0.09269 -0.01375 0.01596 0.03742 0.05173
0.15664 0.16517
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27664 -0.26103 -0.11434 -0.09227 -0.01039 0.01800 0.03678 0.05383
0.16745 0.18601
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 2 -17.145250738770 -6.497E-03 7.533E-06 3.780E-03
Fermi (or HOMO) energy (hartree) = 0.12709 Average Vxc (hartree)= -0.32486
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33253 -0.29331 -0.09102 0.04184 0.06189 0.06294 0.08866 0.08955
0.16485 0.21007
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.50000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.28003 -0.26248 -0.11639 -0.09375 -0.01374 0.01529 0.03640 0.05092
0.15716 0.16552
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27937 -0.26245 -0.11697 -0.09521 -0.01298 0.01540 0.03555 0.05106
0.15821 0.16607
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 3 -17.145073385433 1.774E-04 1.982E-06 2.390E-04
Fermi (or HOMO) energy (hartree) = 0.12744 Average Vxc (hartree)= -0.32478
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33179 -0.29239 -0.09084 0.04238 0.06304 0.06330 0.08990 0.09017
0.16484 0.21034
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.50000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27891 -0.26137 -0.11641 -0.09387 -0.01320 0.01594 0.03665 0.05171
0.15744 0.16578
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27864 -0.26129 -0.11654 -0.09425 -0.01303 0.01583 0.03645 0.05162
0.15743 0.16568
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 4 -17.145067376019 6.009E-06 9.208E-08 2.933E-05
Fermi (or HOMO) energy (hartree) = 0.12744 Average Vxc (hartree)= -0.32478
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33183 -0.29245 -0.09085 0.04232 0.06313 0.06314 0.08998 0.08998
0.16487 0.21034
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.50000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27894 -0.26145 -0.11644 -0.09394 -0.01321 0.01595 0.03656 0.05172
0.15756 0.16583
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27877 -0.26137 -0.11642 -0.09406 -0.01311 0.01573 0.03650 0.05151
0.15729 0.16565
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 5 -17.145066891419 4.846E-07 1.192E-08 1.586E-06
Fermi (or HOMO) energy (hartree) = 0.12741 Average Vxc (hartree)= -0.32478
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33189 -0.29252 -0.09086 0.04228 0.06301 0.06313 0.08984 0.08996
0.16487 0.21032
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.50000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27902 -0.26154 -0.11646 -0.09398 -0.01324 0.01593 0.03651 0.05168
0.15760 0.16583
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27887 -0.26148 -0.11638 -0.09402 -0.01313 0.01565 0.03648 0.05142
0.15726 0.16567
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 6 -17.145066917817 -2.640E-08 8.033E-10 1.862E-07
Fermi (or HOMO) energy (hartree) = 0.12742 Average Vxc (hartree)= -0.32478
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33188 -0.29251 -0.09085 0.04229 0.06301 0.06316 0.08985 0.08999
0.16487 0.21033
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.50000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27900 -0.26152 -0.11646 -0.09398 -0.01323 0.01594 0.03652 0.05170
0.15760 0.16583
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27885 -0.26146 -0.11637 -0.09401 -0.01312 0.01564 0.03650 0.05142
0.15725 0.16567
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 7 -17.145066928289 -1.047E-08 7.877E-11 4.825E-09
Fermi (or HOMO) energy (hartree) = 0.12742 Average Vxc (hartree)= -0.32478
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33188 -0.29250 -0.09085 0.04229 0.06301 0.06317 0.08984 0.09000
0.16487 0.21033
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.50000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27900 -0.26152 -0.11646 -0.09398 -0.01323 0.01594 0.03652 0.05170
0.15760 0.16583
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27885 -0.26145 -0.11637 -0.09400 -0.01312 0.01564 0.03650 0.05142
0.15725 0.16567
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
At SCF step 7 nres2 = 4.82E-09 < tolvrs= 1.00E-08 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.84813483E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.79837821E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.05272361E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.5224061, 3.7694824, 0.0000000, ]
- [ -6.5224061, 3.7694824, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.2777954, ]
lattice_lengths: [ 7.53331, 7.53331, 12.27780, ]
lattice_angles: [ 90.000, 90.000, 119.950, ] # degrees, (23, 13, 12)
lattice_volume: 6.0372609E+02
convergence: {deltae: -1.047E-08, res2: 4.825E-09, residm: 7.877E-11, diffor: null, }
etotal : -1.71450669E+01
entropy : 0.00000000E+00
fermie : 1.27417548E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.84813483E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.79837821E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.05272361E-05, ]
pressure_GPa: 2.6883E+00
xred :
- [ 3.3333E-01, 6.6667E-01, 0.0000E+00, Al]
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, Al]
- [ 3.3333E-01, 6.6667E-01, 3.7609E-01, As]
- [ 6.6667E-01, 3.3333E-01, 8.7609E-01, As]
cartesian_forces: # hartree/bohr
- [ -1.30058135E-04, 2.95347199E-21, -1.37021482E-03, ]
- [ 1.30058135E-04, -2.95347199E-21, -1.37021482E-03, ]
- [ -1.42609397E-04, -1.33453566E-21, 1.37021482E-03, ]
- [ 1.42609397E-04, 1.33453566E-21, 1.37021482E-03, ]
force_length_stats: {min: 1.37637341E-03, max: 1.37761609E-03, mean: 1.37699475E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.01467 0.97465920
2 2.01467 0.97465920
3 2.20863 3.11496047
4 2.20863 3.11496047
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -1.897002500495954
Compensation charge over fft grid = -1.897106209769868
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.35165 0.00178 0.00000 0.00003 0.00000 0.00000 -0.00022 -0.00000
0.00178 12.93049 0.00000 -0.00017 -0.00000 0.00000 -0.00204 -0.00001
0.00000 0.00000 0.07793 0.00000 0.00000 -0.01036 0.00000 0.00000
0.00003 -0.00017 0.00000 0.07790 -0.00000 0.00000 -0.01037 0.00000
0.00000 -0.00000 0.00000 -0.00000 0.07793 0.00000 0.00000 -0.01036
0.00000 0.00000 -0.01036 0.00000 0.00000 0.09851 0.00000 0.00000
-0.00022 -0.00204 0.00000 -0.01037 0.00000 0.00000 0.09804 -0.00000
-0.00000 -0.00001 0.00000 0.00000 -0.01036 0.00000 -0.00000 0.09851
Atom # 4
0.25747 -0.05332 0.00000 0.00015 -0.00000 0.00000 0.00029 -0.00001
-0.05332 1.29319 0.00000 0.00004 -0.00000 0.00000 0.00030 -0.00001
0.00000 0.00000 -0.03867 0.00000 0.00000 -0.00656 0.00000 0.00000
0.00015 0.00004 0.00000 -0.03876 -0.00000 0.00000 -0.00671 -0.00000
-0.00000 -0.00000 0.00000 -0.00000 -0.03867 0.00000 -0.00000 -0.00656
0.00000 0.00000 -0.00656 0.00000 0.00000 -0.15616 0.00000 0.00000
0.00029 0.00030 0.00000 -0.00671 -0.00000 0.00000 -0.15634 -0.00001
-0.00001 -0.00001 0.00000 -0.00000 -0.00656 0.00000 -0.00001 -0.15615
Augmentation waves occupancies Rhoij:
Atom # 1
1.17117 0.00432 0.00000 0.08429 0.00065 0.00000 -0.00117 -0.00002
0.00432 0.00002 0.00000 -0.00010 0.00000 0.00000 0.00000 -0.00000
0.00000 0.00000 0.91462 0.00000 0.00000 -0.01321 0.00000 0.00000
0.08429 -0.00010 0.00000 0.76109 -0.00069 0.00000 -0.01220 0.00001
0.00065 0.00000 0.00000 -0.00069 0.91627 0.00000 0.00001 -0.01322
0.00000 0.00000 -0.01321 0.00000 0.00000 0.00022 0.00000 0.00000
-0.00117 0.00000 0.00000 -0.01220 0.00001 0.00000 0.00022 -0.00000
-0.00002 -0.00000 0.00000 0.00001 -0.01322 0.00000 -0.00000 0.00022
Atom # 4
1.70319 0.02098 0.00000 -0.02223 0.00009 0.00000 -0.00069 -0.00001
0.02098 0.00044 0.00000 0.00103 -0.00002 0.00000 0.00002 -0.00000
0.00000 0.00000 1.25299 0.00000 0.00000 0.03109 0.00000 0.00000
-0.02223 0.00103 0.00000 1.04855 -0.00002 0.00000 0.02975 -0.00001
0.00009 -0.00002 0.00000 -0.00002 1.25407 0.00000 -0.00001 0.03110
0.00000 0.00000 0.03109 0.00000 0.00000 0.00091 0.00000 0.00000
-0.00069 0.00002 0.00000 0.02975 -0.00001 0.00000 0.00092 -0.00000
-0.00001 -0.00000 0.00000 -0.00001 0.03110 0.00000 -0.00000 0.00091
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.311E-12; max= 78.768E-12
0.0000 0.0000 0.2500 1 7.87677E-11 kpt; spin; max resid(k); each band:
7.88E-11 7.03E-11 1.06E-11 9.77E-12 1.42E-12 3.58E-11 2.79E-12 3.70E-11
1.71E-11 3.12E-11
0.5000 0.0000 0.2500 1 5.06265E-11 kpt; spin; max resid(k); each band:
5.06E-11 4.21E-11 5.01E-11 1.38E-11 9.46E-12 4.02E-11 1.55E-11 4.18E-11
1.44E-11 1.40E-11
0.5000 0.5000 0.2500 1 4.77180E-11 kpt; spin; max resid(k); each band:
4.02E-11 4.77E-11 3.35E-11 3.10E-11 1.09E-11 1.03E-12 6.30E-12 3.13E-13
2.07E-11 1.11E-11
reduced coordinates (array xred) for 4 atoms
0.333333333333 0.666666666667 0.000000000000
0.666666666667 0.333333333333 0.500000000000
0.333333333333 0.666666666667 0.376085883730
0.666666666667 0.333333333333 0.876085883730
rms dE/dt= 9.7599E-03; max dE/dt= 1.5745E-02; dE/dt below (all hartree)
1 0.000848291971 -0.000848291971 0.015745011103
2 -0.000848291971 0.000848291971 0.015745011103
3 0.000930156401 -0.000930156401 -0.017901423258
4 -0.000930156401 0.000930156401 -0.017901423258
cartesian coordinates (angstrom) at end:
1 -1.15050288662776 1.99472417807121 0.00000000000000
2 1.15050288662776 1.99472417807121 3.24856474182627
3 -1.15050288662776 1.99472417807121 2.44347868356770
4 1.15050288662776 1.99472417807121 5.69204342539397
cartesian forces (hartree/bohr) at end:
1 -0.00013005813451 0.00000000000000 -0.00137021482016
2 0.00013005813451 -0.00000000000000 -0.00137021482016
3 -0.00014260939681 -0.00000000000000 0.00137021482016
4 0.00014260939681 0.00000000000000 0.00137021482016
frms,max,avg= 7.9500837E-04 1.3702148E-03 0.000E+00 0.000E+00 8.782E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00668785761135 0.00000000000000 -0.07045927306903
2 0.00668785761135 -0.00000000000000 -0.07045927306903
3 -0.00733326941453 -0.00000000000000 0.07045927306903
4 0.00733326941453 0.00000000000000 0.07045927306903
frms,max,avg= 4.0880971E-02 7.0459273E-02 0.000E+00 0.000E+00 4.516E-03 e/A
length scales= 7.538964814400 7.538964814400 12.277795374000 bohr
= 3.989448356142 3.989448356142 6.497129483653 angstroms
Fermi (or HOMO) energy (hartree) = 0.12742 Average Vxc (hartree)= -0.32478
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33188 -0.29250 -0.09085 0.04229 0.06301 0.06317 0.08984 0.09000
0.16487 0.21033
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.50000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27900 -0.26152 -0.11646 -0.09398 -0.01323 0.01594 0.03652 0.05170
0.15760 0.16583
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27885 -0.26145 -0.11637 -0.09400 -0.01312 0.01564 0.03650 0.05142
0.15725 0.16567
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 1.0073E-01 at reduced coord. 0.5556 0.4444 0.9000
)Next maximum= 1.0073E-01 at reduced coord. 0.4444 0.5556 0.4000
) Minimum= -1.9137E-03 at reduced coord. 0.3333 0.6667 0.0000
)Next minimum= -1.9137E-03 at reduced coord. 0.6667 0.3333 0.5000
Integrated= 1.6000E+01
--- !EnergyTerms
iteration_state : {dtset: 5, }
comment : Components of total free energy in Hartree
kinetic : 7.12549977306399E+00
hartree : 1.69122893136300E+00
xc : -5.37658221035249E+00
Ewald energy : -1.68754584931659E+01
psp_core : 1.40294305088568E+00
local_psp : -5.07488406228793E+00
spherical_terms : -3.78818802332992E-02
internal : -1.71451348907270E+01
'-kT*entropy' : -7.62842314206467E-18
total_energy : -1.71451348907270E+01
total_energy_eV : -4.66542846843050E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.17360124085186E+00
Ewald energy : -1.68754584931659E+01
psp_core : 1.40294305088568E+00
xc_dc : -6.57589428492956E-01
spherical_terms : 1.58639183336164E-01
internal : -1.71450669282889E+01
'-kT*entropy' : -7.62842314206467E-18
total_energy_dc : -1.71450669282889E+01
total_energy_dc_eV : -4.66540997491060E+02
...
===> extra information on forces <===
ewald contribution to reduced grads
1 0.007586367409 -0.007586367409 -0.124584954231
2 -0.007586367409 0.007586367409 -0.124584954231
3 0.008232068215 -0.008232068215 0.124584954231
4 -0.008232068215 0.008232068215 0.124584954231
nonlocal contribution to red. grads
1 0.003318701136 -0.003318701136 0.381607859269
2 -0.003318701136 0.003318701136 0.381607859269
3 -0.000579565289 0.000579565289 -0.103833492939
4 0.000579565289 -0.000579565289 -0.103833492939
local psp contribution to red. grads
1 -0.009940417030 0.009940417030 -0.230776045679
2 0.009940417030 -0.009940417030 -0.230776045679
3 -0.006647240143 0.006647240142 -0.042463887510
4 0.006647240143 -0.006647240142 -0.042463887510
core charge xc contribution to reduced grads
1 -0.000112739647 0.000112739647 -0.010494629565
2 0.000112739647 -0.000112739647 -0.010494629565
3 -0.000067372178 0.000067372178 0.003831246429
4 0.000067372178 -0.000067372178 0.003831246429
residual contribution to red. grads
1 -0.000003619896 0.000003619896 -0.000007218692
2 0.000003619896 -0.000003619896 -0.000007218692
3 -0.000007734205 0.000007734206 -0.000020243468
4 0.000007734205 -0.000007734206 -0.000020243468
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.84813483E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.79837821E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.05272361E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 2.6883E+00 GPa]
- sigma(1 1)= -5.43739948E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -5.29101047E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.66340279E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 4, nkpt: 3, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 432, }
cutoff_energies: {ecut: 6.0, pawecutdg: 6.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+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)= 6.5354640 3.7694824 0.0000000 G(1)= 0.0765057 0.1326442 0.0000000
R(2)= -6.5354640 3.7694824 0.0000000 G(2)= -0.0765057 0.1326442 0.0000000
R(3)= 0.0000000 0.0000000 12.2777954 G(3)= 0.0000000 0.0000000 0.0814478
Unit cell volume ucvol= 6.0493475E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20049582E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 30
ecut(hartree)= 6.000 => boxcut(ratio)= 2.16802
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 30
ecut(hartree)= 6.000 => boxcut(ratio)= 2.16802
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t96o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 404, make ikpt,npw= 1 404
- newkpt: read input wf with ikpt,npw= 2 432, make ikpt,npw= 2 432
- newkpt: read input wf with ikpt,npw= 2 432, make ikpt,npw= 3 432
_setup2: Arith. and geom. avg. npw (full set) are 425.000 424.823
================================================================================
--- !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 -17.139221019571 -1.714E+01 1.040E-01 2.628E-02
Fermi (or HOMO) energy (hartree) = 0.12644 Average Vxc (hartree)= -0.32443
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33209 -0.29274 -0.09121 0.04171 0.06152 0.06335 0.08871 0.08990
0.16383 0.20917
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.50000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27982 -0.26193 -0.11619 -0.09312 -0.01425 0.01522 0.03669 0.05104
0.15590 0.16447
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27757 -0.26183 -0.11486 -0.09247 -0.01123 0.01757 0.03616 0.05343
0.16743 0.18499
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 2 -17.145455137620 -6.234E-03 6.034E-06 3.795E-03
Fermi (or HOMO) energy (hartree) = 0.12606 Average Vxc (hartree)= -0.32463
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33270 -0.29349 -0.09133 0.04135 0.06117 0.06238 0.08800 0.08903
0.16370 0.20885
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.50000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.28032 -0.26285 -0.11659 -0.09406 -0.01405 0.01462 0.03593 0.05032
0.15633 0.16486
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27999 -0.26296 -0.11730 -0.09534 -0.01354 0.01526 0.03517 0.05093
0.15800 0.16571
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 3 -17.145288144702 1.670E-04 1.940E-06 2.229E-04
Fermi (or HOMO) energy (hartree) = 0.12647 Average Vxc (hartree)= -0.32454
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33190 -0.29252 -0.09107 0.04198 0.06227 0.06282 0.08919 0.08974
0.16372 0.20916
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.50000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27914 -0.26168 -0.11658 -0.09413 -0.01346 0.01526 0.03627 0.05109
0.15658 0.16515
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27918 -0.26173 -0.11689 -0.09444 -0.01350 0.01574 0.03612 0.05155
0.15724 0.16535
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 4 -17.145282780995 5.364E-06 6.864E-08 2.820E-05
Fermi (or HOMO) energy (hartree) = 0.12647 Average Vxc (hartree)= -0.32453
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33195 -0.29258 -0.09107 0.04193 0.06234 0.06266 0.08923 0.08955
0.16376 0.20918
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.50000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27918 -0.26176 -0.11660 -0.09419 -0.01345 0.01527 0.03619 0.05108
0.15669 0.16520
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27930 -0.26181 -0.11678 -0.09426 -0.01358 0.01565 0.03616 0.05144
0.15713 0.16533
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 5 -17.145282323823 4.572E-07 1.155E-08 1.488E-06
Fermi (or HOMO) energy (hartree) = 0.12645 Average Vxc (hartree)= -0.32453
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33200 -0.29265 -0.09108 0.04189 0.06235 0.06254 0.08923 0.08942
0.16377 0.20916
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.50000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27925 -0.26185 -0.11662 -0.09422 -0.01348 0.01525 0.03614 0.05105
0.15674 0.16520
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27939 -0.26191 -0.11673 -0.09423 -0.01359 0.01557 0.03615 0.05135
0.15710 0.16535
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 6 -17.145282340336 -1.651E-08 7.588E-10 1.838E-07
Fermi (or HOMO) energy (hartree) = 0.12645 Average Vxc (hartree)= -0.32452
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33199 -0.29263 -0.09107 0.04190 0.06238 0.06255 0.08926 0.08942
0.16377 0.20917
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.50000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27923 -0.26183 -0.11662 -0.09423 -0.01347 0.01526 0.03615 0.05107
0.15674 0.16520
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27937 -0.26189 -0.11672 -0.09421 -0.01358 0.01557 0.03616 0.05135
0.15709 0.16536
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 7 -17.145282350397 -1.006E-08 8.013E-11 5.379E-09
Fermi (or HOMO) energy (hartree) = 0.12646 Average Vxc (hartree)= -0.32452
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33198 -0.29263 -0.09107 0.04191 0.06238 0.06254 0.08927 0.08942
0.16377 0.20917
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.50000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27923 -0.26182 -0.11662 -0.09423 -0.01347 0.01527 0.03615 0.05107
0.15674 0.16520
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27937 -0.26189 -0.11672 -0.09420 -0.01358 0.01557 0.03617 0.05135
0.15709 0.16536
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
At SCF step 7 nres2 = 5.38E-09 < tolvrs= 1.00E-08 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.71687312E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.76654593E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.15646144E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.5354640, 3.7694824, 0.0000000, ]
- [ -6.5354640, 3.7694824, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.2777954, ]
lattice_lengths: [ 7.54462, 7.54462, 12.27780, ]
lattice_angles: [ 90.000, 90.000, 120.050, ] # degrees, (23, 13, 12)
lattice_volume: 6.0493475E+02
convergence: {deltae: -1.006E-08, res2: 5.379E-09, residm: 8.013E-11, diffor: null, }
etotal : -1.71452824E+01
entropy : 0.00000000E+00
fermie : 1.26455239E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.71687312E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.76654593E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.15646144E-05, ]
pressure_GPa: 2.5182E+00
xred :
- [ 3.3333E-01, 6.6667E-01, 0.0000E+00, Al]
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, Al]
- [ 3.3333E-01, 6.6667E-01, 3.7609E-01, As]
- [ 6.6667E-01, 3.3333E-01, 8.7609E-01, As]
cartesian_forces: # hartree/bohr
- [ 1.26649669E-04, -8.32990687E-21, -1.49663055E-03, ]
- [ -1.26649669E-04, 8.74430009E-21, -1.49663055E-03, ]
- [ 1.37376437E-04, -1.32573247E-20, 1.49663055E-03, ]
- [ -1.37376437E-04, 1.28429315E-20, 1.49663055E-03, ]
force_length_stats: {min: 1.50197974E-03, max: 1.50292225E-03, mean: 1.50245100E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.01467 0.97546966
2 2.01467 0.97546966
3 2.20863 3.10314932
4 2.20863 3.10314932
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -1.896864627738777
Compensation charge over fft grid = -1.896970355503518
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.35167 0.00176 0.00000 0.00003 -0.00000 0.00000 -0.00022 0.00000
0.00176 12.93003 0.00000 -0.00017 0.00000 0.00000 -0.00206 0.00002
0.00000 0.00000 0.07793 0.00000 0.00000 -0.01032 0.00000 0.00000
0.00003 -0.00017 0.00000 0.07790 0.00000 0.00000 -0.01033 -0.00000
-0.00000 0.00000 0.00000 0.00000 0.07793 0.00000 -0.00000 -0.01032
0.00000 0.00000 -0.01032 0.00000 0.00000 0.09838 0.00000 0.00000
-0.00022 -0.00206 0.00000 -0.01033 -0.00000 0.00000 0.09792 0.00000
0.00000 0.00002 0.00000 -0.00000 -0.01032 0.00000 0.00000 0.09838
Atom # 4
0.25763 -0.05346 0.00000 0.00014 0.00000 0.00000 0.00028 0.00001
-0.05346 1.29335 0.00000 0.00004 0.00000 0.00000 0.00030 0.00001
0.00000 0.00000 -0.03865 0.00000 0.00000 -0.00653 0.00000 0.00000
0.00014 0.00004 0.00000 -0.03874 0.00000 0.00000 -0.00667 0.00000
0.00000 0.00000 0.00000 0.00000 -0.03865 0.00000 0.00000 -0.00653
0.00000 0.00000 -0.00653 0.00000 0.00000 -0.15610 0.00000 0.00000
0.00028 0.00030 0.00000 -0.00667 0.00000 0.00000 -0.15628 0.00001
0.00001 0.00001 0.00000 0.00000 -0.00653 0.00000 0.00001 -0.15611
Augmentation waves occupancies Rhoij:
Atom # 1
1.17145 0.00430 0.00000 0.08504 -0.00066 0.00000 -0.00119 0.00002
0.00430 0.00002 0.00000 -0.00010 -0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.91354 0.00000 0.00000 -0.01319 0.00000 0.00000
0.08504 -0.00010 0.00000 0.76047 0.00069 0.00000 -0.01218 -0.00001
-0.00066 -0.00000 0.00000 0.00069 0.91191 0.00000 -0.00001 -0.01318
0.00000 0.00000 -0.01319 0.00000 0.00000 0.00022 0.00000 0.00000
-0.00119 0.00000 0.00000 -0.01218 -0.00001 0.00000 0.00022 0.00000
0.00002 0.00000 0.00000 -0.00001 -0.01318 0.00000 0.00000 0.00022
Atom # 4
1.70363 0.02091 0.00000 -0.02220 -0.00012 0.00000 -0.00071 0.00001
0.02091 0.00044 0.00000 0.00101 0.00002 0.00000 0.00002 0.00000
0.00000 0.00000 1.25256 0.00000 0.00000 0.03104 0.00000 0.00000
-0.02220 0.00101 0.00000 1.04827 0.00000 0.00000 0.02972 0.00001
-0.00012 0.00002 0.00000 0.00000 1.25152 0.00000 0.00001 0.03103
0.00000 0.00000 0.03104 0.00000 0.00000 0.00091 0.00000 0.00000
-0.00071 0.00002 0.00000 0.02972 0.00001 0.00000 0.00091 0.00000
0.00001 0.00000 0.00000 0.00001 0.03103 0.00000 0.00000 0.00091
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.947E-12; max= 80.134E-12
0.0000 0.0000 0.2500 1 8.01337E-11 kpt; spin; max resid(k); each band:
8.01E-11 7.04E-11 1.12E-11 1.04E-11 3.53E-11 1.22E-12 3.60E-11 2.61E-12
1.87E-11 3.77E-11
0.5000 0.0000 0.2500 1 5.34414E-11 kpt; spin; max resid(k); each band:
4.95E-11 4.07E-11 5.34E-11 1.58E-11 1.02E-11 4.16E-11 1.64E-11 4.26E-11
1.47E-11 1.45E-11
0.5000 0.5000 0.2500 1 4.88820E-11 kpt; spin; max resid(k); each band:
4.15E-11 4.89E-11 3.34E-11 3.07E-11 1.09E-11 1.12E-12 6.00E-12 3.20E-13
2.09E-11 1.17E-11
reduced coordinates (array xred) for 4 atoms
0.333333333333 0.666666666667 0.000000000000
0.666666666667 0.333333333333 0.500000000000
0.333333333333 0.666666666667 0.376085883730
0.666666666667 0.333333333333 0.876085883730
rms dE/dt= 1.0649E-02; max dE/dt= 1.7331E-02; dE/dt below (all hartree)
1 -0.000827714352 0.000827714352 0.017331005147
2 0.000827714352 -0.000827714352 0.017331005147
3 -0.000897818756 0.000897818756 -0.019419642194
4 0.000897818756 -0.000897818756 -0.019419642194
cartesian coordinates (angstrom) at end:
1 -1.15280619570934 1.99472417807121 0.00000000000000
2 1.15280619570934 1.99472417807121 3.24856474182627
3 -1.15280619570934 1.99472417807121 2.44347868356770
4 1.15280619570934 1.99472417807121 5.69204342539397
cartesian forces (hartree/bohr) at end:
1 0.00012664966922 -0.00000000000000 -0.00149663055224
2 -0.00012664966922 0.00000000000000 -0.00149663055224
3 0.00013737643693 -0.00000000000000 0.00149663055224
4 -0.00013737643693 0.00000000000000 0.00149663055224
frms,max,avg= 8.6744053E-04 1.4966306E-03 0.000E+00 0.000E+00 8.506E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00651258729411 -0.00000000000000 -0.07695983083267
2 -0.00651258729411 0.00000000000000 -0.07695983083267
3 0.00706417982090 -0.00000000000000 0.07695983083267
4 -0.00706417982090 0.00000000000000 0.07695983083267
frms,max,avg= 4.4605582E-02 7.6959831E-02 0.000E+00 0.000E+00 4.374E-03 e/A
length scales= 7.538964814400 7.538964814400 12.277795374000 bohr
= 3.989448356142 3.989448356142 6.497129483653 angstroms
Fermi (or HOMO) energy (hartree) = 0.12646 Average Vxc (hartree)= -0.32452
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33198 -0.29263 -0.09107 0.04191 0.06238 0.06254 0.08927 0.08942
0.16377 0.20917
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.50000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27923 -0.26182 -0.11662 -0.09423 -0.01347 0.01527 0.03615 0.05107
0.15674 0.16520
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27937 -0.26189 -0.11672 -0.09420 -0.01358 0.01557 0.03617 0.05135
0.15709 0.16536
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 1.0057E-01 at reduced coord. 0.8889 0.4444 0.9000
)Next maximum= 1.0057E-01 at reduced coord. 0.5556 0.1111 0.9000
) Minimum= -1.9063E-03 at reduced coord. 0.3333 0.6667 0.0000
)Next minimum= -1.9063E-03 at reduced coord. 0.6667 0.3333 0.5000
Integrated= 1.6000E+01
--- !EnergyTerms
iteration_state : {dtset: 6, }
comment : Components of total free energy in Hartree
kinetic : 7.12064781631352E+00
hartree : 1.69397824278826E+00
xc : -5.37457433425841E+00
Ewald energy : -1.68640663094269E+01
psp_core : 1.40013996786785E+00
local_psp : -5.08347229712658E+00
spherical_terms : -3.80079005698493E-02
internal : -1.71453548144121E+01
'-kT*entropy' : -7.55261880796144E-18
total_energy : -1.71453548144121E+01
total_energy_eV : -4.66548831270866E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.17928956618065E+00
Ewald energy : -1.68640663094269E+01
psp_core : 1.40013996786785E+00
xc_dc : -6.60869718477127E-01
spherical_terms : 1.58803275819362E-01
internal : -1.71452823503974E+01
'-kT*entropy' : -7.55261880796144E-18
total_energy_dc : -1.71452823503974E+01
total_energy_dc_eV : -4.66546859424747E+02
...
===> extra information on forces <===
ewald contribution to reduced grads
1 -0.007584828050 0.007584828050 -0.106545144821
2 0.007584828050 -0.007584828050 -0.106545144821
3 -0.008233785504 0.008233785504 0.106545144821
4 0.008233785504 -0.008233785504 0.106545144821
nonlocal contribution to red. grads
1 -0.003336287681 0.003336287681 0.389702613006
2 0.003336287681 -0.003336287681 0.389702613006
3 0.000603704282 -0.000603704282 -0.102721003121
4 -0.000603704282 0.000603704282 -0.102721003121
local psp contribution to red. grads
1 0.009987291092 -0.009987291092 -0.255034372555
2 -0.009987291092 0.009987291092 -0.255034372555
3 0.006675296994 -0.006675296994 -0.027264313522
4 -0.006675296994 0.006675296994 -0.027264313522
core charge xc contribution to reduced grads
1 0.000109989206 -0.000109989206 -0.010785748013
2 -0.000109989206 0.000109989206 -0.010785748013
3 0.000065625122 -0.000065625122 0.004042035830
4 -0.000065625122 0.000065625122 0.004042035830
residual contribution to red. grads
1 -0.000003878918 0.000003878918 -0.000006342471
2 0.000003878918 -0.000003878918 -0.000006342471
3 -0.000008659648 0.000008659649 -0.000021506202
4 0.000008659648 -0.000008659649 -0.000021506202
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.71687312E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.76654593E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.15646144E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 2.5182E+00 GPa]
- sigma(1 1)= -5.05121427E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -5.19735669E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.69392351E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 22 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 22, }
dimensions: {natom: 4, nkpt: 2, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 432, }
cutoff_energies: {ecut: 6.0, pawecutdg: 6.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+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)= 6.5289350 3.7694824 0.0000000 G(1)= 0.0765822 0.1326442 0.0000000
R(2)= -6.5289350 3.7694824 0.0000000 G(2)= -0.0765822 0.1326442 0.0000000
R(3)= 0.0000000 0.0000000 12.2777954 G(3)= 0.0000000 0.0000000 0.0814478
Unit cell volume ucvol= 6.0433042E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 30
ecut(hartree)= 6.000 => boxcut(ratio)= 2.16976
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 30
ecut(hartree)= 6.000 => boxcut(ratio)= 2.16976
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t96o_DS1_WFK
P newkpt: treating 10 bands with npw= 404 for ikpt= 1 by node 0
P newkpt: treating 10 bands with npw= 432 for ikpt= 2 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 425.000 424.823
================================================================================
--- !BeginCycle
iteration_state: {dtset: 22, }
solver: {iscf: 17, nstep: 200, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -17.145176621664 -1.715E+01 2.864E-21 1.823E-17
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09096 0.04210 0.06277 0.06277 0.08963 0.08963
0.16432 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01560 0.03633 0.05138
0.15717 0.16552
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
At SCF step 1 nres2 = 1.82E-17 < tolvrs= 1.00E-08 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.78229663E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.78229663E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.10625580E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 22, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.5289350, 3.7694824, 0.0000000, ]
- [ -6.5289350, 3.7694824, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.2777954, ]
lattice_lengths: [ 7.53896, 7.53896, 12.27780, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 6.0433042E+02
convergence: {deltae: -1.715E+01, res2: 1.823E-17, residm: 2.864E-21, diffor: null, }
etotal : -1.71451766E+01
entropy : 0.00000000E+00
fermie : 1.26936750E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.78229663E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.78229663E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.10625580E-05, ]
pressure_GPa: 2.6027E+00
xred :
- [ 3.3333E-01, 6.6667E-01, 0.0000E+00, Al]
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, Al]
- [ 3.3333E-01, 6.6667E-01, 3.7609E-01, As]
- [ 6.6667E-01, 3.3333E-01, 8.7609E-01, As]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -1.43490832E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -1.43490832E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, 1.43490832E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, 1.43490832E-03, ]
force_length_stats: {min: 1.43490832E-03, max: 1.43490832E-03, mean: 1.43490832E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.01467 0.97505624
2 2.01467 0.97505624
3 2.20863 3.10177090
4 2.20863 3.10177090
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -1.896893422338542
Compensation charge over fft grid = -1.897042210206706
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.35166 0.00177 0.00000 0.00003 0.00000 0.00000 -0.00022 0.00000
0.00177 12.93027 0.00000 -0.00017 0.00000 0.00000 -0.00205 0.00000
0.00000 0.00000 0.07793 0.00000 0.00000 -0.01034 0.00000 0.00000
0.00003 -0.00017 0.00000 0.07790 0.00000 0.00000 -0.01035 0.00000
0.00000 0.00000 0.00000 0.00000 0.07793 0.00000 0.00000 -0.01034
0.00000 0.00000 -0.01034 0.00000 0.00000 0.09845 0.00000 0.00000
-0.00022 -0.00205 0.00000 -0.01035 0.00000 0.00000 0.09798 0.00000
0.00000 0.00000 0.00000 0.00000 -0.01034 0.00000 0.00000 0.09845
Atom # 4
0.25755 -0.05339 0.00000 0.00014 0.00000 0.00000 0.00029 0.00000
-0.05339 1.29327 0.00000 0.00004 0.00000 0.00000 0.00030 0.00000
0.00000 0.00000 -0.03866 0.00000 0.00000 -0.00655 0.00000 0.00000
0.00014 0.00004 0.00000 -0.03875 0.00000 0.00000 -0.00669 0.00000
0.00000 0.00000 0.00000 0.00000 -0.03866 0.00000 0.00000 -0.00655
0.00000 0.00000 -0.00655 0.00000 0.00000 -0.15613 0.00000 0.00000
0.00029 0.00030 0.00000 -0.00669 0.00000 0.00000 -0.15631 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00655 0.00000 0.00000 -0.15613
Augmentation waves occupancies Rhoij:
Atom # 1
1.17130 0.00431 0.00000 0.08467 0.00000 0.00000 -0.00118 0.00000
0.00431 0.00002 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.91407 0.00000 0.00000 -0.01320 0.00000 0.00000
0.08467 -0.00010 0.00000 0.76077 0.00000 0.00000 -0.01219 0.00000
0.00000 0.00000 0.00000 0.00000 0.91407 0.00000 0.00000 -0.01320
0.00000 0.00000 -0.01320 0.00000 0.00000 0.00022 0.00000 0.00000
-0.00118 0.00000 0.00000 -0.01219 0.00000 0.00000 0.00022 0.00000
0.00000 0.00000 0.00000 0.00000 -0.01320 0.00000 0.00000 0.00022
Atom # 4
1.70341 0.02094 0.00000 -0.02222 0.00000 0.00000 -0.00070 0.00000
0.02094 0.00044 0.00000 0.00102 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 1.25280 0.00000 0.00000 0.03106 0.00000 0.00000
-0.02222 0.00102 0.00000 1.04842 0.00000 0.00000 0.02973 0.00000
0.00000 0.00000 0.00000 0.00000 1.25280 0.00000 0.00000 0.03106
0.00000 0.00000 0.03106 0.00000 0.00000 0.00091 0.00000 0.00000
-0.00070 0.00002 0.00000 0.02973 0.00000 0.00000 0.00092 0.00000
0.00000 0.00000 0.00000 0.00000 0.03106 0.00000 0.00000 0.00091
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.630E-23; max= 28.645E-22
0.0000 0.0000 0.2500 1 2.86447E-21 kpt; spin; max resid(k); each band:
8.46E-23 5.40E-23 1.46E-23 3.52E-23 7.65E-24 7.62E-24 8.13E-23 7.51E-23
1.04E-22 2.86E-21
0.5000 0.0000 0.2500 1 1.54175E-21 kpt; spin; max resid(k); each band:
2.26E-23 1.30E-23 8.04E-24 1.73E-23 4.65E-24 5.70E-26 2.74E-23 2.14E-25
3.63E-22 1.54E-21
reduced coordinates (array xred) for 4 atoms
0.333333333333 0.666666666667 0.000000000000
0.666666666667 0.333333333333 0.500000000000
0.333333333333 0.666666666667 0.376085883730
0.666666666667 0.333333333333 0.876085883730
rms dE/dt= 1.0190E-02; max dE/dt= 1.6549E-02; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.016548616877
2 0.000000000000 0.000000000000 0.016548616877
3 0.000000000000 0.000000000000 -0.018686404620
4 0.000000000000 0.000000000000 -0.018686404620
cartesian coordinates (angstrom) at end:
1 -1.15165454116847 1.99472417807121 0.00000000000000
2 1.15165454116847 1.99472417807121 3.24856474182627
3 -1.15165454116847 1.99472417807121 2.44347868356770
4 1.15165454116847 1.99472417807121 5.69204342539397
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00143490832123
2 -0.00000000000000 -0.00000000000000 -0.00143490832123
3 -0.00000000000000 -0.00000000000000 0.00143490832123
4 -0.00000000000000 -0.00000000000000 0.00143490832123
frms,max,avg= 8.2844471E-04 1.4349083E-03 0.000E+00 0.000E+00 8.706E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.07378594636935
2 -0.00000000000000 -0.00000000000000 -0.07378594636935
3 -0.00000000000000 -0.00000000000000 0.07378594636935
4 -0.00000000000000 -0.00000000000000 0.07378594636935
frms,max,avg= 4.2600336E-02 7.3785946E-02 0.000E+00 0.000E+00 4.477E-03 e/A
length scales= 7.538964814400 7.538964814400 12.277795374000 bohr
= 3.989448356142 3.989448356142 6.497129483653 angstroms
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09096 0.04210 0.06277 0.06277 0.08963 0.08963
0.16432 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01560 0.03633 0.05138
0.15717 0.16552
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 1.0061E-01 at reduced coord. 0.8889 0.4444 0.9000
)Next maximum= 1.0061E-01 at reduced coord. 0.5556 0.4444 0.9000
) Minimum= -1.9100E-03 at reduced coord. 0.3333 0.6667 0.0000
)Next minimum= -1.9100E-03 at reduced coord. 0.6667 0.3333 0.5000
Integrated= 1.6000E+01
--- !EnergyTerms
iteration_state : {dtset: 22, }
comment : Components of total free energy in Hartree
kinetic : 7.12308761345252E+00
hartree : 1.69259406235331E+00
xc : -5.37557540625158E+00
Ewald energy : -1.68697612425042E+01
psp_core : 1.40154010783535E+00
local_psp : -5.07916905063830E+00
spherical_terms : -3.78926995670703E-02
internal : -1.71451766153199E+01
'-kT*entropy' : -7.55261880796144E-18
total_energy : -1.71451766153199E+01
total_energy_eV : -4.66543982226966E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 22, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.17645583940037E+00
Ewald energy : -1.68697612425042E+01
psp_core : 1.40154010783535E+00
xc_dc : -6.59220705424231E-01
spherical_terms : 1.58721057828960E-01
internal : -1.71451766216645E+01
'-kT*entropy' : -7.55261880796144E-18
total_energy_dc : -1.71451766216645E+01
total_energy_dc_eV : -4.66543982399609E+02
...
===> extra information on forces <===
ewald contribution to reduced grads
1 0.000000000000 -0.000000000000 -0.115553653437
2 -0.000000000000 0.000000000000 -0.115553653437
3 0.000000000000 -0.000000000000 0.115553653437
4 0.000000000000 0.000000000000 0.115553653437
nonlocal contribution to red. grads
1 0.000000000000 -0.000000000000 0.385666244241
2 -0.000000000000 0.000000000000 0.385666244241
3 0.000000000000 -0.000000000000 -0.103295658190
4 -0.000000000000 0.000000000000 -0.103295658190
local psp contribution to red. grads
1 -0.000000000000 0.000000000000 -0.242923987457
2 0.000000000000 -0.000000000000 -0.242923987457
3 -0.000000000000 0.000000000000 -0.034882812896
4 -0.000000000000 -0.000000000000 -0.034882812896
core charge xc contribution to reduced grads
1 -0.000000000000 0.000000000000 -0.010639985557
2 -0.000000000000 0.000000000000 -0.010639985557
3 -0.000000000000 -0.000000000000 0.003938412269
4 -0.000000000000 0.000000000000 0.003938412269
residual contribution to red. grads
1 0.000000000000 -0.000000000000 -0.000000000914
2 0.000000000000 -0.000000000000 -0.000000000914
3 0.000000000000 -0.000000000000 0.000000000760
4 0.000000000000 -0.000000000000 0.000000000760
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.78229663E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.78229663E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.10625580E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 2.6027E+00 GPa]
- sigma(1 1)= -5.24369685E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -5.24369685E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.67915250E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 23 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 23, }
dimensions: {natom: 4, nkpt: 4, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 432, }
cutoff_energies: {ecut: 6.0, pawecutdg: 6.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+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)= 6.5289350 3.7694824 0.0000000 G(1)= 0.0765822 0.1326442 0.0000000
R(2)= -6.5289350 3.7694824 0.0000000 G(2)= -0.0765822 0.1326442 0.0000000
R(3)= 0.0000000 0.0000000 12.2777954 G(3)= 0.0000000 0.0000000 0.0814478
Unit cell volume ucvol= 6.0433042E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 30
ecut(hartree)= 6.000 => boxcut(ratio)= 2.16976
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 30
ecut(hartree)= 6.000 => boxcut(ratio)= 2.16976
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t96o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 404, make ikpt,npw= 1 404
- newkpt: read input wf with ikpt,npw= 2 432, make ikpt,npw= 2 432
- newkpt: read input wf with ikpt,npw= 1 404, make ikpt,npw= 3 432
- newkpt: read input wf with ikpt,npw= 2 432, make ikpt,npw= 4 432
_setup2: Arith. and geom. avg. npw (full set) are 425.000 424.823
================================================================================
--- !BeginCycle
iteration_state: {dtset: 23, }
solver: {iscf: 17, nstep: 200, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -17.141241431141 -1.714E+01 1.268E-01 1.387E-01
Fermi (or HOMO) energy (hartree) = 0.12773 Average Vxc (hartree)= -0.32221
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.32199 -0.28077 -0.08629 0.05019 0.07066 0.07316 0.09951 0.10110
0.16593 0.21416
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.26746 -0.24717 -0.11260 -0.08717 -0.00946 0.02258 0.04495 0.05963
0.15604 0.16633
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.26552 -0.24749 -0.11294 -0.09037 -0.00618 0.02335 0.04305 0.06030
0.15895 0.17298
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.26452 -0.24727 -0.11025 -0.08668 -0.00521 0.02581 0.04427 0.06294
0.16690 0.19770
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 2 -17.145592036523 -4.351E-03 1.485E-04 7.958E-03
Fermi (or HOMO) energy (hartree) = 0.12810 Average Vxc (hartree)= -0.32391
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33021 -0.29071 -0.08957 0.04365 0.06320 0.06505 0.09016 0.09178
0.16510 0.21079
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27756 -0.25948 -0.11495 -0.09174 -0.01261 0.01633 0.03837 0.05213
0.15667 0.16597
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.27683 -0.25957 -0.11587 -0.09382 -0.01174 0.01717 0.03719 0.05300
0.15826 0.16683
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27693 -0.25956 -0.11574 -0.09354 -0.01180 0.01696 0.03733 0.05277
0.15815 0.16680
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 3 -17.145206737144 3.853E-04 2.520E-06 1.030E-03
Fermi (or HOMO) energy (hartree) = 0.12734 Average Vxc (hartree)= -0.32434
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33129 -0.29188 -0.09038 0.04277 0.06294 0.06365 0.08982 0.09050
0.16458 0.21010
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27849 -0.26087 -0.11596 -0.09331 -0.01291 0.01584 0.03714 0.05163
0.15696 0.16579
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.27826 -0.26086 -0.11634 -0.09400 -0.01273 0.01618 0.03677 0.05197
0.15755 0.16595
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27829 -0.26086 -0.11631 -0.09393 -0.01275 0.01612 0.03681 0.05191
0.15751 0.16594
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 4 -17.145175997819 3.074E-05 7.038E-07 4.310E-05
Fermi (or HOMO) energy (hartree) = 0.12697 Average Vxc (hartree)= -0.32458
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33191 -0.29255 -0.09086 0.04219 0.06277 0.06283 0.08960 0.08969
0.16438 0.20979
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27909 -0.26167 -0.11647 -0.09407 -0.01322 0.01559 0.03642 0.05136
0.15720 0.16563
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.27909 -0.26165 -0.11652 -0.09408 -0.01328 0.01564 0.03642 0.05141
0.15723 0.16556
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27909 -0.26165 -0.11651 -0.09407 -0.01329 0.01564 0.03643 0.05141
0.15722 0.16555
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 5 -17.145176401944 -4.041E-07 2.489E-08 3.601E-06
Fermi (or HOMO) energy (hartree) = 0.12695 Average Vxc (hartree)= -0.32463
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09093 0.04212 0.06276 0.06280 0.08961 0.08965
0.16435 0.20977
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11653 -0.09410 -0.01332 0.01561 0.03635 0.05139
0.15720 0.16555
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11653 -0.09410 -0.01333 0.01562 0.03635 0.05139
0.15719 0.16553
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27912 -0.26167 -0.11651 -0.09407 -0.01334 0.01560 0.03637 0.05138
0.15717 0.16552
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 6 -17.145176498652 -9.671E-08 1.049E-09 2.799E-07
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32464
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33192 -0.29256 -0.09095 0.04211 0.06275 0.06281 0.08961 0.08967
0.16433 0.20976
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27910 -0.26166 -0.11655 -0.09412 -0.01333 0.01562 0.03633 0.05141
0.15719 0.16553
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.27910 -0.26166 -0.11654 -0.09410 -0.01334 0.01561 0.03634 0.05139
0.15717 0.16552
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27911 -0.26166 -0.11652 -0.09407 -0.01335 0.01560 0.03636 0.05137
0.15715 0.16551
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 7 -17.145176502267 -3.615E-09 3.758E-10 3.060E-08
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29256 -0.09096 0.04210 0.06274 0.06281 0.08960 0.08967
0.16433 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27910 -0.26167 -0.11656 -0.09413 -0.01334 0.01562 0.03632 0.05140
0.15719 0.16553
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01561 0.03634 0.05139
0.15717 0.16552
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27912 -0.26167 -0.11652 -0.09407 -0.01336 0.01559 0.03635 0.05137
0.15715 0.16551
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 8 -17.145176503531 -1.264E-09 1.005E-10 4.502E-09
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09096 0.04210 0.06274 0.06281 0.08960 0.08967
0.16432 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27910 -0.26167 -0.11656 -0.09413 -0.01334 0.01562 0.03632 0.05140
0.15719 0.16553
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01561 0.03634 0.05138
0.15717 0.16552
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27912 -0.26167 -0.11653 -0.09408 -0.01336 0.01559 0.03635 0.05137
0.15715 0.16551
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
At SCF step 8 nres2 = 4.50E-09 < tolvrs= 1.00E-08 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.77964594E-04 sigma(3 2)= -1.32024921E-07
sigma(2 2)= -1.78515743E-04 sigma(3 1)= -2.28880871E-07
sigma(3 3)= 9.10506722E-05 sigma(2 1)= -1.55794333E-07
--- !ResultsGS
iteration_state: {dtset: 23, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.5289350, 3.7694824, 0.0000000, ]
- [ -6.5289350, 3.7694824, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.2777954, ]
lattice_lengths: [ 7.53896, 7.53896, 12.27780, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 6.0433042E+02
convergence: {deltae: -1.264E-09, res2: 4.502E-09, residm: 1.005E-10, diffor: null, }
etotal : -1.71451765E+01
entropy : 0.00000000E+00
fermie : 1.26937462E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.77964594E-04, -1.55794333E-07, -2.28880871E-07, ]
- [ -1.55794333E-07, -1.78515743E-04, -1.32024921E-07, ]
- [ -2.28880871E-07, -1.32024921E-07, 9.10506722E-05, ]
pressure_GPa: 2.6031E+00
xred :
- [ 3.3313E-01, 6.6667E-01, 0.0000E+00, Al]
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, Al]
- [ 3.3333E-01, 6.6667E-01, 3.7609E-01, As]
- [ 6.6667E-01, 3.3333E-01, 8.7609E-01, As]
cartesian_forces: # hartree/bohr
- [ 1.34862184E-04, 7.74478137E-05, -1.43390845E-03, ]
- [ 8.03807920E-07, 7.83230391E-07, -1.43490781E-03, ]
- [ -8.37660271E-06, -6.03222444E-06, 1.43461508E-03, ]
- [ -1.27289389E-04, -7.21988196E-05, 1.43420119E-03, ]
force_length_stats: {min: 1.43465221E-03, max: 1.44231738E-03, mean: 1.43838140E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.01467 0.97506127
2 2.01467 0.97504943
3 2.20863 3.10177850
4 2.20863 3.10176442
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -1.896886067288632
Compensation charge over fft grid = -1.897042501168164
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.35166 0.00177 -0.00000 0.00003 -0.00000 0.00000 -0.00022 0.00000
0.00177 12.93026 -0.00000 -0.00017 -0.00000 0.00000 -0.00205 0.00001
-0.00000 -0.00000 0.07793 0.00000 0.00000 -0.01034 -0.00000 -0.00000
0.00003 -0.00017 0.00000 0.07790 0.00000 -0.00000 -0.01035 -0.00000
-0.00000 -0.00000 0.00000 0.00000 0.07793 -0.00000 -0.00000 -0.01034
0.00000 0.00000 -0.01034 -0.00000 -0.00000 0.09845 0.00000 0.00000
-0.00022 -0.00205 -0.00000 -0.01035 -0.00000 0.00000 0.09798 0.00000
0.00000 0.00001 -0.00000 -0.00000 -0.01034 0.00000 0.00000 0.09844
Atom # 4
0.25755 -0.05338 0.00000 0.00014 0.00000 0.00000 0.00029 0.00001
-0.05338 1.29327 0.00000 0.00004 -0.00000 0.00000 0.00030 0.00000
0.00000 0.00000 -0.03866 0.00000 0.00000 -0.00654 0.00000 0.00000
0.00014 0.00004 0.00000 -0.03875 0.00000 0.00000 -0.00669 0.00000
0.00000 -0.00000 0.00000 0.00000 -0.03866 0.00000 0.00000 -0.00655
0.00000 0.00000 -0.00654 0.00000 0.00000 -0.15612 0.00000 0.00000
0.00029 0.00030 0.00000 -0.00669 0.00000 0.00000 -0.15631 0.00000
0.00001 0.00000 0.00000 0.00000 -0.00655 0.00000 0.00000 -0.15614
Augmentation waves occupancies Rhoij:
Atom # 1
1.17130 0.00431 -0.00021 0.08466 -0.00035 0.00000 -0.00118 0.00001
0.00431 0.00002 -0.00000 -0.00010 -0.00000 0.00000 0.00000 0.00000
-0.00021 -0.00000 0.91465 0.00019 0.00033 -0.01321 -0.00000 -0.00000
0.08466 -0.00010 0.00019 0.76078 0.00033 -0.00000 -0.01219 -0.00001
-0.00035 -0.00000 0.00033 0.00033 0.91351 -0.00000 -0.00001 -0.01319
0.00000 0.00000 -0.01321 -0.00000 -0.00000 0.00022 0.00000 0.00000
-0.00118 0.00000 -0.00000 -0.01219 -0.00001 0.00000 0.00022 0.00000
0.00001 0.00000 -0.00000 -0.00001 -0.01319 0.00000 0.00000 0.00022
Atom # 4
1.70341 0.02094 0.00001 -0.02222 0.00003 0.00000 -0.00070 0.00001
0.02094 0.00044 0.00000 0.00102 0.00001 0.00000 0.00002 0.00000
0.00001 0.00000 1.25276 0.00002 -0.00003 0.03107 0.00000 0.00000
-0.02222 0.00102 0.00002 1.04842 0.00005 0.00000 0.02973 0.00000
0.00003 0.00001 -0.00003 0.00005 1.25285 0.00000 0.00000 0.03106
0.00000 0.00000 0.03107 0.00000 0.00000 0.00091 0.00000 0.00000
-0.00070 0.00002 0.00000 0.02973 0.00000 0.00000 0.00092 0.00000
0.00001 0.00000 0.00000 0.00000 0.03106 0.00000 0.00000 0.00091
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 46.252E-12; max= 10.052E-11
0.0000 0.0000 0.2500 1 1.00521E-10 kpt; spin; max resid(k); each band:
1.01E-10 8.39E-11 3.02E-11 2.30E-11 6.06E-11 5.28E-11 6.01E-11 5.10E-11
2.55E-11 4.25E-11
0.5000 0.0000 0.2500 1 7.70405E-11 kpt; spin; max resid(k); each band:
7.70E-11 7.52E-11 6.12E-11 4.48E-11 2.36E-11 4.75E-11 2.42E-11 4.51E-11
1.70E-11 2.27E-11
0.0000 0.5000 0.2500 1 8.08787E-11 kpt; spin; max resid(k); each band:
8.09E-11 7.93E-11 5.58E-11 4.28E-11 2.36E-11 5.22E-11 2.23E-11 4.97E-11
1.41E-11 1.47E-11
0.5000 0.5000 0.2500 1 8.34216E-11 kpt; spin; max resid(k); each band:
8.34E-11 7.98E-11 5.43E-11 3.87E-11 2.29E-11 5.99E-11 2.21E-11 5.38E-11
1.63E-11 1.49E-11
reduced coordinates (array xred) for 4 atoms
0.333133333333 0.666666666667 0.000000000000
0.666666666667 0.333333333333 0.500000000000
0.333333333333 0.666666666667 0.376085883730
0.666666666667 0.333333333333 0.876085883730
rms dE/dt= 1.0200E-02; max dE/dt= 1.6551E-02; dE/dt below (all hartree)
1 -0.001179647927 0.000592002040 0.016538467755
2 -0.000015403697 0.000005729407 0.016550737738
3 0.000070225344 -0.000028518161 -0.018680677120
4 0.001096013022 -0.000555478206 -0.018675595485
cartesian coordinates (angstrom) at end:
1 -1.15234553389317 1.99432523323559 0.00000000000000
2 1.15165454116847 1.99472417807121 3.24856474182627
3 -1.15165454116847 1.99472417807121 2.44347868356770
4 1.15165454116847 1.99472417807121 5.69204342539397
cartesian forces (hartree/bohr) at end:
1 0.00013486218424 0.00007744781367 -0.00143390844994
2 0.00000080380792 0.00000078323039 -0.00143490781362
3 -0.00000837660271 -0.00000603222444 0.00143461507592
4 -0.00012728938945 -0.00007219881962 0.00143420118764
frms,max,avg= 8.3045251E-04 1.4349078E-03 8.146E-07 5.000E-07 8.689E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00693489176021 0.00398252636848 -0.07373453092451
2 0.00004133346164 0.00004027532267 -0.07378592026693
3 -0.00043074219371 -0.00031018942635 0.07377086709038
4 -0.00654548302815 -0.00371261226480 0.07374958410106
frms,max,avg= 4.2703581E-02 7.3785920E-02 4.189E-05 2.571E-05 4.468E-03 e/A
length scales= 7.538964814400 7.538964814400 12.277795374000 bohr
= 3.989448356142 3.989448356142 6.497129483653 angstroms
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09096 0.04210 0.06274 0.06281 0.08960 0.08967
0.16432 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27910 -0.26167 -0.11656 -0.09413 -0.01334 0.01562 0.03632 0.05140
0.15719 0.16553
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01561 0.03634 0.05138
0.15717 0.16552
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27912 -0.26167 -0.11653 -0.09408 -0.01336 0.01559 0.03635 0.05137
0.15715 0.16551
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 1.0063E-01 at reduced coord. 0.8889 0.4444 0.9000
)Next maximum= 1.0061E-01 at reduced coord. 0.4444 0.5556 0.4000
) Minimum= -1.9100E-03 at reduced coord. 0.3333 0.6667 0.0000
)Next minimum= -1.9100E-03 at reduced coord. 0.6667 0.3333 0.5000
Integrated= 1.6000E+01
--- !EnergyTerms
iteration_state : {dtset: 23, }
comment : Components of total free energy in Hartree
kinetic : 7.12308790906389E+00
hartree : 1.69260152468733E+00
xc : -5.37557820627098E+00
Ewald energy : -1.68697610001191E+01
psp_core : 1.40154010783535E+00
local_psp : -5.07919009824781E+00
spherical_terms : -3.78986454699000E-02
internal : -1.71451984085212E+01
'-kT*entropy' : -7.55261880796144E-18
total_energy : -1.71451984085212E+01
total_energy_eV : -4.66544575250133E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 23, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.17644886910784E+00
Ewald energy : -1.68697610001191E+01
psp_core : 1.40154010783535E+00
xc_dc : -6.59227671903996E-01
spherical_terms : 1.58720929764825E-01
internal : -1.71451765035308E+01
'-kT*entropy' : -7.55261880796144E-18
total_energy_dc : -1.71451765035308E+01
total_energy_dc_eV : -4.66543979185029E+02
...
===> extra information on forces <===
ewald contribution to reduced grads
1 -0.002423849926 0.001209676920 -0.115556454928
2 0.000098367752 -0.000049128693 -0.115553653437
3 -0.000848195322 0.000424097661 0.115554630486
4 0.003173677496 -0.001584645888 0.115555477878
nonlocal contribution to red. grads
1 -0.001851532845 0.000923070021 0.385623367806
2 0.000098572372 -0.000047215278 0.385726924252
3 0.000142713678 -0.000070218236 -0.103296666446
4 -0.000062309391 0.000029928444 -0.103294931023
local psp contribution to red. grads
1 0.003048014703 -0.001515254585 -0.242873333252
2 -0.000213444343 0.000100346198 -0.242995663119
3 0.000785514125 -0.000378031071 -0.034873140999
4 -0.001996845635 0.000977797888 -0.034859677077
core charge xc contribution to reduced grads
1 0.000050677948 -0.000025313985 -0.010641062782
2 -0.000002371408 0.000001274728 -0.010638133683
3 0.000004458957 -0.000003052810 0.003935163613
4 -0.000034281817 0.000018132561 0.003940581366
residual contribution to red. grads
1 -0.000002957807 -0.000000176330 -0.000014049090
2 0.000003471930 0.000000452452 0.000011263725
3 -0.000014266094 -0.000001313704 -0.000000663775
4 0.000015772368 0.000003308789 -0.000017046629
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.77964594E-04 sigma(3 2)= -1.32024921E-07
sigma(2 2)= -1.78515743E-04 sigma(3 1)= -2.28880871E-07
sigma(3 3)= 9.10506722E-05 sigma(2 1)= -1.55794333E-07
-Cartesian components of stress tensor (GPa) [Pressure= 2.6031E+00 GPa]
- sigma(1 1)= -5.23589825E+00 sigma(3 2)= -3.88430662E-03
- sigma(2 2)= -5.25211359E+00 sigma(3 1)= -6.73390659E-03
- sigma(3 3)= 2.67880281E+00 sigma(2 1)= -4.58362676E-03
================================================================================
== DATASET 24 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 24, }
dimensions: {natom: 4, nkpt: 4, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 432, }
cutoff_energies: {ecut: 6.0, pawecutdg: 6.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+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)= 6.5289350 3.7694824 0.0000000 G(1)= 0.0765822 0.1326442 0.0000000
R(2)= -6.5289350 3.7694824 0.0000000 G(2)= -0.0765822 0.1326442 0.0000000
R(3)= 0.0000000 0.0000000 12.2777954 G(3)= 0.0000000 0.0000000 0.0814478
Unit cell volume ucvol= 6.0433042E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 30
ecut(hartree)= 6.000 => boxcut(ratio)= 2.16976
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 30
ecut(hartree)= 6.000 => boxcut(ratio)= 2.16976
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t96o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 404, make ikpt,npw= 1 404
- newkpt: read input wf with ikpt,npw= 2 432, make ikpt,npw= 2 432
- newkpt: read input wf with ikpt,npw= 1 404, make ikpt,npw= 3 432
- newkpt: read input wf with ikpt,npw= 2 432, make ikpt,npw= 4 432
_setup2: Arith. and geom. avg. npw (full set) are 425.000 424.823
================================================================================
--- !BeginCycle
iteration_state: {dtset: 24, }
solver: {iscf: 17, nstep: 200, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -17.141353257428 -1.714E+01 1.265E-01 1.387E-01
Fermi (or HOMO) energy (hartree) = 0.12773 Average Vxc (hartree)= -0.32221
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.32200 -0.28078 -0.08629 0.05019 0.07056 0.07326 0.09941 0.10120
0.16593 0.21416
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.26750 -0.24717 -0.11255 -0.08707 -0.00950 0.02253 0.04501 0.05957
0.15597 0.16630
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.26553 -0.24749 -0.11296 -0.09038 -0.00621 0.02333 0.04305 0.06031
0.15895 0.17298
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.26450 -0.24728 -0.11033 -0.08683 -0.00518 0.02585 0.04420 0.06299
0.16696 0.19773
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 2 -17.145595684504 -4.242E-03 1.509E-04 7.990E-03
Fermi (or HOMO) energy (hartree) = 0.12810 Average Vxc (hartree)= -0.32391
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33021 -0.29070 -0.08956 0.04365 0.06314 0.06511 0.09011 0.09184
0.16510 0.21079
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27758 -0.25947 -0.11491 -0.09167 -0.01264 0.01629 0.03842 0.05209
0.15662 0.16595
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.27683 -0.25957 -0.11587 -0.09382 -0.01173 0.01717 0.03720 0.05300
0.15826 0.16683
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27690 -0.25956 -0.11578 -0.09361 -0.01177 0.01700 0.03730 0.05282
0.15820 0.16682
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 3 -17.145206963918 3.887E-04 2.566E-06 1.033E-03
Fermi (or HOMO) energy (hartree) = 0.12734 Average Vxc (hartree)= -0.32434
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33129 -0.29188 -0.09038 0.04277 0.06288 0.06371 0.08976 0.09056
0.16458 0.21010
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27851 -0.26087 -0.11593 -0.09325 -0.01293 0.01581 0.03717 0.05159
0.15691 0.16577
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.27826 -0.26086 -0.11634 -0.09400 -0.01273 0.01618 0.03678 0.05197
0.15755 0.16595
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27827 -0.26086 -0.11634 -0.09399 -0.01272 0.01616 0.03678 0.05195
0.15755 0.16597
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 4 -17.145175993403 3.097E-05 7.107E-07 4.344E-05
Fermi (or HOMO) energy (hartree) = 0.12697 Average Vxc (hartree)= -0.32458
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33191 -0.29256 -0.09086 0.04219 0.06270 0.06289 0.08954 0.08975
0.16438 0.20979
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11644 -0.09401 -0.01325 0.01556 0.03645 0.05133
0.15716 0.16561
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.27909 -0.26165 -0.11652 -0.09408 -0.01328 0.01564 0.03642 0.05141
0.15723 0.16556
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27908 -0.26165 -0.11654 -0.09413 -0.01326 0.01567 0.03639 0.05144
0.15726 0.16557
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 5 -17.145176400397 -4.070E-07 2.491E-08 3.656E-06
Fermi (or HOMO) energy (hartree) = 0.12695 Average Vxc (hartree)= -0.32463
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09093 0.04212 0.06273 0.06283 0.08958 0.08968
0.16435 0.20977
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27913 -0.26167 -0.11650 -0.09405 -0.01334 0.01558 0.03638 0.05136
0.15716 0.16553
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11653 -0.09410 -0.01333 0.01562 0.03635 0.05139
0.15719 0.16553
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27910 -0.26167 -0.11654 -0.09413 -0.01332 0.01563 0.03633 0.05141
0.15721 0.16554
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 6 -17.145176498719 -9.832E-08 1.038E-09 2.830E-07
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32464
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33192 -0.29256 -0.09095 0.04211 0.06274 0.06282 0.08960 0.08968
0.16433 0.20976
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27911 -0.26166 -0.11652 -0.09406 -0.01335 0.01559 0.03636 0.05137
0.15715 0.16551
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.27910 -0.26166 -0.11654 -0.09410 -0.01334 0.01561 0.03634 0.05139
0.15717 0.16552
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27909 -0.26166 -0.11655 -0.09413 -0.01333 0.01563 0.03633 0.05141
0.15719 0.16553
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 7 -17.145176502238 -3.519E-09 3.588E-10 3.124E-08
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29256 -0.09096 0.04210 0.06274 0.06281 0.08960 0.08967
0.16433 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27912 -0.26167 -0.11652 -0.09407 -0.01336 0.01559 0.03635 0.05137
0.15715 0.16551
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01561 0.03634 0.05139
0.15717 0.16552
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27910 -0.26167 -0.11656 -0.09413 -0.01333 0.01562 0.03632 0.05140
0.15719 0.16553
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 8 -17.145176503519 -1.281E-09 1.026E-10 4.478E-09
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09096 0.04210 0.06274 0.06281 0.08960 0.08967
0.16432 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27912 -0.26167 -0.11653 -0.09408 -0.01336 0.01559 0.03635 0.05137
0.15715 0.16551
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01561 0.03634 0.05138
0.15717 0.16552
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27910 -0.26167 -0.11656 -0.09413 -0.01334 0.01562 0.03632 0.05140
0.15719 0.16553
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
At SCF step 8 nres2 = 4.48E-09 < tolvrs= 1.00E-08 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.78519225E-04 sigma(3 2)= 1.32228954E-07
sigma(2 2)= -1.77960911E-04 sigma(3 1)= 2.28861022E-07
sigma(3 3)= 9.10508698E-05 sigma(2 1)= 1.64211462E-07
--- !ResultsGS
iteration_state: {dtset: 24, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.5289350, 3.7694824, 0.0000000, ]
- [ -6.5289350, 3.7694824, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.2777954, ]
lattice_lengths: [ 7.53896, 7.53896, 12.27780, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 6.0433042E+02
convergence: {deltae: -1.281E-09, res2: 4.478E-09, residm: 1.026E-10, diffor: null, }
etotal : -1.71451765E+01
entropy : 0.00000000E+00
fermie : 1.26937471E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.78519225E-04, 1.64211462E-07, 2.28861022E-07, ]
- [ 1.64211462E-07, -1.77960911E-04, 1.32228954E-07, ]
- [ 2.28861022E-07, 1.32228954E-07, 9.10508698E-05, ]
pressure_GPa: 2.6031E+00
xred :
- [ 3.3353E-01, 6.6667E-01, 0.0000E+00, Al]
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, Al]
- [ 3.3333E-01, 6.6667E-01, 3.7609E-01, As]
- [ 6.6667E-01, 3.3333E-01, 8.7609E-01, As]
cartesian_forces: # hartree/bohr
- [ -1.35404344E-04, -7.85908666E-05, -1.43389919E-03, ]
- [ -4.22171851E-07, 9.78182935E-08, -1.43493773E-03, ]
- [ 7.01070497E-06, 2.86638035E-06, 1.43466631E-03, ]
- [ 1.28815811E-04, 7.56266679E-05, 1.43417062E-03, ]
force_length_stats: {min: 1.43468630E-03, max: 1.44242080E-03, mean: 1.43849339E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.01467 0.97506105
2 2.01467 0.97504936
3 2.20863 3.10177840
4 2.20863 3.10176479
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -1.896886021085778
Compensation charge over fft grid = -1.897042489275734
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.35166 0.00177 0.00000 0.00003 0.00000 -0.00000 -0.00022 -0.00000
0.00177 12.93026 0.00000 -0.00017 0.00000 -0.00000 -0.00205 -0.00001
0.00000 0.00000 0.07793 -0.00000 -0.00000 -0.01034 0.00000 0.00000
0.00003 -0.00017 -0.00000 0.07790 -0.00000 0.00000 -0.01035 0.00000
0.00000 0.00000 -0.00000 -0.00000 0.07793 0.00000 0.00000 -0.01034
-0.00000 -0.00000 -0.01034 0.00000 0.00000 0.09844 -0.00000 -0.00000
-0.00022 -0.00205 0.00000 -0.01035 0.00000 -0.00000 0.09798 -0.00000
-0.00000 -0.00001 0.00000 0.00000 -0.01034 -0.00000 -0.00000 0.09845
Atom # 4
0.25755 -0.05338 -0.00000 0.00014 -0.00000 -0.00000 0.00029 -0.00000
-0.05338 1.29327 0.00000 0.00004 0.00000 -0.00000 0.00030 -0.00000
-0.00000 0.00000 -0.03866 -0.00000 -0.00000 -0.00655 -0.00000 -0.00000
0.00014 0.00004 -0.00000 -0.03875 -0.00000 -0.00000 -0.00669 -0.00000
-0.00000 0.00000 -0.00000 -0.00000 -0.03866 -0.00000 -0.00000 -0.00654
-0.00000 -0.00000 -0.00655 -0.00000 -0.00000 -0.15614 -0.00000 -0.00000
0.00029 0.00030 -0.00000 -0.00669 -0.00000 -0.00000 -0.15631 -0.00000
-0.00000 -0.00000 -0.00000 -0.00000 -0.00654 -0.00000 -0.00000 -0.15612
Augmentation waves occupancies Rhoij:
Atom # 1
1.17130 0.00431 0.00020 0.08466 0.00035 -0.00000 -0.00118 -0.00001
0.00431 0.00002 0.00000 -0.00010 0.00000 -0.00000 0.00000 -0.00000
0.00020 0.00000 0.91351 -0.00019 -0.00033 -0.01319 0.00000 0.00000
0.08466 -0.00010 -0.00019 0.76078 -0.00033 0.00000 -0.01219 0.00001
0.00035 0.00000 -0.00033 -0.00033 0.91466 0.00000 0.00001 -0.01321
-0.00000 -0.00000 -0.01319 0.00000 0.00000 0.00022 -0.00000 -0.00000
-0.00118 0.00000 0.00000 -0.01219 0.00001 -0.00000 0.00022 -0.00000
-0.00001 -0.00000 0.00000 0.00001 -0.01321 -0.00000 -0.00000 0.00022
Atom # 4
1.70341 0.02094 -0.00002 -0.02222 -0.00003 -0.00000 -0.00070 -0.00001
0.02094 0.00044 -0.00000 0.00102 -0.00001 -0.00000 0.00002 -0.00000
-0.00002 -0.00000 1.25285 -0.00003 0.00003 0.03106 -0.00000 -0.00000
-0.02222 0.00102 -0.00003 1.04842 -0.00005 -0.00000 0.02973 -0.00000
-0.00003 -0.00001 0.00003 -0.00005 1.25276 -0.00000 -0.00000 0.03107
-0.00000 -0.00000 0.03106 -0.00000 -0.00000 0.00091 -0.00000 -0.00000
-0.00070 0.00002 -0.00000 0.02973 -0.00000 -0.00000 0.00092 -0.00000
-0.00001 -0.00000 -0.00000 -0.00000 0.03107 -0.00000 -0.00000 0.00091
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 47.147E-12; max= 10.257E-11
0.0000 0.0000 0.2500 1 1.02568E-10 kpt; spin; max resid(k); each band:
1.03E-10 8.56E-11 3.08E-11 2.35E-11 5.38E-11 6.12E-11 5.25E-11 6.10E-11
2.59E-11 4.09E-11
0.5000 0.0000 0.2500 1 7.88523E-11 kpt; spin; max resid(k); each band:
7.89E-11 7.68E-11 6.19E-11 4.51E-11 2.39E-11 4.82E-11 2.46E-11 4.62E-11
1.70E-11 2.28E-11
0.0000 0.5000 0.2500 1 8.25924E-11 kpt; spin; max resid(k); each band:
8.26E-11 8.10E-11 5.67E-11 4.73E-11 2.41E-11 5.33E-11 2.27E-11 5.07E-11
1.46E-11 1.50E-11
0.5000 0.5000 0.2500 1 8.50099E-11 kpt; spin; max resid(k); each band:
8.50E-11 8.15E-11 5.54E-11 3.97E-11 2.34E-11 6.08E-11 2.25E-11 5.46E-11
1.65E-11 1.52E-11
reduced coordinates (array xred) for 4 atoms
0.333533333333 0.666666666667 0.000000000000
0.666666666667 0.333333333333 0.500000000000
0.333333333333 0.666666666667 0.376085883730
0.666666666667 0.333333333333 0.876085883730
rms dE/dt= 1.0200E-02; max dE/dt= 1.6551E-02; dE/dt below (all hartree)
1 0.001186886243 -0.000591315139 0.016538334149
2 0.000008980792 -0.000006640915 0.016551085160
3 -0.000049984024 0.000031451809 -0.018681326042
4 -0.001119510276 0.000552440813 -0.018675240110
cartesian coordinates (angstrom) at end:
1 -1.15096354844377 1.99512312290682 0.00000000000000
2 1.15165454116847 1.99472417807121 3.24856474182627
3 -1.15165454116847 1.99472417807121 2.44347868356770
4 1.15165454116847 1.99472417807121 5.69204342539397
cartesian forces (hartree/bohr) at end:
1 -0.00013540434444 -0.00007859086658 -0.00143389919146
2 -0.00000042217185 0.00000009781829 -0.00143493773384
3 0.00000701070497 0.00000286638035 0.00143466630572
4 0.00012881581133 0.00007562666794 0.00143417061958
frms,max,avg= 8.3051727E-04 1.4349377E-03 -7.742E-07 -4.082E-07 8.689E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00696277075649 -0.00404130450780 -0.07373405483454
2 -0.00002170894762 0.00000503001847 -0.07378745882651
3 0.00036050491379 0.00014739519173 0.07377350143234
4 0.00662397479032 0.00388887929760 0.07374801222872
frms,max,avg= 4.2706912E-02 7.3787459E-02 -3.981E-05 -2.099E-05 4.468E-03 e/A
length scales= 7.538964814400 7.538964814400 12.277795374000 bohr
= 3.989448356142 3.989448356142 6.497129483653 angstroms
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09096 0.04210 0.06274 0.06281 0.08960 0.08967
0.16432 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27912 -0.26167 -0.11653 -0.09408 -0.01336 0.01559 0.03635 0.05137
0.15715 0.16551
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01561 0.03634 0.05138
0.15717 0.16552
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27910 -0.26167 -0.11656 -0.09413 -0.01334 0.01562 0.03632 0.05140
0.15719 0.16553
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 1.0063E-01 at reduced coord. 0.5556 0.4444 0.9000
)Next maximum= 1.0061E-01 at reduced coord. 0.1111 0.5556 0.4000
) Minimum= -1.9100E-03 at reduced coord. 0.3333 0.6667 0.0000
)Next minimum= -1.9100E-03 at reduced coord. 0.6667 0.3333 0.5000
Integrated= 1.6000E+01
--- !EnergyTerms
iteration_state : {dtset: 24, }
comment : Components of total free energy in Hartree
kinetic : 7.12308799344793E+00
hartree : 1.69260155514221E+00
xc : -5.37557821437280E+00
Ewald energy : -1.68697610001191E+01
psp_core : 1.40154010783535E+00
local_psp : -5.07919059110178E+00
spherical_terms : -3.78970877949834E-02
internal : -1.71451972369632E+01
'-kT*entropy' : -7.55261880796144E-18
total_energy : -1.71451972369632E+01
total_energy_eV : -4.66544543370417E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 24, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.17644884675883E+00
Ewald energy : -1.68697610001191E+01
psp_core : 1.40154010783535E+00
xc_dc : -6.59227714735921E-01
spherical_terms : 1.58720950259351E-01
internal : -1.71451765035192E+01
'-kT*entropy' : -7.55261880796144E-18
total_energy_dc : -1.71451765035192E+01
total_energy_dc_eV : -4.66543979184713E+02
...
===> extra information on forces <===
ewald contribution to reduced grads
1 0.002423849926 -0.001214173006 -0.115556454928
2 -0.000098367752 0.000049239059 -0.115553653437
3 0.000848195322 -0.000424097661 0.115554630486
4 -0.003173677496 0.001589031607 0.115555477878
nonlocal contribution to red. grads
1 0.001844043676 -0.000924742152 0.385623749650
2 -0.000089769251 0.000046511489 0.385727506226
3 -0.000139627415 0.000070861380 -0.103296399068
4 0.000059070298 -0.000030946900 -0.103294674783
local psp contribution to red. grads
1 -0.003027012021 0.001522121623 -0.242873022069
2 0.000190770604 -0.000101386614 -0.242997398143
3 -0.000738012939 0.000383167998 -0.034876547404
4 0.001942944872 -0.000991042115 -0.034858570127
core charge xc contribution to reduced grads
1 -0.000050991581 0.000025522335 -0.010641034979
2 0.000002905704 -0.000001365761 -0.010638105426
3 -0.000007273200 0.000002838247 0.003935243749
4 0.000037256657 -0.000017671308 0.003940601049
residual contribution to red. grads
1 -0.000003003757 -0.000000043939 -0.000014903525
2 0.000003441487 0.000000360912 0.000012735939
3 -0.000013265790 -0.000001318154 0.000001746195
4 0.000014895393 0.000003069530 -0.000018074127
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.78519225E-04 sigma(3 2)= 1.32228954E-07
sigma(2 2)= -1.77960911E-04 sigma(3 1)= 2.28861022E-07
sigma(3 3)= 9.10508698E-05 sigma(2 1)= 1.64211462E-07
-Cartesian components of stress tensor (GPa) [Pressure= 2.6031E+00 GPa]
- sigma(1 1)= -5.25221604E+00 sigma(3 2)= 3.89030950E-03
- sigma(2 2)= -5.23578989E+00 sigma(3 1)= 6.73332259E-03
- sigma(3 3)= 2.67880862E+00 sigma(2 1)= 4.83126721E-03
================================================================================
== DATASET 25 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 25, }
dimensions: {natom: 4, nkpt: 4, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 432, }
cutoff_energies: {ecut: 6.0, pawecutdg: 6.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+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)= 6.5289350 3.7694824 0.0000000 G(1)= 0.0765822 0.1326442 0.0000000
R(2)= -6.5289350 3.7694824 0.0000000 G(2)= -0.0765822 0.1326442 0.0000000
R(3)= 0.0000000 0.0000000 12.2777954 G(3)= 0.0000000 0.0000000 0.0814478
Unit cell volume ucvol= 6.0433042E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 30
ecut(hartree)= 6.000 => boxcut(ratio)= 2.16976
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 30
ecut(hartree)= 6.000 => boxcut(ratio)= 2.16976
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t96o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 404, make ikpt,npw= 1 404
- newkpt: read input wf with ikpt,npw= 2 432, make ikpt,npw= 2 432
- newkpt: read input wf with ikpt,npw= 1 404, make ikpt,npw= 3 432
- newkpt: read input wf with ikpt,npw= 2 432, make ikpt,npw= 4 432
_setup2: Arith. and geom. avg. npw (full set) are 425.000 424.823
================================================================================
--- !BeginCycle
iteration_state: {dtset: 25, }
solver: {iscf: 17, nstep: 200, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -17.141192126502 -1.714E+01 1.270E-01 1.387E-01
Fermi (or HOMO) energy (hartree) = 0.12773 Average Vxc (hartree)= -0.32221
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.32199 -0.28077 -0.08629 0.05019 0.07071 0.07311 0.09956 0.10106
0.16593 0.21416
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.26744 -0.24716 -0.11263 -0.08722 -0.00944 0.02261 0.04493 0.05966
0.15607 0.16635
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.26552 -0.24749 -0.11293 -0.09037 -0.00617 0.02335 0.04305 0.06030
0.15895 0.17298
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.26453 -0.24726 -0.11021 -0.08661 -0.00523 0.02579 0.04430 0.06291
0.16686 0.19768
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 2 -17.145589908051 -4.398E-03 1.474E-04 7.943E-03
Fermi (or HOMO) energy (hartree) = 0.12810 Average Vxc (hartree)= -0.32391
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33021 -0.29071 -0.08957 0.04364 0.06323 0.06502 0.09019 0.09175
0.16510 0.21079
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27755 -0.25948 -0.11497 -0.09178 -0.01260 0.01634 0.03835 0.05215
0.15669 0.16598
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.27684 -0.25957 -0.11587 -0.09382 -0.01174 0.01717 0.03719 0.05300
0.15826 0.16683
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27694 -0.25956 -0.11572 -0.09350 -0.01182 0.01694 0.03735 0.05275
0.15812 0.16678
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 3 -17.145206252175 3.837E-04 2.500E-06 1.028E-03
Fermi (or HOMO) energy (hartree) = 0.12734 Average Vxc (hartree)= -0.32434
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33129 -0.29188 -0.09038 0.04277 0.06297 0.06362 0.08985 0.09047
0.16458 0.21010
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27848 -0.26087 -0.11598 -0.09334 -0.01290 0.01585 0.03712 0.05165
0.15698 0.16580
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.27826 -0.26086 -0.11634 -0.09400 -0.01273 0.01618 0.03677 0.05197
0.15755 0.16595
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27830 -0.26086 -0.11629 -0.09390 -0.01276 0.01611 0.03683 0.05189
0.15749 0.16593
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 4 -17.145175646736 3.061E-05 7.012E-07 4.296E-05
Fermi (or HOMO) energy (hartree) = 0.12697 Average Vxc (hartree)= -0.32458
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33191 -0.29255 -0.09086 0.04219 0.06278 0.06282 0.08962 0.08967
0.16438 0.20979
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27908 -0.26167 -0.11649 -0.09410 -0.01321 0.01560 0.03640 0.05138
0.15722 0.16564
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.27909 -0.26165 -0.11652 -0.09408 -0.01328 0.01564 0.03642 0.05141
0.15723 0.16556
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27910 -0.26165 -0.11650 -0.09404 -0.01330 0.01562 0.03644 0.05139
0.15720 0.16554
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 5 -17.145176046725 -4.000E-07 2.496E-08 3.569E-06
Fermi (or HOMO) energy (hartree) = 0.12695 Average Vxc (hartree)= -0.32463
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09093 0.04212 0.06273 0.06283 0.08958 0.08969
0.16435 0.20977
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27910 -0.26167 -0.11655 -0.09413 -0.01331 0.01563 0.03633 0.05141
0.15722 0.16556
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11653 -0.09410 -0.01333 0.01562 0.03635 0.05139
0.15719 0.16553
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27913 -0.26167 -0.11650 -0.09404 -0.01335 0.01559 0.03638 0.05136
0.15715 0.16551
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 6 -17.145176143619 -9.689E-08 1.059E-09 2.801E-07
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32464
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33192 -0.29256 -0.09095 0.04211 0.06272 0.06285 0.08958 0.08970
0.16433 0.20976
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27909 -0.26166 -0.11657 -0.09415 -0.01332 0.01564 0.03631 0.05142
0.15721 0.16554
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.27910 -0.26166 -0.11654 -0.09410 -0.01334 0.01561 0.03634 0.05139
0.15717 0.16552
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27912 -0.26166 -0.11651 -0.09405 -0.01336 0.01558 0.03638 0.05136
0.15713 0.16550
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 7 -17.145176147117 -3.498E-09 3.849E-10 3.050E-08
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29256 -0.09096 0.04210 0.06271 0.06284 0.08957 0.08970
0.16433 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27909 -0.26167 -0.11657 -0.09416 -0.01332 0.01564 0.03630 0.05142
0.15721 0.16554
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01561 0.03634 0.05139
0.15717 0.16552
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27913 -0.26167 -0.11651 -0.09405 -0.01337 0.01558 0.03637 0.05135
0.15713 0.16550
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 8 -17.145176148453 -1.336E-09 9.481E-11 4.238E-09
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09096 0.04210 0.06271 0.06284 0.08956 0.08970
0.16432 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27909 -0.26167 -0.11657 -0.09416 -0.01333 0.01564 0.03630 0.05142
0.15721 0.16554
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01561 0.03634 0.05138
0.15717 0.16552
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27913 -0.26167 -0.11651 -0.09405 -0.01337 0.01557 0.03637 0.05135
0.15713 0.16550
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
At SCF step 8 nres2 = 4.24E-09 < tolvrs= 1.00E-08 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.77689205E-04 sigma(3 2)= -2.64995249E-07
sigma(2 2)= -1.78794362E-04 sigma(3 1)= -4.57271233E-07
sigma(3 3)= 9.10507534E-05 sigma(2 1)= -3.16793374E-07
--- !ResultsGS
iteration_state: {dtset: 25, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.5289350, 3.7694824, 0.0000000, ]
- [ -6.5289350, 3.7694824, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.2777954, ]
lattice_lengths: [ 7.53896, 7.53896, 12.27780, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 6.0433042E+02
convergence: {deltae: -1.336E-09, res2: 4.238E-09, residm: 9.481E-11, diffor: null, }
etotal : -1.71451761E+01
entropy : 0.00000000E+00
fermie : 1.26937437E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.77689205E-04, -3.16793374E-07, -4.57271233E-07, ]
- [ -3.16793374E-07, -1.78794362E-04, -2.64995249E-07, ]
- [ -4.57271233E-07, -2.64995249E-07, 9.10507534E-05, ]
pressure_GPa: 2.6031E+00
xred :
- [ 3.3293E-01, 6.6667E-01, 0.0000E+00, Al]
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, Al]
- [ 3.3333E-01, 6.6667E-01, 3.7609E-01, As]
- [ 6.6667E-01, 3.3333E-01, 8.7609E-01, As]
cartesian_forces: # hartree/bohr
- [ 2.69854599E-04, 1.55942699E-04, -1.43354372E-03, ]
- [ 1.35426652E-06, 1.05457924E-06, -1.43499196E-03, ]
- [ -1.60025225E-05, -1.03377685E-05, 1.43467143E-03, ]
- [ -2.55206343E-04, -1.46659510E-04, 1.43386425E-03, ]
force_length_stats: {min: 1.43479792E-03, max: 1.46703348E-03, mean: 1.45014718E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.01467 0.97505978
2 2.01467 0.97504965
3 2.20863 3.10177729
4 2.20863 3.10176579
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -1.896886021263236
Compensation charge over fft grid = -1.897042420063931
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.35166 0.00177 -0.00000 0.00003 -0.00000 0.00000 -0.00022 0.00000
0.00177 12.93026 -0.00000 -0.00017 -0.00000 0.00001 -0.00205 0.00001
-0.00000 -0.00000 0.07793 0.00000 0.00000 -0.01034 -0.00000 -0.00000
0.00003 -0.00017 0.00000 0.07790 0.00000 -0.00000 -0.01035 -0.00000
-0.00000 -0.00000 0.00000 0.00000 0.07793 -0.00000 -0.00000 -0.01034
0.00000 0.00001 -0.01034 -0.00000 -0.00000 0.09845 0.00000 0.00000
-0.00022 -0.00205 -0.00000 -0.01035 -0.00000 0.00000 0.09798 0.00000
0.00000 0.00001 -0.00000 -0.00000 -0.01034 0.00000 0.00000 0.09844
Atom # 4
0.25755 -0.05339 0.00000 0.00014 0.00000 0.00001 0.00029 0.00001
-0.05339 1.29327 -0.00000 0.00004 -0.00000 0.00000 0.00030 0.00001
0.00000 -0.00000 -0.03866 0.00000 0.00000 -0.00654 0.00000 0.00000
0.00014 0.00004 0.00000 -0.03875 0.00000 0.00000 -0.00669 0.00000
0.00000 -0.00000 0.00000 0.00000 -0.03866 0.00000 0.00000 -0.00655
0.00001 0.00000 -0.00654 0.00000 0.00000 -0.15612 0.00000 0.00001
0.00029 0.00030 0.00000 -0.00669 0.00000 0.00000 -0.15631 0.00001
0.00001 0.00001 0.00000 0.00000 -0.00655 0.00001 0.00001 -0.15615
Augmentation waves occupancies Rhoij:
Atom # 1
1.17130 0.00431 -0.00041 0.08466 -0.00071 0.00001 -0.00118 0.00001
0.00431 0.00002 -0.00000 -0.00010 -0.00000 0.00000 0.00000 0.00000
-0.00041 -0.00000 0.91523 0.00038 0.00066 -0.01322 -0.00001 -0.00001
0.08466 -0.00010 0.00038 0.76078 0.00066 -0.00001 -0.01219 -0.00001
-0.00071 -0.00000 0.00066 0.00066 0.91293 -0.00001 -0.00001 -0.01318
0.00001 0.00000 -0.01322 -0.00001 -0.00001 0.00022 0.00000 0.00000
-0.00118 0.00000 -0.00001 -0.01219 -0.00001 0.00000 0.00022 0.00000
0.00001 0.00000 -0.00001 -0.00001 -0.01318 0.00000 0.00000 0.00022
Atom # 4
1.70341 0.02094 0.00003 -0.02222 0.00006 0.00001 -0.00070 0.00001
0.02094 0.00044 0.00001 0.00102 0.00001 0.00000 0.00002 0.00000
0.00003 0.00001 1.25271 0.00005 -0.00006 0.03107 0.00000 0.00001
-0.02222 0.00102 0.00005 1.04842 0.00009 0.00000 0.02973 0.00001
0.00006 0.00001 -0.00006 0.00009 1.25290 0.00001 0.00001 0.03105
0.00001 0.00000 0.03107 0.00000 0.00001 0.00091 0.00000 0.00000
-0.00070 0.00002 0.00000 0.02973 0.00001 0.00000 0.00092 0.00000
0.00001 0.00000 0.00001 0.00001 0.03105 0.00000 0.00000 0.00091
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 44.112E-12; max= 94.815E-12
0.0000 0.0000 0.2500 1 9.48147E-11 kpt; spin; max resid(k); each band:
9.48E-11 7.85E-11 2.80E-11 2.15E-11 5.78E-11 5.05E-11 5.71E-11 4.88E-11
2.49E-11 4.28E-11
0.5000 0.0000 0.2500 1 7.22250E-11 kpt; spin; max resid(k); each band:
7.22E-11 7.06E-11 5.89E-11 4.33E-11 2.21E-11 4.59E-11 2.26E-11 4.34E-11
1.66E-11 2.14E-11
0.0000 0.5000 0.2500 1 7.56543E-11 kpt; spin; max resid(k); each band:
7.57E-11 7.39E-11 5.42E-11 4.52E-11 2.21E-11 5.01E-11 2.09E-11 4.76E-11
1.46E-11 1.41E-11
0.5000 0.5000 0.2500 1 7.79585E-11 kpt; spin; max resid(k); each band:
7.80E-11 7.44E-11 5.28E-11 3.78E-11 2.15E-11 5.72E-11 2.07E-11 5.14E-11
1.63E-11 1.43E-11
reduced coordinates (array xred) for 4 atoms
0.332933333333 0.666666666667 0.000000000000
0.666666666667 0.333333333333 0.500000000000
0.333333333333 0.666666666667 0.376085883730
0.666666666667 0.333333333333 0.876085883730
rms dE/dt= 1.0239E-02; max dE/dt= 1.6552E-02; dE/dt below (all hartree)
1 -0.002363723075 0.001180886891 0.016533750947
2 -0.000026853800 0.000011713703 0.016551532214
3 0.000129410803 -0.000058664391 -0.018681607742
4 0.002205019417 -0.001106548191 -0.018671697353
cartesian coordinates (angstrom) at end:
1 -1.15303652661787 1.99392628839998 0.00000000000000
2 1.15165454116847 1.99472417807121 3.24856474182627
3 -1.15165454116847 1.99472417807121 2.44347868356770
4 1.15165454116847 1.99472417807121 5.69204342539397
cartesian forces (hartree/bohr) at end:
1 0.00026985459904 0.00015594269935 -0.00143354371812
2 0.00000135426652 0.00000105457924 -0.00143499196400
3 -0.00001600252254 -0.00001033776846 0.00143467143096
4 -0.00025520634303 -0.00014665951013 0.00143386425116
frms,max,avg= 8.3728943E-04 1.4349920E-03 1.599E-06 9.537E-07 8.691E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 0.01387648024464 0.00801889534042 -0.07371577566213
2 0.00006963917880 0.00005422864054 -0.07379024745304
3 -0.00082288272527 -0.00053158938308 0.07377376498272
4 -0.01312323669817 -0.00754153459788 0.07373225813245
frms,max,avg= 4.3055150E-02 7.3790247E-02 8.224E-05 4.904E-05 4.469E-03 e/A
length scales= 7.538964814400 7.538964814400 12.277795374000 bohr
= 3.989448356142 3.989448356142 6.497129483653 angstroms
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09096 0.04210 0.06271 0.06284 0.08956 0.08970
0.16432 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27909 -0.26167 -0.11657 -0.09416 -0.01333 0.01564 0.03630 0.05142
0.15721 0.16554
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01561 0.03634 0.05138
0.15717 0.16552
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27913 -0.26167 -0.11651 -0.09405 -0.01337 0.01557 0.03637 0.05135
0.15713 0.16550
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 1.0066E-01 at reduced coord. 0.8889 0.4444 0.9000
)Next maximum= 1.0061E-01 at reduced coord. 0.4444 0.5556 0.4000
) Minimum= -1.9100E-03 at reduced coord. 0.6667 0.3333 0.5000
)Next minimum= -1.9098E-03 at reduced coord. 0.3333 0.6667 0.0000
Integrated= 1.6000E+01
--- !EnergyTerms
iteration_state : {dtset: 25, }
comment : Components of total free energy in Hartree
kinetic : 7.12308785733727E+00
hartree : 1.69260213723842E+00
xc : -5.37557836234109E+00
Ewald energy : -1.68697602729640E+01
psp_core : 1.40154010783535E+00
local_psp : -5.07919182225000E+00
spherical_terms : -3.78964689588344E-02
internal : -1.71451968241029E+01
'-kT*entropy' : -7.55261880796144E-18
total_energy : -1.71451968241029E+01
total_energy_eV : -4.66544532135917E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 25, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.17644868002566E+00
Ewald energy : -1.68697602729640E+01
psp_core : 1.40154010783535E+00
xc_dc : -6.59228265922770E-01
spherical_terms : 1.58720962624082E-01
internal : -1.71451761484530E+01
'-kT*entropy' : -7.55261880796144E-18
total_energy_dc : -1.71451761484530E+01
total_energy_dc_eV : -4.66543969522871E+02
...
===> extra information on forces <===
ewald contribution to reduced grads
1 -0.004847701511 0.002414858585 -0.115564859399
2 0.000196735361 -0.000098146948 -0.115553653437
3 -0.001696389034 0.000848194517 0.115557561632
4 0.006347355185 -0.003164906155 0.115560951205
nonlocal contribution to red. grads
1 -0.003699914131 0.001842542177 0.385621550245
2 0.000193240565 -0.000094646960 0.385724920150
3 0.000283856881 -0.000141009941 -0.103297025649
4 -0.000122956997 0.000060448586 -0.103294456901
local psp contribution to red. grads
1 0.006085055952 -0.003025821266 -0.242862872393
2 -0.000414887063 0.000201514673 -0.242998600254
3 0.001544158975 -0.000758698194 -0.034880986068
4 -0.003962899180 0.001958855748 -0.034859004327
core charge xc contribution to reduced grads
1 0.000101548622 -0.000050617273 -0.010640937837
2 -0.000005055930 0.000002593816 -0.010638185318
3 0.000010477976 -0.000005986523 0.003935259547
4 -0.000070220825 0.000035921135 0.003940544646
residual contribution to red. grads
1 -0.000002712006 -0.000000075333 -0.000019129669
2 0.000003113268 0.000000399122 0.000017051073
3 -0.000012693995 -0.000001164250 0.000003582797
4 0.000013741234 0.000003132495 -0.000019731977
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.77689205E-04 sigma(3 2)= -2.64995249E-07
sigma(2 2)= -1.78794362E-04 sigma(3 1)= -4.57271233E-07
sigma(3 3)= 9.10507534E-05 sigma(2 1)= -3.16793374E-07
-Cartesian components of stress tensor (GPa) [Pressure= 2.6031E+00 GPa]
- sigma(1 1)= -5.22779601E+00 sigma(3 2)= -7.79642809E-03
- sigma(2 2)= -5.26031087E+00 sigma(3 1)= -1.34533819E-02
- sigma(3 3)= 2.67880520E+00 sigma(2 1)= -9.32038127E-03
================================================================================
== DATASET 26 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 26, }
dimensions: {natom: 4, nkpt: 4, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 432, }
cutoff_energies: {ecut: 6.0, pawecutdg: 6.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+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)= 6.5289350 3.7694824 0.0000000 G(1)= 0.0765822 0.1326442 0.0000000
R(2)= -6.5289350 3.7694824 0.0000000 G(2)= -0.0765822 0.1326442 0.0000000
R(3)= 0.0000000 0.0000000 12.2777954 G(3)= 0.0000000 0.0000000 0.0814478
Unit cell volume ucvol= 6.0433042E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 30
ecut(hartree)= 6.000 => boxcut(ratio)= 2.16976
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 30
ecut(hartree)= 6.000 => boxcut(ratio)= 2.16976
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t96o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 404, make ikpt,npw= 1 404
- newkpt: read input wf with ikpt,npw= 2 432, make ikpt,npw= 2 432
- newkpt: read input wf with ikpt,npw= 1 404, make ikpt,npw= 3 432
- newkpt: read input wf with ikpt,npw= 2 432, make ikpt,npw= 4 432
_setup2: Arith. and geom. avg. npw (full set) are 425.000 424.823
================================================================================
--- !BeginCycle
iteration_state: {dtset: 26, }
solver: {iscf: 17, nstep: 200, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -17.141415841892 -1.714E+01 1.263E-01 1.386E-01
Fermi (or HOMO) energy (hartree) = 0.12772 Average Vxc (hartree)= -0.32221
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.32200 -0.28078 -0.08629 0.05019 0.07051 0.07331 0.09936 0.10125
0.16593 0.21416
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.26752 -0.24717 -0.11252 -0.08701 -0.00953 0.02250 0.04504 0.05954
0.15594 0.16628
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.26553 -0.24749 -0.11297 -0.09038 -0.00622 0.02333 0.04305 0.06031
0.15895 0.17299
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.26449 -0.24729 -0.11037 -0.08690 -0.00517 0.02587 0.04417 0.06302
0.16699 0.19774
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 2 -17.145597207646 -4.181E-03 1.520E-04 8.007E-03
Fermi (or HOMO) energy (hartree) = 0.12810 Average Vxc (hartree)= -0.32390
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33021 -0.29070 -0.08956 0.04366 0.06311 0.06515 0.09008 0.09187
0.16510 0.21079
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27759 -0.25947 -0.11489 -0.09164 -0.01265 0.01627 0.03844 0.05207
0.15659 0.16593
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.27683 -0.25956 -0.11587 -0.09382 -0.01173 0.01716 0.03720 0.05300
0.15826 0.16683
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27688 -0.25956 -0.11580 -0.09364 -0.01175 0.01702 0.03728 0.05284
0.15822 0.16684
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 3 -17.145206710869 3.905E-04 2.591E-06 1.035E-03
Fermi (or HOMO) energy (hartree) = 0.12734 Average Vxc (hartree)= -0.32434
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33129 -0.29188 -0.09038 0.04277 0.06285 0.06374 0.08973 0.09059
0.16458 0.21010
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27852 -0.26087 -0.11591 -0.09323 -0.01295 0.01579 0.03719 0.05157
0.15689 0.16576
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.27826 -0.26086 -0.11634 -0.09400 -0.01273 0.01618 0.03678 0.05197
0.15754 0.16595
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27826 -0.26086 -0.11636 -0.09402 -0.01271 0.01617 0.03676 0.05197
0.15757 0.16598
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 4 -17.145175637826 3.107E-05 7.151E-07 4.362E-05
Fermi (or HOMO) energy (hartree) = 0.12697 Average Vxc (hartree)= -0.32458
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33191 -0.29256 -0.09086 0.04219 0.06267 0.06293 0.08951 0.08978
0.16438 0.20979
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27912 -0.26167 -0.11643 -0.09399 -0.01326 0.01554 0.03647 0.05131
0.15714 0.16560
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.27909 -0.26165 -0.11652 -0.09408 -0.01328 0.01564 0.03642 0.05141
0.15723 0.16556
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27907 -0.26165 -0.11656 -0.09415 -0.01325 0.01568 0.03638 0.05146
0.15728 0.16558
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 5 -17.145176044315 -4.065E-07 2.501E-08 3.689E-06
Fermi (or HOMO) energy (hartree) = 0.12695 Average Vxc (hartree)= -0.32463
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09093 0.04212 0.06270 0.06287 0.08955 0.08972
0.16435 0.20977
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27914 -0.26167 -0.11648 -0.09402 -0.01335 0.01557 0.03640 0.05134
0.15714 0.16552
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11653 -0.09410 -0.01333 0.01562 0.03635 0.05139
0.15719 0.16553
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27909 -0.26167 -0.11656 -0.09415 -0.01330 0.01565 0.03632 0.05143
0.15723 0.16555
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 6 -17.145176143687 -9.937E-08 1.038E-09 2.850E-07
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32464
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33192 -0.29256 -0.09095 0.04211 0.06271 0.06286 0.08957 0.08971
0.16433 0.20976
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27912 -0.26166 -0.11650 -0.09404 -0.01336 0.01558 0.03638 0.05135
0.15713 0.16550
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.27910 -0.26166 -0.11654 -0.09410 -0.01334 0.01561 0.03634 0.05139
0.15717 0.16552
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27908 -0.26166 -0.11657 -0.09416 -0.01332 0.01564 0.03631 0.05143
0.15721 0.16554
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 7 -17.145176147170 -3.483E-09 3.542E-10 3.166E-08
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29256 -0.09096 0.04210 0.06271 0.06285 0.08956 0.08970
0.16433 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27913 -0.26167 -0.11651 -0.09404 -0.01337 0.01557 0.03637 0.05135
0.15713 0.16550
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01561 0.03634 0.05139
0.15717 0.16552
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27909 -0.26167 -0.11657 -0.09416 -0.01332 0.01564 0.03630 0.05142
0.15721 0.16554
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 8 -17.145176148462 -1.292E-09 1.047E-10 4.523E-09
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09096 0.04210 0.06271 0.06284 0.08956 0.08970
0.16432 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27913 -0.26167 -0.11651 -0.09405 -0.01337 0.01557 0.03637 0.05135
0.15713 0.16550
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01561 0.03634 0.05138
0.15717 0.16552
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27909 -0.26167 -0.11657 -0.09416 -0.01333 0.01564 0.03630 0.05142
0.15721 0.16554
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
At SCF step 8 nres2 = 4.52E-09 < tolvrs= 1.00E-08 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.78798037E-04 sigma(3 2)= 2.63562416E-07
sigma(2 2)= -1.77684546E-04 sigma(3 1)= 4.58181922E-07
sigma(3 3)= 9.10508301E-05 sigma(2 1)= 3.23759195E-07
--- !ResultsGS
iteration_state: {dtset: 26, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.5289350, 3.7694824, 0.0000000, ]
- [ -6.5289350, 3.7694824, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.2777954, ]
lattice_lengths: [ 7.53896, 7.53896, 12.27780, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 6.0433042E+02
convergence: {deltae: -1.292E-09, res2: 4.523E-09, residm: 1.047E-10, diffor: null, }
etotal : -1.71451761E+01
entropy : 0.00000000E+00
fermie : 1.26937433E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.78798037E-04, 3.23759195E-07, 4.58181922E-07, ]
- [ 3.23759195E-07, -1.77684546E-04, 2.63562416E-07, ]
- [ 4.58181922E-07, 2.63562416E-07, 9.10508301E-05, ]
pressure_GPa: 2.6031E+00
xred :
- [ 3.3373E-01, 6.6667E-01, 0.0000E+00, Al]
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, Al]
- [ 3.3333E-01, 6.6667E-01, 3.7609E-01, As]
- [ 6.6667E-01, 3.3333E-01, 8.7609E-01, As]
cartesian_forces: # hartree/bohr
- [ -2.70778978E-04, -1.56264421E-04, -1.43360309E-03, ]
- [ -9.98593167E-07, -2.40652563E-07, -1.43489858E-03, ]
- [ 1.46830006E-05, 7.29688225E-06, 1.43459444E-03, ]
- [ 2.57094571E-04, 1.49208191E-04, 1.43390724E-03, ]
force_length_stats: {min: 1.43468813E-03, max: 1.46729603E-03, mean: 1.45031935E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.01467 0.97505988
2 2.01467 0.97504927
3 2.20863 3.10177840
4 2.20863 3.10176537
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -1.896886196119302
Compensation charge over fft grid = -1.897042636274102
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.35166 0.00177 0.00000 0.00003 0.00000 -0.00000 -0.00022 -0.00000
0.00177 12.93026 0.00000 -0.00017 0.00000 -0.00001 -0.00205 -0.00001
0.00000 0.00000 0.07793 -0.00000 -0.00000 -0.01034 0.00000 0.00000
0.00003 -0.00017 -0.00000 0.07790 -0.00000 0.00000 -0.01035 0.00000
0.00000 0.00000 -0.00000 -0.00000 0.07793 0.00000 0.00000 -0.01034
-0.00000 -0.00001 -0.01034 0.00000 0.00000 0.09844 -0.00000 -0.00000
-0.00022 -0.00205 0.00000 -0.01035 0.00000 -0.00000 0.09798 -0.00000
-0.00000 -0.00001 0.00000 0.00000 -0.01034 -0.00000 -0.00000 0.09845
Atom # 4
0.25755 -0.05338 -0.00000 0.00014 -0.00000 -0.00001 0.00029 -0.00001
-0.05338 1.29327 0.00000 0.00004 0.00000 -0.00000 0.00030 -0.00000
-0.00000 0.00000 -0.03866 -0.00000 -0.00000 -0.00655 -0.00000 -0.00000
0.00014 0.00004 -0.00000 -0.03875 -0.00000 -0.00000 -0.00669 -0.00000
-0.00000 0.00000 -0.00000 -0.00000 -0.03866 -0.00000 -0.00000 -0.00654
-0.00001 -0.00000 -0.00655 -0.00000 -0.00000 -0.15615 -0.00000 -0.00001
0.00029 0.00030 -0.00000 -0.00669 -0.00000 -0.00000 -0.15631 -0.00001
-0.00001 -0.00000 -0.00000 -0.00000 -0.00654 -0.00001 -0.00001 -0.15612
Augmentation waves occupancies Rhoij:
Atom # 1
1.17130 0.00431 0.00041 0.08466 0.00071 -0.00001 -0.00118 -0.00001
0.00431 0.00002 0.00000 -0.00010 0.00000 -0.00000 0.00000 -0.00000
0.00041 0.00000 0.91293 -0.00038 -0.00066 -0.01318 0.00001 0.00001
0.08466 -0.00010 -0.00038 0.76078 -0.00066 0.00001 -0.01219 0.00001
0.00071 0.00000 -0.00066 -0.00066 0.91523 0.00001 0.00001 -0.01322
-0.00001 -0.00000 -0.01318 0.00001 0.00001 0.00022 -0.00000 -0.00000
-0.00118 0.00000 0.00001 -0.01219 0.00001 -0.00000 0.00022 -0.00000
-0.00001 -0.00000 0.00001 0.00001 -0.01322 -0.00000 -0.00000 0.00022
Atom # 4
1.70341 0.02094 -0.00004 -0.02222 -0.00006 -0.00001 -0.00070 -0.00001
0.02094 0.00044 -0.00001 0.00102 -0.00001 -0.00000 0.00002 -0.00000
-0.00004 -0.00001 1.25290 -0.00005 0.00005 0.03105 -0.00000 -0.00001
-0.02222 0.00102 -0.00005 1.04842 -0.00009 -0.00000 0.02973 -0.00001
-0.00006 -0.00001 0.00005 -0.00009 1.25271 -0.00001 -0.00001 0.03107
-0.00001 -0.00000 0.03105 -0.00000 -0.00001 0.00091 -0.00000 -0.00000
-0.00070 0.00002 -0.00000 0.02973 -0.00001 -0.00000 0.00092 -0.00000
-0.00001 -0.00000 -0.00001 -0.00001 0.03107 -0.00000 -0.00000 0.00091
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 48.029E-12; max= 10.474E-11
0.0000 0.0000 0.2500 1 1.04743E-10 kpt; spin; max resid(k); each band:
1.05E-10 8.75E-11 3.15E-11 2.41E-11 5.49E-11 6.23E-11 5.36E-11 6.21E-11
2.62E-11 4.07E-11
0.5000 0.0000 0.2500 1 8.06560E-11 kpt; spin; max resid(k); each band:
8.07E-11 7.86E-11 6.29E-11 4.57E-11 2.44E-11 4.88E-11 2.51E-11 4.71E-11
1.72E-11 2.31E-11
0.0000 0.5000 0.2500 1 8.44702E-11 kpt; spin; max resid(k); each band:
8.45E-11 8.28E-11 5.75E-11 4.80E-11 2.46E-11 5.43E-11 2.32E-11 5.17E-11
1.47E-11 1.52E-11
0.5000 0.5000 0.2500 1 8.68826E-11 kpt; spin; max resid(k); each band:
8.69E-11 8.34E-11 5.63E-11 4.03E-11 2.39E-11 6.18E-11 2.30E-11 5.55E-11
1.67E-11 1.55E-11
reduced coordinates (array xred) for 4 atoms
0.333733333333 0.666666666667 0.000000000000
0.666666666667 0.333333333333 0.500000000000
0.333333333333 0.666666666667 0.376085883730
0.666666666667 0.333333333333 0.876085883730
rms dE/dt= 1.0239E-02; max dE/dt= 1.6551E-02; dE/dt below (all hartree)
1 0.002370448547 -0.001185842155 0.016534736549
2 0.000020941085 -0.000012592392 0.016550642324
3 -0.000109855627 0.000061379110 -0.018680405792
4 -0.002227477207 0.001109136326 -0.018671968465
cartesian coordinates (angstrom) at end:
1 -1.15027255571907 1.99552206774244 0.00000000000000
2 1.15165454116847 1.99472417807121 3.24856474182627
3 -1.15165454116847 1.99472417807121 2.44347868356770
4 1.15165454116847 1.99472417807121 5.69204342539397
cartesian forces (hartree/bohr) at end:
1 -0.00027077897841 -0.00015626442085 -0.00143360309068
2 -0.00000099859317 -0.00000024065256 -0.00143489858183
3 0.00001468300057 0.00000729688225 0.00143459443731
4 0.00025709457101 0.00014920819117 0.00143390723520
frms,max,avg= 8.3739046E-04 1.4348986E-03 -1.569E-06 -8.668E-07 8.688E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.01392401373910 -0.00803543892351 -0.07371882872136
2 -0.00005134972093 -0.00001237485131 -0.07378544554950
3 0.00075503018300 0.00037522073993 0.07376980581043
4 0.01322033327703 0.00767259303489 0.07373446846043
frms,max,avg= 4.3060345E-02 7.3785446E-02 -8.071E-05 -4.457E-05 4.468E-03 e/A
length scales= 7.538964814400 7.538964814400 12.277795374000 bohr
= 3.989448356142 3.989448356142 6.497129483653 angstroms
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09096 0.04210 0.06271 0.06284 0.08956 0.08970
0.16432 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27913 -0.26167 -0.11651 -0.09405 -0.01337 0.01557 0.03637 0.05135
0.15713 0.16550
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01561 0.03634 0.05138
0.15717 0.16552
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.27909 -0.26167 -0.11657 -0.09416 -0.01333 0.01564 0.03630 0.05142
0.15721 0.16554
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 1.0066E-01 at reduced coord. 0.5556 0.4444 0.9000
)Next maximum= 1.0061E-01 at reduced coord. 0.1111 0.5556 0.4000
) Minimum= -1.9100E-03 at reduced coord. 0.6667 0.3333 0.5000
)Next minimum= -1.9098E-03 at reduced coord. 0.3333 0.6667 0.0000
Integrated= 1.6000E+01
--- !EnergyTerms
iteration_state : {dtset: 26, }
comment : Components of total free energy in Hartree
kinetic : 7.12308841026764E+00
hartree : 1.69260182138471E+00
xc : -5.37557828943061E+00
Ewald energy : -1.68697602729640E+01
psp_core : 1.40154010783535E+00
local_psp : -5.07919170585505E+00
spherical_terms : -3.78971171934852E-02
internal : -1.71451970459554E+01
'-kT*entropy' : -7.55261880796144E-18
total_energy : -1.71451970459554E+01
total_energy_eV : -4.66544538172832E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 26, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.17644894185029E+00
Ewald energy : -1.68697602729640E+01
psp_core : 1.40154010783535E+00
xc_dc : -6.59227971586819E-01
spherical_terms : 1.58720930104264E-01
internal : -1.71451761484615E+01
'-kT*entropy' : -7.55261880796144E-18
total_energy_dc : -1.71451761484615E+01
total_energy_dc_eV : -4.66543969523102E+02
...
===> extra information on forces <===
ewald contribution to reduced grads
1 0.004847701511 -0.002432842926 -0.115564859399
2 -0.000196735361 0.000098588413 -0.115553653437
3 0.001696389034 -0.000848194517 0.115557561632
4 -0.006347355185 0.003182449030 0.115560951205
nonlocal contribution to red. grads
1 0.003692069734 -0.001853125455 0.385619130058
2 -0.000184135940 0.000093664956 0.385727481375
3 -0.000280813717 0.000141486538 -0.103296243036
4 0.000119793917 -0.000061208388 -0.103294430042
local psp contribution to red. grads
1 -0.006064441388 0.003049086992 -0.242864918950
2 0.000392802860 -0.000202508924 -0.242996606347
3 -0.001498941609 0.000763594239 -0.034877720801
4 0.003912001231 -0.001979432561 -0.034861644946
core charge xc contribution to reduced grads
1 -0.000101834747 0.000051055481 -0.010640928298
2 0.000005548458 -0.000002681744 -0.010638073163
3 -0.000013174253 0.000005784096 0.003935205464
4 0.000073057854 -0.000035656404 0.003940513082
residual contribution to red. grads
1 -0.000003046563 -0.000000016246 -0.000013686862
2 0.000003461067 0.000000344907 0.000011493896
3 -0.000013315082 -0.000001291246 0.000000790949
4 0.000015024976 0.000002984649 -0.000017357764
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.78798037E-04 sigma(3 2)= 2.63562416E-07
sigma(2 2)= -1.77684546E-04 sigma(3 1)= 4.58181922E-07
sigma(3 3)= 9.10508301E-05 sigma(2 1)= 3.23759195E-07
-Cartesian components of stress tensor (GPa) [Pressure= 2.6031E+00 GPa]
- sigma(1 1)= -5.26041898E+00 sigma(3 2)= 7.75427269E-03
- sigma(2 2)= -5.22765894E+00 sigma(3 1)= 1.34801753E-02
- sigma(3 3)= 2.67880746E+00 sigma(2 1)= 9.52532278E-03
================================================================================
== DATASET 12 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 12, }
dimensions: {natom: 4, nkpt: 8, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 432, }
cutoff_energies: {ecut: 6.0, pawecutdg: 6.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+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)= 6.5289350 3.7694824 0.0000000 G(1)= 0.0765822 0.1326442 0.0000000
R(2)= -6.5289350 3.7694824 0.0000000 G(2)= -0.0765822 0.1326442 0.0000000
R(3)= 0.0000000 0.0000000 12.2777954 G(3)= 0.0000000 0.0000000 0.0814478
Unit cell volume ucvol= 6.0433042E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 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= 18 18 30
ecut(hartree)= 6.000 => boxcut(ratio)= 2.16976
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 30
ecut(hartree)= 6.000 => boxcut(ratio)= 2.16976
--------------------------------------------------------------------------------
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= 3 ipert= 1
3) idir= 1 ipert= 3
4) idir= 3 ipert= 3
5) idir= 1 ipert= 7
6) idir= 2 ipert= 7
7) idir= 3 ipert= 7
8) idir= 1 ipert= 8
9) idir= 2 ipert= 8
10) idir= 3 ipert= 8
================================================================================
The perturbation idir= 2 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 1 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 2 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 2 ipert= 3 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 1 ipert= 4 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 2 ipert= 4 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 4 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.600000E+01 and 1.600000E+01.
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 8.4599778563048 -1.289E+01 7.334E-03 9.004E+02
ETOT 2 6.2190536115460 -2.241E+00 3.640E-04 1.157E+02
ETOT 3 5.9214833299846 -2.976E-01 8.597E-05 1.714E+00
ETOT 4 5.9176011115777 -3.882E-03 1.061E-06 4.687E-02
ETOT 5 5.9175226681338 -7.844E-05 2.581E-08 8.889E-04
ETOT 6 5.9175210733690 -1.595E-06 1.177E-09 1.010E-04
ETOT 7 5.9175208201738 -2.532E-07 7.857E-11 1.888E-06
ETOT 8 5.9175208172810 -2.893E-09 9.613E-13 2.048E-08
ETOT 9 5.9175208171777 -1.033E-10 2.650E-14 6.500E-10
At SCF step 9 vres2 = 6.50E-10 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 86.183E-16; max= 26.499E-15
0.0000 0.0000 0.2500 1 1.28523E-14 kpt; spin; max resid(k); each band:
5.80E-15 7.78E-15 6.06E-15 1.29E-14 9.98E-15 4.03E-15 4.91E-15 7.91E-15
-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 2.64995E-14 kpt; spin; max resid(k); each band:
1.09E-14 1.17E-14 1.03E-14 1.00E-14 2.65E-14 3.17E-15 4.09E-15 2.71E-15
-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 1.01875E-14 kpt; spin; max resid(k); each band:
9.22E-15 8.39E-15 4.96E-15 4.85E-15 1.01E-14 3.83E-15 1.02E-14 6.04E-15
-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 2.63947E-14 kpt; spin; max resid(k); each band:
1.09E-14 1.17E-14 1.03E-14 1.00E-14 2.64E-14 3.21E-15 4.08E-15 2.78E-15
-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 1.28523E-14 kpt; spin; max resid(k); each band:
5.80E-15 7.78E-15 6.06E-15 1.29E-14 9.98E-15 4.03E-15 4.91E-15 7.91E-15
-1.00E-01-1.00E-01
0.5000 0.0000 -0.2500 1 2.64995E-14 kpt; spin; max resid(k); each band:
1.09E-14 1.17E-14 1.03E-14 1.00E-14 2.65E-14 3.17E-15 4.09E-15 2.71E-15
-1.00E-01-1.00E-01
0.0000 0.5000 -0.2500 1 1.01875E-14 kpt; spin; max resid(k); each band:
9.22E-15 8.39E-15 4.96E-15 4.85E-15 1.01E-14 3.83E-15 1.02E-14 6.04E-15
-1.00E-01-1.00E-01
0.5000 0.5000 -0.2500 1 2.63947E-14 kpt; spin; max resid(k); each band:
1.09E-14 1.17E-14 1.03E-14 1.00E-14 2.64E-14 3.21E-15 4.08E-15 2.78E-15
-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= 1.58733219E+01 eigvalue= 2.04713700E-01 local= -8.60336027E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.38912108E+01 Hartree= 4.33730447E+00 xc= -2.03696722E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 5.94163479E-01 enl0= 4.15744120E+00 enl1= -6.08773338E+00
10: eventually, PAW "on-site" Hxc contribution: epaw1= 2.09995714E-02
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.54313273E+01
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -1.11187873E+01 fr.nonlo= 2.06869712E+01 Ewald= 1.21192482E+01
14,15 Frozen wf xc core corrections (1) and (2)
frxc 1 = -3.59048701E-01 frxc 2 = 2.04647617E-02
16 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -4.41855645E-01
Resulting in :
2DEtotal= 0.5917520817E+01 Ha. Also 2DEtotal= 0.161023930456E+03 eV
(2DErelax= -1.5431327302E+01 Ha. 2DEnonrelax= 2.1348848120E+01 Ha)
( non-var. 2DEtotal : 5.9175203991E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 3
Found 6 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 4 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.600000E+01 and 1.600000E+01.
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 1 207.91031324277 1.290E+02 7.891E-02 1.703E+05
ETOT 2 34.536392056035 -1.734E+02 1.595E-02 1.994E+04
ETOT 3 18.271045615641 -1.627E+01 1.973E-03 2.613E+03
ETOT 4 16.355457412500 -1.916E+00 3.598E-04 9.897E+01
ETOT 5 16.278031264643 -7.743E-02 1.015E-05 2.205E+00
ETOT 6 16.275976951524 -2.054E-03 5.298E-07 3.895E-01
ETOT 7 16.275658779404 -3.182E-04 6.567E-08 1.259E-02
ETOT 8 16.275646143983 -1.264E-05 5.018E-09 3.850E-03
ETOT 9 16.275643073457 -3.071E-06 3.848E-10 1.524E-04
ETOT 10 16.275642905804 -1.677E-07 2.347E-11 2.068E-06
ETOT 11 16.275642903446 -2.358E-09 5.713E-13 7.516E-08
ETOT 12 16.275642903129 -3.173E-10 3.017E-14 6.598E-09
At SCF step 12 vres2 = 6.60E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 14.591E-15; max= 30.166E-15
0.0000 0.0000 0.2500 1 3.01661E-14 kpt; spin; max resid(k); each band:
3.02E-14 4.46E-15 2.88E-14 6.86E-15 6.74E-15 6.74E-15 1.07E-14 1.09E-14
-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 2.68663E-14 kpt; spin; max resid(k); each band:
1.75E-14 2.34E-15 2.02E-14 2.01E-14 2.69E-14 9.70E-15 2.32E-14 8.13E-15
-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 3.01661E-14 kpt; spin; max resid(k); each band:
3.02E-14 4.46E-15 2.88E-14 6.86E-15 6.74E-15 6.74E-15 1.07E-14 1.09E-14
-1.00E-01-1.00E-01
0.5000 0.0000 -0.2500 1 2.68663E-14 kpt; spin; max resid(k); each band:
1.75E-14 2.34E-15 2.02E-14 2.01E-14 2.69E-14 9.70E-15 2.32E-14 8.13E-15
-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= 4.91792649E+01 eigvalue= 2.55540848E-01 local= -3.00571075E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.08168710E+02 Hartree= 3.00388695E+01 xc= -6.16390358E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.96834377E+00 enl0= 1.31483324E+01 enl1= -1.29423219E+01
10: eventually, PAW "on-site" Hxc contribution: epaw1= 6.65657019E-02
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -6.26751258E+01
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -2.49569527E+01 fr.nonlo= 4.66456659E+01 Ewald= 5.79607480E+01
14,15 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.74838712E-01 frxc 2 = 2.76146176E-01
16 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -2.11961526E+00
Resulting in :
2DEtotal= 0.1627564290E+02 Ha. Also 2DEtotal= 0.442882766605E+03 eV
(2DErelax= -6.2675125810E+01 Ha. 2DEnonrelax= 7.8950768713E+01 Ha)
( non-var. 2DEtotal : 1.6275637467E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 3 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.600000E+01 and 1.600000E+01.
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 45.868083822349 -8.334E+01 1.265E-01 1.251E+04
ETOT 2 8.0137368607619 -3.785E+01 6.099E-03 1.011E+03
ETOT 3 5.0515548612120 -2.962E+00 5.843E-04 1.414E+01
ETOT 4 5.0142913376269 -3.726E-02 1.320E-05 3.205E-01
ETOT 5 5.0137965615264 -4.948E-04 1.994E-07 1.163E-02
ETOT 6 5.0137703431862 -2.622E-05 1.541E-08 9.898E-04
ETOT 7 5.0137680272111 -2.316E-06 7.430E-10 1.389E-05
ETOT 8 5.0137679999744 -2.724E-08 1.386E-11 1.630E-07
ETOT 9 5.0137679995301 -4.443E-10 3.297E-13 5.976E-08
ETOT 10 5.0137679993208 -2.093E-10 7.175E-14 1.135E-10
At SCF step 10 vres2 = 1.13E-10 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 22.997E-15; max= 71.746E-15
0.0000 0.0000 0.2500 1 7.17455E-14 kpt; spin; max resid(k); each band:
1.87E-14 2.54E-14 2.03E-14 3.22E-14 5.27E-15 3.01E-14 2.71E-14 7.17E-14
-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 3.06923E-14 kpt; spin; max resid(k); each band:
9.99E-15 8.63E-15 2.10E-14 2.86E-14 3.07E-14 1.73E-14 2.60E-14 2.40E-14
-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 4.32129E-14 kpt; spin; max resid(k); each band:
4.74E-15 4.32E-14 1.55E-14 1.71E-14 2.27E-14 2.41E-14 2.47E-14 2.09E-14
-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 3.07411E-14 kpt; spin; max resid(k); each band:
9.99E-15 8.63E-15 2.10E-14 2.86E-14 3.07E-14 1.72E-14 2.59E-14 2.39E-14
-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 7.17455E-14 kpt; spin; max resid(k); each band:
1.87E-14 2.54E-14 2.03E-14 3.22E-14 5.27E-15 3.01E-14 2.71E-14 7.17E-14
-1.00E-01-1.00E-01
0.5000 0.0000 -0.2500 1 3.06923E-14 kpt; spin; max resid(k); each band:
9.99E-15 8.63E-15 2.10E-14 2.86E-14 3.07E-14 1.73E-14 2.60E-14 2.40E-14
-1.00E-01-1.00E-01
0.0000 0.5000 -0.2500 1 4.32129E-14 kpt; spin; max resid(k); each band:
4.74E-15 4.32E-14 1.55E-14 1.71E-14 2.27E-14 2.41E-14 2.47E-14 2.09E-14
-1.00E-01-1.00E-01
0.5000 0.5000 -0.2500 1 3.07411E-14 kpt; spin; max resid(k); each band:
9.99E-15 8.63E-15 2.10E-14 2.86E-14 3.07E-14 1.72E-14 2.59E-14 2.39E-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= 1.15297485E+02 eigvalue= -1.79031882E+00 local= -5.51901970E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.83487649E+02 Hartree= 4.02590150E+01 xc= -1.32890109E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 5.75791510E+00 enl0= 5.64656787E+00 enl1= -3.74220741E+01
10: eventually, PAW "on-site" Hxc contribution: epaw1= 1.91597917E-02
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.24199107E+02
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.41863796E+01 fr.nonlo= 6.12508694E+01 Ewald= 1.29936285E+01
14,15 Frozen wf xc core corrections (1) and (2)
frxc 1 = -3.42420031E-01 frxc 2 = 1.12441723E+00
16 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -1.37442444E+01
Resulting in :
2DEtotal= 0.5013767999E+01 Ha. Also 2DEtotal= 0.136431565615E+03 eV
(2DErelax= -1.2419910669E+02 Ha. 2DEnonrelax= 1.2921287469E+02 Ha)
( non-var. 2DEtotal : 5.0137686969E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 3 along direction 3
Found 6 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 4 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.600000E+01 and 1.600000E+01.
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 1241.8092601463 8.213E+02 4.143E-01 1.044E+06
ETOT 2 112.10203781324 -1.130E+03 1.073E-01 9.371E+04
ETOT 3 19.125986648773 -9.298E+01 1.200E-02 4.529E+03
ETOT 4 15.053275111811 -4.073E+00 1.088E-03 1.245E+02
ETOT 5 14.954580471718 -9.869E-02 3.390E-05 3.488E+00
ETOT 6 14.950692447349 -3.888E-03 1.827E-06 3.143E-01
ETOT 7 14.950445050699 -2.474E-04 9.255E-08 4.577E-02
ETOT 8 14.950412007960 -3.304E-05 5.429E-09 5.740E-03
ETOT 9 14.950408654299 -3.354E-06 4.162E-10 8.689E-04
ETOT 10 14.950408057066 -5.972E-07 8.004E-11 5.421E-05
ETOT 11 14.950408007315 -4.975E-08 9.355E-12 1.555E-06
ETOT 12 14.950408005199 -2.116E-09 5.549E-13 2.902E-08
ETOT 13 14.950408005296 9.680E-11 6.150E-15 1.700E-09
At SCF step 13 vres2 = 1.70E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 23.598E-16; max= 61.504E-16
0.0000 0.0000 0.2500 1 2.98236E-15 kpt; spin; max resid(k); each band:
2.06E-15 1.87E-15 1.01E-15 2.77E-15 7.89E-16 7.64E-16 2.94E-15 2.98E-15
-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 6.15042E-15 kpt; spin; max resid(k); each band:
1.61E-15 1.23E-15 4.07E-15 6.15E-15 2.42E-15 4.01E-15 2.75E-15 3.40E-16
-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 2.98236E-15 kpt; spin; max resid(k); each band:
2.06E-15 1.87E-15 1.01E-15 2.77E-15 7.89E-16 7.64E-16 2.94E-15 2.98E-15
-1.00E-01-1.00E-01
0.5000 0.0000 -0.2500 1 6.15042E-15 kpt; spin; max resid(k); each band:
1.61E-15 1.23E-15 4.07E-15 6.15E-15 2.42E-15 4.01E-15 2.75E-15 3.40E-16
-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= 2.96986754E+02 eigvalue= -8.76554325E-01 local= -1.42950217E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -6.52815725E+02 Hartree= 1.71738795E+02 xc= -3.22968837E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 8.27515929E+00 enl0= 1.26438653E+01 enl1= -6.62927931E+01
10: eventually, PAW "on-site" Hxc contribution: epaw1= 6.71140793E-02
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.05520485E+02
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.42810375E+02 fr.nonlo= 1.71851220E+02 Ewald= 1.03475481E+02
14,15 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.28848329E-01 frxc 2 = 3.26266515E+00
16 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -4.59662209E+01
Resulting in :
2DEtotal= 0.1495040801E+02 Ha. Also 2DEtotal= 0.406821291096E+03 eV
(2DErelax= -4.0552048480E+02 Ha. 2DEnonrelax= 4.2047089281E+02 Ha)
( non-var. 2DEtotal : 1.4950412870E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 4 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 1.600000E+01 and 1.600000E+01.
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 6.4649969685276 -1.281E+01 7.455E-02 8.896E+02
ETOT 2 4.1135157817815 -2.351E+00 5.663E-04 1.099E+02
ETOT 3 3.8704629934630 -2.431E-01 6.138E-05 1.097E+01
ETOT 4 3.8499613257618 -2.050E-02 6.823E-06 6.551E-01
ETOT 5 3.8490266614694 -9.347E-04 2.390E-07 2.452E-02
ETOT 6 3.8489932238205 -3.344E-05 1.134E-08 7.484E-04
ETOT 7 3.8489921399252 -1.084E-06 4.320E-10 3.621E-05
ETOT 8 3.8489920748775 -6.505E-08 2.441E-11 1.010E-06
ETOT 9 3.8489920734710 -1.406E-09 7.647E-13 4.552E-08
ETOT 10 3.8489920733228 -1.482E-10 3.896E-14 3.813E-09
At SCF step 10 vres2 = 3.81E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.029E-15; max= 38.965E-15
0.0000 0.0000 0.2500 1 2.52325E-14 kpt; spin; max resid(k); each band:
1.55E-14 2.13E-14 2.52E-14 2.41E-14 7.36E-15 3.40E-15 1.29E-14 1.92E-14
-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 3.89648E-14 kpt; spin; max resid(k); each band:
2.55E-14 1.73E-14 1.11E-14 1.34E-14 3.90E-14 1.92E-14 1.68E-14 3.00E-15
-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 1.70823E-14 kpt; spin; max resid(k); each band:
1.68E-14 1.70E-14 1.29E-14 1.71E-14 7.15E-15 1.42E-14 1.08E-14 1.46E-14
-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 2.52325E-14 kpt; spin; max resid(k); each band:
1.55E-14 2.13E-14 2.52E-14 2.41E-14 7.36E-15 3.40E-15 1.29E-14 1.92E-14
-1.00E-01-1.00E-01
0.5000 0.0000 -0.2500 1 3.89648E-14 kpt; spin; max resid(k); each band:
2.55E-14 1.73E-14 1.11E-14 1.34E-14 3.90E-14 1.92E-14 1.68E-14 3.00E-15
-1.00E-01-1.00E-01
0.5000 0.5000 -0.2500 1 1.70823E-14 kpt; spin; max resid(k); each band:
1.68E-14 1.70E-14 1.29E-14 1.71E-14 7.15E-15 1.42E-14 1.08E-14 1.46E-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= 1.61843025E+01 eigvalue= 3.26453807E-01 local= -5.19974747E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.60416520E+01 Hartree= 6.70130679E+00 xc= -1.56189561E+00
kin1= -2.01378912E+01
8,9,10: eventually, occupation + non-local contributions
edocc= 1.29538118E+00 enl0= 7.21774949E-01 enl1= 2.23602046E+00
11: eventually, PAW "on-site" Hxc contribution: epaw1= 4.55121395E-02
1-11 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.54304345E+01
12,13,14 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= 1.44880481E-01 fr.kin= 1.32676104E+01 fr.loc= 1.09036727E+00
15,16,17 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 4.44483982E-01 fr.xc= -4.47962360E-01 Ewald= 3.37850667E+00
18 Non-relaxation contributions : pseudopotential core energy
pspcore= 1.40154011E+00
19 Contribution from 1st-order change of wavefunctions overlap
eovl1 = 3.82513717E-01
Resulting in :
2DEtotal= 0.3848992073E+01 Ha. Also 2DEtotal= 0.104736400781E+03 eV
(2DErelax= -1.5430434460E+01 Ha. 2DEnonrelax= 1.9279426533E+01 Ha)
( non-var. 2DEtotal : 3.8489925535E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 4 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 1.600000E+01 and 1.600000E+01.
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 6.4758806616353 -1.280E+01 8.230E-02 8.916E+02
ETOT 2 4.1122169635694 -2.364E+00 4.213E-04 1.095E+02
ETOT 3 3.8706013431219 -2.416E-01 6.076E-05 1.102E+01
ETOT 4 3.8499531114467 -2.065E-02 5.776E-06 6.503E-01
ETOT 5 3.8490263788277 -9.267E-04 3.201E-07 2.424E-02
ETOT 6 3.8489931656144 -3.321E-05 1.334E-08 7.233E-04
ETOT 7 3.8489921367799 -1.029E-06 3.143E-10 3.546E-05
ETOT 8 3.8489920727827 -6.400E-08 2.054E-11 1.190E-06
ETOT 9 3.8489920709370 -1.846E-09 9.100E-13 4.570E-08
ETOT 10 3.8489920708060 -1.310E-10 5.743E-14 3.330E-09
At SCF step 10 vres2 = 3.33E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 98.131E-16; max= 57.426E-15
0.0000 0.0000 0.2500 1 2.14593E-14 kpt; spin; max resid(k); each band:
1.62E-14 2.15E-14 3.34E-15 9.12E-15 3.09E-15 3.66E-15 1.71E-14 2.05E-14
-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 1.55531E-14 kpt; spin; max resid(k); each band:
2.26E-15 1.56E-14 3.37E-15 5.17E-15 2.45E-15 6.19E-15 2.03E-15 9.85E-15
-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 5.74264E-14 kpt; spin; max resid(k); each band:
2.66E-15 2.02E-14 2.32E-15 4.47E-15 2.06E-15 5.74E-14 2.38E-15 2.67E-15
-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 2.14593E-14 kpt; spin; max resid(k); each band:
1.62E-14 2.15E-14 3.34E-15 9.12E-15 3.09E-15 3.66E-15 1.71E-14 2.05E-14
-1.00E-01-1.00E-01
0.5000 0.0000 -0.2500 1 1.55531E-14 kpt; spin; max resid(k); each band:
2.26E-15 1.56E-14 3.37E-15 5.17E-15 2.45E-15 6.19E-15 2.03E-15 9.85E-15
-1.00E-01-1.00E-01
0.5000 0.5000 -0.2500 1 5.74264E-14 kpt; spin; max resid(k); each band:
2.66E-15 2.02E-14 2.32E-15 4.47E-15 2.06E-15 5.74E-14 2.38E-15 2.67E-15
-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= 1.61843030E+01 eigvalue= 3.26453862E-01 local= -5.19974780E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.60416522E+01 Hartree= 6.70130732E+00 xc= -1.56189567E+00
kin1= -2.01378908E+01
8,9,10: eventually, occupation + non-local contributions
edocc= 1.29538125E+00 enl0= 7.21775305E-01 enl1= 2.23601909E+00
11: eventually, PAW "on-site" Hxc contribution: epaw1= 4.55121426E-02
1-11 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.54304345E+01
12,13,14 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= 1.44880481E-01 fr.kin= 1.32676104E+01 fr.loc= 1.09036727E+00
15,16,17 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 4.44483982E-01 fr.xc= -4.47962360E-01 Ewald= 3.37850667E+00
18 Non-relaxation contributions : pseudopotential core energy
pspcore= 1.40154011E+00
19 Contribution from 1st-order change of wavefunctions overlap
eovl1 = 3.82513796E-01
Resulting in :
2DEtotal= 0.3848992071E+01 Ha. Also 2DEtotal= 0.104736400713E+03 eV
(2DErelax= -1.5430434465E+01 Ha. 2DEnonrelax= 1.9279426536E+01 Ha)
( non-var. 2DEtotal : 3.8489924040E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 12 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 4 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.600000E+01 and 1.600000E+01.
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 6.3381461036812 -1.350E+01 6.991E-02 9.795E+02
ETOT 2 3.7103980830579 -2.628E+00 4.324E-04 1.219E+02
ETOT 3 3.4303337792529 -2.801E-01 5.698E-05 9.889E+00
ETOT 4 3.4114113522912 -1.892E-02 5.243E-06 5.580E-01
ETOT 5 3.4104853802525 -9.260E-04 3.002E-07 1.410E-02
ETOT 6 3.4104612392500 -2.414E-05 1.448E-08 2.350E-04
ETOT 7 3.4104608646429 -3.746E-07 2.439E-10 1.035E-05
ETOT 8 3.4104608344527 -3.019E-08 1.016E-11 4.050E-07
ETOT 9 3.4104608322160 -2.237E-09 8.916E-13 7.746E-08
ETOT 10 3.4104608319940 -2.221E-10 8.981E-14 1.374E-09
At SCF step 10 vres2 = 1.37E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.921E-15; max= 89.813E-15
0.0000 0.0000 0.2500 1 7.32637E-14 kpt; spin; max resid(k); each band:
1.51E-14 3.59E-15 5.07E-15 1.61E-14 4.10E-14 4.10E-14 7.33E-14 7.22E-14
-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 8.98135E-14 kpt; spin; max resid(k); each band:
3.75E-14 2.04E-14 4.37E-15 7.58E-15 8.09E-15 2.67E-14 8.98E-14 3.30E-14
-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 7.32637E-14 kpt; spin; max resid(k); each band:
1.51E-14 3.59E-15 5.07E-15 1.61E-14 4.10E-14 4.10E-14 7.33E-14 7.22E-14
-1.00E-01-1.00E-01
0.5000 0.0000 -0.2500 1 8.98135E-14 kpt; spin; max resid(k); each band:
3.75E-14 2.04E-14 4.37E-15 7.58E-15 8.09E-15 2.67E-14 8.98E-14 3.30E-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= 1.83518952E+01 eigvalue= 5.38352513E-01 local= -6.98015742E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.92830003E+01 Hartree= 8.17114077E+00 xc= -1.69380820E+00
kin1= -1.96703781E+01
8,9,10: eventually, occupation + non-local contributions
edocc= 4.76378530E-01 enl0= 1.17516250E+00 enl1= 2.44945915E+00
11: eventually, PAW "on-site" Hxc contribution: epaw1= 3.56217779E-02
1-11 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.64293335E+01
12,13,14 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= 7.11557187E-01 fr.kin= 1.20402882E+01 fr.loc= -1.96113337E+00
15,16,17 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 7.67585292E-01 fr.xc= -4.49210998E-01 Ewald= 7.32916794E+00
18 Non-relaxation contributions : pseudopotential core energy
pspcore= 1.40154011E+00
19 Contribution from 1st-order change of wavefunctions overlap
eovl1 = 2.28427205E-01
Resulting in :
2DEtotal= 0.3410460832E+01 Ha. Also 2DEtotal= 0.928033588389E+02 eV
(2DErelax= -1.6429333523E+01 Ha. 2DEnonrelax= 1.9839794355E+01 Ha)
( non-var. 2DEtotal : 3.4104608653E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 2 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 1.600000E+01 and 1.600000E+01.
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 1.1316596000714 -6.516E+00 1.873E-02 1.354E+02
ETOT 2 0.76373810445626 -3.679E-01 6.606E-05 1.877E+01
ETOT 3 0.71051607428281 -5.322E-02 2.071E-05 1.889E-01
ETOT 4 0.71004563508256 -4.704E-04 2.359E-07 5.043E-03
ETOT 5 0.71003537648148 -1.026E-05 5.514E-09 1.337E-04
ETOT 6 0.71003508936179 -2.871E-07 1.293E-10 1.352E-05
ETOT 7 0.71003506029143 -2.907E-08 7.530E-12 4.119E-07
ETOT 8 0.71003505961245 -6.790E-10 2.227E-13 3.505E-09
At SCF step 8 vres2 = 3.50E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.651E-14; max= 22.268E-14
0.0000 0.0000 0.2500 1 1.89985E-13 kpt; spin; max resid(k); each band:
5.96E-14 1.02E-13 1.90E-13 1.76E-14 6.83E-14 3.42E-14 7.06E-14 6.35E-14
-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 2.22684E-13 kpt; spin; max resid(k); each band:
6.15E-14 1.19E-14 2.23E-13 1.99E-13 1.95E-13 2.16E-13 4.43E-14 1.15E-13
-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 2.01257E-13 kpt; spin; max resid(k); each band:
8.95E-14 3.04E-14 2.01E-13 1.85E-13 1.42E-13 2.98E-14 2.54E-14 1.82E-13
-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 1.89985E-13 kpt; spin; max resid(k); each band:
5.96E-14 1.02E-13 1.90E-13 1.76E-14 6.83E-14 3.42E-14 7.06E-14 6.35E-14
-1.00E-01-1.00E-01
0.5000 0.0000 -0.2500 1 2.22684E-13 kpt; spin; max resid(k); each band:
6.15E-14 1.19E-14 2.23E-13 1.99E-13 1.95E-13 2.16E-13 4.43E-14 1.15E-13
-1.00E-01-1.00E-01
0.5000 0.5000 -0.2500 1 2.01257E-13 kpt; spin; max resid(k); each band:
8.95E-14 3.04E-14 2.01E-13 1.85E-13 1.42E-13 2.98E-14 2.54E-14 1.82E-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= 8.17055289E+00 eigvalue= 9.54836110E-03 local= -3.06421887E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -5.46698686E+00 Hartree= 2.39205084E+00 xc= -5.02431663E-01
kin1= -9.85934304E+00
8,9,10: eventually, occupation + non-local contributions
edocc= 4.80543657E-01 enl0= 4.62511633E-01 enl1= 4.38162967E-01
11: eventually, PAW "on-site" Hxc contribution: epaw1= 1.87680127E-03
1-11 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -6.93773328E+00
12,13,14 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= -6.12163248E-01 fr.kin= 5.67368773E+00 fr.loc= 3.07476899E+00
15,16,17 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 2.99257191E-01 fr.xc= 2.87557615E-02 Ewald= -8.16538085E-01
18 Non-relaxation contributions : pseudopotential core energy
pspcore= 0.00000000E+00
19 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -1.32999473E-01
Resulting in :
2DEtotal= 0.7100350596E+00 Ha. Also 2DEtotal= 0.193210365612E+02 eV
(2DErelax= -6.9377332814E+00 Ha. 2DEnonrelax= 7.6477683410E+00 Ha)
( non-var. 2DEtotal : 7.1003727447E-01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 2 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 1.600000E+01 and 1.600000E+01.
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 1.1300181121553 -6.518E+00 4.374E-02 1.350E+02
ETOT 2 0.76397273573269 -3.660E-01 6.590E-05 1.885E+01
ETOT 3 0.71050294435939 -5.347E-02 1.979E-05 1.858E-01
ETOT 4 0.71003394918302 -4.690E-04 2.690E-07 5.171E-03
ETOT 5 0.71002348516629 -1.046E-05 6.192E-09 1.947E-04
ETOT 6 0.71002300011160 -4.851E-07 1.429E-10 1.528E-05
ETOT 7 0.71002297172609 -2.839E-08 1.145E-11 4.411E-07
ETOT 8 0.71002297096166 -7.644E-10 3.017E-13 7.741E-09
At SCF step 8 vres2 = 7.74E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.392E-14; max= 30.172E-14
0.0000 0.0000 0.2500 1 2.14719E-13 kpt; spin; max resid(k); each band:
7.67E-14 1.12E-13 2.15E-13 4.89E-14 6.10E-14 1.10E-13 1.32E-13 1.24E-13
-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 2.57342E-13 kpt; spin; max resid(k); each band:
9.83E-14 5.32E-14 2.08E-13 1.97E-13 2.08E-13 2.57E-13 3.22E-14 2.79E-14
-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 3.01716E-13 kpt; spin; max resid(k); each band:
4.93E-14 1.15E-13 3.02E-13 2.22E-13 1.70E-13 2.19E-13 3.88E-14 1.39E-13
-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 2.14719E-13 kpt; spin; max resid(k); each band:
7.67E-14 1.12E-13 2.15E-13 4.89E-14 6.10E-14 1.10E-13 1.32E-13 1.24E-13
-1.00E-01-1.00E-01
0.5000 0.0000 -0.2500 1 2.57342E-13 kpt; spin; max resid(k); each band:
9.83E-14 5.32E-14 2.08E-13 1.97E-13 2.08E-13 2.57E-13 3.22E-14 2.79E-14
-1.00E-01-1.00E-01
0.5000 0.5000 -0.2500 1 3.01716E-13 kpt; spin; max resid(k); each band:
4.93E-14 1.15E-13 3.02E-13 2.22E-13 1.70E-13 2.19E-13 3.88E-14 1.39E-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= 8.17058383E+00 eigvalue= 9.54778541E-03 local= -3.06426448E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -5.46699888E+00 Hartree= 2.39206660E+00 xc= -5.02433625E-01
kin1= -9.85936468E+00
8,9,10: eventually, occupation + non-local contributions
edocc= 4.80541258E-01 enl0= 4.62537655E-01 enl1= 4.38174024E-01
11: eventually, PAW "on-site" Hxc contribution: epaw1= 1.86514814E-03
1-11 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -6.93774537E+00
12,13,14 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= -6.12163248E-01 fr.kin= 5.67368773E+00 fr.loc= 3.07476899E+00
15,16,17 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 2.99257191E-01 fr.xc= 2.87557615E-02 Ewald= -8.16538085E-01
18 Non-relaxation contributions : pseudopotential core energy
pspcore= 0.00000000E+00
19 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -1.33002430E-01
Resulting in :
2DEtotal= 0.7100229710E+00 Ha. Also 2DEtotal= 0.193207076123E+02 eV
(2DErelax= -6.9377453694E+00 Ha. 2DEnonrelax= 7.6477683404E+00 Ha)
( non-var. 2DEtotal : 7.1002703431E-01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 2 symmetries that leave the perturbation invariant.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.600000E+01 and 1.600000E+01.
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 2.4475856814420 -7.443E+00 1.990E-02 3.616E+02
ETOT 2 1.6337781817490 -8.138E-01 1.381E-04 5.568E+01
ETOT 3 1.5004860426447 -1.333E-01 5.161E-05 8.216E-01
ETOT 4 1.4988148377039 -1.671E-03 7.547E-07 2.516E-02
ETOT 5 1.4987665392051 -4.830E-05 2.368E-08 2.378E-03
ETOT 6 1.4987598127019 -6.727E-06 1.962E-09 7.334E-05
ETOT 7 1.4987596863796 -1.263E-07 5.777E-11 2.057E-06
ETOT 8 1.4987596818834 -4.496E-09 1.246E-12 1.744E-07
ETOT 9 1.4987596815309 -3.526E-10 2.025E-13 7.756E-09
At SCF step 9 vres2 = 7.76E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 92.160E-15; max= 20.252E-14
0.0000 0.0000 0.2500 1 2.02521E-13 kpt; spin; max resid(k); each band:
8.04E-14 6.15E-14 1.57E-13 1.27E-13 7.56E-14 2.82E-14 2.03E-13 1.48E-13
-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 1.41810E-13 kpt; spin; max resid(k); each band:
2.33E-14 2.13E-14 1.14E-13 1.42E-13 1.22E-13 1.33E-13 7.12E-14 3.46E-14
-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 1.55088E-13 kpt; spin; max resid(k); each band:
2.57E-14 2.11E-14 1.19E-13 1.55E-13 1.16E-13 1.12E-13 7.86E-14 1.10E-13
-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 1.29845E-13 kpt; spin; max resid(k); each band:
8.38E-14 8.98E-14 1.30E-13 1.07E-13 1.30E-13 1.98E-14 6.61E-14 4.39E-14
-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 2.02521E-13 kpt; spin; max resid(k); each band:
8.04E-14 6.15E-14 1.57E-13 1.27E-13 7.56E-14 2.82E-14 2.03E-13 1.48E-13
-1.00E-01-1.00E-01
0.5000 0.0000 -0.2500 1 1.41810E-13 kpt; spin; max resid(k); each band:
2.33E-14 2.13E-14 1.14E-13 1.42E-13 1.22E-13 1.33E-13 7.12E-14 3.46E-14
-1.00E-01-1.00E-01
0.0000 0.5000 -0.2500 1 1.55088E-13 kpt; spin; max resid(k); each band:
2.57E-14 2.11E-14 1.19E-13 1.55E-13 1.16E-13 1.12E-13 7.86E-14 1.10E-13
-1.00E-01-1.00E-01
0.5000 0.5000 -0.2500 1 1.29845E-13 kpt; spin; max resid(k); each band:
8.38E-14 8.98E-14 1.30E-13 1.07E-13 1.30E-13 1.98E-14 6.61E-14 4.39E-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= 8.61238699E+00 eigvalue= 8.43627065E-02 local= -2.84688000E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.00823215E+01 Hartree= 4.36569689E+00 xc= -7.27807814E-01
kin1= -9.82016616E+00
8,9,10: eventually, occupation + non-local contributions
edocc= 5.32682547E-01 enl0= 3.77698428E-01 enl1= 1.10760371E+00
11: eventually, PAW "on-site" Hxc contribution: epaw1= 5.05174925E-03
1-11 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.39169251E+00
12,13,14 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= -1.22629609E-01 fr.kin= 6.04535650E+00 fr.loc= 3.92414324E-01
15,16,17 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 5.25280880E-01 fr.xc= 2.51639448E-02 Ewald= 3.02486615E+00
18 Non-relaxation contributions : pseudopotential core energy
pspcore= 0.00000000E+00
19 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -2.06578837E-01
Resulting in :
2DEtotal= 0.1498759682E+01 Ha. Also 2DEtotal= 0.407833250080E+02 eV
(2DErelax= -8.3916925054E+00 Ha. 2DEnonrelax= 9.8904521869E+00 Ha)
( non-var. 2DEtotal : 1.4987652632E+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 12.1192482473 0.0000000000
1 1 2 1 -6.0596241236 -0.0000000000
1 1 3 1 -0.0000000000 -0.0000000000
1 1 1 2 -0.4918388792 -0.0000000000
1 1 2 2 0.2459194396 0.0000000000
1 1 3 2 -0.0000000000 -0.0000000000
1 1 1 3 4.2409779506 -0.0000000000
1 1 2 3 -2.1204889753 0.0000000000
1 1 3 3 0.0000000000 -0.0000000000
1 1 1 4 -15.8683873187 0.0000000000
1 1 2 4 7.9341936593 -0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 1 1 -6.0596241236 -0.0000000000
2 1 2 1 12.1192482473 -0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.2459194396 0.0000000000
2 1 2 2 -0.4918388792 -0.0000000000
2 1 3 2 0.0000000000 -0.0000000000
2 1 1 3 -2.1204889753 0.0000000000
2 1 2 3 4.2409779506 -0.0000000000
2 1 3 3 0.0000000000 -0.0000000000
2 1 1 4 7.9341936593 -0.0000000000
2 1 2 4 -15.8683873187 -0.0000000000
2 1 3 4 -0.0000000000 0.0000000000
3 1 1 1 -0.0000000000 -0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 57.9607480344 0.0000000000
3 1 1 2 -0.0000000000 -0.0000000000
3 1 2 2 0.0000000000 -0.0000000000
3 1 3 2 -25.6020375258 -0.0000000000
3 1 1 3 0.0000000000 -0.0000000000
3 1 2 3 0.0000000000 -0.0000000000
3 1 3 3 -69.5147743472 -0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 -0.0000000000 0.0000000000
3 1 3 4 37.1560638386 0.0000000000
1 2 1 1 -0.4918388792 0.0000000000
1 2 2 1 0.2459194396 -0.0000000000
1 2 3 1 -0.0000000000 0.0000000000
1 2 1 2 12.1192482473 0.0000000000
1 2 2 2 -6.0596241236 -0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 1 3 -15.8683873187 0.0000000000
1 2 2 3 7.9341936593 0.0000000000
1 2 3 3 -0.0000000000 0.0000000000
1 2 1 4 4.2409779506 -0.0000000000
1 2 2 4 -2.1204889753 0.0000000000
1 2 3 4 -0.0000000000 -0.0000000000
2 2 1 1 0.2459194396 -0.0000000000
2 2 2 1 -0.4918388792 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 -6.0596241236 -0.0000000000
2 2 2 2 12.1192482473 -0.0000000000
2 2 3 2 -0.0000000000 0.0000000000
2 2 1 3 7.9341936593 0.0000000000
2 2 2 3 -15.8683873187 -0.0000000000
2 2 3 3 0.0000000000 0.0000000000
2 2 1 4 -2.1204889753 0.0000000000
2 2 2 4 4.2409779506 -0.0000000000
2 2 3 4 -0.0000000000 -0.0000000000
3 2 1 1 -0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 -25.6020375258 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 -0.0000000000 0.0000000000
3 2 3 2 57.9607480344 -0.0000000000
3 2 1 3 -0.0000000000 0.0000000000
3 2 2 3 0.0000000000 0.0000000000
3 2 3 3 37.1560638386 0.0000000000
3 2 1 4 -0.0000000000 -0.0000000000
3 2 2 4 -0.0000000000 -0.0000000000
3 2 3 4 -69.5147743472 0.0000000000
1 3 1 1 4.2409779506 0.0000000000
1 3 2 1 -2.1204889753 -0.0000000000
1 3 3 1 0.0000000000 0.0000000000
1 3 1 2 -15.8683873187 -0.0000000000
1 3 2 2 7.9341936593 -0.0000000000
1 3 3 2 -0.0000000000 -0.0000000000
1 3 1 3 12.9936284770 0.0000000000
1 3 2 3 -6.4968142385 0.0000000000
1 3 3 3 -0.0000000000 0.0000000000
1 3 1 4 -1.3662191090 0.0000000000
1 3 2 4 0.6831095545 0.0000000000
1 3 3 4 0.0000000000 0.0000000000
2 3 1 1 -2.1204889753 -0.0000000000
2 3 2 1 4.2409779506 0.0000000000
2 3 3 1 0.0000000000 0.0000000000
2 3 1 2 7.9341936593 -0.0000000000
2 3 2 2 -15.8683873187 0.0000000000
2 3 3 2 0.0000000000 -0.0000000000
2 3 1 3 -6.4968142385 0.0000000000
2 3 2 3 12.9936284770 -0.0000000000
2 3 3 3 -0.0000000000 0.0000000000
2 3 1 4 0.6831095545 0.0000000000
2 3 2 4 -1.3662191090 0.0000000000
2 3 3 4 -0.0000000000 0.0000000000
3 3 1 1 0.0000000000 0.0000000000
3 3 2 1 0.0000000000 0.0000000000
3 3 3 1 -69.5147743472 0.0000000000
3 3 1 2 -0.0000000000 -0.0000000000
3 3 2 2 0.0000000000 -0.0000000000
3 3 3 2 37.1560638386 -0.0000000000
3 3 1 3 -0.0000000000 0.0000000000
3 3 2 3 -0.0000000000 0.0000000000
3 3 3 3 103.4754814137 0.0000000000
3 3 1 4 0.0000000000 0.0000000000
3 3 2 4 -0.0000000000 0.0000000000
3 3 3 4 -71.1167709051 0.0000000000
1 4 1 1 -15.8683873187 -0.0000000000
1 4 2 1 7.9341936593 0.0000000000
1 4 3 1 0.0000000000 -0.0000000000
1 4 1 2 4.2409779506 0.0000000000
1 4 2 2 -2.1204889753 -0.0000000000
1 4 3 2 -0.0000000000 0.0000000000
1 4 1 3 -1.3662191090 -0.0000000000
1 4 2 3 0.6831095545 -0.0000000000
1 4 3 3 0.0000000000 -0.0000000000
1 4 1 4 12.9936284770 -0.0000000000
1 4 2 4 -6.4968142385 0.0000000000
1 4 3 4 -0.0000000000 0.0000000000
2 4 1 1 7.9341936593 0.0000000000
2 4 2 1 -15.8683873187 0.0000000000
2 4 3 1 -0.0000000000 -0.0000000000
2 4 1 2 -2.1204889753 -0.0000000000
2 4 2 2 4.2409779506 0.0000000000
2 4 3 2 -0.0000000000 0.0000000000
2 4 1 3 0.6831095545 -0.0000000000
2 4 2 3 -1.3662191090 -0.0000000000
2 4 3 3 -0.0000000000 -0.0000000000
2 4 1 4 -6.4968142385 0.0000000000
2 4 2 4 12.9936284770 0.0000000000
2 4 3 4 0.0000000000 -0.0000000000
3 4 1 1 0.0000000000 -0.0000000000
3 4 2 1 -0.0000000000 -0.0000000000
3 4 3 1 37.1560638386 -0.0000000000
3 4 1 2 -0.0000000000 0.0000000000
3 4 2 2 -0.0000000000 0.0000000000
3 4 3 2 -69.5147743472 -0.0000000000
3 4 1 3 0.0000000000 -0.0000000000
3 4 2 3 -0.0000000000 -0.0000000000
3 4 3 3 -71.1167709051 -0.0000000000
3 4 1 4 -0.0000000000 0.0000000000
3 4 2 4 0.0000000000 -0.0000000000
3 4 3 4 103.4754814137 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 -11.1187873444 0.0000000000
1 1 2 1 5.5593936722 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
1 1 1 3 0.0000000000 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
2 1 1 1 5.5593936722 0.0000000000
2 1 2 1 -11.1187873444 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
2 1 1 3 0.0000000000 0.0000000000
2 1 2 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
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 -24.9569526978 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 0.0000000000 0.0000000000
3 1 1 3 0.0000000000 0.0000000000
3 1 2 3 0.0000000000 0.0000000000
3 1 3 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
1 2 1 1 0.0000000000 0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 -11.1187873444 0.0000000000
1 2 2 2 5.5593936722 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 1 3 0.0000000000 0.0000000000
1 2 2 3 0.0000000000 0.0000000000
1 2 3 3 0.0000000000 0.0000000000
1 2 1 4 0.0000000000 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 2 1 0.0000000000 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 5.5593936722 0.0000000000
2 2 2 2 -11.1187873444 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
2 2 1 3 0.0000000000 0.0000000000
2 2 2 3 0.0000000000 0.0000000000
2 2 3 3 0.0000000000 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 2 4 0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 0.0000000000 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 -0.0000000000 0.0000000000
3 2 3 2 -24.9569526978 0.0000000000
3 2 1 3 0.0000000000 0.0000000000
3 2 2 3 0.0000000000 0.0000000000
3 2 3 3 0.0000000000 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 3 4 0.0000000000 0.0000000000
1 3 1 1 0.0000000000 0.0000000000
1 3 2 1 0.0000000000 0.0000000000
1 3 3 1 0.0000000000 0.0000000000
1 3 1 2 0.0000000000 0.0000000000
1 3 2 2 0.0000000000 0.0000000000
1 3 3 2 0.0000000000 0.0000000000
1 3 1 3 54.1863795745 0.0000000000
1 3 2 3 -27.0931897873 0.0000000000
1 3 3 3 -0.0000000000 0.0000000000
1 3 1 4 0.0000000000 0.0000000000
1 3 2 4 0.0000000000 0.0000000000
1 3 3 4 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
2 3 1 2 0.0000000000 0.0000000000
2 3 2 2 0.0000000000 0.0000000000
2 3 3 2 0.0000000000 0.0000000000
2 3 1 3 -27.0931897873 0.0000000000
2 3 2 3 54.1863795745 0.0000000000
2 3 3 3 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
3 3 1 1 0.0000000000 0.0000000000
3 3 2 1 0.0000000000 0.0000000000
3 3 3 1 0.0000000000 0.0000000000
3 3 1 2 0.0000000000 0.0000000000
3 3 2 2 0.0000000000 0.0000000000
3 3 3 2 0.0000000000 0.0000000000
3 3 1 3 0.0000000000 0.0000000000
3 3 2 3 0.0000000000 0.0000000000
3 3 3 3 142.8103748631 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
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 2 0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 1 3 0.0000000000 0.0000000000
1 4 2 3 0.0000000000 0.0000000000
1 4 3 3 0.0000000000 0.0000000000
1 4 1 4 54.1863795745 0.0000000000
1 4 2 4 -27.0931897873 0.0000000000
1 4 3 4 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 2 0.0000000000 0.0000000000
2 4 2 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 1 3 0.0000000000 0.0000000000
2 4 2 3 0.0000000000 0.0000000000
2 4 3 3 0.0000000000 0.0000000000
2 4 1 4 -27.0931897873 0.0000000000
2 4 2 4 54.1863795745 0.0000000000
2 4 3 4 -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 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 3 2 0.0000000000 0.0000000000
3 4 1 3 0.0000000000 0.0000000000
3 4 2 3 0.0000000000 0.0000000000
3 4 3 3 0.0000000000 0.0000000000
3 4 1 4 0.0000000000 0.0000000000
3 4 2 4 -0.0000000000 0.0000000000
3 4 3 4 142.8103748631 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 20.6869711558 0.0000000000
1 1 2 1 -10.3434855779 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 -0.0377555549 0.0000000000
1 1 2 2 0.0188777774 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
1 1 1 3 0.8669049187 0.0000000000
1 1 2 3 -0.4334524594 0.0000000000
1 1 3 3 0.0000000000 0.0000000000
1 1 1 4 -3.3203500333 0.0000000000
1 1 2 4 1.6601750167 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 1 1 -10.3434855779 0.0000000000
2 1 2 1 20.6869711558 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0188777774 0.0000000000
2 1 2 2 -0.0377555549 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
2 1 1 3 -0.4334524594 0.0000000000
2 1 2 3 0.8669049187 0.0000000000
2 1 3 3 -0.0000000000 0.0000000000
2 1 1 4 1.6601750167 0.0000000000
2 1 2 4 -3.3203500333 0.0000000000
2 1 3 4 -0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 -0.0000000000 0.0000000000
3 1 3 1 46.6456659129 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 -1.8029817076 0.0000000000
3 1 1 3 0.0000000000 0.0000000000
3 1 2 3 0.0000000000 0.0000000000
3 1 3 3 -14.2784519634 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
3 1 3 4 7.5945508884 0.0000000000
1 2 1 1 -0.0377555549 0.0000000000
1 2 2 1 0.0188777774 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 20.6869711558 0.0000000000
1 2 2 2 -10.3434855779 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 1 3 -3.3203500333 0.0000000000
1 2 2 3 1.6601750167 0.0000000000
1 2 3 3 0.0000000000 0.0000000000
1 2 1 4 0.8669049187 0.0000000000
1 2 2 4 -0.4334524594 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 1 1 0.0188777774 0.0000000000
2 2 2 1 -0.0377555549 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 -10.3434855779 0.0000000000
2 2 2 2 20.6869711558 0.0000000000
2 2 3 2 -0.0000000000 0.0000000000
2 2 1 3 1.6601750167 0.0000000000
2 2 2 3 -3.3203500333 0.0000000000
2 2 3 3 -0.0000000000 0.0000000000
2 2 1 4 -0.4334524594 0.0000000000
2 2 2 4 0.8669049187 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 -1.8029817076 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 46.6456659129 0.0000000000
3 2 1 3 0.0000000000 0.0000000000
3 2 2 3 0.0000000000 0.0000000000
3 2 3 3 7.5945508884 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 -0.0000000000 0.0000000000
3 2 3 4 -14.2784519634 0.0000000000
1 3 1 1 0.8669049187 0.0000000000
1 3 2 1 -0.4334524594 0.0000000000
1 3 3 1 0.0000000000 0.0000000000
1 3 1 2 -3.3203500333 0.0000000000
1 3 2 2 1.6601750167 0.0000000000
1 3 3 2 -0.0000000000 0.0000000000
1 3 1 3 61.2508694407 0.0000000000
1 3 2 3 -30.6254347204 0.0000000000
1 3 3 3 0.0000000000 0.0000000000
1 3 1 4 -0.4633424663 0.0000000000
1 3 2 4 0.2316712332 0.0000000000
1 3 3 4 -0.0000000000 0.0000000000
2 3 1 1 -0.4334524594 0.0000000000
2 3 2 1 0.8669049187 0.0000000000
2 3 3 1 0.0000000000 0.0000000000
2 3 1 2 1.6601750167 0.0000000000
2 3 2 2 -3.3203500333 0.0000000000
2 3 3 2 -0.0000000000 0.0000000000
2 3 1 3 -30.6254347204 0.0000000000
2 3 2 3 61.2508694407 0.0000000000
2 3 3 3 0.0000000000 0.0000000000
2 3 1 4 0.2316712332 0.0000000000
2 3 2 4 -0.4633424663 0.0000000000
2 3 3 4 -0.0000000000 0.0000000000
3 3 1 1 0.0000000000 0.0000000000
3 3 2 1 -0.0000000000 0.0000000000
3 3 3 1 -14.2784519634 0.0000000000
3 3 1 2 -0.0000000000 0.0000000000
3 3 2 2 0.0000000000 0.0000000000
3 3 3 2 7.5945508884 0.0000000000
3 3 1 3 0.0000000000 0.0000000000
3 3 2 3 0.0000000000 0.0000000000
3 3 3 3 171.8512197108 0.0000000000
3 3 1 4 0.0000000000 0.0000000000
3 3 2 4 0.0000000000 0.0000000000
3 3 3 4 -23.2567184034 0.0000000000
1 4 1 1 -3.3203500333 0.0000000000
1 4 2 1 1.6601750167 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 1 2 0.8669049187 0.0000000000
1 4 2 2 -0.4334524594 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 1 3 -0.4633424663 0.0000000000
1 4 2 3 0.2316712332 0.0000000000
1 4 3 3 -0.0000000000 0.0000000000
1 4 1 4 61.2508694407 0.0000000000
1 4 2 4 -30.6254347204 0.0000000000
1 4 3 4 0.0000000000 0.0000000000
2 4 1 1 1.6601750167 0.0000000000
2 4 2 1 -3.3203500333 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 1 2 -0.4334524594 0.0000000000
2 4 2 2 0.8669049187 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 1 3 0.2316712332 0.0000000000
2 4 2 3 -0.4633424663 0.0000000000
2 4 3 3 -0.0000000000 0.0000000000
2 4 1 4 -30.6254347204 0.0000000000
2 4 2 4 61.2508694407 0.0000000000
2 4 3 4 0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
3 4 2 1 -0.0000000000 0.0000000000
3 4 3 1 7.5945508884 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 3 2 -14.2784519634 0.0000000000
3 4 1 3 -0.0000000000 0.0000000000
3 4 2 3 -0.0000000000 0.0000000000
3 4 3 3 -23.2567184034 0.0000000000
3 4 1 4 0.0000000000 0.0000000000
3 4 2 4 0.0000000000 0.0000000000
3 4 3 4 171.8512197108 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 -0.3590487008 0.0000000000
1 1 2 1 0.1795243504 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 -0.0000209855 0.0000000000
1 1 2 2 0.0000104928 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
1 1 1 3 -0.0000976040 0.0000000000
1 1 2 3 0.0000488020 0.0000000000
1 1 3 3 0.0000000000 0.0000000000
1 1 1 4 0.0018351917 0.0000000000
1 1 2 4 -0.0009175958 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 1 1 0.1795243504 0.0000000000
2 1 2 1 -0.3590487008 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0000104928 0.0000000000
2 1 2 2 -0.0000209855 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
2 1 1 3 0.0000488020 0.0000000000
2 1 2 3 -0.0000976040 0.0000000000
2 1 3 3 -0.0000000000 0.0000000000
2 1 1 4 -0.0009175958 0.0000000000
2 1 2 4 0.0018351917 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 -0.9748387123 0.0000000000
3 1 1 2 -0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 -0.0000701327 0.0000000000
3 1 1 3 -0.0000000000 0.0000000000
3 1 2 3 0.0000000000 0.0000000000
3 1 3 3 0.0039788587 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 -0.0000000000 0.0000000000
3 1 3 4 0.0005960469 0.0000000000
1 2 1 1 -0.0000209855 0.0000000000
1 2 2 1 0.0000104928 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 -0.3590487008 0.0000000000
1 2 2 2 0.1795243504 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 1 3 0.0018351917 0.0000000000
1 2 2 3 -0.0009175958 0.0000000000
1 2 3 3 0.0000000000 0.0000000000
1 2 1 4 -0.0000976040 0.0000000000
1 2 2 4 0.0000488020 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 1 1 0.0000104928 0.0000000000
2 2 2 1 -0.0000209855 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 0.1795243504 0.0000000000
2 2 2 2 -0.3590487008 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
2 2 1 3 -0.0009175958 0.0000000000
2 2 2 3 0.0018351917 0.0000000000
2 2 3 3 0.0000000000 0.0000000000
2 2 1 4 0.0000488020 0.0000000000
2 2 2 4 -0.0000976040 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 1 1 -0.0000000000 0.0000000000
3 2 2 1 -0.0000000000 0.0000000000
3 2 3 1 -0.0000701327 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 -0.9748387123 0.0000000000
3 2 1 3 0.0000000000 0.0000000000
3 2 2 3 0.0000000000 0.0000000000
3 2 3 3 0.0005960469 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 -0.0000000000 0.0000000000
3 2 3 4 0.0039788587 0.0000000000
1 3 1 1 -0.0000976040 0.0000000000
1 3 2 1 0.0000488020 0.0000000000
1 3 3 1 -0.0000000000 0.0000000000
1 3 1 2 0.0018351917 0.0000000000
1 3 2 2 -0.0009175958 0.0000000000
1 3 3 2 0.0000000000 0.0000000000
1 3 1 3 -0.3424200310 0.0000000000
1 3 2 3 0.1712100155 0.0000000000
1 3 3 3 -0.0000000000 0.0000000000
1 3 1 4 0.0000072137 0.0000000000
1 3 2 4 -0.0000036069 0.0000000000
1 3 3 4 0.0000000000 0.0000000000
2 3 1 1 0.0000488020 0.0000000000
2 3 2 1 -0.0000976040 0.0000000000
2 3 3 1 0.0000000000 0.0000000000
2 3 1 2 -0.0009175958 0.0000000000
2 3 2 2 0.0018351917 0.0000000000
2 3 3 2 0.0000000000 0.0000000000
2 3 1 3 0.1712100155 0.0000000000
2 3 2 3 -0.3424200310 0.0000000000
2 3 3 3 0.0000000000 0.0000000000
2 3 1 4 -0.0000036069 0.0000000000
2 3 2 4 0.0000072137 0.0000000000
2 3 3 4 -0.0000000000 0.0000000000
3 3 1 1 0.0000000000 0.0000000000
3 3 2 1 -0.0000000000 0.0000000000
3 3 3 1 0.0039788587 0.0000000000
3 3 1 2 0.0000000000 0.0000000000
3 3 2 2 0.0000000000 0.0000000000
3 3 3 2 0.0005960469 0.0000000000
3 3 1 3 -0.0000000000 0.0000000000
3 3 2 3 0.0000000000 0.0000000000
3 3 3 3 -0.9288483291 0.0000000000
3 3 1 4 0.0000000000 0.0000000000
3 3 2 4 0.0000000000 0.0000000000
3 3 3 4 0.0000119640 0.0000000000
1 4 1 1 0.0018351917 0.0000000000
1 4 2 1 -0.0009175958 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 1 2 -0.0000976040 0.0000000000
1 4 2 2 0.0000488020 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 1 3 0.0000072137 0.0000000000
1 4 2 3 -0.0000036069 0.0000000000
1 4 3 3 0.0000000000 0.0000000000
1 4 1 4 -0.3424200310 0.0000000000
1 4 2 4 0.1712100155 0.0000000000
1 4 3 4 0.0000000000 0.0000000000
2 4 1 1 -0.0009175958 0.0000000000
2 4 2 1 0.0018351917 0.0000000000
2 4 3 1 -0.0000000000 0.0000000000
2 4 1 2 0.0000488020 0.0000000000
2 4 2 2 -0.0000976040 0.0000000000
2 4 3 2 -0.0000000000 0.0000000000
2 4 1 3 -0.0000036069 0.0000000000
2 4 2 3 0.0000072137 0.0000000000
2 4 3 3 0.0000000000 0.0000000000
2 4 1 4 0.1712100155 0.0000000000
2 4 2 4 -0.3424200310 0.0000000000
2 4 3 4 0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
3 4 2 1 -0.0000000000 0.0000000000
3 4 3 1 0.0005960469 0.0000000000
3 4 1 2 -0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 3 2 0.0039788587 0.0000000000
3 4 1 3 0.0000000000 0.0000000000
3 4 2 3 0.0000000000 0.0000000000
3 4 3 3 0.0000119640 0.0000000000
3 4 1 4 0.0000000000 0.0000000000
3 4 2 4 0.0000000000 0.0000000000
3 4 3 4 -0.9288483291 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 0.0204647617 0.0000000000
1 1 2 1 -0.0102323809 0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
1 1 1 3 0.0000000000 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
2 1 1 1 -0.0102323809 0.0000000000
2 1 2 1 0.0204647617 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
2 1 1 3 0.0000000000 0.0000000000
2 1 2 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
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.2761461758 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 0.0000000000 0.0000000000
3 1 1 3 0.0000000000 0.0000000000
3 1 2 3 0.0000000000 0.0000000000
3 1 3 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
1 2 1 1 0.0000000000 0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 0.0204647617 0.0000000000
1 2 2 2 -0.0102323809 0.0000000000
1 2 3 2 -0.0000000000 0.0000000000
1 2 1 3 0.0000000000 0.0000000000
1 2 2 3 0.0000000000 0.0000000000
1 2 3 3 0.0000000000 0.0000000000
1 2 1 4 0.0000000000 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 2 1 0.0000000000 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 -0.0102323809 0.0000000000
2 2 2 2 0.0204647617 0.0000000000
2 2 3 2 -0.0000000000 0.0000000000
2 2 1 3 0.0000000000 0.0000000000
2 2 2 3 0.0000000000 0.0000000000
2 2 3 3 0.0000000000 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 2 4 0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 0.0000000000 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 -0.0000000000 0.0000000000
3 2 3 2 0.2761461758 0.0000000000
3 2 1 3 0.0000000000 0.0000000000
3 2 2 3 0.0000000000 0.0000000000
3 2 3 3 0.0000000000 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 3 4 0.0000000000 0.0000000000
1 3 1 1 0.0000000000 0.0000000000
1 3 2 1 0.0000000000 0.0000000000
1 3 3 1 0.0000000000 0.0000000000
1 3 1 2 0.0000000000 0.0000000000
1 3 2 2 0.0000000000 0.0000000000
1 3 3 2 0.0000000000 0.0000000000
1 3 1 3 1.1244172259 0.0000000000
1 3 2 3 -0.5622086129 0.0000000000
1 3 3 3 0.0000000000 0.0000000000
1 3 1 4 0.0000000000 0.0000000000
1 3 2 4 0.0000000000 0.0000000000
1 3 3 4 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
2 3 1 2 0.0000000000 0.0000000000
2 3 2 2 0.0000000000 0.0000000000
2 3 3 2 0.0000000000 0.0000000000
2 3 1 3 -0.5622086129 0.0000000000
2 3 2 3 1.1244172259 0.0000000000
2 3 3 3 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
3 3 1 1 0.0000000000 0.0000000000
3 3 2 1 0.0000000000 0.0000000000
3 3 3 1 0.0000000000 0.0000000000
3 3 1 2 0.0000000000 0.0000000000
3 3 2 2 0.0000000000 0.0000000000
3 3 3 2 0.0000000000 0.0000000000
3 3 1 3 0.0000000000 0.0000000000
3 3 2 3 0.0000000000 0.0000000000
3 3 3 3 3.2626651484 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
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 2 0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 1 3 0.0000000000 0.0000000000
1 4 2 3 0.0000000000 0.0000000000
1 4 3 3 0.0000000000 0.0000000000
1 4 1 4 1.1244172259 0.0000000000
1 4 2 4 -0.5622086129 0.0000000000
1 4 3 4 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 2 0.0000000000 0.0000000000
2 4 2 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 1 3 0.0000000000 0.0000000000
2 4 2 3 0.0000000000 0.0000000000
2 4 3 3 0.0000000000 0.0000000000
2 4 1 4 -0.5622086129 0.0000000000
2 4 2 4 1.1244172259 0.0000000000
2 4 3 4 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 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 3 2 0.0000000000 0.0000000000
3 4 1 3 0.0000000000 0.0000000000
3 4 2 3 0.0000000000 0.0000000000
3 4 3 3 0.0000000000 0.0000000000
3 4 1 4 -0.0000000000 0.0000000000
3 4 2 4 0.0000000000 0.0000000000
3 4 3 4 3.2626651484 0.0000000000
Frozen wf part of the piezoelectric tensor
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 6 1 7 0.0000000000 0.0000000000
1 6 2 7 0.0000000000 0.0000000000
1 6 3 7 0.0000000000 0.0000000000
1 6 1 8 0.0000000000 0.0000000000
1 6 2 8 0.0000000000 0.0000000000
1 6 3 8 0.0000000000 0.0000000000
2 6 1 7 0.0000000000 0.0000000000
2 6 2 7 0.0000000000 0.0000000000
2 6 3 7 0.0000000000 0.0000000000
2 6 1 8 0.0000000000 0.0000000000
2 6 2 8 0.0000000000 0.0000000000
2 6 3 8 0.0000000000 0.0000000000
3 6 1 7 0.0000000000 0.0000000000
3 6 2 7 0.0000000000 0.0000000000
3 6 3 7 0.0000000000 0.0000000000
3 6 1 8 0.0000000000 0.0000000000
3 6 2 8 0.0000000000 0.0000000000
3 6 3 8 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 6 1 1 0.0000000000 0.0000000000
1 6 2 1 0.0000000000 0.0000000000
1 6 3 1 0.0000000000 0.0000000000
2 6 1 1 0.0000000000 0.0000000000
2 6 2 1 0.0000000000 0.0000000000
2 6 3 1 0.0000000000 0.0000000000
3 6 1 1 0.0000000000 0.0000000000
3 6 2 1 0.0000000000 0.0000000000
3 6 3 1 0.0000000000 0.0000000000
1 6 1 2 0.0000000000 0.0000000000
1 6 2 2 0.0000000000 0.0000000000
1 6 3 2 0.0000000000 0.0000000000
2 6 1 2 0.0000000000 0.0000000000
2 6 2 2 0.0000000000 0.0000000000
2 6 3 2 0.0000000000 0.0000000000
3 6 1 2 0.0000000000 0.0000000000
3 6 2 2 0.0000000000 0.0000000000
3 6 3 2 0.0000000000 0.0000000000
1 6 1 3 0.0000000000 0.0000000000
1 6 2 3 0.0000000000 0.0000000000
1 6 3 3 0.0000000000 0.0000000000
2 6 1 3 0.0000000000 0.0000000000
2 6 2 3 0.0000000000 0.0000000000
2 6 3 3 0.0000000000 0.0000000000
3 6 1 3 0.0000000000 0.0000000000
3 6 2 3 0.0000000000 0.0000000000
3 6 3 3 0.0000000000 0.0000000000
1 6 1 4 0.0000000000 0.0000000000
1 6 2 4 0.0000000000 0.0000000000
1 6 3 4 0.0000000000 0.0000000000
2 6 1 4 0.0000000000 0.0000000000
2 6 2 4 0.0000000000 0.0000000000
2 6 3 4 0.0000000000 0.0000000000
3 6 1 4 0.0000000000 0.0000000000
3 6 2 4 0.0000000000 0.0000000000
3 6 3 4 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 7 1 7 3.3785066745 0.0000000000
1 7 2 7 -2.6712256206 0.0000000000
1 7 3 7 -6.4033728220 0.0000000000
1 7 1 8 0.0000000000 0.0000000000
1 7 2 8 -0.0000000000 0.0000000000
1 7 3 8 0.0000000000 0.0000000000
2 7 1 7 -2.6712256206 0.0000000000
2 7 2 7 3.3785066745 0.0000000000
2 7 3 7 -6.4033728220 0.0000000000
2 7 1 8 -0.0000000000 0.0000000000
2 7 2 8 0.0000000000 0.0000000000
2 7 3 8 0.0000000000 0.0000000000
3 7 1 7 -6.4033728220 0.0000000000
3 7 2 7 -6.4033728220 0.0000000000
3 7 3 7 7.3291679376 0.0000000000
3 7 1 8 -0.0000000000 0.0000000000
3 7 2 8 0.0000000000 0.0000000000
3 7 3 8 0.0000000000 0.0000000000
1 8 1 7 0.0000000000 0.0000000000
1 8 2 7 -0.0000000000 0.0000000000
1 8 3 7 -0.0000000000 0.0000000000
1 8 1 8 -0.8165380848 0.0000000000
1 8 2 8 0.0000000000 0.0000000000
1 8 3 8 0.0000000000 0.0000000000
2 8 1 7 -0.0000000000 0.0000000000
2 8 2 7 0.0000000000 0.0000000000
2 8 3 7 0.0000000000 0.0000000000
2 8 1 8 0.0000000000 0.0000000000
2 8 2 8 -0.8165380848 0.0000000000
2 8 3 8 -0.0000000000 0.0000000000
3 8 1 7 0.0000000000 0.0000000000
3 8 2 7 0.0000000000 0.0000000000
3 8 3 7 0.0000000000 0.0000000000
3 8 1 8 0.0000000000 0.0000000000
3 8 2 8 -0.0000000000 0.0000000000
3 8 3 8 3.0248661475 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 7 -7.5855998869 0.0000000000
1 1 2 7 7.5855998869 0.0000000000
1 1 3 7 -0.0000000000 0.0000000000
1 1 1 8 2.7337747046 0.0000000000
1 1 2 8 4.7350366848 0.0000000000
1 1 3 8 4.3795481367 0.0000000000
2 1 1 7 7.5855998869 0.0000000000
2 1 2 7 -7.5855998869 0.0000000000
2 1 3 7 0.0000000000 0.0000000000
2 1 1 8 2.7337747046 0.0000000000
2 1 2 8 -4.7350366848 0.0000000000
2 1 3 8 4.3795481367 0.0000000000
3 1 1 7 9.0198866084 0.0000000000
3 1 2 7 9.0198866084 0.0000000000
3 1 3 7 -17.9242195634 0.0000000000
3 1 1 8 -0.0000000000 0.0000000000
3 1 2 8 -0.0000000000 0.0000000000
3 1 3 8 -0.0000000000 0.0000000000
1 2 1 7 7.5855998869 0.0000000000
1 2 2 7 -7.5855998869 0.0000000000
1 2 3 7 0.0000000000 0.0000000000
1 2 1 8 2.7337747046 0.0000000000
1 2 2 8 4.7350366848 0.0000000000
1 2 3 8 -4.3795481367 0.0000000000
2 2 1 7 -7.5855998869 0.0000000000
2 2 2 7 7.5855998869 0.0000000000
2 2 3 7 -0.0000000000 0.0000000000
2 2 1 8 2.7337747046 0.0000000000
2 2 2 8 -4.7350366848 0.0000000000
2 2 3 8 -4.3795481367 0.0000000000
3 2 1 7 9.0198866084 0.0000000000
3 2 2 7 9.0198866084 0.0000000000
3 2 3 7 -17.9242195634 0.0000000000
3 2 1 8 -0.0000000000 0.0000000000
3 2 2 8 -0.0000000000 0.0000000000
3 2 3 8 -0.0000000000 0.0000000000
1 3 1 7 -8.2329285367 0.0000000000
1 3 2 7 8.2329285367 0.0000000000
1 3 3 7 -0.0000000000 0.0000000000
1 3 1 8 -2.7337747046 0.0000000000
1 3 2 8 -4.7350366848 0.0000000000
1 3 3 8 4.7532835069 0.0000000000
2 3 1 7 8.2329285367 0.0000000000
2 3 2 7 -8.2329285367 0.0000000000
2 3 3 7 -0.0000000000 0.0000000000
2 3 1 8 -2.7337747046 0.0000000000
2 3 2 8 4.7350366848 0.0000000000
2 3 3 8 4.7532835069 0.0000000000
3 3 1 7 -9.0198866084 0.0000000000
3 3 2 7 -9.0198866084 0.0000000000
3 3 3 7 17.9242195634 0.0000000000
3 3 1 8 -0.0000000000 0.0000000000
3 3 2 8 0.0000000000 0.0000000000
3 3 3 8 0.0000000000 0.0000000000
1 4 1 7 8.2329285367 0.0000000000
1 4 2 7 -8.2329285367 0.0000000000
1 4 3 7 0.0000000000 0.0000000000
1 4 1 8 -2.7337747046 0.0000000000
1 4 2 8 -4.7350366848 0.0000000000
1 4 3 8 -4.7532835069 0.0000000000
2 4 1 7 -8.2329285367 0.0000000000
2 4 2 7 8.2329285367 0.0000000000
2 4 3 7 -0.0000000000 0.0000000000
2 4 1 8 -2.7337747046 0.0000000000
2 4 2 8 4.7350366848 0.0000000000
2 4 3 8 -4.7532835069 0.0000000000
3 4 1 7 -9.0198866084 0.0000000000
3 4 2 7 -9.0198866084 0.0000000000
3 4 3 7 17.9242195634 0.0000000000
3 4 1 8 0.0000000000 0.0000000000
3 4 2 8 0.0000000000 0.0000000000
3 4 3 8 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 7 1 7 1.0903672716 0.0000000000
1 7 2 7 0.3055386243 0.0000000000
1 7 3 7 2.8715292827 0.0000000000
1 7 1 8 -0.0000000000 0.0000000000
1 7 2 8 -0.0000000000 0.0000000000
1 7 3 8 0.0000000000 0.0000000000
2 7 1 7 0.3055386243 0.0000000000
2 7 2 7 1.0903672716 0.0000000000
2 7 3 7 2.8715292827 0.0000000000
2 7 1 8 -0.0000000000 0.0000000000
2 7 2 8 0.0000000000 0.0000000000
2 7 3 8 0.0000000000 0.0000000000
3 7 1 7 2.8715292827 0.0000000000
3 7 2 7 2.8715292827 0.0000000000
3 7 3 7 -1.9611333703 0.0000000000
3 7 1 8 -0.0000000000 0.0000000000
3 7 2 8 0.0000000000 0.0000000000
3 7 3 8 0.0000000000 0.0000000000
1 8 1 7 -0.0000000000 0.0000000000
1 8 2 7 -0.0000000000 0.0000000000
1 8 3 7 -0.0000000000 0.0000000000
1 8 1 8 3.0747689906 0.0000000000
1 8 2 8 -0.0000000000 0.0000000000
1 8 3 8 0.0000000000 0.0000000000
2 8 1 7 -0.0000000000 0.0000000000
2 8 2 7 0.0000000000 0.0000000000
2 8 3 7 0.0000000000 0.0000000000
2 8 1 8 -0.0000000000 0.0000000000
2 8 2 8 3.0747689906 0.0000000000
2 8 3 8 -0.0000000000 0.0000000000
3 8 1 7 0.0000000000 0.0000000000
3 8 2 7 0.0000000000 0.0000000000
3 8 3 7 0.0000000000 0.0000000000
3 8 1 8 0.0000000000 0.0000000000
3 8 2 8 -0.0000000000 0.0000000000
3 8 3 8 0.3924143237 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 7 5.0718656760 0.0000000000
1 1 2 7 -5.0718656760 0.0000000000
1 1 3 7 0.0000000000 0.0000000000
1 1 1 8 -1.7841034325 0.0000000000
1 1 2 8 -3.0901577911 0.0000000000
1 1 3 8 -2.9282430134 0.0000000000
2 1 1 7 -5.0718656760 0.0000000000
2 1 2 7 5.0718656760 0.0000000000
2 1 3 7 -0.0000000000 0.0000000000
2 1 1 8 -1.7841034325 0.0000000000
2 1 2 8 3.0901577911 0.0000000000
2 1 3 8 -2.9282430134 0.0000000000
3 1 1 7 -5.5681806931 0.0000000000
3 1 2 7 -5.5681806931 0.0000000000
3 1 3 7 11.3157838087 0.0000000000
3 1 1 8 0.0000000000 0.0000000000
3 1 2 8 -0.0000000000 0.0000000000
3 1 3 8 -0.0000000000 0.0000000000
1 2 1 7 -5.0718656760 0.0000000000
1 2 2 7 5.0718656760 0.0000000000
1 2 3 7 0.0000000000 0.0000000000
1 2 1 8 -1.7841034325 0.0000000000
1 2 2 8 -3.0901577911 0.0000000000
1 2 3 8 2.9282430134 0.0000000000
2 2 1 7 5.0718656760 0.0000000000
2 2 2 7 -5.0718656760 0.0000000000
2 2 3 7 0.0000000000 0.0000000000
2 2 1 8 -1.7841034325 0.0000000000
2 2 2 8 3.0901577911 0.0000000000
2 2 3 8 2.9282430134 0.0000000000
3 2 1 7 -5.5681806931 0.0000000000
3 2 2 7 -5.5681806931 0.0000000000
3 2 3 7 11.3157838087 0.0000000000
3 2 1 8 0.0000000000 0.0000000000
3 2 2 8 0.0000000000 0.0000000000
3 2 3 8 0.0000000000 0.0000000000
1 3 1 7 3.4774240214 0.0000000000
1 3 2 7 -3.4774240214 0.0000000000
1 3 3 7 0.0000000000 0.0000000000
1 3 1 8 0.9726911471 0.0000000000
1 3 2 8 1.6847504869 0.0000000000
1 3 3 8 -2.0076916949 0.0000000000
2 3 1 7 -3.4774240214 0.0000000000
2 3 2 7 3.4774240214 0.0000000000
2 3 3 7 0.0000000000 0.0000000000
2 3 1 8 0.9726911471 0.0000000000
2 3 2 8 -1.6847504869 0.0000000000
2 3 3 8 -2.0076916949 0.0000000000
3 3 1 7 3.2030904236 0.0000000000
3 3 2 7 3.2030904236 0.0000000000
3 3 3 7 -6.1335084549 0.0000000000
3 3 1 8 -0.0000000000 0.0000000000
3 3 2 8 0.0000000000 0.0000000000
3 3 3 8 0.0000000000 0.0000000000
1 4 1 7 -3.4774240214 0.0000000000
1 4 2 7 3.4774240214 0.0000000000
1 4 3 7 0.0000000000 0.0000000000
1 4 1 8 0.9726911471 0.0000000000
1 4 2 8 1.6847504869 0.0000000000
1 4 3 8 2.0076916949 0.0000000000
2 4 1 7 3.4774240214 0.0000000000
2 4 2 7 -3.4774240214 0.0000000000
2 4 3 7 0.0000000000 0.0000000000
2 4 1 8 0.9726911471 0.0000000000
2 4 2 8 -1.6847504869 0.0000000000
2 4 3 8 2.0076916949 0.0000000000
3 4 1 7 3.2030904236 0.0000000000
3 4 2 7 3.2030904236 0.0000000000
3 4 3 7 -6.1335084549 0.0000000000
3 4 1 8 -0.0000000000 0.0000000000
3 4 2 8 -0.0000000000 0.0000000000
3 4 3 8 -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 7 1 7 0.4444839817 0.0000000000
1 7 2 7 -0.6060777784 0.0000000000
1 7 3 7 -0.7407393494 0.0000000000
1 7 1 8 0.0000000000 0.0000000000
1 7 2 8 -0.0000000000 0.0000000000
1 7 3 8 -0.0000000000 0.0000000000
2 7 1 7 -0.6060777784 0.0000000000
2 7 2 7 0.4444839817 0.0000000000
2 7 3 7 -0.7407393494 0.0000000000
2 7 1 8 0.0000000000 0.0000000000
2 7 2 8 -0.0000000000 0.0000000000
2 7 3 8 -0.0000000000 0.0000000000
3 7 1 7 -0.7407393494 0.0000000000
3 7 2 7 -0.7407393494 0.0000000000
3 7 3 7 0.7675852917 0.0000000000
3 7 1 8 -0.0000000000 0.0000000000
3 7 2 8 -0.0000000000 0.0000000000
3 7 3 8 -0.0000000000 0.0000000000
1 8 1 7 0.0000000000 0.0000000000
1 8 2 7 0.0000000000 0.0000000000
1 8 3 7 -0.0000000000 0.0000000000
1 8 1 8 0.2992571907 0.0000000000
1 8 2 8 0.0000000000 0.0000000000
1 8 3 8 0.0000000000 0.0000000000
2 8 1 7 -0.0000000000 0.0000000000
2 8 2 7 -0.0000000000 0.0000000000
2 8 3 7 -0.0000000000 0.0000000000
2 8 1 8 0.0000000000 0.0000000000
2 8 2 8 0.2992571907 0.0000000000
2 8 3 8 -0.0000000000 0.0000000000
3 8 1 7 -0.0000000000 0.0000000000
3 8 2 7 -0.0000000000 0.0000000000
3 8 3 7 -0.0000000000 0.0000000000
3 8 1 8 0.0000000000 0.0000000000
3 8 2 8 -0.0000000000 0.0000000000
3 8 3 8 0.5252808800 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 7 -1.4576236616 0.0000000000
1 1 2 7 1.4576236615 0.0000000000
1 1 3 7 -0.0000000002 0.0000000000
1 1 1 8 0.5409012351 0.0000000000
1 1 2 8 0.9368684210 0.0000000000
1 1 3 8 0.8415594136 0.0000000000
2 1 1 7 1.4576236616 0.0000000000
2 1 2 7 -1.4576236615 0.0000000000
2 1 3 7 0.0000000001 0.0000000000
2 1 1 8 0.5409012351 0.0000000000
2 1 2 8 -0.9368684210 0.0000000000
2 1 3 8 0.8415594135 0.0000000000
3 1 1 7 1.3825989540 0.0000000000
3 1 2 7 1.3825989540 0.0000000000
3 1 3 7 -3.5483149808 0.0000000000
3 1 1 8 0.0000000001 0.0000000000
3 1 2 8 0.0000000002 0.0000000000
3 1 3 8 -0.0000000000 0.0000000000
1 2 1 7 1.4576236616 0.0000000000
1 2 2 7 -1.4576236615 0.0000000000
1 2 3 7 0.0000000002 0.0000000000
1 2 1 8 0.5409012351 0.0000000000
1 2 2 8 0.9368684210 0.0000000000
1 2 3 8 -0.8415594135 0.0000000000
2 2 1 7 -1.4576236616 0.0000000000
2 2 2 7 1.4576236615 0.0000000000
2 2 3 7 -0.0000000001 0.0000000000
2 2 1 8 0.5409012351 0.0000000000
2 2 2 8 -0.9368684210 0.0000000000
2 2 3 8 -0.8415594135 0.0000000000
3 2 1 7 1.3825989540 0.0000000000
3 2 2 7 1.3825989540 0.0000000000
3 2 3 7 -3.5483149808 0.0000000000
3 2 1 8 -0.0000000001 0.0000000000
3 2 2 8 -0.0000000002 0.0000000000
3 2 3 8 -0.0000000000 0.0000000000
1 3 1 7 -1.4070795720 0.0000000000
1 3 2 7 1.4070795720 0.0000000000
1 3 3 7 -0.0000000000 0.0000000000
1 3 1 8 -0.4477113166 0.0000000000
1 3 2 8 -0.7754587475 0.0000000000
1 3 3 8 0.8123777697 0.0000000000
2 3 1 7 1.4070795721 0.0000000000
2 3 2 7 -1.4070795720 0.0000000000
2 3 3 7 0.0000000000 0.0000000000
2 3 1 8 -0.4477113166 0.0000000000
2 3 2 8 0.7754587474 0.0000000000
2 3 3 8 0.8123777697 0.0000000000
3 3 1 7 -1.4291571203 0.0000000000
3 3 2 7 -1.4291571203 0.0000000000
3 3 3 7 3.1755043814 0.0000000000
3 3 1 8 0.0000000000 0.0000000000
3 3 2 8 -0.0000000000 0.0000000000
3 3 3 8 0.0000000000 0.0000000000
1 4 1 7 1.4070795720 0.0000000000
1 4 2 7 -1.4070795720 0.0000000000
1 4 3 7 -0.0000000000 0.0000000000
1 4 1 8 -0.4477113166 0.0000000000
1 4 2 8 -0.7754587475 0.0000000000
1 4 3 8 -0.8123777697 0.0000000000
2 4 1 7 -1.4070795721 0.0000000000
2 4 2 7 1.4070795720 0.0000000000
2 4 3 7 -0.0000000000 0.0000000000
2 4 1 8 -0.4477113166 0.0000000000
2 4 2 8 0.7754587474 0.0000000000
2 4 3 8 -0.8123777697 0.0000000000
3 4 1 7 -1.4291571203 0.0000000000
3 4 2 7 -1.4291571203 0.0000000000
3 4 3 7 3.1755043814 0.0000000000
3 4 1 8 -0.0000000000 0.0000000000
3 4 2 8 0.0000000000 0.0000000000
3 4 3 8 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 7 1 7 -0.4479623600 0.0000000000
1 7 2 7 -0.4982902497 0.0000000000
1 7 3 7 -0.4955281902 0.0000000000
1 7 1 8 0.0000000000 0.0000000000
1 7 2 8 0.0000000000 0.0000000000
1 7 3 8 0.0000000000 0.0000000000
2 7 1 7 -0.4982902497 0.0000000000
2 7 2 7 -0.4479623600 0.0000000000
2 7 3 7 -0.4955281902 0.0000000000
2 7 1 8 -0.0000000000 0.0000000000
2 7 2 8 0.0000000000 0.0000000000
2 7 3 8 0.0000000000 0.0000000000
3 7 1 7 -0.4951051562 0.0000000000
3 7 2 7 -0.4951051562 0.0000000000
3 7 3 7 -0.4492109980 0.0000000000
3 7 1 8 -0.0000000000 0.0000000000
3 7 2 8 0.0000000000 0.0000000000
3 7 3 8 0.0000000000 0.0000000000
1 8 1 7 0.0000000000 0.0000000000
1 8 2 7 -0.0000000000 0.0000000000
1 8 3 7 -0.0000000000 0.0000000000
1 8 1 8 0.0287557615 0.0000000000
1 8 2 8 0.0000000000 0.0000000000
1 8 3 8 0.0000000000 0.0000000000
2 8 1 7 -0.0000000000 0.0000000000
2 8 2 7 0.0000000000 0.0000000000
2 8 3 7 -0.0000000000 0.0000000000
2 8 1 8 0.0000000000 0.0000000000
2 8 2 8 0.0287557615 0.0000000000
2 8 3 8 0.0000000000 0.0000000000
3 8 1 7 0.0000000000 0.0000000000
3 8 2 7 0.0000000000 0.0000000000
3 8 3 7 0.0000000000 0.0000000000
3 8 1 8 -0.0000000000 0.0000000000
3 8 2 8 0.0000000000 0.0000000000
3 8 3 8 0.0251639448 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 7 0.0373800985 0.0000000000
1 1 2 7 -0.0373800985 0.0000000000
1 1 3 7 0.0000000000 0.0000000000
1 1 1 8 -0.0143291217 0.0000000000
1 1 2 8 -0.0248187668 0.0000000000
1 1 3 8 -0.0215814099 0.0000000000
2 1 1 7 -0.0373800985 0.0000000000
2 1 2 7 0.0373800985 0.0000000000
2 1 3 7 -0.0000000000 0.0000000000
2 1 1 8 -0.0143291217 0.0000000000
2 1 2 8 0.0248187668 0.0000000000
2 1 3 8 -0.0215814099 0.0000000000
3 1 1 7 -0.0419231353 0.0000000000
3 1 2 7 -0.0419231353 0.0000000000
3 1 3 7 0.0872096029 0.0000000000
3 1 1 8 -0.0000000000 0.0000000000
3 1 2 8 0.0000000000 0.0000000000
3 1 3 8 -0.0000000000 0.0000000000
1 2 1 7 -0.0373800985 0.0000000000
1 2 2 7 0.0373800985 0.0000000000
1 2 3 7 -0.0000000000 0.0000000000
1 2 1 8 -0.0143291217 0.0000000000
1 2 2 8 -0.0248187668 0.0000000000
1 2 3 8 0.0215814099 0.0000000000
2 2 1 7 0.0373800985 0.0000000000
2 2 2 7 -0.0373800985 0.0000000000
2 2 3 7 0.0000000000 0.0000000000
2 2 1 8 -0.0143291217 0.0000000000
2 2 2 8 0.0248187668 0.0000000000
2 2 3 8 0.0215814099 0.0000000000
3 2 1 7 -0.0419231353 0.0000000000
3 2 2 7 -0.0419231353 0.0000000000
3 2 3 7 0.0872096029 0.0000000000
3 2 1 8 0.0000000000 0.0000000000
3 2 2 8 -0.0000000000 0.0000000000
3 2 3 8 0.0000000000 0.0000000000
1 3 1 7 0.0358914158 0.0000000000
1 3 2 7 -0.0358914158 0.0000000000
1 3 3 7 0.0000000000 0.0000000000
1 3 1 8 0.0146669931 0.0000000000
1 3 2 8 0.0254039773 0.0000000000
1 3 3 8 -0.0207219185 0.0000000000
2 3 1 7 -0.0358914158 0.0000000000
2 3 2 7 0.0358914158 0.0000000000
2 3 3 7 -0.0000000000 0.0000000000
2 3 1 8 0.0146669931 0.0000000000
2 3 2 8 -0.0254039773 0.0000000000
2 3 3 8 -0.0207219185 0.0000000000
3 3 1 7 0.0461018448 0.0000000000
3 3 2 7 0.0461018448 0.0000000000
3 3 3 7 -0.0855059112 0.0000000000
3 3 1 8 -0.0000000000 0.0000000000
3 3 2 8 0.0000000000 0.0000000000
3 3 3 8 0.0000000000 0.0000000000
1 4 1 7 -0.0358914158 0.0000000000
1 4 2 7 0.0358914158 0.0000000000
1 4 3 7 -0.0000000000 0.0000000000
1 4 1 8 0.0146669931 0.0000000000
1 4 2 8 0.0254039773 0.0000000000
1 4 3 8 0.0207219185 0.0000000000
2 4 1 7 0.0358914158 0.0000000000
2 4 2 7 -0.0358914158 0.0000000000
2 4 3 7 0.0000000000 0.0000000000
2 4 1 8 0.0146669931 0.0000000000
2 4 2 8 -0.0254039773 0.0000000000
2 4 3 8 0.0207219185 0.0000000000
3 4 1 7 0.0461018448 0.0000000000
3 4 2 7 0.0461018448 0.0000000000
3 4 3 7 -0.0855059112 0.0000000000
3 4 1 8 0.0000000000 0.0000000000
3 4 2 8 -0.0000000000 0.0000000000
3 4 3 8 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 7 1 7 13.2676103764 0.0000000000
1 7 2 7 1.1768973773 0.0000000000
1 7 3 7 0.9522905079 0.0000000000
1 7 1 8 0.0000000000 0.0000000000
1 7 2 8 -0.0000000000 0.0000000000
1 7 3 8 -0.0000000003 0.0000000000
2 7 1 7 1.1768973773 0.0000000000
2 7 2 7 13.2676103792 0.0000000000
2 7 3 7 0.9522905085 0.0000000000
2 7 1 8 0.0000000000 0.0000000000
2 7 2 8 -0.0000000000 0.0000000000
2 7 3 8 0.0000000001 0.0000000000
3 7 1 7 0.9522905079 0.0000000000
3 7 2 7 0.9522905085 0.0000000000
3 7 3 7 12.0402881988 0.0000000000
3 7 1 8 0.0000000000 0.0000000000
3 7 2 8 -0.0000000000 0.0000000000
3 7 3 8 0.0000000001 0.0000000000
1 8 1 7 0.0000000000 0.0000000000
1 8 2 7 0.0000000000 0.0000000000
1 8 3 7 0.0000000000 0.0000000000
1 8 1 8 5.6736877312 0.0000000000
1 8 2 8 0.0000000001 0.0000000000
1 8 3 8 -0.0000000000 0.0000000000
2 8 1 7 -0.0000000000 0.0000000000
2 8 2 7 -0.0000000000 0.0000000000
2 8 3 7 -0.0000000000 0.0000000000
2 8 1 8 0.0000000001 0.0000000000
2 8 2 8 5.6736877306 0.0000000000
2 8 3 8 0.0000000000 0.0000000000
3 8 1 7 -0.0000000003 0.0000000000
3 8 2 7 0.0000000001 0.0000000000
3 8 3 7 0.0000000001 0.0000000000
3 8 1 8 -0.0000000000 0.0000000000
3 8 2 8 0.0000000000 0.0000000000
3 8 3 8 6.0453565002 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 7 1 7 0.1448804810 0.0000000000
1 7 2 7 0.3901396998 0.0000000000
1 7 3 7 -0.0222508716 0.0000000000
1 7 1 8 -0.0000000000 0.0000000000
1 7 2 8 0.0000000000 0.0000000000
1 7 3 8 -0.0000000000 0.0000000000
2 7 1 7 0.3901396998 0.0000000000
2 7 2 7 0.1448804810 0.0000000000
2 7 3 7 -0.0222508716 0.0000000000
2 7 1 8 -0.0000000000 0.0000000000
2 7 2 8 0.0000000000 0.0000000000
2 7 3 8 0.0000000000 0.0000000000
3 7 1 7 -0.0222508716 0.0000000000
3 7 2 7 -0.0222508716 0.0000000000
3 7 3 7 0.7115571874 0.0000000000
3 7 1 8 0.0000000000 0.0000000000
3 7 2 8 -0.0000000000 0.0000000000
3 7 3 8 0.0000000000 0.0000000000
1 8 1 7 -0.0000000000 0.0000000000
1 8 2 7 -0.0000000000 0.0000000000
1 8 3 7 0.0000000000 0.0000000000
1 8 1 8 -0.6121632483 0.0000000000
1 8 2 8 0.0000000000 0.0000000000
1 8 3 8 0.0000000000 0.0000000000
2 8 1 7 0.0000000000 0.0000000000
2 8 2 7 0.0000000000 0.0000000000
2 8 3 7 -0.0000000000 0.0000000000
2 8 1 8 0.0000000000 0.0000000000
2 8 2 8 -0.6121632483 0.0000000000
2 8 3 8 0.0000000000 0.0000000000
3 8 1 7 -0.0000000000 0.0000000000
3 8 2 7 0.0000000000 0.0000000000
3 8 3 7 0.0000000000 0.0000000000
3 8 1 8 0.0000000000 0.0000000000
3 8 2 8 0.0000000000 0.0000000000
3 8 3 8 -0.1226296094 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 7 1 7 1.4015401078 0.0000000000
1 7 2 7 1.4015401078 0.0000000000
1 7 3 7 1.4015401078 0.0000000000
1 7 1 8 0.0000000000 0.0000000000
1 7 2 8 0.0000000000 0.0000000000
1 7 3 8 0.0000000000 0.0000000000
2 7 1 7 1.4015401078 0.0000000000
2 7 2 7 1.4015401078 0.0000000000
2 7 3 7 1.4015401078 0.0000000000
2 7 1 8 0.0000000000 0.0000000000
2 7 2 8 0.0000000000 0.0000000000
2 7 3 8 0.0000000000 0.0000000000
3 7 1 7 1.4015401078 0.0000000000
3 7 2 7 1.4015401078 0.0000000000
3 7 3 7 1.4015401078 0.0000000000
3 7 1 8 0.0000000000 0.0000000000
3 7 2 8 0.0000000000 0.0000000000
3 7 3 8 0.0000000000 0.0000000000
1 8 1 7 0.0000000000 0.0000000000
1 8 2 7 0.0000000000 0.0000000000
1 8 3 7 0.0000000000 0.0000000000
1 8 1 8 0.0000000000 0.0000000000
1 8 2 8 0.0000000000 0.0000000000
1 8 3 8 0.0000000000 0.0000000000
2 8 1 7 0.0000000000 0.0000000000
2 8 2 7 0.0000000000 0.0000000000
2 8 3 7 0.0000000000 0.0000000000
2 8 1 8 0.0000000000 0.0000000000
2 8 2 8 0.0000000000 0.0000000000
2 8 3 8 0.0000000000 0.0000000000
3 8 1 7 0.0000000000 0.0000000000
3 8 2 7 0.0000000000 0.0000000000
3 8 3 7 0.0000000000 0.0000000000
3 8 1 8 0.0000000000 0.0000000000
3 8 2 8 0.0000000000 0.0000000000
3 8 3 8 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 -11.9456053847 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
1 1 1 3 -6.1665309808 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 7 5.4194473988 0.0000000000
1 1 2 7 -5.4194479314 0.0000000000
1 1 3 7 0.0000000000 0.0000000000
1 1 1 8 -1.9151350130 0.0000000000
1 1 2 8 -3.3173739227 0.0000000000
1 1 3 8 -3.1288123895 0.0000000000
2 1 1 1 5.9727473985 0.0000000000
2 1 2 1 0.0000000000 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
2 1 1 3 3.0832794941 0.0000000000
2 1 2 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 7 -5.4194473988 0.0000000000
2 1 2 7 5.4194479314 0.0000000000
2 1 3 7 -0.0000000000 0.0000000000
2 1 1 8 -1.9151350130 0.0000000000
2 1 2 8 3.3173739227 0.0000000000
2 1 3 8 -3.1288124755 0.0000000000
3 1 1 1 0.0000000022 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 -54.0843550432 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 0.0000000000 0.0000000000
3 1 1 3 0.0000000003 0.0000000000
3 1 2 3 0.0000000000 0.0000000000
3 1 3 3 94.9149297988 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 7 -7.2140672120 0.0000000000
3 1 2 7 -7.2140676124 0.0000000000
3 1 3 7 13.6640399400 0.0000000000
3 1 1 8 -0.0000000000 0.0000000000
3 1 2 8 -0.0000090091 0.0000000000
3 1 3 8 0.0000004364 0.0000000000
1 2 1 1 1.0838413635 0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 -0.0000000000 0.0000000000
1 2 1 2 0.0000000000 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 1 3 23.6308187558 0.0000000000
1 2 2 3 0.0000000000 0.0000000000
1 2 3 3 0.0000000000 0.0000000000
1 2 1 4 0.0000000000 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
1 2 1 7 -5.4194473988 0.0000000000
1 2 2 7 5.4194479314 0.0000000000
1 2 3 7 -0.0000000000 0.0000000000
1 2 1 8 -1.9151350130 0.0000000000
1 2 2 8 -3.3173739227 0.0000000000
1 2 3 8 3.1288123895 0.0000000000
2 2 1 1 -0.5419120942 0.0000000000
2 2 2 1 0.0000000000 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 0.0000000000 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
2 2 1 3 -11.8153762799 0.0000000000
2 2 2 3 0.0000000000 0.0000000000
2 2 3 3 -0.0000000000 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 2 4 0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
2 2 1 7 5.4194473988 0.0000000000
2 2 2 7 -5.4194479314 0.0000000000
2 2 3 7 0.0000000000 0.0000000000
2 2 1 8 -1.9151350130 0.0000000000
2 2 2 8 3.3173739227 0.0000000000
2 2 3 8 3.1288124755 0.0000000000
3 2 1 1 -0.0000000027 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 22.2574734986 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 0.0000000000 0.0000000000
3 2 1 3 0.0000000023 0.0000000000
3 2 2 3 0.0000000000 0.0000000000
3 2 3 3 -50.2766967493 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 3 4 0.0000000000 0.0000000000
3 2 1 7 -7.2140672120 0.0000000000
3 2 2 7 -7.2140676124 0.0000000000
3 2 3 7 13.6640399400 0.0000000000
3 2 1 8 -0.0000000000 0.0000000000
3 2 2 8 0.0000090091 0.0000000000
3 2 3 8 0.0000004364 0.0000000000
1 3 1 1 -3.8093984903 0.0000000000
1 3 2 1 0.0000000000 0.0000000000
1 3 3 1 0.0000000000 0.0000000000
1 3 1 2 0.0000000000 0.0000000000
1 3 2 2 0.0000000000 0.0000000000
1 3 3 2 0.0000000000 0.0000000000
1 3 1 3 -91.7438245506 0.0000000000
1 3 2 3 0.0000000000 0.0000000000
1 3 3 3 0.0000000000 0.0000000000
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 7 3.2075845426 0.0000000000
1 3 2 7 -3.2075848752 0.0000000000
1 3 3 7 -0.0000000000 0.0000000000
1 3 1 8 1.1829907558 0.0000000000
1 3 2 8 2.0489142759 0.0000000000
1 3 3 8 -1.8518499897 0.0000000000
2 3 1 1 1.9046868179 0.0000000000
2 3 2 1 0.0000000000 0.0000000000
2 3 3 1 -0.0000000000 0.0000000000
2 3 1 2 0.0000000000 0.0000000000
2 3 2 2 0.0000000000 0.0000000000
2 3 3 2 0.0000000000 0.0000000000
2 3 1 3 45.8718487408 0.0000000000
2 3 2 3 0.0000000000 0.0000000000
2 3 3 3 -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 7 -3.2075845426 0.0000000000
2 3 2 7 3.2075848752 0.0000000000
2 3 3 7 -0.0000000000 0.0000000000
2 3 1 8 1.1829907558 0.0000000000
2 3 2 8 -2.0489142759 0.0000000000
2 3 3 8 -1.8518493187 0.0000000000
3 3 1 1 -0.0000000010 0.0000000000
3 3 2 1 0.0000000000 0.0000000000
3 3 3 1 61.3273402375 0.0000000000
3 3 1 2 0.0000000000 0.0000000000
3 3 2 2 0.0000000000 0.0000000000
3 3 3 2 0.0000000000 0.0000000000
3 3 1 3 0.0000000035 0.0000000000
3 3 2 3 0.0000000000 0.0000000000
3 3 3 3 -326.4078625169 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 7 4.5080721070 0.0000000000
3 3 2 7 4.5080729251 0.0000000000
3 3 3 7 -8.5465676908 0.0000000000
3 3 1 8 0.0000000000 0.0000000000
3 3 2 8 0.0000171622 0.0000000000
3 3 3 8 -0.0000006215 0.0000000000
1 4 1 1 10.7759033626 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 -0.0000000000 0.0000000000
1 4 1 2 0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 1 3 1.8966273437 0.0000000000
1 4 2 3 0.0000000000 0.0000000000
1 4 3 3 0.0000000000 0.0000000000
1 4 1 4 0.0000000000 0.0000000000
1 4 2 4 0.0000000000 0.0000000000
1 4 3 4 0.0000000000 0.0000000000
1 4 1 7 -3.2075845426 0.0000000000
1 4 2 7 3.2075848752 0.0000000000
1 4 3 7 -0.0000000000 0.0000000000
1 4 1 8 1.1829907558 0.0000000000
1 4 2 8 2.0489142759 0.0000000000
1 4 3 8 1.8518499897 0.0000000000
2 4 1 1 -5.3878781220 0.0000000000
2 4 2 1 0.0000000000 0.0000000000
2 4 3 1 -0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 2 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 1 3 -0.9483098527 0.0000000000
2 4 2 3 0.0000000000 0.0000000000
2 4 3 3 -0.0000000000 0.0000000000
2 4 1 4 0.0000000000 0.0000000000
2 4 2 4 0.0000000000 0.0000000000
2 4 3 4 0.0000000000 0.0000000000
2 4 1 7 3.2075845426 0.0000000000
2 4 2 7 -3.2075848752 0.0000000000
2 4 3 7 0.0000000000 0.0000000000
2 4 1 8 1.1829907558 0.0000000000
2 4 2 8 -2.0489142759 0.0000000000
2 4 3 8 1.8518493187 0.0000000000
3 4 1 1 0.0000000037 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
3 4 3 1 -40.3575970813 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 3 2 0.0000000000 0.0000000000
3 4 1 3 -0.0000000033 0.0000000000
3 4 2 3 0.0000000000 0.0000000000
3 4 3 3 86.2548800413 0.0000000000
3 4 1 4 0.0000000000 0.0000000000
3 4 2 4 0.0000000000 0.0000000000
3 4 3 4 0.0000000000 0.0000000000
3 4 1 7 4.5080721070 0.0000000000
3 4 2 7 4.5080729251 0.0000000000
3 4 3 7 -8.5465676908 0.0000000000
3 4 1 8 0.0000000000 0.0000000000
3 4 2 8 -0.0000171622 0.0000000000
3 4 3 8 -0.0000006215 0.0000000000
1 7 1 1 0.0000000000 0.0000000000
1 7 2 1 0.0000000000 0.0000000000
1 7 3 1 0.0000000000 0.0000000000
1 7 1 2 0.0000000000 0.0000000000
1 7 2 2 0.0000000000 0.0000000000
1 7 3 2 0.0000000000 0.0000000000
1 7 1 3 0.0000000000 0.0000000000
1 7 2 3 0.0000000000 0.0000000000
1 7 3 3 0.0000000000 0.0000000000
1 7 1 4 0.0000000000 0.0000000000
1 7 2 4 0.0000000000 0.0000000000
1 7 3 4 0.0000000000 0.0000000000
1 7 1 7 -6.8620123149 0.0000000000
1 7 2 7 0.7954916806 0.0000000000
1 7 3 7 2.2442579290 0.0000000000
1 7 1 8 -0.0000000000 0.0000000000
1 7 2 8 -0.0000000000 0.0000000000
1 7 3 8 -0.0000013151 0.0000000000
2 7 1 1 0.0000000000 0.0000000000
2 7 2 1 0.0000000000 0.0000000000
2 7 3 1 0.0000000000 0.0000000000
2 7 1 2 0.0000000000 0.0000000000
2 7 2 2 0.0000000000 0.0000000000
2 7 3 2 0.0000000000 0.0000000000
2 7 1 3 0.0000000000 0.0000000000
2 7 2 3 0.0000000000 0.0000000000
2 7 3 3 0.0000000000 0.0000000000
2 7 1 4 0.0000000000 0.0000000000
2 7 2 4 0.0000000000 0.0000000000
2 7 3 4 0.0000000000 0.0000000000
2 7 1 7 0.7954908032 0.0000000000
2 7 2 7 -6.8620120813 0.0000000000
2 7 3 7 2.2442579290 0.0000000000
2 7 1 8 0.0000000000 0.0000000000
2 7 2 8 0.0000000000 0.0000000000
2 7 3 8 -0.0000013562 0.0000000000
3 7 1 1 0.0000000000 0.0000000000
3 7 2 1 0.0000000000 0.0000000000
3 7 3 1 0.0000000000 0.0000000000
3 7 1 2 0.0000000000 0.0000000000
3 7 2 2 0.0000000000 0.0000000000
3 7 3 2 0.0000000000 0.0000000000
3 7 1 3 0.0000000000 0.0000000000
3 7 2 3 0.0000000000 0.0000000000
3 7 3 3 0.0000000000 0.0000000000
3 7 1 4 0.0000000000 0.0000000000
3 7 2 4 0.0000000000 0.0000000000
3 7 3 4 0.0000000000 0.0000000000
3 7 1 7 2.1465902652 0.0000000000
3 7 2 7 2.1465911610 0.0000000000
3 7 3 7 -8.0473012287 0.0000000000
3 7 1 8 -0.0000000000 0.0000000000
3 7 2 8 -0.0000000000 0.0000000000
3 7 3 8 -0.0000012443 0.0000000000
1 8 1 1 0.0000000000 0.0000000000
1 8 2 1 0.0000000000 0.0000000000
1 8 3 1 0.0000000000 0.0000000000
1 8 1 2 0.0000000000 0.0000000000
1 8 2 2 0.0000000000 0.0000000000
1 8 3 2 0.0000000000 0.0000000000
1 8 1 3 0.0000000000 0.0000000000
1 8 2 3 0.0000000000 0.0000000000
1 8 3 3 0.0000000000 0.0000000000
1 8 1 4 0.0000000000 0.0000000000
1 8 2 4 0.0000000000 0.0000000000
1 8 3 4 0.0000000000 0.0000000000
1 8 1 7 0.0000000000 0.0000000000
1 8 2 7 -0.0000000000 0.0000000000
1 8 3 7 -0.0000000000 0.0000000000
1 8 1 8 -2.0941415567 0.0000000000
1 8 2 8 -0.0000000000 0.0000000000
1 8 3 8 0.0000000000 0.0000000000
2 8 1 1 0.0000000000 0.0000000000
2 8 2 1 0.0000000000 0.0000000000
2 8 3 1 0.0000000000 0.0000000000
2 8 1 2 0.0000000000 0.0000000000
2 8 2 2 0.0000000000 0.0000000000
2 8 3 2 0.0000000000 0.0000000000
2 8 1 3 0.0000000000 0.0000000000
2 8 2 3 0.0000000000 0.0000000000
2 8 3 3 0.0000000000 0.0000000000
2 8 1 4 0.0000000000 0.0000000000
2 8 2 4 0.0000000000 0.0000000000
2 8 3 4 0.0000000000 0.0000000000
2 8 1 7 -0.0000000000 0.0000000000
2 8 2 7 0.0000000000 0.0000000000
2 8 3 7 0.0000000000 0.0000000000
2 8 1 8 -0.0000000000 0.0000000000
2 8 2 8 -2.0941435479 0.0000000000
2 8 3 8 -0.0000000000 0.0000000000
3 8 1 1 0.0000000000 0.0000000000
3 8 2 1 0.0000000000 0.0000000000
3 8 3 1 0.0000000000 0.0000000000
3 8 1 2 0.0000000000 0.0000000000
3 8 2 2 0.0000000000 0.0000000000
3 8 3 2 0.0000000000 0.0000000000
3 8 1 3 0.0000000000 0.0000000000
3 8 2 3 0.0000000000 0.0000000000
3 8 3 3 0.0000000000 0.0000000000
3 8 1 4 0.0000000000 0.0000000000
3 8 2 4 0.0000000000 0.0000000000
3 8 3 4 0.0000000000 0.0000000000
3 8 1 7 0.0000000000 0.0000000000
3 8 2 7 0.0000000000 0.0000000000
3 8 3 7 -0.0000000000 0.0000000000
3 8 1 8 0.0000000000 0.0000000000
3 8 2 8 -0.0000000000 0.0000000000
3 8 3 8 -3.8288268587 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 -3.0438666906 -0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
1 1 1 3 0.9621246241 -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 7 -2.6363750139 0.0000000000
1 1 2 7 2.6363752990 0.0000000000
1 1 3 7 0.0000000000 0.0000000000
1 1 1 8 0.9522768726 0.0000000000
1 1 2 8 1.6496859113 0.0000000000
1 1 3 8 1.5220188552 0.0000000000
2 1 1 1 1.5219741272 0.0000000000
2 1 2 1 0.0000000000 0.0000000000
2 1 3 1 -0.0000000000 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
2 1 1 3 -0.4810751167 0.0000000000
2 1 2 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 7 2.6363750139 0.0000000000
2 1 2 7 -2.6363752990 0.0000000000
2 1 3 7 0.0000000000 0.0000000000
2 1 1 8 0.9522768726 0.0000000000
2 1 2 8 -1.6496859113 0.0000000000
2 1 3 8 1.5220190225 0.0000000000
3 1 1 1 0.0000000015 -0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 -6.4711609418 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 0.0000000000 0.0000000000
3 1 1 3 -0.0000000067 0.0000000000
3 1 2 3 0.0000000000 0.0000000000
3 1 3 3 -22.5174461846 -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 7 3.6167261274 0.0000000000
3 1 2 7 3.6167262283 0.0000000000
3 1 3 7 -6.3275329546 0.0000000000
3 1 1 8 0.0000000001 0.0000000000
3 1 2 8 0.0000013373 0.0000000000
3 1 3 8 -0.0000004148 0.0000000000
1 2 1 1 -0.5127855351 -0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 0.0000000000 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 1 3 -10.8386636081 0.0000000000
1 2 2 3 0.0000000000 0.0000000000
1 2 3 3 0.0000000000 0.0000000000
1 2 1 4 0.0000000000 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
1 2 1 7 2.6363750139 0.0000000000
1 2 2 7 -2.6363752990 0.0000000000
1 2 3 7 0.0000000000 0.0000000000
1 2 1 8 0.9522768726 0.0000000000
1 2 2 8 1.6496859113 0.0000000000
1 2 3 8 -1.5220188552 0.0000000000
2 2 1 1 0.2563828811 0.0000000000
2 2 2 1 0.0000000000 0.0000000000
2 2 3 1 -0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 0.0000000000 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
2 2 1 3 5.4193122725 0.0000000000
2 2 2 3 0.0000000000 0.0000000000
2 2 3 3 -0.0000000000 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 2 4 0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
2 2 1 7 -2.6363750139 0.0000000000
2 2 2 7 2.6363752990 0.0000000000
2 2 3 7 0.0000000000 0.0000000000
2 2 1 8 0.9522768726 0.0000000000
2 2 2 8 -1.6496859113 0.0000000000
2 2 3 8 -1.5220190225 0.0000000000
3 2 1 1 -0.0000000004 -0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 1.3694004718 -0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 0.0000000000 0.0000000000
3 2 1 3 0.0000000011 0.0000000000
3 2 2 3 0.0000000000 0.0000000000
3 2 3 3 1.7786017459 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 3 4 0.0000000000 0.0000000000
3 2 1 7 3.6167261274 0.0000000000
3 2 2 7 3.6167262283 0.0000000000
3 2 3 7 -6.3275329546 0.0000000000
3 2 1 8 0.0000000001 0.0000000000
3 2 2 8 -0.0000013374 0.0000000000
3 2 3 8 -0.0000004148 0.0000000000
1 3 1 1 -0.7719440838 -0.0000000000
1 3 2 1 0.0000000000 0.0000000000
1 3 3 1 0.0000000000 0.0000000000
1 3 1 2 0.0000000000 0.0000000000
1 3 2 2 0.0000000000 0.0000000000
1 3 3 2 0.0000000000 0.0000000000
1 3 1 3 -18.7110370406 -0.0000000000
1 3 2 3 0.0000000000 0.0000000000
1 3 3 3 0.0000000000 0.0000000000
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 7 0.5331543668 0.0000000000
1 3 2 7 -0.5331544111 0.0000000000
1 3 3 7 0.0000000000 0.0000000000
1 3 1 8 0.1240364410 0.0000000000
1 3 2 8 0.2149803440 0.0000000000
1 3 3 8 -0.3078236116 0.0000000000
2 3 1 1 0.3859713685 0.0000000000
2 3 2 1 0.0000000000 0.0000000000
2 3 3 1 -0.0000000000 0.0000000000
2 3 1 2 0.0000000000 0.0000000000
2 3 2 2 0.0000000000 0.0000000000
2 3 3 2 0.0000000000 0.0000000000
2 3 1 3 9.3556153144 0.0000000000
2 3 2 3 0.0000000000 0.0000000000
2 3 3 3 -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 7 -0.5331543668 0.0000000000
2 3 2 7 0.5331544111 0.0000000000
2 3 3 7 -0.0000000000 0.0000000000
2 3 1 8 0.1240364410 0.0000000000
2 3 2 8 -0.2149803440 0.0000000000
2 3 3 8 -0.3078237055 0.0000000000
3 3 1 1 0.0000000000 -0.0000000000
3 3 2 1 0.0000000000 0.0000000000
3 3 3 1 1.8274001171 0.0000000000
3 3 1 2 0.0000000000 0.0000000000
3 3 2 2 0.0000000000 0.0000000000
3 3 3 2 0.0000000000 0.0000000000
3 3 1 3 0.0000000006 0.0000000000
3 3 2 3 0.0000000000 0.0000000000
3 3 3 3 -33.1463965268 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 7 0.2365644778 0.0000000000
3 3 2 7 0.2365642971 0.0000000000
3 3 3 7 -1.0185257846 0.0000000000
3 3 1 8 0.0000000000 0.0000000000
3 3 2 8 -0.0000001402 0.0000000000
3 3 3 8 0.0000002405 0.0000000000
1 4 1 1 -0.2120641810 -0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 1 2 0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 1 3 -0.1877791093 0.0000000000
1 4 2 3 0.0000000000 0.0000000000
1 4 3 3 0.0000000000 0.0000000000
1 4 1 4 0.0000000000 0.0000000000
1 4 2 4 0.0000000000 0.0000000000
1 4 3 4 0.0000000000 0.0000000000
1 4 1 7 -0.5331543668 0.0000000000
1 4 2 7 0.5331544111 0.0000000000
1 4 3 7 0.0000000000 0.0000000000
1 4 1 8 0.1240364410 0.0000000000
1 4 2 8 0.2149803440 0.0000000000
1 4 3 8 0.3078236116 0.0000000000
2 4 1 1 0.1059320217 0.0000000000
2 4 2 1 0.0000000000 0.0000000000
2 4 3 1 -0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 2 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 1 3 0.0938895713 -0.0000000000
2 4 2 3 0.0000000000 0.0000000000
2 4 3 3 -0.0000000000 0.0000000000
2 4 1 4 0.0000000000 0.0000000000
2 4 2 4 0.0000000000 0.0000000000
2 4 3 4 0.0000000000 0.0000000000
2 4 1 7 0.5331543668 0.0000000000
2 4 2 7 -0.5331544111 0.0000000000
2 4 3 7 -0.0000000000 0.0000000000
2 4 1 8 0.1240364410 0.0000000000
2 4 2 8 -0.2149803440 0.0000000000
2 4 3 8 0.3078237055 0.0000000000
3 4 1 1 -0.0000000003 -0.0000000000
3 4 2 1 0.0000000000 0.0000000000
3 4 3 1 -3.0367802896 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 3 2 0.0000000000 0.0000000000
3 4 1 3 -0.0000000004 -0.0000000000
3 4 2 3 0.0000000000 0.0000000000
3 4 3 3 -5.3828163018 -0.0000000000
3 4 1 4 0.0000000000 0.0000000000
3 4 2 4 0.0000000000 0.0000000000
3 4 3 4 0.0000000000 0.0000000000
3 4 1 7 0.2365644778 0.0000000000
3 4 2 7 0.2365642971 0.0000000000
3 4 3 7 -1.0185257846 0.0000000000
3 4 1 8 0.0000000000 0.0000000000
3 4 2 8 0.0000001402 0.0000000000
3 4 3 8 0.0000002405 0.0000000000
1 7 1 1 0.0000000000 0.0000000000
1 7 2 1 0.0000000000 0.0000000000
1 7 3 1 0.0000000000 0.0000000000
1 7 1 2 0.0000000000 0.0000000000
1 7 2 2 0.0000000000 0.0000000000
1 7 3 2 0.0000000000 0.0000000000
1 7 1 3 0.0000000000 0.0000000000
1 7 2 3 0.0000000000 0.0000000000
1 7 3 3 0.0000000000 0.0000000000
1 7 1 4 0.0000000000 0.0000000000
1 7 2 4 0.0000000000 0.0000000000
1 7 3 4 0.0000000000 0.0000000000
1 7 1 7 -8.9509353819 0.0000000000
1 7 2 7 -0.2381030185 0.0000000000
1 7 3 7 -0.2589951020 0.0000000000
1 7 1 8 0.0000000000 0.0000000000
1 7 2 8 -0.0000000000 0.0000000000
1 7 3 8 0.0000004059 0.0000000000
2 7 1 1 0.0000000000 0.0000000000
2 7 2 1 0.0000000000 0.0000000000
2 7 3 1 0.0000000000 0.0000000000
2 7 1 2 0.0000000000 0.0000000000
2 7 2 2 0.0000000000 0.0000000000
2 7 3 2 0.0000000000 0.0000000000
2 7 1 3 0.0000000000 0.0000000000
2 7 2 3 0.0000000000 0.0000000000
2 7 3 3 0.0000000000 0.0000000000
2 7 1 4 0.0000000000 0.0000000000
2 7 2 4 0.0000000000 0.0000000000
2 7 3 4 0.0000000000 0.0000000000
2 7 1 7 -0.2381027927 0.0000000000
2 7 2 7 -8.9509358468 0.0000000000
2 7 3 7 -0.2589951020 0.0000000000
2 7 1 8 -0.0000000000 0.0000000000
2 7 2 8 0.0000000000 0.0000000000
2 7 3 8 0.0000004238 0.0000000000
3 7 1 1 0.0000000000 0.0000000000
3 7 2 1 0.0000000000 0.0000000000
3 7 3 1 0.0000000000 0.0000000000
3 7 1 2 0.0000000000 0.0000000000
3 7 2 2 0.0000000000 0.0000000000
3 7 3 2 0.0000000000 0.0000000000
3 7 1 3 0.0000000000 0.0000000000
3 7 2 3 0.0000000000 0.0000000000
3 7 3 3 0.0000000000 0.0000000000
3 7 1 4 0.0000000000 0.0000000000
3 7 2 4 0.0000000000 0.0000000000
3 7 3 4 0.0000000000 0.0000000000
3 7 1 7 -0.1779944489 0.0000000000
3 7 2 7 -0.1779946294 0.0000000000
3 7 3 7 -8.6104594664 0.0000000000
3 7 1 8 -0.0000000000 0.0000000000
3 7 2 8 0.0000000000 0.0000000000
3 7 3 8 0.0000002387 0.0000000000
1 8 1 1 0.0000000000 0.0000000000
1 8 2 1 0.0000000000 0.0000000000
1 8 3 1 0.0000000000 0.0000000000
1 8 1 2 0.0000000000 0.0000000000
1 8 2 2 0.0000000000 0.0000000000
1 8 3 2 0.0000000000 0.0000000000
1 8 1 3 0.0000000000 0.0000000000
1 8 2 3 0.0000000000 0.0000000000
1 8 3 3 0.0000000000 0.0000000000
1 8 1 4 0.0000000000 0.0000000000
1 8 2 4 0.0000000000 0.0000000000
1 8 3 4 0.0000000000 0.0000000000
1 8 1 7 0.0000000000 0.0000000000
1 8 2 7 0.0000000000 0.0000000000
1 8 3 7 0.0000000000 0.0000000000
1 8 1 8 -4.7105900364 0.0000000000
1 8 2 8 -0.0000000000 0.0000000000
1 8 3 8 0.0000000000 0.0000000000
2 8 1 1 0.0000000000 0.0000000000
2 8 2 1 0.0000000000 0.0000000000
2 8 3 1 0.0000000000 0.0000000000
2 8 1 2 0.0000000000 0.0000000000
2 8 2 2 0.0000000000 0.0000000000
2 8 3 2 0.0000000000 0.0000000000
2 8 1 3 0.0000000000 0.0000000000
2 8 2 3 0.0000000000 0.0000000000
2 8 3 3 0.0000000000 0.0000000000
2 8 1 4 0.0000000000 0.0000000000
2 8 2 4 0.0000000000 0.0000000000
2 8 3 4 0.0000000000 0.0000000000
2 8 1 7 0.0000000000 0.0000000000
2 8 2 7 0.0000000000 0.0000000000
2 8 3 7 -0.0000000000 0.0000000000
2 8 1 8 -0.0000000000 0.0000000000
2 8 2 8 -4.7105953279 0.0000000000
2 8 3 8 0.0000000000 0.0000000000
3 8 1 1 0.0000000000 0.0000000000
3 8 2 1 0.0000000000 0.0000000000
3 8 3 1 0.0000000000 0.0000000000
3 8 1 2 0.0000000000 0.0000000000
3 8 2 2 0.0000000000 0.0000000000
3 8 3 2 0.0000000000 0.0000000000
3 8 1 3 0.0000000000 0.0000000000
3 8 2 3 0.0000000000 0.0000000000
3 8 3 3 0.0000000000 0.0000000000
3 8 1 4 0.0000000000 0.0000000000
3 8 2 4 0.0000000000 0.0000000000
3 8 3 4 0.0000000000 0.0000000000
3 8 1 7 0.0000000000 0.0000000000
3 8 2 7 -0.0000000000 0.0000000000
3 8 3 7 -0.0000000000 0.0000000000
3 8 1 8 0.0000000000 0.0000000000
3 8 2 8 0.0000000000 0.0000000000
3 8 3 8 -4.3562812282 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 -0.4418556453 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
1 1 1 3 -0.2032694308 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 7 0.3130963307 0.0000000000
1 1 2 7 -0.3130963146 0.0000000000
1 1 3 7 0.0000000000 0.0000000000
1 1 1 8 -0.1141790142 0.0000000000
1 1 2 8 -0.1978150953 0.0000000000
1 1 3 8 -0.1807851057 0.0000000000
2 1 1 1 0.2209928338 -0.0000000000
2 1 2 1 0.0000000000 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
2 1 1 3 0.1016334405 -0.0000000000
2 1 2 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 7 -0.3130963307 0.0000000000
2 1 2 7 0.3130963146 0.0000000000
2 1 3 7 -0.0000000000 0.0000000000
2 1 1 8 -0.1141790142 0.0000000000
2 1 2 8 0.1978150953 0.0000000000
2 1 3 8 -0.1807851012 0.0000000000
3 1 1 1 0.0000000001 -0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 -2.1196152611 -0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 0.0000000000 0.0000000000
3 1 1 3 -0.0000000000 -0.0000000000
3 1 2 3 0.0000000000 0.0000000000
3 1 3 3 3.2664283814 -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 7 -0.4021278939 0.0000000000
3 1 2 7 -0.4021278785 0.0000000000
3 1 3 7 0.6785385896 0.0000000000
3 1 1 8 0.0000000000 0.0000000000
3 1 2 8 -0.0000000043 0.0000000000
3 1 3 8 -0.0000000126 0.0000000000
1 2 1 1 0.0185425555 -0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 0.0000000000 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 1 3 0.8560545829 -0.0000000000
1 2 2 3 0.0000000000 0.0000000000
1 2 3 3 0.0000000000 0.0000000000
1 2 1 4 0.0000000000 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
1 2 1 7 -0.3130963307 0.0000000000
1 2 2 7 0.3130963146 0.0000000000
1 2 3 7 0.0000000000 0.0000000000
1 2 1 8 -0.1141790142 0.0000000000
1 2 2 8 -0.1978150953 0.0000000000
1 2 3 8 0.1807851057 0.0000000000
2 2 1 1 -0.0092690130 0.0000000000
2 2 2 1 0.0000000000 0.0000000000
2 2 3 1 -0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 0.0000000000 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
2 2 1 3 -0.4280895035 -0.0000000000
2 2 2 3 0.0000000000 0.0000000000
2 2 3 3 0.0000000000 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 2 4 0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
2 2 1 7 0.3130963307 0.0000000000
2 2 2 7 -0.3130963146 0.0000000000
2 2 3 7 0.0000000000 0.0000000000
2 2 1 8 -0.1141790142 0.0000000000
2 2 2 8 0.1978150953 0.0000000000
2 2 3 8 0.1807851012 0.0000000000
3 2 1 1 -0.0000000001 -0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 1.0223644929 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 0.0000000000 0.0000000000
3 2 1 3 0.0000000000 0.0000000000
3 2 2 3 0.0000000000 0.0000000000
3 2 3 3 -1.5138491673 -0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 3 4 0.0000000000 0.0000000000
3 2 1 7 -0.4021278939 0.0000000000
3 2 2 7 -0.4021278785 0.0000000000
3 2 3 7 0.6785385896 0.0000000000
3 2 1 8 0.0000000000 0.0000000000
3 2 2 8 0.0000000043 0.0000000000
3 2 3 8 -0.0000000126 0.0000000000
1 3 1 1 -0.8263365518 0.0000000000
1 3 2 1 0.0000000000 0.0000000000
1 3 3 1 0.0000000000 0.0000000000
1 3 1 2 0.0000000000 0.0000000000
1 3 2 2 0.0000000000 0.0000000000
1 3 3 2 0.0000000000 0.0000000000
1 3 1 3 -13.7442443991 -0.0000000000
1 3 2 3 0.0000000000 0.0000000000
1 3 3 3 0.0000000000 0.0000000000
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 7 1.4720454826 0.0000000000
1 3 2 7 -1.4720455406 0.0000000000
1 3 3 7 0.0000000000 0.0000000000
1 3 1 8 0.5031034852 0.0000000000
1 3 2 8 0.8713634835 0.0000000000
1 3 3 8 -0.8499348527 0.0000000000
2 3 1 1 0.4131708924 0.0000000000
2 3 2 1 0.0000000000 0.0000000000
2 3 3 1 0.0000000000 0.0000000000
2 3 1 2 0.0000000000 0.0000000000
2 3 2 2 0.0000000000 0.0000000000
2 3 3 2 0.0000000000 0.0000000000
2 3 1 3 6.8721276437 -0.0000000000
2 3 2 3 0.0000000000 0.0000000000
2 3 3 3 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 7 -1.4720454826 0.0000000000
2 3 2 7 1.4720455406 0.0000000000
2 3 3 7 0.0000000000 0.0000000000
2 3 1 8 0.5031034852 0.0000000000
2 3 2 8 -0.8713634835 0.0000000000
2 3 3 8 -0.8499349801 0.0000000000
3 3 1 1 -0.0000000003 -0.0000000000
3 3 2 1 0.0000000000 0.0000000000
3 3 3 1 12.5089660998 0.0000000000
3 3 1 2 0.0000000000 0.0000000000
3 3 2 2 0.0000000000 0.0000000000
3 3 3 2 0.0000000000 0.0000000000
3 3 1 3 -0.0000000001 0.0000000000
3 3 2 3 0.0000000000 0.0000000000
3 3 3 3 -45.9662208932 -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 7 1.7091747806 0.0000000000
3 3 2 7 1.7091747422 0.0000000000
3 3 3 7 -3.1645984963 0.0000000000
3 3 1 8 0.0000000000 0.0000000000
3 3 2 8 -0.0000007100 0.0000000000
3 3 3 8 0.0000001389 0.0000000000
1 4 1 1 3.0843696103 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 1 2 0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 1 3 0.2553901449 0.0000000000
1 4 2 3 0.0000000000 0.0000000000
1 4 3 3 0.0000000000 0.0000000000
1 4 1 4 0.0000000000 0.0000000000
1 4 2 4 0.0000000000 0.0000000000
1 4 3 4 0.0000000000 0.0000000000
1 4 1 7 -1.4720454826 0.0000000000
1 4 2 7 1.4720455406 0.0000000000
1 4 3 7 0.0000000000 0.0000000000
1 4 1 8 0.5031034852 0.0000000000
1 4 2 8 0.8713634835 0.0000000000
1 4 3 8 0.8499348527 0.0000000000
2 4 1 1 -1.5421992601 -0.0000000000
2 4 2 1 0.0000000000 0.0000000000
2 4 3 1 -0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 2 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 1 3 -0.1276888840 -0.0000000000
2 4 2 3 0.0000000000 0.0000000000
2 4 3 3 0.0000000000 0.0000000000
2 4 1 4 0.0000000000 0.0000000000
2 4 2 4 0.0000000000 0.0000000000
2 4 3 4 0.0000000000 0.0000000000
2 4 1 7 1.4720454826 0.0000000000
2 4 2 7 -1.4720455406 0.0000000000
2 4 3 7 -0.0000000000 0.0000000000
2 4 1 8 0.5031034852 0.0000000000
2 4 2 8 -0.8713634835 0.0000000000
2 4 3 8 0.8499349801 0.0000000000
3 4 1 1 -0.0000000001 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
3 4 3 1 -6.6173647622 -0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 3 2 0.0000000000 0.0000000000
3 4 1 3 -0.0000000001 -0.0000000000
3 4 2 3 0.0000000000 0.0000000000
3 4 3 3 11.7308772537 -0.0000000000
3 4 1 4 0.0000000000 0.0000000000
3 4 2 4 0.0000000000 0.0000000000
3 4 3 4 0.0000000000 0.0000000000
3 4 1 7 1.7091747806 0.0000000000
3 4 2 7 1.7091747422 0.0000000000
3 4 3 7 -3.1645984963 0.0000000000
3 4 1 8 0.0000000000 0.0000000000
3 4 2 8 0.0000007100 0.0000000000
3 4 3 8 0.0000001389 0.0000000000
1 7 1 1 0.0000000000 0.0000000000
1 7 2 1 0.0000000000 0.0000000000
1 7 3 1 0.0000000000 0.0000000000
1 7 1 2 0.0000000000 0.0000000000
1 7 2 2 0.0000000000 0.0000000000
1 7 3 2 0.0000000000 0.0000000000
1 7 1 3 0.0000000000 0.0000000000
1 7 2 3 0.0000000000 0.0000000000
1 7 3 3 0.0000000000 0.0000000000
1 7 1 4 0.0000000000 0.0000000000
1 7 2 4 0.0000000000 0.0000000000
1 7 3 4 0.0000000000 0.0000000000
1 7 1 7 0.3825137172 0.0000000000
1 7 2 7 0.7953873369 0.0000000000
1 7 3 7 0.8165954920 0.0000000000
1 7 1 8 0.0000000000 0.0000000000
1 7 2 8 0.0000000000 0.0000000000
1 7 3 8 -0.0000000854 0.0000000000
2 7 1 1 0.0000000000 0.0000000000
2 7 2 1 0.0000000000 0.0000000000
2 7 3 1 0.0000000000 0.0000000000
2 7 1 2 0.0000000000 0.0000000000
2 7 2 2 0.0000000000 0.0000000000
2 7 3 2 0.0000000000 0.0000000000
2 7 1 3 0.0000000000 0.0000000000
2 7 2 3 0.0000000000 0.0000000000
2 7 3 3 0.0000000000 0.0000000000
2 7 1 4 0.0000000000 0.0000000000
2 7 2 4 0.0000000000 0.0000000000
2 7 3 4 0.0000000000 0.0000000000
2 7 1 7 0.7953873069 0.0000000000
2 7 2 7 0.3825137963 0.0000000000
2 7 3 7 0.8165954920 0.0000000000
2 7 1 8 0.0000000000 0.0000000000
2 7 2 8 0.0000000000 0.0000000000
2 7 3 8 -0.0000000879 0.0000000000
3 7 1 1 0.0000000000 0.0000000000
3 7 2 1 0.0000000000 0.0000000000
3 7 3 1 0.0000000000 0.0000000000
3 7 1 2 0.0000000000 0.0000000000
3 7 2 2 0.0000000000 0.0000000000
3 7 3 2 0.0000000000 0.0000000000
3 7 1 3 0.0000000000 0.0000000000
3 7 2 3 0.0000000000 0.0000000000
3 7 3 3 0.0000000000 0.0000000000
3 7 1 4 0.0000000000 0.0000000000
3 7 2 4 0.0000000000 0.0000000000
3 7 3 4 0.0000000000 0.0000000000
3 7 1 7 0.8332530051 0.0000000000
3 7 2 7 0.8332530330 0.0000000000
3 7 3 7 0.2284272053 0.0000000000
3 7 1 8 0.0000000000 0.0000000000
3 7 2 8 0.0000000000 0.0000000000
3 7 3 8 -0.0000000818 0.0000000000
1 8 1 1 0.0000000000 0.0000000000
1 8 2 1 0.0000000000 0.0000000000
1 8 3 1 0.0000000000 0.0000000000
1 8 1 2 0.0000000000 0.0000000000
1 8 2 2 0.0000000000 0.0000000000
1 8 3 2 0.0000000000 0.0000000000
1 8 1 3 0.0000000000 0.0000000000
1 8 2 3 0.0000000000 0.0000000000
1 8 3 3 0.0000000000 0.0000000000
1 8 1 4 0.0000000000 0.0000000000
1 8 2 4 0.0000000000 0.0000000000
1 8 3 4 0.0000000000 0.0000000000
1 8 1 7 0.0000000000 0.0000000000
1 8 2 7 0.0000000000 0.0000000000
1 8 3 7 -0.0000000000 0.0000000000
1 8 1 8 -0.1329994735 0.0000000000
1 8 2 8 -0.0000000000 0.0000000000
1 8 3 8 0.0000000000 0.0000000000
2 8 1 1 0.0000000000 0.0000000000
2 8 2 1 0.0000000000 0.0000000000
2 8 3 1 0.0000000000 0.0000000000
2 8 1 2 0.0000000000 0.0000000000
2 8 2 2 0.0000000000 0.0000000000
2 8 3 2 0.0000000000 0.0000000000
2 8 1 3 0.0000000000 0.0000000000
2 8 2 3 0.0000000000 0.0000000000
2 8 3 3 0.0000000000 0.0000000000
2 8 1 4 0.0000000000 0.0000000000
2 8 2 4 0.0000000000 0.0000000000
2 8 3 4 0.0000000000 0.0000000000
2 8 1 7 0.0000000000 0.0000000000
2 8 2 7 0.0000000000 0.0000000000
2 8 3 7 -0.0000000000 0.0000000000
2 8 1 8 -0.0000000000 0.0000000000
2 8 2 8 -0.1330024303 0.0000000000
2 8 3 8 0.0000000000 0.0000000000
3 8 1 1 0.0000000000 0.0000000000
3 8 2 1 0.0000000000 0.0000000000
3 8 3 1 0.0000000000 0.0000000000
3 8 1 2 0.0000000000 0.0000000000
3 8 2 2 0.0000000000 0.0000000000
3 8 3 2 0.0000000000 0.0000000000
3 8 1 3 0.0000000000 0.0000000000
3 8 2 3 0.0000000000 0.0000000000
3 8 3 3 0.0000000000 0.0000000000
3 8 1 4 0.0000000000 0.0000000000
3 8 2 4 0.0000000000 0.0000000000
3 8 3 4 0.0000000000 0.0000000000
3 8 1 7 0.0000000000 0.0000000000
3 8 2 7 0.0000000000 0.0000000000
3 8 3 7 0.0000000000 0.0000000000
3 8 1 8 0.0000000000 0.0000000000
3 8 2 8 0.0000000000 0.0000000000
3 8 3 8 -0.2065788368 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 5.9175540652 0.0000000000
1 1 2 1 -2.9587770326 0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 1 2 0.0599832862 -0.0000000000
1 1 2 2 -0.0299916431 0.0000000000
1 1 3 2 -0.0000000000 -0.0000000000
1 1 1 3 -0.2998934857 -0.0000000000
1 1 2 3 0.1499467429 0.0000000000
1 1 3 3 0.0000000000 -0.0000000000
1 1 1 4 -5.5387077559 0.0000000000
1 1 2 4 2.7693538779 -0.0000000000
1 1 3 4 0.0000000000 0.0000000000
1 1 2 6 0.0000000000 0.0000000000
1 1 3 6 0.0000000000 0.0000000000
1 1 1 7 -0.8378090584 0.0000000000
1 1 2 7 0.8378088268 0.0000000000
1 1 3 7 -0.0000000002 0.0000000000
1 1 1 8 0.3992062308 0.0000000000
1 1 2 8 0.6914254412 0.0000000000
1 1 3 8 0.4837044870 0.0000000000
2 1 1 1 -2.9587770326 0.0000000000
2 1 2 1 5.9175540652 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 -0.0299916431 0.0000000000
2 1 2 2 0.0599832862 -0.0000000000
2 1 3 2 0.0000000000 -0.0000000000
2 1 1 3 0.1499467429 0.0000000000
2 1 2 3 -0.2998934857 -0.0000000000
2 1 3 3 0.0000000000 -0.0000000000
2 1 1 4 2.7693538779 -0.0000000000
2 1 2 4 -5.5387077559 -0.0000000000
2 1 3 4 -0.0000000000 0.0000000000
2 1 1 6 0.0000000000 0.0000000000
2 1 3 6 0.0000000000 0.0000000000
2 1 1 7 0.8378090583 0.0000000000
2 1 2 7 -0.8378088268 0.0000000000
2 1 3 7 0.0000000001 0.0000000000
2 1 1 8 0.3992062308 0.0000000000
2 1 2 8 -0.6914254412 0.0000000000
2 1 3 8 0.4837045726 0.0000000000
3 1 1 1 -0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 16.2756374670 0.0000000000
3 1 1 2 -0.0000000000 -0.0000000000
3 1 2 2 0.0000000000 -0.0000000000
3 1 3 2 -2.7558509028 -0.0000000000
3 1 1 3 0.0000000000 -0.0000000000
3 1 2 3 0.0000000000 -0.0000000000
3 1 3 3 -8.1253354563 -0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 -0.0000000000 0.0000000000
3 1 3 4 -5.2606323780 0.0000000000
3 1 1 7 0.7929127555 0.0000000000
3 1 2 7 0.7929124713 0.0000000000
3 1 3 7 -2.0544955575 0.0000000000
3 1 1 8 0.0000000002 0.0000000000
3 1 2 8 -0.0000076759 0.0000000000
3 1 3 8 0.0000000090 0.0000000000
1 2 1 1 0.0599832862 0.0000000000
1 2 2 1 -0.0299916431 -0.0000000000
1 2 3 1 -0.0000000000 0.0000000000
1 2 1 2 5.9175540652 0.0000000000
1 2 2 2 -2.9587770326 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 1 3 -5.5387077559 0.0000000000
1 2 2 3 2.7693538779 0.0000000000
1 2 3 3 -0.0000000000 0.0000000000
1 2 1 4 -0.2998934857 -0.0000000000
1 2 2 4 0.1499467429 0.0000000000
1 2 3 4 -0.0000000000 -0.0000000000
1 2 2 6 0.0000000000 0.0000000000
1 2 3 6 0.0000000000 0.0000000000
1 2 1 7 0.8378090584 0.0000000000
1 2 2 7 -0.8378088268 0.0000000000
1 2 3 7 0.0000000002 0.0000000000
1 2 1 8 0.3992062307 0.0000000000
1 2 2 8 0.6914254412 0.0000000000
1 2 3 8 -0.4837044870 0.0000000000
2 2 1 1 -0.0299916431 -0.0000000000
2 2 2 1 0.0599832862 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 -2.9587770326 0.0000000000
2 2 2 2 5.9175540652 0.0000000000
2 2 3 2 -0.0000000000 0.0000000000
2 2 1 3 2.7693538779 0.0000000000
2 2 2 3 -5.5387077559 -0.0000000000
2 2 3 3 0.0000000000 0.0000000000
2 2 1 4 0.1499467429 0.0000000000
2 2 2 4 -0.2998934857 -0.0000000000
2 2 3 4 -0.0000000000 -0.0000000000
2 2 1 6 0.0000000000 0.0000000000
2 2 3 6 0.0000000000 0.0000000000
2 2 1 7 -0.8378090583 0.0000000000
2 2 2 7 0.8378088268 0.0000000000
2 2 3 7 -0.0000000001 0.0000000000
2 2 1 8 0.3992062308 0.0000000000
2 2 2 8 -0.6914254412 0.0000000000
2 2 3 8 -0.4837045726 0.0000000000
3 2 1 1 -0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 -2.7558509028 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 -0.0000000000 0.0000000000
3 2 3 2 16.2756374670 0.0000000000
3 2 1 3 -0.0000000000 0.0000000000
3 2 2 3 0.0000000000 0.0000000000
3 2 3 3 -5.2606323780 0.0000000000
3 2 1 4 -0.0000000000 -0.0000000000
3 2 2 4 -0.0000000000 -0.0000000000
3 2 3 4 -8.1253354563 0.0000000000
3 2 1 7 0.7929127555 0.0000000000
3 2 2 7 0.7929124713 0.0000000000
3 2 3 7 -2.0544955575 0.0000000000
3 2 1 8 0.0000000000 0.0000000000
3 2 2 8 0.0000076758 0.0000000000
3 2 3 8 0.0000000090 0.0000000000
1 3 1 1 -0.2998979370 0.0000000000
1 3 2 1 0.1499489685 -0.0000000000
1 3 3 1 0.0000000000 0.0000000000
1 3 1 2 -5.5387079123 -0.0000000000
1 3 2 2 2.7693539562 -0.0000000000
1 3 3 2 -0.0000000000 -0.0000000000
1 3 1 3 5.0137944994 0.0000000000
1 3 2 3 -2.5068972497 0.0000000000
1 3 3 3 -0.0000000000 0.0000000000
1 3 1 4 0.1346873592 0.0000000000
1 3 2 4 -0.0673436796 0.0000000000
1 3 3 4 0.0000000000 0.0000000000
1 3 2 6 0.0000000000 0.0000000000
1 3 3 6 0.0000000000 0.0000000000
1 3 1 7 -0.9139082796 0.0000000000
1 3 2 7 0.9139078448 0.0000000000
1 3 3 7 -0.0000000000 0.0000000000
1 3 1 8 -0.3839971990 0.0000000000
1 3 2 8 -0.6650828646 0.0000000000
1 3 3 8 0.5276392092 0.0000000000
2 3 1 1 0.1499489685 -0.0000000000
2 3 2 1 -0.2998979370 0.0000000000
2 3 3 1 0.0000000000 0.0000000000
2 3 1 2 2.7693539562 -0.0000000000
2 3 2 2 -5.5387079123 0.0000000000
2 3 3 2 0.0000000000 -0.0000000000
2 3 1 3 -2.5068972497 0.0000000000
2 3 2 3 5.0137944994 0.0000000000
2 3 3 3 -0.0000000000 0.0000000000
2 3 1 4 -0.0673436796 0.0000000000
2 3 2 4 0.1346873592 0.0000000000
2 3 3 4 -0.0000000000 0.0000000000
2 3 1 6 0.0000000000 0.0000000000
2 3 3 6 0.0000000000 0.0000000000
2 3 1 7 0.9139082796 0.0000000000
2 3 2 7 -0.9139078448 0.0000000000
2 3 3 7 0.0000000000 0.0000000000
2 3 1 8 -0.3839971990 0.0000000000
2 3 2 8 0.6650828646 0.0000000000
2 3 3 8 0.5276396588 0.0000000000
3 3 1 1 0.0000000000 0.0000000000
3 3 2 1 0.0000000000 0.0000000000
3 3 3 1 -8.1255409976 0.0000000000
3 3 1 2 -0.0000000000 -0.0000000000
3 3 2 2 0.0000000000 -0.0000000000
3 3 3 2 -5.2606323780 -0.0000000000
3 3 1 3 -0.0000000000 0.0000000000
3 3 2 3 -0.0000000000 0.0000000000
3 3 3 3 14.9504128700 0.0000000000
3 3 1 4 0.0000000000 0.0000000000
3 3 2 4 -0.0000000000 0.0000000000
3 3 3 4 -1.7705363513 0.0000000000
3 3 1 7 -0.7460400949 0.0000000000
3 3 2 7 -0.7460394959 0.0000000000
3 3 3 7 2.1510176070 0.0000000000
3 3 1 8 0.0000000000 0.0000000000
3 3 2 8 0.0000163120 0.0000000000
3 3 3 8 -0.0000002420 0.0000000000
1 4 1 1 -5.5387079123 -0.0000000000
1 4 2 1 2.7693539562 0.0000000000
1 4 3 1 0.0000000000 -0.0000000000
1 4 1 2 -0.2998979370 0.0000000000
1 4 2 2 0.1499489685 -0.0000000000
1 4 3 2 -0.0000000000 0.0000000000
1 4 1 3 0.1346873592 -0.0000000000
1 4 2 3 -0.0673436796 -0.0000000000
1 4 3 3 0.0000000000 -0.0000000000
1 4 1 4 5.0137944994 0.0000000000
1 4 2 4 -2.5068972497 0.0000000000
1 4 3 4 -0.0000000000 0.0000000000
1 4 2 6 0.0000000000 0.0000000000
1 4 3 6 0.0000000000 0.0000000000
1 4 1 7 0.9139082796 0.0000000000
1 4 2 7 -0.9139078448 0.0000000000
1 4 3 7 -0.0000000000 0.0000000000
1 4 1 8 -0.3839971990 0.0000000000
1 4 2 8 -0.6650828646 0.0000000000
1 4 3 8 -0.5276392092 0.0000000000
2 4 1 1 2.7693539562 0.0000000000
2 4 2 1 -5.5387079123 0.0000000000
2 4 3 1 -0.0000000000 -0.0000000000
2 4 1 2 0.1499489685 -0.0000000000
2 4 2 2 -0.2998979370 0.0000000000
2 4 3 2 -0.0000000000 0.0000000000
2 4 1 3 -0.0673436796 -0.0000000000
2 4 2 3 0.1346873592 -0.0000000000
2 4 3 3 -0.0000000000 -0.0000000000
2 4 1 4 -2.5068972497 0.0000000000
2 4 2 4 5.0137944994 0.0000000000
2 4 3 4 0.0000000000 0.0000000000
2 4 1 6 0.0000000000 0.0000000000
2 4 3 6 0.0000000000 0.0000000000
2 4 1 7 -0.9139082796 0.0000000000
2 4 2 7 0.9139078448 0.0000000000
2 4 3 7 -0.0000000000 0.0000000000
2 4 1 8 -0.3839971990 0.0000000000
2 4 2 8 0.6650828646 0.0000000000
2 4 3 8 -0.5276396588 0.0000000000
3 4 1 1 0.0000000000 -0.0000000000
3 4 2 1 -0.0000000000 -0.0000000000
3 4 3 1 -5.2606323780 -0.0000000000
3 4 1 2 -0.0000000000 0.0000000000
3 4 2 2 -0.0000000000 0.0000000000
3 4 3 2 -8.1255409976 -0.0000000000
3 4 1 3 0.0000000000 -0.0000000000
3 4 2 3 -0.0000000000 -0.0000000000
3 4 3 3 -1.7705363513 -0.0000000000
3 4 1 4 -0.0000000000 0.0000000000
3 4 2 4 0.0000000000 0.0000000000
3 4 3 4 14.9504128700 0.0000000000
3 4 1 7 -0.7460400949 0.0000000000
3 4 2 7 -0.7460394959 0.0000000000
3 4 3 7 2.1510176070 0.0000000000
3 4 1 8 0.0000000000 0.0000000000
3 4 2 8 -0.0000163120 0.0000000000
3 4 3 8 -0.0000002420 0.0000000000
1 6 2 1 0.0000000000 0.0000000000
1 6 2 2 0.0000000000 0.0000000000
1 6 2 3 0.0000000000 0.0000000000
1 6 2 4 0.0000000000 0.0000000000
1 6 3 6 0.0000000000 0.0000000000
2 6 1 1 0.0000000000 0.0000000000
2 6 1 2 0.0000000000 0.0000000000
2 6 1 3 0.0000000000 0.0000000000
2 6 1 4 0.0000000000 0.0000000000
2 6 3 6 0.0000000000 0.0000000000
3 6 1 1 0.0000000000 0.0000000000
3 6 2 1 0.0000000000 0.0000000000
3 6 1 2 0.0000000000 0.0000000000
3 6 2 2 0.0000000000 0.0000000000
3 6 1 3 0.0000000000 0.0000000000
3 6 2 3 0.0000000000 0.0000000000
3 6 1 4 0.0000000000 0.0000000000
3 6 2 4 0.0000000000 0.0000000000
3 6 1 6 0.0000000000 0.0000000000
3 6 2 6 0.0000000000 0.0000000000
1 7 1 7 3.8489925535 0.0000000000
1 7 2 7 0.8512981595 0.0000000000
1 7 3 7 0.3653269842 0.0000000000
1 7 1 8 0.0000000000 0.0000000000
1 7 2 8 -0.0000000000 0.0000000000
1 7 3 8 -0.0000009949 0.0000000000
2 7 1 7 0.8512974779 0.0000000000
2 7 2 7 3.8489924040 0.0000000000
2 7 3 7 0.3653269848 0.0000000000
2 7 1 8 0.0000000000 0.0000000000
2 7 2 8 0.0000000000 0.0000000000
2 7 3 8 -0.0000010202 0.0000000000
3 7 1 7 0.3657405207 0.0000000000
3 7 2 7 0.3657412644 0.0000000000
3 7 3 7 3.4104608653 0.0000000000
3 7 1 8 0.0000000000 0.0000000000
3 7 2 8 0.0000000000 0.0000000000
3 7 3 8 -0.0000010874 0.0000000000
1 8 1 7 0.0000000000 0.0000000000
1 8 2 7 0.0000000000 0.0000000000
1 8 3 7 0.0000000000 0.0000000000
1 8 1 8 0.7100372745 0.0000000000
1 8 2 8 0.0000000001 0.0000000000
1 8 3 8 -0.0000000000 0.0000000000
2 8 1 7 -0.0000000000 0.0000000000
2 8 2 7 -0.0000000000 0.0000000000
2 8 3 7 -0.0000000000 0.0000000000
2 8 1 8 0.0000000001 0.0000000000
2 8 2 8 0.7100270343 0.0000000000
2 8 3 8 0.0000000000 0.0000000000
3 8 1 7 -0.0000000003 0.0000000000
3 8 2 7 0.0000000001 0.0000000000
3 8 3 7 0.0000000001 0.0000000000
3 8 1 8 -0.0000000000 0.0000000000
3 8 2 8 0.0000000000 0.0000000000
3 8 3 8 1.4987652632 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 0.1016718088 0.0000000000
1 1 2 1 -0.0000000000 -0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 1 2 0.0010553750 -0.0000000000
1 1 2 2 -0.0000000000 0.0000000000
1 1 3 2 -0.0000000000 -0.0000000000
1 1 1 3 -0.0052764715 -0.0000000000
1 1 2 3 0.0000000000 0.0000000000
1 1 3 3 -0.0000000000 0.0000000000
1 1 1 4 -0.0974507123 0.0000000000
1 1 2 4 0.0000000000 0.0000000000
1 1 3 4 0.0000000000 -0.0000000000
2 1 1 1 -0.0000000000 -0.0000000000
2 1 2 1 0.1016718088 0.0000000000
2 1 3 1 -0.0000000000 0.0000000000
2 1 1 2 -0.0000000000 0.0000000000
2 1 2 2 0.0010553750 -0.0000000000
2 1 3 2 -0.0000000000 -0.0000000000
2 1 1 3 0.0000000000 0.0000000000
2 1 2 3 -0.0052764715 0.0000000000
2 1 3 3 0.0000000000 -0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 2 4 -0.0974507123 -0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 1 1 -0.0000000000 0.0000000000
3 1 2 1 -0.0000000000 0.0000000000
3 1 3 1 0.1070808190 -0.0000000000
3 1 1 2 -0.0000000000 -0.0000000000
3 1 2 2 -0.0000000000 -0.0000000000
3 1 3 2 -0.0182816309 -0.0000000000
3 1 1 3 -0.0000000000 0.0000000000
3 1 2 3 0.0000000000 -0.0000000000
3 1 3 3 -0.0539014586 -0.0000000000
3 1 1 4 0.0000000000 -0.0000000000
3 1 2 4 0.0000000000 0.0000000000
3 1 3 4 -0.0348977295 0.0000000000
1 2 1 1 0.0010553750 0.0000000000
1 2 2 1 -0.0000000000 -0.0000000000
1 2 3 1 -0.0000000000 0.0000000000
1 2 1 2 0.1016718088 0.0000000000
1 2 2 2 -0.0000000000 -0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 1 3 -0.0974507123 0.0000000000
1 2 2 3 0.0000000000 0.0000000000
1 2 3 3 -0.0000000000 -0.0000000000
1 2 1 4 -0.0052764715 -0.0000000000
1 2 2 4 -0.0000000000 -0.0000000000
1 2 3 4 -0.0000000000 0.0000000000
2 2 1 1 -0.0000000000 -0.0000000000
2 2 2 1 0.0010553750 0.0000000000
2 2 3 1 -0.0000000000 0.0000000000
2 2 1 2 0.0000000000 -0.0000000000
2 2 2 2 0.1016718088 0.0000000000
2 2 3 2 -0.0000000000 -0.0000000000
2 2 1 3 0.0000000000 0.0000000000
2 2 2 3 -0.0974507123 0.0000000000
2 2 3 3 0.0000000000 0.0000000000
2 2 1 4 -0.0000000000 -0.0000000000
2 2 2 4 -0.0052764715 -0.0000000000
2 2 3 4 -0.0000000000 -0.0000000000
3 2 1 1 -0.0000000000 0.0000000000
3 2 2 1 -0.0000000000 0.0000000000
3 2 3 1 -0.0182816309 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 -0.0000000000 -0.0000000000
3 2 3 2 0.1070808190 -0.0000000000
3 2 1 3 -0.0000000000 -0.0000000000
3 2 2 3 0.0000000000 0.0000000000
3 2 3 3 -0.0348977295 0.0000000000
3 2 1 4 -0.0000000000 0.0000000000
3 2 2 4 -0.0000000000 -0.0000000000
3 2 3 4 -0.0539014586 0.0000000000
1 3 1 1 -0.0052765499 0.0000000000
1 3 2 1 0.0000000000 -0.0000000000
1 3 3 1 -0.0000000000 -0.0000000000
1 3 1 2 -0.0974507151 -0.0000000000
1 3 2 2 -0.0000000000 -0.0000000000
1 3 3 2 -0.0000000000 0.0000000000
1 3 1 3 0.1003575101 -0.0000000000
1 3 2 3 -0.0000000000 0.0000000000
1 3 3 3 0.0000000000 -0.0000000000
1 3 1 4 0.0023697548 0.0000000000
1 3 2 4 0.0000000000 0.0000000000
1 3 3 4 0.0000000000 0.0000000000
2 3 1 1 0.0000000000 -0.0000000000
2 3 2 1 -0.0052765499 -0.0000000000
2 3 3 1 0.0000000000 0.0000000000
2 3 1 2 0.0000000000 -0.0000000000
2 3 2 2 -0.0974507151 -0.0000000000
2 3 3 2 0.0000000000 -0.0000000000
2 3 1 3 -0.0000000000 0.0000000000
2 3 2 3 0.1003575101 -0.0000000000
2 3 3 3 -0.0000000000 -0.0000000000
2 3 1 4 0.0000000000 0.0000000000
2 3 2 4 0.0023697548 0.0000000000
2 3 3 4 0.0000000000 0.0000000000
3 3 1 1 -0.0000000000 -0.0000000000
3 3 2 1 0.0000000000 0.0000000000
3 3 3 1 -0.0539028222 0.0000000000
3 3 1 2 -0.0000000000 0.0000000000
3 3 2 2 0.0000000000 -0.0000000000
3 3 3 2 -0.0348977295 -0.0000000000
3 3 1 3 0.0000000000 -0.0000000000
3 3 2 3 -0.0000000000 -0.0000000000
3 3 3 3 0.1005458503 0.0000000000
3 3 1 4 0.0000000000 0.0000000000
3 3 2 4 0.0000000000 0.0000000000
3 3 3 4 -0.0117452987 0.0000000000
1 4 1 1 -0.0974507151 -0.0000000000
1 4 2 1 0.0000000000 -0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 1 2 -0.0052765499 0.0000000000
1 4 2 2 -0.0000000000 0.0000000000
1 4 3 2 -0.0000000000 -0.0000000000
1 4 1 3 0.0023697548 -0.0000000000
1 4 2 3 0.0000000000 -0.0000000000
1 4 3 3 0.0000000000 -0.0000000000
1 4 1 4 0.1003575101 0.0000000000
1 4 2 4 -0.0000000000 0.0000000000
1 4 3 4 -0.0000000000 -0.0000000000
2 4 1 1 0.0000000000 -0.0000000000
2 4 2 1 -0.0974507151 0.0000000000
2 4 3 1 0.0000000000 -0.0000000000
2 4 1 2 -0.0000000000 0.0000000000
2 4 2 2 -0.0052765499 0.0000000000
2 4 3 2 -0.0000000000 0.0000000000
2 4 1 3 0.0000000000 -0.0000000000
2 4 2 3 0.0023697548 -0.0000000000
2 4 3 3 0.0000000000 -0.0000000000
2 4 1 4 -0.0000000000 0.0000000000
2 4 2 4 0.1003575101 0.0000000000
2 4 3 4 -0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
3 4 2 1 0.0000000000 -0.0000000000
3 4 3 1 -0.0348977295 -0.0000000000
3 4 1 2 -0.0000000000 -0.0000000000
3 4 2 2 -0.0000000000 0.0000000000
3 4 3 2 -0.0539028222 -0.0000000000
3 4 1 3 0.0000000000 -0.0000000000
3 4 2 3 0.0000000000 -0.0000000000
3 4 3 3 -0.0117452987 -0.0000000000
3 4 1 4 -0.0000000000 -0.0000000000
3 4 2 4 -0.0000000000 0.0000000000
3 4 3 4 0.1005458503 0.0000000000
Rigid-atom elastic tensor , in cartesian coordinates,
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 7 1 7 0.0063690200 0.0000000000
1 7 2 7 0.0014086634 0.0000000000
1 7 3 7 0.0006045153 0.0000000000
1 7 1 8 0.0000000000 0.0000000000
1 7 2 8 -0.0000000000 0.0000000000
1 7 3 8 -0.0000000016 0.0000000000
2 7 1 7 0.0014086623 0.0000000000
2 7 2 7 0.0063690198 0.0000000000
2 7 3 7 0.0006045153 0.0000000000
2 7 1 8 0.0000000000 0.0000000000
2 7 2 8 0.0000000000 0.0000000000
2 7 3 8 -0.0000000017 0.0000000000
3 7 1 7 0.0006051996 0.0000000000
3 7 2 7 0.0006052008 0.0000000000
3 7 3 7 0.0056433712 0.0000000000
3 7 1 8 0.0000000000 0.0000000000
3 7 2 8 0.0000000000 0.0000000000
3 7 3 8 -0.0000000018 0.0000000000
1 8 1 7 0.0000000000 0.0000000000
1 8 2 7 0.0000000000 0.0000000000
1 8 3 7 0.0000000000 0.0000000000
1 8 1 8 0.0011749157 0.0000000000
1 8 2 8 0.0000000000 0.0000000000
1 8 3 8 -0.0000000000 0.0000000000
2 8 1 7 -0.0000000000 0.0000000000
2 8 2 7 -0.0000000000 0.0000000000
2 8 3 7 -0.0000000000 0.0000000000
2 8 1 8 0.0000000000 0.0000000000
2 8 2 8 0.0011748987 0.0000000000
2 8 3 8 0.0000000000 0.0000000000
3 8 1 7 -0.0000000000 0.0000000000
3 8 2 7 0.0000000000 0.0000000000
3 8 3 7 0.0000000000 0.0000000000
3 8 1 8 -0.0000000000 0.0000000000
3 8 2 8 0.0000000000 0.0000000000
3 8 3 8 0.0024800427 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 7 0.1283224679 0.0000000000
1 1 2 7 -0.1283224325 0.0000000000
1 1 3 7 0.0000000000 0.0000000000
1 1 1 8 -0.0000000000 0.0000000000
1 1 2 8 -0.1038843468 0.0000000000
1 1 3 8 0.0000000066 0.0000000000
2 1 1 7 0.0000000000 0.0000000000
2 1 2 7 0.0000000000 0.0000000000
2 1 3 7 0.0000000000 0.0000000000
2 1 1 8 -0.1038873969 0.0000000000
2 1 2 8 0.0000000000 0.0000000000
2 1 3 8 -0.1283212064 0.0000000000
3 1 1 7 -0.0626721982 0.0000000000
3 1 2 7 -0.0626721622 0.0000000000
3 1 3 7 0.1712649965 0.0000000000
3 1 1 8 -0.0000000000 0.0000000000
3 1 2 8 0.0000006252 0.0000000000
3 1 3 8 -0.0000000102 0.0000000000
1 2 1 7 -0.1283224679 0.0000000000
1 2 2 7 0.1283224325 0.0000000000
1 2 3 7 -0.0000000000 0.0000000000
1 2 1 8 0.0000000000 0.0000000000
1 2 2 8 -0.1038843468 0.0000000000
1 2 3 8 -0.0000000066 0.0000000000
2 2 1 7 -0.0000000000 0.0000000000
2 2 2 7 -0.0000000000 0.0000000000
2 2 3 7 -0.0000000000 0.0000000000
2 2 1 8 -0.1038873969 0.0000000000
2 2 2 8 0.0000000000 0.0000000000
2 2 3 8 0.1283212064 0.0000000000
3 2 1 7 -0.0626721982 0.0000000000
3 2 2 7 -0.0626721622 0.0000000000
3 2 3 7 0.1712649965 0.0000000000
3 2 1 8 0.0000000000 0.0000000000
3 2 2 8 -0.0000006252 0.0000000000
3 2 3 8 -0.0000000102 0.0000000000
1 3 1 7 0.1399781546 0.0000000000
1 3 2 7 -0.1399780880 0.0000000000
1 3 3 7 0.0000000000 0.0000000000
1 3 1 8 -0.0000000000 0.0000000000
1 3 2 8 0.1038843468 0.0000000000
1 3 3 8 0.0000000344 0.0000000000
2 3 1 7 -0.0000000000 0.0000000000
2 3 2 7 -0.0000000000 0.0000000000
2 3 3 7 -0.0000000000 0.0000000000
2 3 1 8 0.1038873969 0.0000000000
2 3 2 8 -0.0000000000 0.0000000000
2 3 3 8 -0.1399766273 0.0000000000
3 3 1 7 0.0626721982 0.0000000000
3 3 2 7 0.0626721622 0.0000000000
3 3 3 7 -0.1712649965 0.0000000000
3 3 1 8 0.0000000000 0.0000000000
3 3 2 8 -0.0000013286 0.0000000000
3 3 3 8 0.0000000102 0.0000000000
1 4 1 7 -0.1399781546 0.0000000000
1 4 2 7 0.1399780880 0.0000000000
1 4 3 7 -0.0000000000 0.0000000000
1 4 1 8 -0.0000000000 0.0000000000
1 4 2 8 0.1038843468 0.0000000000
1 4 3 8 -0.0000000344 0.0000000000
2 4 1 7 0.0000000000 0.0000000000
2 4 2 7 0.0000000000 0.0000000000
2 4 3 7 0.0000000000 0.0000000000
2 4 1 8 0.1038873969 0.0000000000
2 4 2 8 -0.0000000000 0.0000000000
2 4 3 8 0.1399766273 0.0000000000
3 4 1 7 0.0626721982 0.0000000000
3 4 2 7 0.0626721622 0.0000000000
3 4 3 7 -0.1712649965 0.0000000000
3 4 1 8 0.0000000000 0.0000000000
3 4 2 8 0.0000013286 0.0000000000
3 4 3 8 0.0000000102 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 2.747755E-04 2.747755E-04
8.897214E-04 1.567048E-03 1.606059E-03 1.639412E-03 1.639412E-03
1.685464E-03 1.685464E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 6.030626E+01 6.030626E+01
- 1.952713E+02 3.439272E+02 3.524893E+02 3.598093E+02 3.598093E+02
- 3.699167E+02 3.699167E+02
================================================================================
== DATASET 13 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 13, }
dimensions: {natom: 4, nkpt: 8, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 432, }
cutoff_energies: {ecut: 6.0, pawecutdg: 6.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+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)= 6.5289350 3.7694824 0.0000000 G(1)= 0.0765822 0.1326442 0.0000000
R(2)= -6.5289350 3.7694824 0.0000000 G(2)= -0.0765822 0.1326442 0.0000000
R(3)= 0.0000000 0.0000000 12.2777954 G(3)= 0.0000000 0.0000000 0.0814478
Unit cell volume ucvol= 6.0433042E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 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= 18 18 30
ecut(hartree)= 6.000 => boxcut(ratio)= 2.16976
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 30
ecut(hartree)= 6.000 => boxcut(ratio)= 2.16976
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/al_ps.abinit.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/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
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/as_ps.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/as_ps.paw
- Paw atomic data for element As - Generated by AtomPAW + AtomPAW2Abinit v3.2.0
- 33.00000 5.00000 20090611 znucl, zion, pspdat
7 7 1 0 495 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw4
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 2.20863348
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 495 , AA= 0.51795E-03 BB= 0.17092E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 501 , AA= 0.51795E-03 BB= 0.17092E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 546 , AA= 0.51795E-03 BB= 0.17092E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 578 , AA= 0.51795E-03 BB= 0.17092E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Radial grid used for pseudo valence density is grid 4
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
9.04344107E+02 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= 3 ipert= 1
3) idir= 1 ipert= 3
4) idir= 3 ipert= 3
5) idir= 1 ipert= 7
6) idir= 2 ipert= 7
7) idir= 3 ipert= 7
8) idir= 1 ipert= 8
9) idir= 2 ipert= 8
10) idir= 3 ipert= 8
================================================================================
The perturbation idir= 2 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 1 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 2 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 2 ipert= 3 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 1 ipert= 4 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 2 ipert= 4 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 4 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.600000E+01 and 1.600000E+01.
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 8.4039860275959 -1.298E+01 8.077E-03 9.110E+02
ETOT 2 6.0437702658028 -2.360E+00 4.447E-04 1.119E+02
ETOT 3 5.7497126642342 -2.941E-01 8.764E-05 1.830E+00
ETOT 4 5.7455800348354 -4.133E-03 1.601E-06 3.752E-02
ETOT 5 5.7455068792508 -7.316E-05 5.328E-08 3.278E-03
ETOT 6 5.7454953073106 -1.157E-05 5.085E-09 1.298E-04
ETOT 7 5.7454950060994 -3.012E-07 1.227E-10 2.691E-06
ETOT 8 5.7454948569962 -1.491E-07 1.494E-11 4.786E-07
ETOT 9 5.7454948899977 3.300E-08 9.582E-13 3.107E-09
At SCF step 9 vres2 = 3.11E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 27.534E-14; max= 95.816E-14
0.0000 0.0000 0.2500 1 9.58163E-13 kpt; spin; max resid(k); each band:
9.58E-13 7.49E-13 1.26E-13 2.68E-13 2.90E-14 4.25E-13 3.14E-13 7.73E-13
-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 3.62346E-13 kpt; spin; max resid(k); each band:
2.16E-13 1.78E-13 1.66E-13 3.62E-13 3.39E-13 2.41E-13 2.16E-13 1.23E-13
-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 6.16315E-13 kpt; spin; max resid(k); each band:
8.89E-14 1.13E-13 8.17E-14 1.04E-13 8.88E-14 6.16E-13 8.92E-14 3.05E-13
-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 3.62169E-13 kpt; spin; max resid(k); each band:
2.16E-13 1.78E-13 1.66E-13 3.62E-13 3.41E-13 2.41E-13 2.16E-13 1.22E-13
-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 9.58163E-13 kpt; spin; max resid(k); each band:
9.58E-13 7.49E-13 1.26E-13 2.68E-13 2.90E-14 4.25E-13 3.14E-13 7.73E-13
-1.00E-01-1.00E-01
0.5000 0.0000 -0.2500 1 3.62346E-13 kpt; spin; max resid(k); each band:
2.16E-13 1.78E-13 1.66E-13 3.62E-13 3.39E-13 2.41E-13 2.16E-13 1.23E-13
-1.00E-01-1.00E-01
0.0000 0.5000 -0.2500 1 6.16315E-13 kpt; spin; max resid(k); each band:
8.89E-14 1.13E-13 8.17E-14 1.04E-13 8.88E-14 6.16E-13 8.92E-14 3.05E-13
-1.00E-01-1.00E-01
0.5000 0.5000 -0.2500 1 3.62169E-13 kpt; spin; max resid(k); each band:
2.16E-13 1.78E-13 1.66E-13 3.62E-13 3.41E-13 2.41E-13 2.16E-13 1.22E-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= 1.60551978E+01 eigvalue= 1.98779455E-01 local= -8.78407212E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.44857452E+01 Hartree= 4.37645671E+00 xc= -1.79456021E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 5.93163448E-01 enl0= 4.18291094E+00 enl1= -6.03764859E+00
10: eventually, PAW "on-site" Hxc contribution: epaw1= 5.33852003E-02
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.56421325E+01
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -1.07294451E+01 fr.nonlo= 2.01391705E+01 Ewald= 1.21192482E+01
14,15 Frozen wf xc core corrections (1) and (2)
frxc 1 = -3.40144751E-01 frxc 2 = 1.98798495E-01
16 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -3.80875966E-01
Resulting in :
2DEtotal= 0.5745494890E+01 Ha. Also 2DEtotal= 0.156342866917E+03 eV
(2DErelax= -1.5642132536E+01 Ha. 2DEnonrelax= 2.1387627426E+01 Ha)
( non-var. 2DEtotal : 5.7450545859E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 3
Found 6 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 4 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.600000E+01 and 1.600000E+01.
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 1 214.20426536850 1.349E+02 8.065E-02 1.752E+05
ETOT 2 34.172617575034 -1.800E+02 1.658E-02 1.987E+04
ETOT 3 17.887995097300 -1.628E+01 1.974E-03 2.540E+03
ETOT 4 16.047058887226 -1.841E+00 3.490E-04 1.057E+02
ETOT 5 15.965890363771 -8.117E-02 2.079E-05 9.983E+00
ETOT 6 15.943173332742 -2.272E-02 3.270E-06 6.312E-01
ETOT 7 15.941793886304 -1.379E-03 6.140E-07 3.186E-01
ETOT 8 15.941372827105 -4.211E-04 1.285E-07 7.659E-03
ETOT 9 15.941359849347 -1.298E-05 1.608E-08 4.668E-03
ETOT 10 15.941353460630 -6.389E-06 5.809E-10 7.624E-04
ETOT 11 15.941350605452 -2.855E-06 1.495E-09 1.368E-04
ETOT 12 15.941350550965 -5.449E-08 3.758E-11 1.149E-06
ETOT 13 15.941350578260 2.729E-08 1.402E-12 1.205E-07
ETOT 14 15.941350577425 -8.352E-10 4.488E-14 6.659E-08
ETOT 15 15.941350587942 1.052E-08 2.274E-13 9.772E-09
At SCF step 15 vres2 = 9.77E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 44.456E-15; max= 22.744E-14
0.0000 0.0000 0.2500 1 2.27443E-13 kpt; spin; max resid(k); each band:
3.41E-14 1.75E-14 5.88E-15 2.27E-13 1.79E-14 1.78E-14 2.26E-14 2.26E-14
-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 9.98207E-14 kpt; spin; max resid(k); each band:
3.09E-14 5.19E-14 4.16E-15 4.56E-15 9.00E-14 2.98E-14 9.98E-14 3.43E-14
-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 2.27443E-13 kpt; spin; max resid(k); each band:
3.41E-14 1.75E-14 5.88E-15 2.27E-13 1.79E-14 1.78E-14 2.26E-14 2.26E-14
-1.00E-01-1.00E-01
0.5000 0.0000 -0.2500 1 9.98207E-14 kpt; spin; max resid(k); each band:
3.09E-14 5.19E-14 4.16E-15 4.56E-15 9.00E-14 2.98E-14 9.98E-14 3.43E-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= 4.97647409E+01 eigvalue= 2.40086900E-01 local= -3.07242855E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.09742598E+02 Hartree= 3.02768278E+01 xc= -5.57004040E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.94332338E+00 enl0= 1.32592531E+01 enl1= -1.29546882E+01
10: eventually, PAW "on-site" Hxc contribution: epaw1= 1.05665945E-01
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -6.34017140E+01
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -2.40660820E+01 fr.nonlo= 4.56197547E+01 Ewald= 5.79607480E+01
14,15 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.25175648E-01 frxc 2 = 7.53819506E-01
16 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -2.05224342E+00
Resulting in :
2DEtotal= 0.1594135059E+02 Ha. Also 2DEtotal= 0.433786210095E+03 eV
(2DErelax= -6.3401714010E+01 Ha. 2DEnonrelax= 7.9343064598E+01 Ha)
( non-var. 2DEtotal : 1.5942178125E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 3 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.600000E+01 and 1.600000E+01.
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 47.129612029733 -8.125E+01 1.407E-01 1.277E+04
ETOT 2 8.3078538211071 -3.882E+01 6.544E-03 1.017E+03
ETOT 3 5.2723412941687 -3.036E+00 7.394E-04 1.395E+01
ETOT 4 5.2336850193771 -3.866E-02 2.250E-05 4.795E-01
ETOT 5 5.2328940841163 -7.909E-04 1.139E-06 1.225E-01
ETOT 6 5.2323855105402 -5.086E-04 1.436E-07 1.080E-03
ETOT 7 5.2323726778074 -1.283E-05 2.688E-09 1.441E-05
ETOT 8 5.2323758133297 3.136E-06 6.078E-10 1.841E-05
ETOT 9 5.2323746795464 -1.134E-06 8.463E-11 1.093E-07
ETOT 10 5.2323744750992 -2.044E-07 1.748E-12 6.865E-09
At SCF step 10 vres2 = 6.87E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 27.347E-14; max= 17.483E-13
0.0000 0.0000 0.2500 1 7.71111E-13 kpt; spin; max resid(k); each band:
7.71E-13 7.35E-13 1.17E-13 2.22E-13 2.65E-14 2.70E-13 1.01E-13 5.43E-13
-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 3.51681E-13 kpt; spin; max resid(k); each band:
2.28E-13 2.08E-13 3.52E-13 5.37E-14 2.95E-14 4.66E-14 4.22E-14 1.17E-13
-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 1.74827E-12 kpt; spin; max resid(k); each band:
1.75E-12 1.27E-12 1.25E-13 1.09E-13 9.52E-14 1.47E-13 7.39E-14 2.38E-13
-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 3.51743E-13 kpt; spin; max resid(k); each band:
2.28E-13 2.09E-13 3.52E-13 5.39E-14 2.94E-14 4.65E-14 4.24E-14 1.17E-13
-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 7.71111E-13 kpt; spin; max resid(k); each band:
7.71E-13 7.35E-13 1.17E-13 2.22E-13 2.65E-14 2.70E-13 1.01E-13 5.43E-13
-1.00E-01-1.00E-01
0.5000 0.0000 -0.2500 1 3.51681E-13 kpt; spin; max resid(k); each band:
2.28E-13 2.08E-13 3.52E-13 5.37E-14 2.95E-14 4.66E-14 4.22E-14 1.17E-13
-1.00E-01-1.00E-01
0.0000 0.5000 -0.2500 1 1.74827E-12 kpt; spin; max resid(k); each band:
1.75E-12 1.27E-12 1.25E-13 1.09E-13 9.52E-14 1.47E-13 7.39E-14 2.38E-13
-1.00E-01-1.00E-01
0.5000 0.5000 -0.2500 1 3.51743E-13 kpt; spin; max resid(k); each band:
2.28E-13 2.09E-13 3.52E-13 5.39E-14 2.94E-14 4.65E-14 4.24E-14 1.17E-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= 1.17092438E+02 eigvalue= -1.96460933E+00 local= -5.69136588E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.78147253E+02 Hartree= 4.07953366E+01 xc= -1.75140882E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 5.77654601E+00 enl0= 5.81290815E+00 enl1= -3.81368889E+01
10: eventually, PAW "on-site" Hxc contribution: epaw1= 5.29529194E-02
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.23146317E+02
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.39510412E+01 fr.nonlo= 5.97930202E+01 Ewald= 1.29936285E+01
14,15 Frozen wf xc core corrections (1) and (2)
frxc 1 = -3.06163110E-01 frxc 2 = 1.94716434E+00
16 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -1.50093408E+01
Resulting in :
2DEtotal= 0.5232374475E+01 Ha. Also 2DEtotal= 0.142380150341E+03 eV
(2DErelax= -1.2314631655E+02 Ha. 2DEnonrelax= 1.2837869103E+02 Ha)
( non-var. 2DEtotal : 5.2272794029E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 3 along direction 3
Found 6 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 4 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.600000E+01 and 1.600000E+01.
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 1282.1235132275 8.655E+02 4.364E-01 1.075E+06
ETOT 2 109.43694977622 -1.173E+03 1.205E-01 9.169E+04
ETOT 3 18.262361270027 -9.117E+01 1.174E-02 4.455E+03
ETOT 4 14.238841863052 -4.024E+00 1.156E-03 1.533E+02
ETOT 5 14.119078407384 -1.198E-01 3.670E-05 5.251E+00
ETOT 6 14.113265883870 -5.813E-03 3.370E-06 6.407E-01
ETOT 7 14.112656179979 -6.097E-04 1.695E-07 9.071E-02
ETOT 8 14.112570869302 -8.531E-05 1.293E-08 7.828E-03
ETOT 9 14.112572771624 1.902E-06 1.419E-09 1.470E-03
ETOT 10 14.112569856718 -2.915E-06 2.579E-10 8.983E-05
ETOT 11 14.112569539537 -3.172E-07 2.287E-11 3.150E-06
ETOT 12 14.112569769707 2.302E-07 1.981E-12 1.027E-07
ETOT 13 14.112569831725 6.202E-08 1.695E-13 2.318E-08
ETOT 14 14.112569824255 -7.470E-09 9.830E-15 1.055E-09
At SCF step 14 vres2 = 1.06E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 44.279E-16; max= 98.298E-16
0.0000 0.0000 0.2500 1 6.00157E-15 kpt; spin; max resid(k); each band:
5.12E-15 3.96E-15 6.00E-15 3.11E-15 3.95E-15 3.96E-15 2.95E-15 2.95E-15
-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 9.82980E-15 kpt; spin; max resid(k); each band:
1.99E-15 2.70E-15 7.27E-15 9.83E-15 8.62E-15 3.61E-15 2.83E-15 2.01E-15
-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 6.00157E-15 kpt; spin; max resid(k); each band:
5.12E-15 3.96E-15 6.00E-15 3.11E-15 3.95E-15 3.96E-15 2.95E-15 2.95E-15
-1.00E-01-1.00E-01
0.5000 0.0000 -0.2500 1 9.82980E-15 kpt; spin; max resid(k); each band:
1.99E-15 2.70E-15 7.27E-15 9.83E-15 8.62E-15 3.61E-15 2.83E-15 2.01E-15
-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= 3.00540555E+02 eigvalue= -1.07018888E+00 local= -1.46493200E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -6.36210339E+02 Hartree= 1.73227319E+02 xc= -4.59520105E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 8.12397563E+00 enl0= 1.28965833E+01 enl1= -6.77225200E+01
10: eventually, PAW "on-site" Hxc contribution: epaw1= 1.32899618E-01
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.02526925E+02
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.41319069E+02 fr.nonlo= 1.67226842E+02 Ewald= 1.03475481E+02
14,15 Frozen wf xc core corrections (1) and (2)
frxc 1 = -8.29839211E-01 frxc 2 = 5.44794203E+00
16 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -5.05211625E+01
Resulting in :
2DEtotal= 0.1411256982E+02 Ha. Also 2DEtotal= 0.384022554739E+03 eV
(2DErelax= -4.0252692505E+02 Ha. 2DEnonrelax= 4.1663949488E+02 Ha)
( non-var. 2DEtotal : 1.4151902764E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 4 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 1.600000E+01 and 1.600000E+01.
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 6.4169542830954 -1.311E+01 7.539E-02 9.051E+02
ETOT 2 4.1619058936494 -2.255E+00 5.340E-04 1.200E+02
ETOT 3 3.8756658388560 -2.862E-01 8.030E-05 9.779E+00
ETOT 4 3.8579316003366 -1.773E-02 5.565E-06 7.659E-01
ETOT 5 3.8568893996175 -1.042E-03 2.790E-07 4.692E-02
ETOT 6 3.8568257414935 -6.366E-05 2.023E-08 1.494E-03
ETOT 7 3.8568229205587 -2.821E-06 9.875E-10 6.009E-05
ETOT 8 3.8568229328603 1.230E-08 7.609E-11 6.385E-06
ETOT 9 3.8568228471657 -8.569E-08 1.018E-11 3.033E-07
ETOT 10 3.8568228548584 7.693E-09 2.289E-13 1.553E-08
ETOT 11 3.8568228566672 1.809E-09 2.133E-14 7.148E-10
At SCF step 11 vres2 = 7.15E-10 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 80.970E-16; max= 21.329E-15
0.0000 0.0000 0.2500 1 1.66230E-14 kpt; spin; max resid(k); each band:
1.02E-14 2.08E-15 9.90E-16 4.03E-15 3.86E-15 4.92E-15 1.06E-14 1.66E-14
-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 2.13286E-14 kpt; spin; max resid(k); each band:
2.55E-15 1.59E-14 4.92E-16 1.09E-15 1.64E-14 2.13E-14 2.84E-15 1.81E-14
-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 1.30762E-14 kpt; spin; max resid(k); each band:
3.17E-15 1.12E-14 1.09E-14 1.18E-15 1.31E-14 9.19E-15 3.30E-15 1.03E-14
-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 1.66230E-14 kpt; spin; max resid(k); each band:
1.02E-14 2.08E-15 9.90E-16 4.03E-15 3.86E-15 4.92E-15 1.06E-14 1.66E-14
-1.00E-01-1.00E-01
0.5000 0.0000 -0.2500 1 2.13286E-14 kpt; spin; max resid(k); each band:
2.55E-15 1.59E-14 4.92E-16 1.09E-15 1.64E-14 2.13E-14 2.84E-15 1.81E-14
-1.00E-01-1.00E-01
0.5000 0.5000 -0.2500 1 1.30762E-14 kpt; spin; max resid(k); each band:
3.17E-15 1.12E-14 1.09E-14 1.18E-15 1.31E-14 9.19E-15 3.30E-15 1.03E-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= 1.63752826E+01 eigvalue= 3.20978002E-01 local= -5.36639172E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.60100574E+01 Hartree= 6.76083163E+00 xc= -1.80440442E+00
kin1= -2.02350752E+01
8,9,10: eventually, occupation + non-local contributions
edocc= 1.29319062E+00 enl0= 7.40918094E-01 enl1= 2.20430669E+00
11: eventually, PAW "on-site" Hxc contribution: epaw1= 5.04951878E-02
1-11 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.56699259E+01
12,13,14 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= 1.44880481E-01 fr.kin= 1.32676104E+01 fr.loc= 1.16952338E+00
15,16,17 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 5.81247583E-01 fr.xc= -5.11459551E-01 Ewald= 3.37850667E+00
18 Non-relaxation contributions : pseudopotential core energy
pspcore= 1.49643982E+00
19 Contribution from 1st-order change of wavefunctions overlap
eovl1 = 1.83331995E-01
Resulting in :
2DEtotal= 0.3856822857E+01 Ha. Also 2DEtotal= 0.104949487233E+03 eV
(2DErelax= -1.5669925911E+01 Ha. 2DEnonrelax= 1.9526748768E+01 Ha)
( non-var. 2DEtotal : 3.8565762108E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 4 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 1.600000E+01 and 1.600000E+01.
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 6.4324597381688 -1.309E+01 8.362E-02 9.079E+02
ETOT 2 4.1598496033968 -2.273E+00 3.850E-04 1.194E+02
ETOT 3 3.8758396597923 -2.840E-01 6.939E-05 9.870E+00
ETOT 4 3.8579230567382 -1.792E-02 4.995E-06 7.601E-01
ETOT 5 3.8568895280574 -1.034E-03 3.324E-07 4.726E-02
ETOT 6 3.8568257714655 -6.376E-05 1.886E-08 1.554E-03
ETOT 7 3.8568229296656 -2.842E-06 8.823E-10 6.203E-05
ETOT 8 3.8568229217849 -7.881E-09 7.055E-11 6.518E-06
ETOT 9 3.8568228352317 -8.655E-08 1.123E-11 1.071E-06
ETOT 10 3.8568228531272 1.790E-08 1.162E-12 1.190E-08
ETOT 11 3.8568228543857 1.259E-09 4.098E-14 1.546E-09
At SCF step 11 vres2 = 1.55E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.731E-15; max= 40.979E-15
0.0000 0.0000 0.2500 1 1.83631E-14 kpt; spin; max resid(k); each band:
1.84E-14 4.28E-15 1.29E-15 4.88E-15 4.15E-15 3.73E-15 1.68E-14 1.67E-14
-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 2.70721E-14 kpt; spin; max resid(k); each band:
6.69E-15 2.71E-14 5.07E-16 1.36E-15 1.46E-14 1.93E-14 3.67E-15 2.54E-15
-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 4.09790E-14 kpt; spin; max resid(k); each band:
3.91E-14 4.10E-14 1.11E-14 1.19E-15 1.53E-15 5.96E-15 2.33E-15 9.46E-15
-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 1.83631E-14 kpt; spin; max resid(k); each band:
1.84E-14 4.28E-15 1.29E-15 4.88E-15 4.15E-15 3.73E-15 1.68E-14 1.67E-14
-1.00E-01-1.00E-01
0.5000 0.0000 -0.2500 1 2.70721E-14 kpt; spin; max resid(k); each band:
6.69E-15 2.71E-14 5.07E-16 1.36E-15 1.46E-14 1.93E-14 3.67E-15 2.54E-15
-1.00E-01-1.00E-01
0.5000 0.5000 -0.2500 1 4.09790E-14 kpt; spin; max resid(k); each band:
3.91E-14 4.10E-14 1.11E-14 1.19E-15 1.53E-15 5.96E-15 2.33E-15 9.46E-15
-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= 1.63752845E+01 eigvalue= 3.20978081E-01 local= -5.36639230E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.60100591E+01 Hartree= 6.76083228E+00 xc= -1.80440488E+00
kin1= -2.02350777E+01
8,9,10: eventually, occupation + non-local contributions
edocc= 1.29319085E+00 enl0= 7.40917630E-01 enl1= 2.20430957E+00
11: eventually, PAW "on-site" Hxc contribution: epaw1= 5.04951563E-02
1-11 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.56699259E+01
12,13,14 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= 1.44880481E-01 fr.kin= 1.32676104E+01 fr.loc= 1.16952338E+00
15,16,17 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 5.81247583E-01 fr.xc= -5.11459551E-01 Ewald= 3.37850667E+00
18 Non-relaxation contributions : pseudopotential core energy
pspcore= 1.49643982E+00
19 Contribution from 1st-order change of wavefunctions overlap
eovl1 = 1.83332520E-01
Resulting in :
2DEtotal= 0.3856822854E+01 Ha. Also 2DEtotal= 0.104949487171E+03 eV
(2DErelax= -1.5669925916E+01 Ha. 2DEnonrelax= 1.9526748771E+01 Ha)
( non-var. 2DEtotal : 3.8565756033E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 12 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 4 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.600000E+01 and 1.600000E+01.
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 6.2302835058690 -1.379E+01 7.361E-02 1.001E+03
ETOT 2 3.6743779572752 -2.556E+00 4.014E-04 1.321E+02
ETOT 3 3.3521414357458 -3.222E-01 8.942E-05 8.700E+00
ETOT 4 3.3356982103231 -1.644E-02 4.061E-06 6.218E-01
ETOT 5 3.3347346324907 -9.636E-04 3.505E-07 2.500E-02
ETOT 6 3.3346954196496 -3.921E-05 1.787E-08 7.473E-04
ETOT 7 3.3346940845410 -1.335E-06 5.238E-10 1.867E-05
ETOT 8 3.3346940799985 -4.543E-09 1.396E-11 1.124E-06
ETOT 9 3.3346940608302 -1.917E-08 1.157E-12 9.676E-08
ETOT 10 3.3346940652339 4.404E-09 1.363E-13 8.549E-10
At SCF step 10 vres2 = 8.55E-10 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 38.885E-15; max= 13.629E-14
0.0000 0.0000 0.2500 1 5.65567E-14 kpt; spin; max resid(k); each band:
3.04E-14 3.12E-14 8.08E-15 2.31E-14 1.22E-14 1.22E-14 5.66E-14 5.62E-14
-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 1.36292E-13 kpt; spin; max resid(k); each band:
5.01E-15 3.19E-14 7.95E-15 8.52E-15 1.36E-13 1.08E-13 1.08E-14 8.38E-14
-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 5.65567E-14 kpt; spin; max resid(k); each band:
3.04E-14 3.12E-14 8.08E-15 2.31E-14 1.22E-14 1.22E-14 5.66E-14 5.62E-14
-1.00E-01-1.00E-01
0.5000 0.0000 -0.2500 1 1.36292E-13 kpt; spin; max resid(k); each band:
5.01E-15 3.19E-14 7.95E-15 8.52E-15 1.36E-13 1.08E-13 1.08E-14 8.38E-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= 1.86076858E+01 eigvalue= 5.32021262E-01 local= -7.23206389E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.92917684E+01 Hartree= 8.25651894E+00 xc= -1.93602600E+00
kin1= -1.97692666E+01
8,9,10: eventually, occupation + non-local contributions
edocc= 4.75479276E-01 enl0= 1.21425469E+00 enl1= 2.41119655E+00
11: eventually, PAW "on-site" Hxc contribution: epaw1= 4.93054634E-02
1-11 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.66826628E+01
12,13,14 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= 7.11557187E-01 fr.kin= 1.20402882E+01 fr.loc= -1.89488589E+00
15,16,17 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 8.47651362E-01 fr.xc= -5.12861717E-01 Ewald= 7.32916794E+00
18 Non-relaxation contributions : pseudopotential core energy
pspcore= 1.49643982E+00
19 Contribution from 1st-order change of wavefunctions overlap
eovl1 = 3.63428178E-02
Resulting in :
2DEtotal= 0.3334694065E+01 Ha. Also 2DEtotal= 0.907416402647E+02 eV
(2DErelax= -1.6682662836E+01 Ha. 2DEnonrelax= 2.0017356901E+01 Ha)
( non-var. 2DEtotal : 3.3347307719E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 2 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 1.600000E+01 and 1.600000E+01.
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 1.1047100876403 -6.550E+00 2.012E-02 1.382E+02
ETOT 2 0.72652355186984 -3.782E-01 7.481E-05 1.892E+01
ETOT 3 0.67227512054593 -5.425E-02 1.996E-05 2.024E-01
ETOT 4 0.67177225244450 -5.029E-04 2.601E-07 5.317E-03
ETOT 5 0.67176094113306 -1.131E-05 6.025E-09 3.790E-04
ETOT 6 0.67175989289462 -1.048E-06 4.764E-10 1.730E-05
ETOT 7 0.67175990019544 7.301E-09 1.501E-11 5.591E-07
ETOT 8 0.67175988909716 -1.110E-08 6.730E-13 1.808E-08
ETOT 9 0.67175989382413 4.727E-09 6.855E-14 2.569E-09
At SCF step 9 vres2 = 2.57E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 19.368E-15; max= 68.552E-15
0.0000 0.0000 0.2500 1 6.85517E-14 kpt; spin; max resid(k); each band:
5.14E-14 6.86E-14 6.61E-15 9.14E-15 2.09E-14 1.38E-14 2.74E-14 1.38E-14
-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 3.55025E-14 kpt; spin; max resid(k); each band:
1.70E-14 1.61E-14 1.76E-14 3.55E-14 6.72E-15 2.73E-14 2.29E-14 3.44E-14
-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 1.58512E-14 kpt; spin; max resid(k); each band:
9.84E-15 7.39E-15 3.85E-15 9.17E-15 3.57E-15 1.12E-14 1.49E-14 1.59E-14
-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 6.85517E-14 kpt; spin; max resid(k); each band:
5.14E-14 6.86E-14 6.61E-15 9.14E-15 2.09E-14 1.38E-14 2.74E-14 1.38E-14
-1.00E-01-1.00E-01
0.5000 0.0000 -0.2500 1 3.55025E-14 kpt; spin; max resid(k); each band:
1.70E-14 1.61E-14 1.76E-14 3.55E-14 6.72E-15 2.73E-14 2.29E-14 3.44E-14
-1.00E-01-1.00E-01
0.5000 0.5000 -0.2500 1 1.58512E-14 kpt; spin; max resid(k); each band:
9.84E-15 7.39E-15 3.85E-15 9.17E-15 3.57E-15 1.12E-14 1.49E-14 1.59E-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= 8.34784367E+00 eigvalue= -7.14032433E-04 local= -3.21292629E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -5.38365374E+00 Hartree= 2.41737640E+00 xc= -5.96619162E-01
kin1= -9.95097997E+00
8,9,10: eventually, occupation + non-local contributions
edocc= 4.80212810E-01 enl0= 4.85040481E-01 enl1= 4.27027052E-01
11: eventually, PAW "on-site" Hxc contribution: epaw1= 4.55354923E-03
1-11 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -6.98283922E+00
12,13,14 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= -6.12163248E-01 fr.kin= 5.67368773E+00 fr.loc= 3.05300096E+00
15,16,17 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 3.13279637E-01 fr.xc= 4.33321146E-02 Ewald= -8.16538085E-01
18 Non-relaxation contributions : pseudopotential core energy
pspcore= 0.00000000E+00
19 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -1.73641816E-01
Resulting in :
2DEtotal= 0.6717598938E+00 Ha. Also 2DEtotal= 0.182795163326E+02 eV
(2DErelax= -6.9828392173E+00 Ha. 2DEnonrelax= 7.6545991111E+00 Ha)
( non-var. 2DEtotal : 6.7188351297E-01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 2 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 1.600000E+01 and 1.600000E+01.
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 1.1035845853023 -6.551E+00 1.806E-02 1.382E+02
ETOT 2 0.72652554459300 -3.771E-01 7.480E-05 1.892E+01
ETOT 3 0.67224869504903 -5.428E-02 1.928E-05 2.024E-01
ETOT 4 0.67174417417308 -5.045E-04 1.876E-07 5.335E-03
ETOT 5 0.67173273907189 -1.144E-05 5.592E-09 3.341E-04
ETOT 6 0.67173182576232 -9.133E-07 2.471E-10 1.790E-05
ETOT 7 0.67173183788277 1.212E-08 2.288E-11 8.068E-07
ETOT 8 0.67173182470949 -1.317E-08 1.084E-12 4.589E-08
ETOT 9 0.67173182960808 4.899E-09 7.980E-14 6.239E-09
At SCF step 9 vres2 = 6.24E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 21.754E-15; max= 79.801E-15
0.0000 0.0000 0.2500 1 7.98011E-14 kpt; spin; max resid(k); each band:
6.40E-15 7.98E-14 1.46E-14 2.12E-14 1.15E-14 3.02E-14 1.25E-14 2.12E-14
-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 2.67676E-14 kpt; spin; max resid(k); each band:
1.50E-14 1.75E-14 1.74E-14 2.68E-14 1.80E-14 1.08E-14 2.59E-14 1.75E-14
-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 3.99771E-14 kpt; spin; max resid(k); each band:
2.60E-14 2.26E-14 3.33E-14 4.00E-14 1.16E-14 5.52E-15 2.99E-14 6.94E-15
-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 7.98011E-14 kpt; spin; max resid(k); each band:
6.40E-15 7.98E-14 1.46E-14 2.12E-14 1.15E-14 3.02E-14 1.25E-14 2.12E-14
-1.00E-01-1.00E-01
0.5000 0.0000 -0.2500 1 2.67676E-14 kpt; spin; max resid(k); each band:
1.50E-14 1.75E-14 1.74E-14 2.68E-14 1.80E-14 1.08E-14 2.59E-14 1.75E-14
-1.00E-01-1.00E-01
0.5000 0.5000 -0.2500 1 3.99771E-14 kpt; spin; max resid(k); each band:
2.60E-14 2.26E-14 3.33E-14 4.00E-14 1.16E-14 5.52E-15 2.99E-14 6.94E-15
-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= 8.34793245E+00 eigvalue= -7.16057468E-04 local= -3.21304734E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -5.38368477E+00 Hartree= 2.41742245E+00 xc= -5.96621873E-01
kin1= -9.95104539E+00
8,9,10: eventually, occupation + non-local contributions
edocc= 4.80202917E-01 enl0= 4.85109724E-01 enl1= 4.27052220E-01
11: eventually, PAW "on-site" Hxc contribution: epaw1= 4.52838677E-03
1-11 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -6.98286728E+00
12,13,14 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= -6.12163248E-01 fr.kin= 5.67368773E+00 fr.loc= 3.05300096E+00
15,16,17 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 3.13279637E-01 fr.xc= 4.33321146E-02 Ewald= -8.16538085E-01
18 Non-relaxation contributions : pseudopotential core energy
pspcore= 0.00000000E+00
19 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -1.73646290E-01
Resulting in :
2DEtotal= 0.6717318296E+00 Ha. Also 2DEtotal= 0.182787526664E+02 eV
(2DErelax= -6.9828672809E+00 Ha. 2DEnonrelax= 7.6545991105E+00 Ha)
( non-var. 2DEtotal : 6.7185580650E-01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 2 symmetries that leave the perturbation invariant.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.600000E+01 and 1.600000E+01.
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 2.4523659416056 -7.459E+00 2.109E-02 3.681E+02
ETOT 2 1.6155642258084 -8.368E-01 1.408E-04 5.592E+01
ETOT 3 1.4805018317625 -1.351E-01 5.268E-05 8.621E-01
ETOT 4 1.4787557851842 -1.746E-03 8.768E-07 2.913E-02
ETOT 5 1.4786997574869 -5.603E-05 3.621E-08 4.016E-03
ETOT 6 1.4786886063842 -1.115E-05 3.727E-09 1.301E-04
ETOT 7 1.4786884628147 -1.436E-07 1.879E-10 5.819E-06
ETOT 8 1.4786884051993 -5.762E-08 5.545E-12 2.965E-07
ETOT 9 1.4786883947579 -1.044E-08 5.469E-13 1.901E-08
ETOT 10 1.4786883977474 2.990E-09 3.093E-14 2.508E-10
At SCF step 10 vres2 = 2.51E-10 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.019E-15; max= 30.928E-15
0.0000 0.0000 0.2500 1 3.09282E-14 kpt; spin; max resid(k); each band:
1.51E-15 1.52E-15 1.26E-14 6.90E-15 1.05E-14 5.98E-15 3.09E-14 1.27E-14
-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 2.33829E-14 kpt; spin; max resid(k); each band:
5.13E-15 3.46E-15 1.49E-14 2.39E-15 2.34E-14 2.18E-14 2.89E-15 3.23E-15
-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 2.76657E-14 kpt; spin; max resid(k); each band:
6.50E-15 3.28E-15 8.76E-15 9.08E-15 2.19E-14 2.77E-14 5.12E-15 4.90E-15
-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 2.59773E-14 kpt; spin; max resid(k); each band:
3.66E-15 2.14E-14 9.54E-15 1.48E-14 2.60E-14 3.08E-15 2.21E-14 5.03E-15
-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 3.09282E-14 kpt; spin; max resid(k); each band:
1.51E-15 1.52E-15 1.26E-14 6.90E-15 1.05E-14 5.98E-15 3.09E-14 1.27E-14
-1.00E-01-1.00E-01
0.5000 0.0000 -0.2500 1 2.33829E-14 kpt; spin; max resid(k); each band:
5.13E-15 3.46E-15 1.49E-14 2.39E-15 2.34E-14 2.18E-14 2.89E-15 3.23E-15
-1.00E-01-1.00E-01
0.0000 0.5000 -0.2500 1 2.76657E-14 kpt; spin; max resid(k); each band:
6.50E-15 3.28E-15 8.76E-15 9.08E-15 2.19E-14 2.77E-14 5.12E-15 4.90E-15
-1.00E-01-1.00E-01
0.5000 0.5000 -0.2500 1 2.59773E-14 kpt; spin; max resid(k); each band:
3.66E-15 2.14E-14 9.54E-15 1.48E-14 2.60E-14 3.08E-15 2.21E-14 5.03E-15
-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= 8.74217168E+00 eigvalue= 7.83759095E-02 local= -2.95412711E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -9.98064631E+00 Hartree= 4.40249435E+00 xc= -8.71801362E-01
kin1= -9.88513868E+00
8,9,10: eventually, occupation + non-local contributions
edocc= 5.30299135E-01 enl0= 3.91972866E-01 enl1= 1.10112604E+00
11: eventually, PAW "on-site" Hxc contribution: epaw1= 1.24819318E-02
1-11 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.43279155E+00
12,13,14 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= -1.22629609E-01 fr.kin= 6.04535650E+00 fr.loc= 3.73974647E-01
15,16,17 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 5.50181232E-01 fr.xc= 3.97310290E-02 Ewald= 3.02486615E+00
18 Non-relaxation contributions : pseudopotential core energy
pspcore= 0.00000000E+00
19 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -2.70319715E-01
Resulting in :
2DEtotal= 0.1478688398E+01 Ha. Also 2DEtotal= 0.402371576004E+02 eV
(2DErelax= -8.4327915482E+00 Ha. 2DEnonrelax= 9.9114799459E+00 Ha)
( non-var. 2DEtotal : 1.4788988045E+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 12.1192482473 0.0000000000
1 1 2 1 -6.0596241236 -0.0000000000
1 1 3 1 -0.0000000000 -0.0000000000
1 1 1 2 -0.4918388792 -0.0000000000
1 1 2 2 0.2459194396 0.0000000000
1 1 3 2 -0.0000000000 -0.0000000000
1 1 1 3 4.2409779506 -0.0000000000
1 1 2 3 -2.1204889753 0.0000000000
1 1 3 3 0.0000000000 -0.0000000000
1 1 1 4 -15.8683873187 0.0000000000
1 1 2 4 7.9341936593 -0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 1 1 -6.0596241236 -0.0000000000
2 1 2 1 12.1192482473 -0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.2459194396 0.0000000000
2 1 2 2 -0.4918388792 -0.0000000000
2 1 3 2 0.0000000000 -0.0000000000
2 1 1 3 -2.1204889753 0.0000000000
2 1 2 3 4.2409779506 -0.0000000000
2 1 3 3 0.0000000000 -0.0000000000
2 1 1 4 7.9341936593 -0.0000000000
2 1 2 4 -15.8683873187 -0.0000000000
2 1 3 4 -0.0000000000 0.0000000000
3 1 1 1 -0.0000000000 -0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 57.9607480344 0.0000000000
3 1 1 2 -0.0000000000 -0.0000000000
3 1 2 2 0.0000000000 -0.0000000000
3 1 3 2 -25.6020375258 -0.0000000000
3 1 1 3 0.0000000000 -0.0000000000
3 1 2 3 0.0000000000 -0.0000000000
3 1 3 3 -69.5147743472 -0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 -0.0000000000 0.0000000000
3 1 3 4 37.1560638386 0.0000000000
1 2 1 1 -0.4918388792 0.0000000000
1 2 2 1 0.2459194396 -0.0000000000
1 2 3 1 -0.0000000000 0.0000000000
1 2 1 2 12.1192482473 0.0000000000
1 2 2 2 -6.0596241236 -0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 1 3 -15.8683873187 0.0000000000
1 2 2 3 7.9341936593 0.0000000000
1 2 3 3 -0.0000000000 0.0000000000
1 2 1 4 4.2409779506 -0.0000000000
1 2 2 4 -2.1204889753 0.0000000000
1 2 3 4 -0.0000000000 -0.0000000000
2 2 1 1 0.2459194396 -0.0000000000
2 2 2 1 -0.4918388792 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 -6.0596241236 -0.0000000000
2 2 2 2 12.1192482473 -0.0000000000
2 2 3 2 -0.0000000000 0.0000000000
2 2 1 3 7.9341936593 0.0000000000
2 2 2 3 -15.8683873187 -0.0000000000
2 2 3 3 0.0000000000 0.0000000000
2 2 1 4 -2.1204889753 0.0000000000
2 2 2 4 4.2409779506 -0.0000000000
2 2 3 4 -0.0000000000 -0.0000000000
3 2 1 1 -0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 -25.6020375258 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 -0.0000000000 0.0000000000
3 2 3 2 57.9607480344 -0.0000000000
3 2 1 3 -0.0000000000 0.0000000000
3 2 2 3 0.0000000000 0.0000000000
3 2 3 3 37.1560638386 0.0000000000
3 2 1 4 -0.0000000000 -0.0000000000
3 2 2 4 -0.0000000000 -0.0000000000
3 2 3 4 -69.5147743472 0.0000000000
1 3 1 1 4.2409779506 0.0000000000
1 3 2 1 -2.1204889753 -0.0000000000
1 3 3 1 0.0000000000 0.0000000000
1 3 1 2 -15.8683873187 -0.0000000000
1 3 2 2 7.9341936593 -0.0000000000
1 3 3 2 -0.0000000000 -0.0000000000
1 3 1 3 12.9936284770 0.0000000000
1 3 2 3 -6.4968142385 0.0000000000
1 3 3 3 -0.0000000000 0.0000000000
1 3 1 4 -1.3662191090 0.0000000000
1 3 2 4 0.6831095545 0.0000000000
1 3 3 4 0.0000000000 0.0000000000
2 3 1 1 -2.1204889753 -0.0000000000
2 3 2 1 4.2409779506 0.0000000000
2 3 3 1 0.0000000000 0.0000000000
2 3 1 2 7.9341936593 -0.0000000000
2 3 2 2 -15.8683873187 0.0000000000
2 3 3 2 0.0000000000 -0.0000000000
2 3 1 3 -6.4968142385 0.0000000000
2 3 2 3 12.9936284770 -0.0000000000
2 3 3 3 -0.0000000000 0.0000000000
2 3 1 4 0.6831095545 0.0000000000
2 3 2 4 -1.3662191090 0.0000000000
2 3 3 4 -0.0000000000 0.0000000000
3 3 1 1 0.0000000000 0.0000000000
3 3 2 1 0.0000000000 0.0000000000
3 3 3 1 -69.5147743472 0.0000000000
3 3 1 2 -0.0000000000 -0.0000000000
3 3 2 2 0.0000000000 -0.0000000000
3 3 3 2 37.1560638386 -0.0000000000
3 3 1 3 -0.0000000000 0.0000000000
3 3 2 3 -0.0000000000 0.0000000000
3 3 3 3 103.4754814137 0.0000000000
3 3 1 4 0.0000000000 0.0000000000
3 3 2 4 -0.0000000000 0.0000000000
3 3 3 4 -71.1167709051 0.0000000000
1 4 1 1 -15.8683873187 -0.0000000000
1 4 2 1 7.9341936593 0.0000000000
1 4 3 1 0.0000000000 -0.0000000000
1 4 1 2 4.2409779506 0.0000000000
1 4 2 2 -2.1204889753 -0.0000000000
1 4 3 2 -0.0000000000 0.0000000000
1 4 1 3 -1.3662191090 -0.0000000000
1 4 2 3 0.6831095545 -0.0000000000
1 4 3 3 0.0000000000 -0.0000000000
1 4 1 4 12.9936284770 -0.0000000000
1 4 2 4 -6.4968142385 0.0000000000
1 4 3 4 -0.0000000000 0.0000000000
2 4 1 1 7.9341936593 0.0000000000
2 4 2 1 -15.8683873187 0.0000000000
2 4 3 1 -0.0000000000 -0.0000000000
2 4 1 2 -2.1204889753 -0.0000000000
2 4 2 2 4.2409779506 0.0000000000
2 4 3 2 -0.0000000000 0.0000000000
2 4 1 3 0.6831095545 -0.0000000000
2 4 2 3 -1.3662191090 -0.0000000000
2 4 3 3 -0.0000000000 -0.0000000000
2 4 1 4 -6.4968142385 0.0000000000
2 4 2 4 12.9936284770 0.0000000000
2 4 3 4 0.0000000000 -0.0000000000
3 4 1 1 0.0000000000 -0.0000000000
3 4 2 1 -0.0000000000 -0.0000000000
3 4 3 1 37.1560638386 -0.0000000000
3 4 1 2 -0.0000000000 0.0000000000
3 4 2 2 -0.0000000000 0.0000000000
3 4 3 2 -69.5147743472 -0.0000000000
3 4 1 3 0.0000000000 -0.0000000000
3 4 2 3 -0.0000000000 -0.0000000000
3 4 3 3 -71.1167709051 -0.0000000000
3 4 1 4 -0.0000000000 0.0000000000
3 4 2 4 0.0000000000 -0.0000000000
3 4 3 4 103.4754814137 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 -10.7294450974 0.0000000000
1 1 2 1 5.3647225487 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
1 1 1 3 0.0000000000 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
2 1 1 1 5.3647225487 0.0000000000
2 1 2 1 -10.7294450974 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
2 1 1 3 0.0000000000 0.0000000000
2 1 2 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
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 -24.0660820348 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 0.0000000000 0.0000000000
3 1 1 3 0.0000000000 0.0000000000
3 1 2 3 0.0000000000 0.0000000000
3 1 3 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
1 2 1 1 0.0000000000 0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 -10.7294450974 0.0000000000
1 2 2 2 5.3647225487 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 1 3 0.0000000000 0.0000000000
1 2 2 3 0.0000000000 0.0000000000
1 2 3 3 0.0000000000 0.0000000000
1 2 1 4 0.0000000000 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 2 1 0.0000000000 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 5.3647225487 0.0000000000
2 2 2 2 -10.7294450974 0.0000000000
2 2 3 2 -0.0000000000 0.0000000000
2 2 1 3 0.0000000000 0.0000000000
2 2 2 3 0.0000000000 0.0000000000
2 2 3 3 0.0000000000 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 2 4 0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 0.0000000000 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 -0.0000000000 0.0000000000
3 2 3 2 -24.0660820348 0.0000000000
3 2 1 3 0.0000000000 0.0000000000
3 2 2 3 0.0000000000 0.0000000000
3 2 3 3 0.0000000000 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 3 4 0.0000000000 0.0000000000
1 3 1 1 0.0000000000 0.0000000000
1 3 2 1 0.0000000000 0.0000000000
1 3 3 1 0.0000000000 0.0000000000
1 3 1 2 0.0000000000 0.0000000000
1 3 2 2 0.0000000000 0.0000000000
1 3 3 2 0.0000000000 0.0000000000
1 3 1 3 53.9510411633 0.0000000000
1 3 2 3 -26.9755205816 0.0000000000
1 3 3 3 0.0000000000 0.0000000000
1 3 1 4 0.0000000000 0.0000000000
1 3 2 4 0.0000000000 0.0000000000
1 3 3 4 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
2 3 1 2 0.0000000000 0.0000000000
2 3 2 2 0.0000000000 0.0000000000
2 3 3 2 0.0000000000 0.0000000000
2 3 1 3 -26.9755205816 0.0000000000
2 3 2 3 53.9510411633 0.0000000000
2 3 3 3 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
3 3 1 1 0.0000000000 0.0000000000
3 3 2 1 0.0000000000 0.0000000000
3 3 3 1 0.0000000000 0.0000000000
3 3 1 2 0.0000000000 0.0000000000
3 3 2 2 0.0000000000 0.0000000000
3 3 3 2 0.0000000000 0.0000000000
3 3 1 3 0.0000000000 0.0000000000
3 3 2 3 -0.0000000000 0.0000000000
3 3 3 3 141.3190690701 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
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 2 0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 1 3 0.0000000000 0.0000000000
1 4 2 3 0.0000000000 0.0000000000
1 4 3 3 0.0000000000 0.0000000000
1 4 1 4 53.9510411633 0.0000000000
1 4 2 4 -26.9755205816 0.0000000000
1 4 3 4 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 2 0.0000000000 0.0000000000
2 4 2 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 1 3 0.0000000000 0.0000000000
2 4 2 3 0.0000000000 0.0000000000
2 4 3 3 0.0000000000 0.0000000000
2 4 1 4 -26.9755205816 0.0000000000
2 4 2 4 53.9510411633 0.0000000000
2 4 3 4 -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 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 3 2 0.0000000000 0.0000000000
3 4 1 3 0.0000000000 0.0000000000
3 4 2 3 0.0000000000 0.0000000000
3 4 3 3 0.0000000000 0.0000000000
3 4 1 4 0.0000000000 0.0000000000
3 4 2 4 -0.0000000000 0.0000000000
3 4 3 4 141.3190690701 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 20.1391705326 0.0000000000
1 1 2 1 -10.0695852663 0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 1 2 -0.0377555013 0.0000000000
1 1 2 2 0.0188777506 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
1 1 1 3 0.8669179890 0.0000000000
1 1 2 3 -0.4334589945 0.0000000000
1 1 3 3 0.0000000000 0.0000000000
1 1 1 4 -3.3203649018 0.0000000000
1 1 2 4 1.6601824509 0.0000000000
1 1 3 4 -0.0000000000 0.0000000000
2 1 1 1 -10.0695852663 0.0000000000
2 1 2 1 20.1391705326 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0188777506 0.0000000000
2 1 2 2 -0.0377555013 0.0000000000
2 1 3 2 -0.0000000000 0.0000000000
2 1 1 3 -0.4334589945 0.0000000000
2 1 2 3 0.8669179890 0.0000000000
2 1 3 3 0.0000000000 0.0000000000
2 1 1 4 1.6601824509 0.0000000000
2 1 2 4 -3.3203649018 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 1 1 -0.0000000000 0.0000000000
3 1 2 1 -0.0000000000 0.0000000000
3 1 3 1 45.6197547411 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 -1.8029756944 0.0000000000
3 1 1 3 -0.0000000000 0.0000000000
3 1 2 3 -0.0000000000 0.0000000000
3 1 3 3 -14.2783363124 0.0000000000
3 1 1 4 -0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
3 1 3 4 7.5945479775 0.0000000000
1 2 1 1 -0.0377555013 0.0000000000
1 2 2 1 0.0188777506 0.0000000000
1 2 3 1 -0.0000000000 0.0000000000
1 2 1 2 20.1391705326 0.0000000000
1 2 2 2 -10.0695852663 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 1 3 -3.3203649018 0.0000000000
1 2 2 3 1.6601824509 0.0000000000
1 2 3 3 -0.0000000000 0.0000000000
1 2 1 4 0.8669179890 0.0000000000
1 2 2 4 -0.4334589945 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 1 1 0.0188777506 0.0000000000
2 2 2 1 -0.0377555013 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 -10.0695852663 0.0000000000
2 2 2 2 20.1391705326 0.0000000000
2 2 3 2 -0.0000000000 0.0000000000
2 2 1 3 1.6601824509 0.0000000000
2 2 2 3 -3.3203649018 0.0000000000
2 2 3 3 -0.0000000000 0.0000000000
2 2 1 4 -0.4334589945 0.0000000000
2 2 2 4 0.8669179890 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 -0.0000000000 0.0000000000
3 2 3 1 -1.8029756944 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 -0.0000000000 0.0000000000
3 2 3 2 45.6197547411 0.0000000000
3 2 1 3 -0.0000000000 0.0000000000
3 2 2 3 0.0000000000 0.0000000000
3 2 3 3 7.5945479775 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 3 4 -14.2783363124 0.0000000000
1 3 1 1 0.8669179890 0.0000000000
1 3 2 1 -0.4334589945 0.0000000000
1 3 3 1 0.0000000000 0.0000000000
1 3 1 2 -3.3203649018 0.0000000000
1 3 2 2 1.6601824509 0.0000000000
1 3 3 2 0.0000000000 0.0000000000
1 3 1 3 59.7930201567 0.0000000000
1 3 2 3 -29.8965100784 0.0000000000
1 3 3 3 0.0000000000 0.0000000000
1 3 1 4 -0.4634546344 0.0000000000
1 3 2 4 0.2317273172 0.0000000000
1 3 3 4 0.0000000000 0.0000000000
2 3 1 1 -0.4334589945 0.0000000000
2 3 2 1 0.8669179890 0.0000000000
2 3 3 1 0.0000000000 0.0000000000
2 3 1 2 1.6601824509 0.0000000000
2 3 2 2 -3.3203649018 0.0000000000
2 3 3 2 0.0000000000 0.0000000000
2 3 1 3 -29.8965100784 0.0000000000
2 3 2 3 59.7930201567 0.0000000000
2 3 3 3 0.0000000000 0.0000000000
2 3 1 4 0.2317273172 0.0000000000
2 3 2 4 -0.4634546344 0.0000000000
2 3 3 4 -0.0000000000 0.0000000000
3 3 1 1 0.0000000000 0.0000000000
3 3 2 1 0.0000000000 0.0000000000
3 3 3 1 -14.2783363124 0.0000000000
3 3 1 2 -0.0000000000 0.0000000000
3 3 2 2 0.0000000000 0.0000000000
3 3 3 2 7.5945479775 0.0000000000
3 3 1 3 0.0000000000 0.0000000000
3 3 2 3 0.0000000000 0.0000000000
3 3 3 3 167.2268415722 0.0000000000
3 3 1 4 0.0000000000 0.0000000000
3 3 2 4 0.0000000000 0.0000000000
3 3 3 4 -23.2569475743 0.0000000000
1 4 1 1 -3.3203649018 0.0000000000
1 4 2 1 1.6601824509 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 1 2 0.8669179890 0.0000000000
1 4 2 2 -0.4334589945 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 1 3 -0.4634546344 0.0000000000
1 4 2 3 0.2317273172 0.0000000000
1 4 3 3 -0.0000000000 0.0000000000
1 4 1 4 59.7930201567 0.0000000000
1 4 2 4 -29.8965100784 0.0000000000
1 4 3 4 0.0000000000 0.0000000000
2 4 1 1 1.6601824509 0.0000000000
2 4 2 1 -3.3203649018 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 1 2 -0.4334589945 0.0000000000
2 4 2 2 0.8669179890 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 1 3 0.2317273172 0.0000000000
2 4 2 3 -0.4634546344 0.0000000000
2 4 3 3 0.0000000000 0.0000000000
2 4 1 4 -29.8965100784 0.0000000000
2 4 2 4 59.7930201567 0.0000000000
2 4 3 4 0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
3 4 2 1 -0.0000000000 0.0000000000
3 4 3 1 7.5945479775 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 3 2 -14.2783363124 0.0000000000
3 4 1 3 0.0000000000 0.0000000000
3 4 2 3 0.0000000000 0.0000000000
3 4 3 3 -23.2569475743 0.0000000000
3 4 1 4 0.0000000000 0.0000000000
3 4 2 4 0.0000000000 0.0000000000
3 4 3 4 167.2268415722 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 -0.3401447515 0.0000000000
1 1 2 1 0.1700723757 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 -0.0000225110 0.0000000000
1 1 2 2 0.0000112555 0.0000000000
1 1 3 2 -0.0000000000 0.0000000000
1 1 1 3 -0.0000980763 0.0000000000
1 1 2 3 0.0000490382 0.0000000000
1 1 3 3 0.0000000000 0.0000000000
1 1 1 4 0.0018209467 0.0000000000
1 1 2 4 -0.0009104734 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 1 1 0.1700723757 0.0000000000
2 1 2 1 -0.3401447515 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0000112555 0.0000000000
2 1 2 2 -0.0000225110 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
2 1 1 3 0.0000490382 0.0000000000
2 1 2 3 -0.0000980763 0.0000000000
2 1 3 3 -0.0000000000 0.0000000000
2 1 1 4 -0.0009104734 0.0000000000
2 1 2 4 0.0018209467 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 -0.9251756484 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 -0.0000728436 0.0000000000
3 1 1 3 -0.0000000000 0.0000000000
3 1 2 3 -0.0000000000 0.0000000000
3 1 3 3 0.0039476279 0.0000000000
3 1 1 4 -0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
3 1 3 4 0.0005916533 0.0000000000
1 2 1 1 -0.0000225110 0.0000000000
1 2 2 1 0.0000112555 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 -0.3401447515 0.0000000000
1 2 2 2 0.1700723757 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 1 3 0.0018209467 0.0000000000
1 2 2 3 -0.0009104734 0.0000000000
1 2 3 3 0.0000000000 0.0000000000
1 2 1 4 -0.0000980763 0.0000000000
1 2 2 4 0.0000490382 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 1 1 0.0000112555 0.0000000000
2 2 2 1 -0.0000225110 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 0.1700723757 0.0000000000
2 2 2 2 -0.3401447515 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
2 2 1 3 -0.0009104734 0.0000000000
2 2 2 3 0.0018209467 0.0000000000
2 2 3 3 0.0000000000 0.0000000000
2 2 1 4 0.0000490382 0.0000000000
2 2 2 4 -0.0000980763 0.0000000000
2 2 3 4 -0.0000000000 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 -0.0000728436 0.0000000000
3 2 1 2 -0.0000000000 0.0000000000
3 2 2 2 -0.0000000000 0.0000000000
3 2 3 2 -0.9251756484 0.0000000000
3 2 1 3 0.0000000000 0.0000000000
3 2 2 3 0.0000000000 0.0000000000
3 2 3 3 0.0005916533 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 3 4 0.0039476279 0.0000000000
1 3 1 1 -0.0000980763 0.0000000000
1 3 2 1 0.0000490382 0.0000000000
1 3 3 1 0.0000000000 0.0000000000
1 3 1 2 0.0018209467 0.0000000000
1 3 2 2 -0.0009104734 0.0000000000
1 3 3 2 0.0000000000 0.0000000000
1 3 1 3 -0.3061631104 0.0000000000
1 3 2 3 0.1530815552 0.0000000000
1 3 3 3 0.0000000000 0.0000000000
1 3 1 4 0.0000070822 0.0000000000
1 3 2 4 -0.0000035411 0.0000000000
1 3 3 4 0.0000000000 0.0000000000
2 3 1 1 0.0000490382 0.0000000000
2 3 2 1 -0.0000980763 0.0000000000
2 3 3 1 0.0000000000 0.0000000000
2 3 1 2 -0.0009104734 0.0000000000
2 3 2 2 0.0018209467 0.0000000000
2 3 3 2 0.0000000000 0.0000000000
2 3 1 3 0.1530815552 0.0000000000
2 3 2 3 -0.3061631104 0.0000000000
2 3 3 3 0.0000000000 0.0000000000
2 3 1 4 -0.0000035411 0.0000000000
2 3 2 4 0.0000070822 0.0000000000
2 3 3 4 0.0000000000 0.0000000000
3 3 1 1 0.0000000000 0.0000000000
3 3 2 1 0.0000000000 0.0000000000
3 3 3 1 0.0039476279 0.0000000000
3 3 1 2 0.0000000000 0.0000000000
3 3 2 2 0.0000000000 0.0000000000
3 3 3 2 0.0005916533 0.0000000000
3 3 1 3 0.0000000000 0.0000000000
3 3 2 3 -0.0000000000 0.0000000000
3 3 3 3 -0.8298392109 0.0000000000
3 3 1 4 -0.0000000000 0.0000000000
3 3 2 4 -0.0000000000 0.0000000000
3 3 3 4 0.0000132728 0.0000000000
1 4 1 1 0.0018209467 0.0000000000
1 4 2 1 -0.0009104734 0.0000000000
1 4 3 1 -0.0000000000 0.0000000000
1 4 1 2 -0.0000980763 0.0000000000
1 4 2 2 0.0000490382 0.0000000000
1 4 3 2 -0.0000000000 0.0000000000
1 4 1 3 0.0000070822 0.0000000000
1 4 2 3 -0.0000035411 0.0000000000
1 4 3 3 -0.0000000000 0.0000000000
1 4 1 4 -0.3061631104 0.0000000000
1 4 2 4 0.1530815552 0.0000000000
1 4 3 4 0.0000000000 0.0000000000
2 4 1 1 -0.0009104734 0.0000000000
2 4 2 1 0.0018209467 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 1 2 0.0000490382 0.0000000000
2 4 2 2 -0.0000980763 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 1 3 -0.0000035411 0.0000000000
2 4 2 3 0.0000070822 0.0000000000
2 4 3 3 -0.0000000000 0.0000000000
2 4 1 4 0.1530815552 0.0000000000
2 4 2 4 -0.3061631104 0.0000000000
2 4 3 4 0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
3 4 3 1 0.0005916533 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 -0.0000000000 0.0000000000
3 4 3 2 0.0039476279 0.0000000000
3 4 1 3 0.0000000000 0.0000000000
3 4 2 3 -0.0000000000 0.0000000000
3 4 3 3 0.0000132728 0.0000000000
3 4 1 4 0.0000000000 0.0000000000
3 4 2 4 0.0000000000 0.0000000000
3 4 3 4 -0.8298392109 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 0.1987984945 0.0000000000
1 1 2 1 -0.0993992473 0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
1 1 1 3 0.0000000000 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
2 1 1 1 -0.0993992473 0.0000000000
2 1 2 1 0.1987984945 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
2 1 1 3 0.0000000000 0.0000000000
2 1 2 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
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 -0.0000000000 0.0000000000
3 1 3 1 0.7538195060 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 0.0000000000 0.0000000000
3 1 1 3 0.0000000000 0.0000000000
3 1 2 3 0.0000000000 0.0000000000
3 1 3 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
1 2 1 1 0.0000000000 0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 0.1987984945 0.0000000000
1 2 2 2 -0.0993992473 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 1 3 0.0000000000 0.0000000000
1 2 2 3 0.0000000000 0.0000000000
1 2 3 3 0.0000000000 0.0000000000
1 2 1 4 0.0000000000 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 2 1 0.0000000000 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 -0.0993992473 0.0000000000
2 2 2 2 0.1987984945 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
2 2 1 3 0.0000000000 0.0000000000
2 2 2 3 0.0000000000 0.0000000000
2 2 3 3 0.0000000000 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 2 4 0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 0.0000000000 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 0.7538195060 0.0000000000
3 2 1 3 0.0000000000 0.0000000000
3 2 2 3 0.0000000000 0.0000000000
3 2 3 3 0.0000000000 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 3 4 0.0000000000 0.0000000000
1 3 1 1 0.0000000000 0.0000000000
1 3 2 1 0.0000000000 0.0000000000
1 3 3 1 0.0000000000 0.0000000000
1 3 1 2 0.0000000000 0.0000000000
1 3 2 2 0.0000000000 0.0000000000
1 3 3 2 0.0000000000 0.0000000000
1 3 1 3 1.9471643433 0.0000000000
1 3 2 3 -0.9735821717 0.0000000000
1 3 3 3 0.0000000000 0.0000000000
1 3 1 4 0.0000000000 0.0000000000
1 3 2 4 0.0000000000 0.0000000000
1 3 3 4 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
2 3 1 2 0.0000000000 0.0000000000
2 3 2 2 0.0000000000 0.0000000000
2 3 3 2 0.0000000000 0.0000000000
2 3 1 3 -0.9735821717 0.0000000000
2 3 2 3 1.9471643433 0.0000000000
2 3 3 3 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
3 3 1 1 0.0000000000 0.0000000000
3 3 2 1 0.0000000000 0.0000000000
3 3 3 1 0.0000000000 0.0000000000
3 3 1 2 0.0000000000 0.0000000000
3 3 2 2 0.0000000000 0.0000000000
3 3 3 2 0.0000000000 0.0000000000
3 3 1 3 0.0000000000 0.0000000000
3 3 2 3 0.0000000000 0.0000000000
3 3 3 3 5.4479420322 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
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 2 0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 1 3 0.0000000000 0.0000000000
1 4 2 3 0.0000000000 0.0000000000
1 4 3 3 0.0000000000 0.0000000000
1 4 1 4 1.9471643433 0.0000000000
1 4 2 4 -0.9735821717 0.0000000000
1 4 3 4 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 2 0.0000000000 0.0000000000
2 4 2 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 1 3 0.0000000000 0.0000000000
2 4 2 3 0.0000000000 0.0000000000
2 4 3 3 0.0000000000 0.0000000000
2 4 1 4 -0.9735821717 0.0000000000
2 4 2 4 1.9471643433 0.0000000000
2 4 3 4 -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 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 3 2 0.0000000000 0.0000000000
3 4 1 3 0.0000000000 0.0000000000
3 4 2 3 0.0000000000 0.0000000000
3 4 3 3 0.0000000000 0.0000000000
3 4 1 4 0.0000000000 0.0000000000
3 4 2 4 -0.0000000000 0.0000000000
3 4 3 4 5.4479420322 0.0000000000
Frozen wf part of the piezoelectric tensor
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 6 1 7 0.0000000000 0.0000000000
1 6 2 7 0.0000000000 0.0000000000
1 6 3 7 0.0000000000 0.0000000000
1 6 1 8 0.0000000000 0.0000000000
1 6 2 8 0.0000000000 0.0000000000
1 6 3 8 0.0000000000 0.0000000000
2 6 1 7 0.0000000000 0.0000000000
2 6 2 7 0.0000000000 0.0000000000
2 6 3 7 0.0000000000 0.0000000000
2 6 1 8 0.0000000000 0.0000000000
2 6 2 8 0.0000000000 0.0000000000
2 6 3 8 0.0000000000 0.0000000000
3 6 1 7 0.0000000000 0.0000000000
3 6 2 7 0.0000000000 0.0000000000
3 6 3 7 0.0000000000 0.0000000000
3 6 1 8 0.0000000000 0.0000000000
3 6 2 8 0.0000000000 0.0000000000
3 6 3 8 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 6 1 1 0.0000000000 0.0000000000
1 6 2 1 0.0000000000 0.0000000000
1 6 3 1 0.0000000000 0.0000000000
2 6 1 1 0.0000000000 0.0000000000
2 6 2 1 0.0000000000 0.0000000000
2 6 3 1 0.0000000000 0.0000000000
3 6 1 1 0.0000000000 0.0000000000
3 6 2 1 0.0000000000 0.0000000000
3 6 3 1 0.0000000000 0.0000000000
1 6 1 2 0.0000000000 0.0000000000
1 6 2 2 0.0000000000 0.0000000000
1 6 3 2 0.0000000000 0.0000000000
2 6 1 2 0.0000000000 0.0000000000
2 6 2 2 0.0000000000 0.0000000000
2 6 3 2 0.0000000000 0.0000000000
3 6 1 2 0.0000000000 0.0000000000
3 6 2 2 0.0000000000 0.0000000000
3 6 3 2 0.0000000000 0.0000000000
1 6 1 3 0.0000000000 0.0000000000
1 6 2 3 0.0000000000 0.0000000000
1 6 3 3 0.0000000000 0.0000000000
2 6 1 3 0.0000000000 0.0000000000
2 6 2 3 0.0000000000 0.0000000000
2 6 3 3 0.0000000000 0.0000000000
3 6 1 3 0.0000000000 0.0000000000
3 6 2 3 0.0000000000 0.0000000000
3 6 3 3 0.0000000000 0.0000000000
1 6 1 4 0.0000000000 0.0000000000
1 6 2 4 0.0000000000 0.0000000000
1 6 3 4 0.0000000000 0.0000000000
2 6 1 4 0.0000000000 0.0000000000
2 6 2 4 0.0000000000 0.0000000000
2 6 3 4 0.0000000000 0.0000000000
3 6 1 4 0.0000000000 0.0000000000
3 6 2 4 0.0000000000 0.0000000000
3 6 3 4 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 7 1 7 3.3785066745 0.0000000000
1 7 2 7 -2.6712256206 0.0000000000
1 7 3 7 -6.4033728220 0.0000000000
1 7 1 8 0.0000000000 0.0000000000
1 7 2 8 -0.0000000000 0.0000000000
1 7 3 8 0.0000000000 0.0000000000
2 7 1 7 -2.6712256206 0.0000000000
2 7 2 7 3.3785066745 0.0000000000
2 7 3 7 -6.4033728220 0.0000000000
2 7 1 8 -0.0000000000 0.0000000000
2 7 2 8 0.0000000000 0.0000000000
2 7 3 8 0.0000000000 0.0000000000
3 7 1 7 -6.4033728220 0.0000000000
3 7 2 7 -6.4033728220 0.0000000000
3 7 3 7 7.3291679376 0.0000000000
3 7 1 8 -0.0000000000 0.0000000000
3 7 2 8 0.0000000000 0.0000000000
3 7 3 8 0.0000000000 0.0000000000
1 8 1 7 0.0000000000 0.0000000000
1 8 2 7 -0.0000000000 0.0000000000
1 8 3 7 -0.0000000000 0.0000000000
1 8 1 8 -0.8165380848 0.0000000000
1 8 2 8 0.0000000000 0.0000000000
1 8 3 8 0.0000000000 0.0000000000
2 8 1 7 -0.0000000000 0.0000000000
2 8 2 7 0.0000000000 0.0000000000
2 8 3 7 0.0000000000 0.0000000000
2 8 1 8 0.0000000000 0.0000000000
2 8 2 8 -0.8165380848 0.0000000000
2 8 3 8 -0.0000000000 0.0000000000
3 8 1 7 0.0000000000 0.0000000000
3 8 2 7 0.0000000000 0.0000000000
3 8 3 7 0.0000000000 0.0000000000
3 8 1 8 0.0000000000 0.0000000000
3 8 2 8 -0.0000000000 0.0000000000
3 8 3 8 3.0248661475 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 7 -7.5855998869 0.0000000000
1 1 2 7 7.5855998869 0.0000000000
1 1 3 7 -0.0000000000 0.0000000000
1 1 1 8 2.7337747046 0.0000000000
1 1 2 8 4.7350366848 0.0000000000
1 1 3 8 4.3795481367 0.0000000000
2 1 1 7 7.5855998869 0.0000000000
2 1 2 7 -7.5855998869 0.0000000000
2 1 3 7 0.0000000000 0.0000000000
2 1 1 8 2.7337747046 0.0000000000
2 1 2 8 -4.7350366848 0.0000000000
2 1 3 8 4.3795481367 0.0000000000
3 1 1 7 9.0198866084 0.0000000000
3 1 2 7 9.0198866084 0.0000000000
3 1 3 7 -17.9242195634 0.0000000000
3 1 1 8 -0.0000000000 0.0000000000
3 1 2 8 -0.0000000000 0.0000000000
3 1 3 8 -0.0000000000 0.0000000000
1 2 1 7 7.5855998869 0.0000000000
1 2 2 7 -7.5855998869 0.0000000000
1 2 3 7 0.0000000000 0.0000000000
1 2 1 8 2.7337747046 0.0000000000
1 2 2 8 4.7350366848 0.0000000000
1 2 3 8 -4.3795481367 0.0000000000
2 2 1 7 -7.5855998869 0.0000000000
2 2 2 7 7.5855998869 0.0000000000
2 2 3 7 -0.0000000000 0.0000000000
2 2 1 8 2.7337747046 0.0000000000
2 2 2 8 -4.7350366848 0.0000000000
2 2 3 8 -4.3795481367 0.0000000000
3 2 1 7 9.0198866084 0.0000000000
3 2 2 7 9.0198866084 0.0000000000
3 2 3 7 -17.9242195634 0.0000000000
3 2 1 8 -0.0000000000 0.0000000000
3 2 2 8 -0.0000000000 0.0000000000
3 2 3 8 -0.0000000000 0.0000000000
1 3 1 7 -8.2329285367 0.0000000000
1 3 2 7 8.2329285367 0.0000000000
1 3 3 7 -0.0000000000 0.0000000000
1 3 1 8 -2.7337747046 0.0000000000
1 3 2 8 -4.7350366848 0.0000000000
1 3 3 8 4.7532835069 0.0000000000
2 3 1 7 8.2329285367 0.0000000000
2 3 2 7 -8.2329285367 0.0000000000
2 3 3 7 -0.0000000000 0.0000000000
2 3 1 8 -2.7337747046 0.0000000000
2 3 2 8 4.7350366848 0.0000000000
2 3 3 8 4.7532835069 0.0000000000
3 3 1 7 -9.0198866084 0.0000000000
3 3 2 7 -9.0198866084 0.0000000000
3 3 3 7 17.9242195634 0.0000000000
3 3 1 8 -0.0000000000 0.0000000000
3 3 2 8 0.0000000000 0.0000000000
3 3 3 8 0.0000000000 0.0000000000
1 4 1 7 8.2329285367 0.0000000000
1 4 2 7 -8.2329285367 0.0000000000
1 4 3 7 0.0000000000 0.0000000000
1 4 1 8 -2.7337747046 0.0000000000
1 4 2 8 -4.7350366848 0.0000000000
1 4 3 8 -4.7532835069 0.0000000000
2 4 1 7 -8.2329285367 0.0000000000
2 4 2 7 8.2329285367 0.0000000000
2 4 3 7 -0.0000000000 0.0000000000
2 4 1 8 -2.7337747046 0.0000000000
2 4 2 8 4.7350366848 0.0000000000
2 4 3 8 -4.7532835069 0.0000000000
3 4 1 7 -9.0198866084 0.0000000000
3 4 2 7 -9.0198866084 0.0000000000
3 4 3 7 17.9242195634 0.0000000000
3 4 1 8 0.0000000000 0.0000000000
3 4 2 8 0.0000000000 0.0000000000
3 4 3 8 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 7 1 7 1.1695233798 0.0000000000
1 7 2 7 0.4215740858 0.0000000000
1 7 3 7 2.9799999907 0.0000000000
1 7 1 8 -0.0000000000 0.0000000000
1 7 2 8 -0.0000000000 0.0000000000
1 7 3 8 0.0000000000 0.0000000000
2 7 1 7 0.4215740858 0.0000000000
2 7 2 7 1.1695233798 0.0000000000
2 7 3 7 2.9799999907 0.0000000000
2 7 1 8 -0.0000000000 0.0000000000
2 7 2 8 0.0000000000 0.0000000000
2 7 3 8 -0.0000000000 0.0000000000
3 7 1 7 2.9799999907 0.0000000000
3 7 2 7 2.9799999907 0.0000000000
3 7 3 7 -1.8948858913 0.0000000000
3 7 1 8 -0.0000000000 0.0000000000
3 7 2 8 0.0000000000 0.0000000000
3 7 3 8 0.0000000000 0.0000000000
1 8 1 7 -0.0000000000 0.0000000000
1 8 2 7 -0.0000000000 0.0000000000
1 8 3 7 -0.0000000000 0.0000000000
1 8 1 8 3.0530009617 0.0000000000
1 8 2 8 -0.0000000000 0.0000000000
1 8 3 8 0.0000000000 0.0000000000
2 8 1 7 -0.0000000000 0.0000000000
2 8 2 7 0.0000000000 0.0000000000
2 8 3 7 0.0000000000 0.0000000000
2 8 1 8 -0.0000000000 0.0000000000
2 8 2 8 3.0530009617 0.0000000000
2 8 3 8 -0.0000000000 0.0000000000
3 8 1 7 0.0000000000 0.0000000000
3 8 2 7 -0.0000000000 0.0000000000
3 8 3 7 0.0000000000 0.0000000000
3 8 1 8 0.0000000000 0.0000000000
3 8 2 8 -0.0000000000 0.0000000000
3 8 3 8 0.3739746470 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 7 5.0548715181 0.0000000000
1 1 2 7 -5.0548715181 0.0000000000
1 1 3 7 0.0000000000 0.0000000000
1 1 1 8 -1.7780364555 0.0000000000
1 1 2 8 -3.0796494787 0.0000000000
1 1 3 8 -2.9184314317 0.0000000000
2 1 1 7 -5.0548715181 0.0000000000
2 1 2 7 5.0548715181 0.0000000000
2 1 3 7 0.0000000000 0.0000000000
2 1 1 8 -1.7780364555 0.0000000000
2 1 2 8 3.0796494787 0.0000000000
2 1 3 8 -2.9184314317 0.0000000000
3 1 1 7 -5.5535199498 0.0000000000
3 1 2 7 -5.5535199498 0.0000000000
3 1 3 7 11.2728172007 0.0000000000
3 1 1 8 0.0000000000 0.0000000000
3 1 2 8 -0.0000000000 0.0000000000
3 1 3 8 -0.0000000000 0.0000000000
1 2 1 7 -5.0548715181 0.0000000000
1 2 2 7 5.0548715181 0.0000000000
1 2 3 7 -0.0000000000 0.0000000000
1 2 1 8 -1.7780364555 0.0000000000
1 2 2 8 -3.0796494787 0.0000000000
1 2 3 8 2.9184314317 0.0000000000
2 2 1 7 5.0548715181 0.0000000000
2 2 2 7 -5.0548715181 0.0000000000
2 2 3 7 0.0000000000 0.0000000000
2 2 1 8 -1.7780364555 0.0000000000
2 2 2 8 3.0796494787 0.0000000000
2 2 3 8 2.9184314317 0.0000000000
3 2 1 7 -5.5535199498 0.0000000000
3 2 2 7 -5.5535199498 0.0000000000
3 2 3 7 11.2728172007 0.0000000000
3 2 1 8 0.0000000000 0.0000000000
3 2 2 8 0.0000000000 0.0000000000
3 2 3 8 0.0000000000 0.0000000000
1 3 1 7 3.4274351772 0.0000000000
1 3 2 7 -3.4274351772 0.0000000000
1 3 3 7 0.0000000000 0.0000000000
1 3 1 8 0.9522598778 0.0000000000
1 3 2 8 1.6493624903 0.0000000000
1 3 3 8 -1.9788306222 0.0000000000
2 3 1 7 -3.4274351772 0.0000000000
2 3 2 7 3.4274351772 0.0000000000
2 3 3 7 0.0000000000 0.0000000000
2 3 1 8 0.9522598778 0.0000000000
2 3 2 8 -1.6493624903 0.0000000000
2 3 3 8 -1.9788306222 0.0000000000
3 3 1 7 3.1460542877 0.0000000000
3 3 2 7 3.1460542877 0.0000000000
3 3 3 7 -6.0160188955 0.0000000000
3 3 1 8 -0.0000000000 0.0000000000
3 3 2 8 0.0000000000 0.0000000000
3 3 3 8 0.0000000000 0.0000000000
1 4 1 7 -3.4274351772 0.0000000000
1 4 2 7 3.4274351772 0.0000000000
1 4 3 7 -0.0000000000 0.0000000000
1 4 1 8 0.9522598778 0.0000000000
1 4 2 8 1.6493624903 0.0000000000
1 4 3 8 1.9788306222 0.0000000000
2 4 1 7 3.4274351772 0.0000000000
2 4 2 7 -3.4274351772 0.0000000000
2 4 3 7 0.0000000000 0.0000000000
2 4 1 8 0.9522598778 0.0000000000
2 4 2 8 -1.6493624903 0.0000000000
2 4 3 8 1.9788306222 0.0000000000
3 4 1 7 3.1460542877 0.0000000000
3 4 2 7 3.1460542877 0.0000000000
3 4 3 7 -6.0160188955 0.0000000000
3 4 1 8 -0.0000000000 0.0000000000
3 4 2 8 -0.0000000000 0.0000000000
3 4 3 8 -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 7 1 7 0.5812475828 0.0000000000
1 7 2 7 -0.5191148802 0.0000000000
1 7 3 7 -0.6637599424 0.0000000000
1 7 1 8 0.0000000000 0.0000000000
1 7 2 8 -0.0000000000 0.0000000000
1 7 3 8 -0.0000000000 0.0000000000
2 7 1 7 -0.5191148802 0.0000000000
2 7 2 7 0.5812475828 0.0000000000
2 7 3 7 -0.6637599424 0.0000000000
2 7 1 8 0.0000000000 0.0000000000
2 7 2 8 -0.0000000000 0.0000000000
2 7 3 8 -0.0000000000 0.0000000000
3 7 1 7 -0.6637599424 0.0000000000
3 7 2 7 -0.6637599424 0.0000000000
3 7 3 7 0.8476513620 0.0000000000
3 7 1 8 -0.0000000000 0.0000000000
3 7 2 8 -0.0000000000 0.0000000000
3 7 3 8 -0.0000000000 0.0000000000
1 8 1 7 0.0000000000 0.0000000000
1 8 2 7 0.0000000000 0.0000000000
1 8 3 7 -0.0000000000 0.0000000000
1 8 1 8 0.3132796366 0.0000000000
1 8 2 8 0.0000000000 0.0000000000
1 8 3 8 0.0000000000 0.0000000000
2 8 1 7 -0.0000000000 0.0000000000
2 8 2 7 -0.0000000000 0.0000000000
2 8 3 7 -0.0000000000 0.0000000000
2 8 1 8 0.0000000000 0.0000000000
2 8 2 8 0.3132796366 0.0000000000
2 8 3 8 -0.0000000000 0.0000000000
3 8 1 7 -0.0000000000 0.0000000000
3 8 2 7 -0.0000000000 0.0000000000
3 8 3 7 -0.0000000000 0.0000000000
3 8 1 8 0.0000000000 0.0000000000
3 8 2 8 -0.0000000000 0.0000000000
3 8 3 8 0.5501812315 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 7 -1.4319256001 0.0000000000
1 1 2 7 1.4319256000 0.0000000000
1 1 3 7 -0.0000000002 0.0000000000
1 1 1 8 0.5328911143 0.0000000000
1 1 2 8 0.9229944849 0.0000000000
1 1 3 8 0.8267226308 0.0000000000
2 1 1 7 1.4319256000 0.0000000000
2 1 2 7 -1.4319256000 0.0000000000
2 1 3 7 0.0000000001 0.0000000000
2 1 1 8 0.5328911143 0.0000000000
2 1 2 8 -0.9229944849 0.0000000000
2 1 3 8 0.8267226307 0.0000000000
3 1 1 7 1.3602295270 0.0000000000
3 1 2 7 1.3602295270 0.0000000000
3 1 3 7 -3.4955509179 0.0000000000
3 1 1 8 0.0000000001 0.0000000000
3 1 2 8 0.0000000002 0.0000000000
3 1 3 8 -0.0000000000 0.0000000000
1 2 1 7 1.4319256001 0.0000000000
1 2 2 7 -1.4319256000 0.0000000000
1 2 3 7 0.0000000002 0.0000000000
1 2 1 8 0.5328911143 0.0000000000
1 2 2 8 0.9229944849 0.0000000000
1 2 3 8 -0.8267226308 0.0000000000
2 2 1 7 -1.4319256000 0.0000000000
2 2 2 7 1.4319256000 0.0000000000
2 2 3 7 -0.0000000001 0.0000000000
2 2 1 8 0.5328911143 0.0000000000
2 2 2 8 -0.9229944849 0.0000000000
2 2 3 8 -0.8267226308 0.0000000000
3 2 1 7 1.3602295270 0.0000000000
3 2 2 7 1.3602295270 0.0000000000
3 2 3 7 -3.4955509179 0.0000000000
3 2 1 8 -0.0000000001 0.0000000000
3 2 2 8 -0.0000000002 0.0000000000
3 2 3 8 -0.0000000000 0.0000000000
1 3 1 7 -1.3445764518 0.0000000000
1 3 2 7 1.3445764518 0.0000000000
1 3 3 7 -0.0000000000 0.0000000000
1 3 1 8 -0.4325791530 0.0000000000
1 3 2 8 -0.7492490713 0.0000000000
1 3 3 8 0.7762915764 0.0000000000
2 3 1 7 1.3445764518 0.0000000000
2 3 2 7 -1.3445764518 0.0000000000
2 3 3 7 0.0000000000 0.0000000000
2 3 1 8 -0.4325791530 0.0000000000
2 3 2 8 0.7492490713 0.0000000000
2 3 3 8 0.7762915764 0.0000000000
3 3 1 7 -1.3872651641 0.0000000000
3 3 2 7 -1.3872651641 0.0000000000
3 3 3 7 2.9340022019 0.0000000000
3 3 1 8 0.0000000000 0.0000000000
3 3 2 8 -0.0000000000 0.0000000000
3 3 3 8 0.0000000000 0.0000000000
1 4 1 7 1.3445764518 0.0000000000
1 4 2 7 -1.3445764518 0.0000000000
1 4 3 7 -0.0000000000 0.0000000000
1 4 1 8 -0.4325791530 0.0000000000
1 4 2 8 -0.7492490713 0.0000000000
1 4 3 8 -0.7762915764 0.0000000000
2 4 1 7 -1.3445764518 0.0000000000
2 4 2 7 1.3445764518 0.0000000000
2 4 3 7 -0.0000000000 0.0000000000
2 4 1 8 -0.4325791530 0.0000000000
2 4 2 8 0.7492490713 0.0000000000
2 4 3 8 -0.7762915764 0.0000000000
3 4 1 7 -1.3872651640 0.0000000000
3 4 2 7 -1.3872651641 0.0000000000
3 4 3 7 2.9340022019 0.0000000000
3 4 1 8 -0.0000000000 0.0000000000
3 4 2 8 0.0000000000 0.0000000000
3 4 3 8 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 7 1 7 -0.5114595506 0.0000000000
1 7 2 7 -0.5909216086 0.0000000000
1 7 3 7 -0.5881875402 0.0000000000
1 7 1 8 0.0000000000 0.0000000000
1 7 2 8 0.0000000000 0.0000000000
1 7 3 8 0.0000000000 0.0000000000
2 7 1 7 -0.5909216086 0.0000000000
2 7 2 7 -0.5114595506 0.0000000000
2 7 3 7 -0.5881875402 0.0000000000
2 7 1 8 -0.0000000000 0.0000000000
2 7 2 8 0.0000000000 0.0000000000
2 7 3 8 0.0000000000 0.0000000000
3 7 1 7 -0.5878018248 0.0000000000
3 7 2 7 -0.5878018248 0.0000000000
3 7 3 7 -0.5128617171 0.0000000000
3 7 1 8 -0.0000000000 0.0000000000
3 7 2 8 -0.0000000000 0.0000000000
3 7 3 8 -0.0000000000 0.0000000000
1 8 1 7 0.0000000000 0.0000000000
1 8 2 7 -0.0000000000 0.0000000000
1 8 3 7 -0.0000000000 0.0000000000
1 8 1 8 0.0433321146 0.0000000000
1 8 2 8 -0.0000000000 0.0000000000
1 8 3 8 0.0000000000 0.0000000000
2 8 1 7 0.0000000000 0.0000000000
2 8 2 7 0.0000000000 0.0000000000
2 8 3 7 -0.0000000000 0.0000000000
2 8 1 8 -0.0000000000 0.0000000000
2 8 2 8 0.0433321146 0.0000000000
2 8 3 8 0.0000000000 0.0000000000
3 8 1 7 0.0000000000 0.0000000000
3 8 2 7 0.0000000000 0.0000000000
3 8 3 7 -0.0000000000 0.0000000000
3 8 1 8 -0.0000000000 0.0000000000
3 8 2 8 0.0000000000 0.0000000000
3 8 3 8 0.0397310290 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 7 0.0373694049 0.0000000000
1 1 2 7 -0.0373694049 0.0000000000
1 1 3 7 -0.0000000000 0.0000000000
1 1 1 8 -0.0146867267 0.0000000000
1 1 2 8 -0.0254381568 0.0000000000
1 1 3 8 -0.0215752360 0.0000000000
2 1 1 7 -0.0373694049 0.0000000000
2 1 2 7 0.0373694049 0.0000000000
2 1 3 7 -0.0000000000 0.0000000000
2 1 1 8 -0.0146867267 0.0000000000
2 1 2 8 0.0254381568 0.0000000000
2 1 3 8 -0.0215752360 0.0000000000
3 1 1 7 -0.0424578055 0.0000000000
3 1 2 7 -0.0424578055 0.0000000000
3 1 3 7 0.0843304218 0.0000000000
3 1 1 8 -0.0000000000 0.0000000000
3 1 2 8 -0.0000000000 0.0000000000
3 1 3 8 0.0000000000 0.0000000000
1 2 1 7 -0.0373694049 0.0000000000
1 2 2 7 0.0373694049 0.0000000000
1 2 3 7 -0.0000000000 0.0000000000
1 2 1 8 -0.0146867267 0.0000000000
1 2 2 8 -0.0254381568 0.0000000000
1 2 3 8 0.0215752360 0.0000000000
2 2 1 7 0.0373694049 0.0000000000
2 2 2 7 -0.0373694049 0.0000000000
2 2 3 7 0.0000000000 0.0000000000
2 2 1 8 -0.0146867267 0.0000000000
2 2 2 8 0.0254381568 0.0000000000
2 2 3 8 0.0215752360 0.0000000000
3 2 1 7 -0.0424578055 0.0000000000
3 2 2 7 -0.0424578055 0.0000000000
3 2 3 7 0.0843304218 0.0000000000
3 2 1 8 0.0000000000 0.0000000000
3 2 2 8 -0.0000000000 0.0000000000
3 2 3 8 0.0000000000 0.0000000000
1 3 1 7 0.0355986324 0.0000000000
1 3 2 7 -0.0355986324 0.0000000000
1 3 3 7 -0.0000000000 0.0000000000
1 3 1 8 0.0146539072 0.0000000000
1 3 2 8 0.0253813118 0.0000000000
1 3 3 8 -0.0205528800 0.0000000000
2 3 1 7 -0.0355986324 0.0000000000
2 3 2 7 0.0355986324 0.0000000000
2 3 3 7 0.0000000000 0.0000000000
2 3 1 8 0.0146539072 0.0000000000
2 3 2 8 -0.0253813118 0.0000000000
2 3 3 8 -0.0205528800 0.0000000000
3 3 1 7 0.0459806969 0.0000000000
3 3 2 7 0.0459806969 0.0000000000
3 3 3 7 -0.0839898142 0.0000000000
3 3 1 8 0.0000000000 0.0000000000
3 3 2 8 -0.0000000000 0.0000000000
3 3 3 8 0.0000000000 0.0000000000
1 4 1 7 -0.0355986324 0.0000000000
1 4 2 7 0.0355986324 0.0000000000
1 4 3 7 -0.0000000000 0.0000000000
1 4 1 8 0.0146539072 0.0000000000
1 4 2 8 0.0253813118 0.0000000000
1 4 3 8 0.0205528800 0.0000000000
2 4 1 7 0.0355986324 0.0000000000
2 4 2 7 -0.0355986324 0.0000000000
2 4 3 7 -0.0000000000 0.0000000000
2 4 1 8 0.0146539072 0.0000000000
2 4 2 8 -0.0253813118 0.0000000000
2 4 3 8 0.0205528800 0.0000000000
3 4 1 7 0.0459806969 0.0000000000
3 4 2 7 0.0459806969 0.0000000000
3 4 3 7 -0.0839898142 0.0000000000
3 4 1 8 -0.0000000000 0.0000000000
3 4 2 8 -0.0000000000 0.0000000000
3 4 3 8 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 7 1 7 13.2676103764 0.0000000000
1 7 2 7 1.1768973773 0.0000000000
1 7 3 7 0.9522905079 0.0000000000
1 7 1 8 0.0000000000 0.0000000000
1 7 2 8 -0.0000000000 0.0000000000
1 7 3 8 -0.0000000003 0.0000000000
2 7 1 7 1.1768973773 0.0000000000
2 7 2 7 13.2676103792 0.0000000000
2 7 3 7 0.9522905085 0.0000000000
2 7 1 8 0.0000000000 0.0000000000
2 7 2 8 -0.0000000000 0.0000000000
2 7 3 8 0.0000000001 0.0000000000
3 7 1 7 0.9522905079 0.0000000000
3 7 2 7 0.9522905085 0.0000000000
3 7 3 7 12.0402881988 0.0000000000
3 7 1 8 0.0000000000 0.0000000000
3 7 2 8 -0.0000000000 0.0000000000
3 7 3 8 0.0000000001 0.0000000000
1 8 1 7 0.0000000000 0.0000000000
1 8 2 7 0.0000000000 0.0000000000
1 8 3 7 0.0000000000 0.0000000000
1 8 1 8 5.6736877312 0.0000000000
1 8 2 8 0.0000000001 0.0000000000
1 8 3 8 -0.0000000000 0.0000000000
2 8 1 7 -0.0000000000 0.0000000000
2 8 2 7 -0.0000000000 0.0000000000
2 8 3 7 -0.0000000000 0.0000000000
2 8 1 8 0.0000000001 0.0000000000
2 8 2 8 5.6736877306 0.0000000000
2 8 3 8 0.0000000000 0.0000000000
3 8 1 7 -0.0000000003 0.0000000000
3 8 2 7 0.0000000001 0.0000000000
3 8 3 7 0.0000000001 0.0000000000
3 8 1 8 -0.0000000000 0.0000000000
3 8 2 8 0.0000000000 0.0000000000
3 8 3 8 6.0453565002 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 7 1 7 0.1448804810 0.0000000000
1 7 2 7 0.3901396998 0.0000000000
1 7 3 7 -0.0222508716 0.0000000000
1 7 1 8 -0.0000000000 0.0000000000
1 7 2 8 0.0000000000 0.0000000000
1 7 3 8 -0.0000000000 0.0000000000
2 7 1 7 0.3901396998 0.0000000000
2 7 2 7 0.1448804810 0.0000000000
2 7 3 7 -0.0222508716 0.0000000000
2 7 1 8 -0.0000000000 0.0000000000
2 7 2 8 0.0000000000 0.0000000000
2 7 3 8 0.0000000000 0.0000000000
3 7 1 7 -0.0222508716 0.0000000000
3 7 2 7 -0.0222508716 0.0000000000
3 7 3 7 0.7115571874 0.0000000000
3 7 1 8 0.0000000000 0.0000000000
3 7 2 8 -0.0000000000 0.0000000000
3 7 3 8 0.0000000000 0.0000000000
1 8 1 7 -0.0000000000 0.0000000000
1 8 2 7 -0.0000000000 0.0000000000
1 8 3 7 0.0000000000 0.0000000000
1 8 1 8 -0.6121632483 0.0000000000
1 8 2 8 0.0000000000 0.0000000000
1 8 3 8 0.0000000000 0.0000000000
2 8 1 7 0.0000000000 0.0000000000
2 8 2 7 0.0000000000 0.0000000000
2 8 3 7 -0.0000000000 0.0000000000
2 8 1 8 0.0000000000 0.0000000000
2 8 2 8 -0.6121632483 0.0000000000
2 8 3 8 0.0000000000 0.0000000000
3 8 1 7 -0.0000000000 0.0000000000
3 8 2 7 0.0000000000 0.0000000000
3 8 3 7 0.0000000000 0.0000000000
3 8 1 8 0.0000000000 0.0000000000
3 8 2 8 0.0000000000 0.0000000000
3 8 3 8 -0.1226296094 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 7 1 7 1.4964398239 0.0000000000
1 7 2 7 1.4964398239 0.0000000000
1 7 3 7 1.4964398239 0.0000000000
1 7 1 8 0.0000000000 0.0000000000
1 7 2 8 0.0000000000 0.0000000000
1 7 3 8 0.0000000000 0.0000000000
2 7 1 7 1.4964398239 0.0000000000
2 7 2 7 1.4964398239 0.0000000000
2 7 3 7 1.4964398239 0.0000000000
2 7 1 8 0.0000000000 0.0000000000
2 7 2 8 0.0000000000 0.0000000000
2 7 3 8 0.0000000000 0.0000000000
3 7 1 7 1.4964398239 0.0000000000
3 7 2 7 1.4964398239 0.0000000000
3 7 3 7 1.4964398239 0.0000000000
3 7 1 8 0.0000000000 0.0000000000
3 7 2 8 0.0000000000 0.0000000000
3 7 3 8 0.0000000000 0.0000000000
1 8 1 7 0.0000000000 0.0000000000
1 8 2 7 0.0000000000 0.0000000000
1 8 3 7 0.0000000000 0.0000000000
1 8 1 8 0.0000000000 0.0000000000
1 8 2 8 0.0000000000 0.0000000000
1 8 3 8 0.0000000000 0.0000000000
2 8 1 7 0.0000000000 0.0000000000
2 8 2 7 0.0000000000 0.0000000000
2 8 3 7 0.0000000000 0.0000000000
2 8 1 8 0.0000000000 0.0000000000
2 8 2 8 0.0000000000 0.0000000000
2 8 3 8 0.0000000000 0.0000000000
3 8 1 7 0.0000000000 0.0000000000
3 8 2 7 0.0000000000 0.0000000000
3 8 3 7 0.0000000000 0.0000000000
3 8 1 8 0.0000000000 0.0000000000
3 8 2 8 0.0000000000 0.0000000000
3 8 3 8 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 -12.2428725803 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
1 1 1 3 -6.1750890459 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 7 5.4215877202 0.0000000000
1 1 2 7 -5.4215876113 0.0000000000
1 1 3 7 0.0000000000 0.0000000000
1 1 1 8 -1.9223873551 0.0000000000
1 1 2 8 -3.3303284803 0.0000000000
1 1 3 8 -3.1300430080 0.0000000000
2 1 1 1 6.1213482524 0.0000000000
2 1 2 1 0.0000000000 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
2 1 1 3 3.0875629950 0.0000000000
2 1 2 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 7 -5.4215877202 0.0000000000
2 1 2 7 5.4215876113 0.0000000000
2 1 3 7 -0.0000000000 0.0000000000
2 1 1 8 -1.9223873551 0.0000000000
2 1 2 8 3.3303284803 0.0000000000
2 1 3 8 -3.1300430232 0.0000000000
3 1 1 1 0.0000000013 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 -54.8712989409 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 0.0000000000 0.0000000000
3 1 1 3 -0.0000000065 0.0000000000
3 1 2 3 0.0000000000 0.0000000000
3 1 3 3 95.0327768124 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 7 -7.2133245962 0.0000000000
3 1 2 7 -7.2133243662 0.0000000000
3 1 3 7 13.6941515009 0.0000000000
3 1 1 8 -0.0000000000 0.0000000000
3 1 2 8 -0.0000067503 0.0000000000
3 1 3 8 -0.0000001181 0.0000000000
1 2 1 1 1.0836409052 0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 -0.0000000000 0.0000000000
1 2 1 2 0.0000000000 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 1 3 23.6598428529 0.0000000000
1 2 2 3 0.0000000000 0.0000000000
1 2 3 3 0.0000000000 0.0000000000
1 2 1 4 0.0000000000 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
1 2 1 7 -5.4215877202 0.0000000000
1 2 2 7 5.4215876113 0.0000000000
1 2 3 7 -0.0000000000 0.0000000000
1 2 1 8 -1.9223873551 0.0000000000
1 2 2 8 -3.3303284803 0.0000000000
1 2 3 8 3.1300430080 0.0000000000
2 2 1 1 -0.5418091145 0.0000000000
2 2 2 1 0.0000000000 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 0.0000000000 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
2 2 1 3 -11.8298574079 0.0000000000
2 2 2 3 0.0000000000 0.0000000000
2 2 3 3 -0.0000000000 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 2 4 0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
2 2 1 7 5.4215877202 0.0000000000
2 2 2 7 -5.4215876113 0.0000000000
2 2 3 7 0.0000000000 0.0000000000
2 2 1 8 -1.9223873551 0.0000000000
2 2 2 8 3.3303284803 0.0000000000
2 2 3 8 3.1300430232 0.0000000000
3 2 1 1 -0.0000000002 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 22.3453409860 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 0.0000000000 0.0000000000
3 2 1 3 0.0000000136 0.0000000000
3 2 2 3 0.0000000000 0.0000000000
3 2 3 3 -50.2490777107 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 3 4 0.0000000000 0.0000000000
3 2 1 7 -7.2133245962 0.0000000000
3 2 2 7 -7.2133243662 0.0000000000
3 2 3 7 13.6941515009 0.0000000000
3 2 1 8 -0.0000000000 0.0000000000
3 2 2 8 0.0000067503 0.0000000000
3 2 3 8 -0.0000001181 0.0000000000
1 3 1 1 -3.8297148112 0.0000000000
1 3 2 1 0.0000000000 0.0000000000
1 3 3 1 -0.0000000000 0.0000000000
1 3 1 2 0.0000000000 0.0000000000
1 3 2 2 0.0000000000 0.0000000000
1 3 3 2 0.0000000000 0.0000000000
1 3 1 3 -89.0736263983 0.0000000000
1 3 2 3 0.0000000000 0.0000000000
1 3 3 3 0.0000000000 0.0000000000
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 7 3.1874821879 0.0000000000
1 3 2 7 -3.1874818464 0.0000000000
1 3 3 7 -0.0000000000 0.0000000000
1 3 1 8 1.1666896268 0.0000000000
1 3 2 8 2.0207004635 0.0000000000
1 3 3 8 -1.8402549262 0.0000000000
2 3 1 1 1.9148263585 0.0000000000
2 3 2 1 0.0000000000 0.0000000000
2 3 3 1 -0.0000000000 0.0000000000
2 3 1 2 0.0000000000 0.0000000000
2 3 2 2 0.0000000000 0.0000000000
2 3 3 2 0.0000000000 0.0000000000
2 3 1 3 44.5366818778 0.0000000000
2 3 2 3 0.0000000000 0.0000000000
2 3 3 3 -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 7 -3.1874821879 0.0000000000
2 3 2 7 3.1874818464 0.0000000000
2 3 3 7 -0.0000000000 0.0000000000
2 3 1 8 1.1666896268 0.0000000000
2 3 2 8 -2.0207004635 0.0000000000
2 3 3 8 -1.8402550305 0.0000000000
3 3 1 1 -0.0000000048 0.0000000000
3 3 2 1 0.0000000000 0.0000000000
3 3 3 1 60.6511447878 0.0000000000
3 3 1 2 0.0000000000 0.0000000000
3 3 2 2 0.0000000000 0.0000000000
3 3 3 2 0.0000000000 0.0000000000
3 3 1 3 0.0000000345 0.0000000000
3 3 2 3 0.0000000000 0.0000000000
3 3 3 3 -318.1051696561 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 7 4.4137952473 0.0000000000
3 3 2 7 4.4137941983 0.0000000000
3 3 3 7 -8.4276301054 0.0000000000
3 3 1 8 0.0000000000 0.0000000000
3 3 2 8 0.0000032676 0.0000000000
3 3 3 8 -0.0000001452 0.0000000000
1 4 1 1 10.4700746910 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 -0.0000000000 0.0000000000
1 4 1 2 0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 1 3 1.8654632842 0.0000000000
1 4 2 3 0.0000000000 0.0000000000
1 4 3 3 0.0000000000 0.0000000000
1 4 1 4 0.0000000000 0.0000000000
1 4 2 4 0.0000000000 0.0000000000
1 4 3 4 0.0000000000 0.0000000000
1 4 1 7 -3.1874821879 0.0000000000
1 4 2 7 3.1874818464 0.0000000000
1 4 3 7 -0.0000000000 0.0000000000
1 4 1 8 1.1666896268 0.0000000000
1 4 2 8 2.0207004635 0.0000000000
1 4 3 8 1.8402549262 0.0000000000
2 4 1 1 -5.2348949439 0.0000000000
2 4 2 1 0.0000000000 0.0000000000
2 4 3 1 -0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 2 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 1 3 -0.9327133280 0.0000000000
2 4 2 3 0.0000000000 0.0000000000
2 4 3 3 -0.0000000000 0.0000000000
2 4 1 4 0.0000000000 0.0000000000
2 4 2 4 0.0000000000 0.0000000000
2 4 3 4 0.0000000000 0.0000000000
2 4 1 7 3.1874821879 0.0000000000
2 4 2 7 -3.1874818464 0.0000000000
2 4 3 7 0.0000000000 0.0000000000
2 4 1 8 1.1666896268 0.0000000000
2 4 2 8 -2.0207004635 0.0000000000
2 4 3 8 1.8402550305 0.0000000000
3 4 1 1 -0.0000000019 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
3 4 3 1 -40.4693493457 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 3 2 0.0000000000 0.0000000000
3 4 1 3 -0.0000000289 0.0000000000
3 4 2 3 0.0000000000 0.0000000000
3 4 3 3 85.9337668208 0.0000000000
3 4 1 4 0.0000000000 0.0000000000
3 4 2 4 0.0000000000 0.0000000000
3 4 3 4 0.0000000000 0.0000000000
3 4 1 7 4.4137952473 0.0000000000
3 4 2 7 4.4137941983 0.0000000000
3 4 3 7 -8.4276301054 0.0000000000
3 4 1 8 0.0000000000 0.0000000000
3 4 2 8 -0.0000032676 0.0000000000
3 4 3 8 -0.0000001452 0.0000000000
1 7 1 1 0.0000000000 0.0000000000
1 7 2 1 0.0000000000 0.0000000000
1 7 3 1 0.0000000000 0.0000000000
1 7 1 2 0.0000000000 0.0000000000
1 7 2 2 0.0000000000 0.0000000000
1 7 3 2 0.0000000000 0.0000000000
1 7 1 3 0.0000000000 0.0000000000
1 7 2 3 0.0000000000 0.0000000000
1 7 3 3 0.0000000000 0.0000000000
1 7 1 4 0.0000000000 0.0000000000
1 7 2 4 0.0000000000 0.0000000000
1 7 3 4 0.0000000000 0.0000000000
1 7 1 7 -6.8381202993 0.0000000000
1 7 2 7 0.7021666480 0.0000000000
1 7 3 7 2.1280444091 0.0000000000
1 7 1 8 -0.0000000000 0.0000000000
1 7 2 8 -0.0000000000 0.0000000000
1 7 3 8 0.0000009233 0.0000000000
2 7 1 1 0.0000000000 0.0000000000
2 7 2 1 0.0000000000 0.0000000000
2 7 3 1 0.0000000000 0.0000000000
2 7 1 2 0.0000000000 0.0000000000
2 7 2 2 0.0000000000 0.0000000000
2 7 3 2 0.0000000000 0.0000000000
2 7 1 3 0.0000000000 0.0000000000
2 7 2 3 0.0000000000 0.0000000000
2 7 3 3 0.0000000000 0.0000000000
2 7 1 4 0.0000000000 0.0000000000
2 7 2 4 0.0000000000 0.0000000000
2 7 3 4 0.0000000000 0.0000000000
2 7 1 7 0.7021681344 0.0000000000
2 7 2 7 -6.8381216215 0.0000000000
2 7 3 7 2.1280444091 0.0000000000
2 7 1 8 0.0000000000 0.0000000000
2 7 2 8 0.0000000000 0.0000000000
2 7 3 8 0.0000009349 0.0000000000
3 7 1 1 0.0000000000 0.0000000000
3 7 2 1 0.0000000000 0.0000000000
3 7 3 1 0.0000000000 0.0000000000
3 7 1 2 0.0000000000 0.0000000000
3 7 2 2 0.0000000000 0.0000000000
3 7 3 2 0.0000000000 0.0000000000
3 7 1 3 0.0000000000 0.0000000000
3 7 2 3 0.0000000000 0.0000000000
3 7 3 3 0.0000000000 0.0000000000
3 7 1 4 0.0000000000 0.0000000000
3 7 2 4 0.0000000000 0.0000000000
3 7 3 4 0.0000000000 0.0000000000
3 7 1 7 2.0501317380 0.0000000000
3 7 2 7 2.0501304269 0.0000000000
3 7 3 7 -8.0399339378 0.0000000000
3 7 1 8 -0.0000000000 0.0000000000
3 7 2 8 -0.0000000000 0.0000000000
3 7 3 8 0.0000008091 0.0000000000
1 8 1 1 0.0000000000 0.0000000000
1 8 2 1 0.0000000000 0.0000000000
1 8 3 1 0.0000000000 0.0000000000
1 8 1 2 0.0000000000 0.0000000000
1 8 2 2 0.0000000000 0.0000000000
1 8 3 2 0.0000000000 0.0000000000
1 8 1 3 0.0000000000 0.0000000000
1 8 2 3 0.0000000000 0.0000000000
1 8 3 3 0.0000000000 0.0000000000
1 8 1 4 0.0000000000 0.0000000000
1 8 2 4 0.0000000000 0.0000000000
1 8 3 4 0.0000000000 0.0000000000
1 8 1 7 0.0000000000 0.0000000000
1 8 2 7 -0.0000000000 0.0000000000
1 8 3 7 0.0000000000 0.0000000000
1 8 1 8 -2.0470973240 0.0000000000
1 8 2 8 0.0000000000 0.0000000000
1 8 3 8 -0.0000000000 0.0000000000
2 8 1 1 0.0000000000 0.0000000000
2 8 2 1 0.0000000000 0.0000000000
2 8 3 1 0.0000000000 0.0000000000
2 8 1 2 0.0000000000 0.0000000000
2 8 2 2 0.0000000000 0.0000000000
2 8 3 2 0.0000000000 0.0000000000
2 8 1 3 0.0000000000 0.0000000000
2 8 2 3 0.0000000000 0.0000000000
2 8 3 3 0.0000000000 0.0000000000
2 8 1 4 0.0000000000 0.0000000000
2 8 2 4 0.0000000000 0.0000000000
2 8 3 4 0.0000000000 0.0000000000
2 8 1 7 -0.0000000000 0.0000000000
2 8 2 7 0.0000000000 0.0000000000
2 8 3 7 -0.0000000000 0.0000000000
2 8 1 8 0.0000000000 0.0000000000
2 8 2 8 -2.0471004303 0.0000000000
2 8 3 8 0.0000000000 0.0000000000
3 8 1 1 0.0000000000 0.0000000000
3 8 2 1 0.0000000000 0.0000000000
3 8 3 1 0.0000000000 0.0000000000
3 8 1 2 0.0000000000 0.0000000000
3 8 2 2 0.0000000000 0.0000000000
3 8 3 2 0.0000000000 0.0000000000
3 8 1 3 0.0000000000 0.0000000000
3 8 2 3 0.0000000000 0.0000000000
3 8 3 3 0.0000000000 0.0000000000
3 8 1 4 0.0000000000 0.0000000000
3 8 2 4 0.0000000000 0.0000000000
3 8 3 4 0.0000000000 0.0000000000
3 8 1 7 0.0000000000 0.0000000000
3 8 2 7 0.0000000000 0.0000000000
3 8 3 7 -0.0000000000 0.0000000000
3 8 1 8 -0.0000000000 0.0000000000
3 8 2 8 0.0000000000 0.0000000000
3 8 3 8 -3.7702551079 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 -3.0188242931 -0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
1 1 1 3 0.9519389504 -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 7 -2.6519170049 0.0000000000
1 1 2 7 2.6519169669 0.0000000000
1 1 3 7 0.0000000000 0.0000000000
1 1 1 8 0.9659681761 0.0000000000
1 1 2 8 1.6738438819 0.0000000000
1 1 3 8 1.5309858719 0.0000000000
2 1 1 1 1.5094645834 0.0000000000
2 1 2 1 0.0000000000 0.0000000000
2 1 3 1 -0.0000000000 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
2 1 1 3 -0.4759872490 -0.0000000000
2 1 2 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 7 2.6519170049 0.0000000000
2 1 2 7 -2.6519169669 0.0000000000
2 1 3 7 -0.0000000000 0.0000000000
2 1 1 8 0.9659681761 0.0000000000
2 1 2 8 -1.6738438819 0.0000000000
2 1 3 8 1.5309858713 0.0000000000
3 1 1 1 -0.0000000079 -0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 -6.4773441105 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 0.0000000000 0.0000000000
3 1 1 3 -0.0000000525 0.0000000000
3 1 2 3 0.0000000000 0.0000000000
3 1 3 3 -22.6580788552 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 7 3.6388848672 0.0000000000
3 1 2 7 3.6388846934 0.0000000000
3 1 3 7 -6.3904508752 0.0000000000
3 1 1 8 0.0000000001 0.0000000000
3 1 2 8 -0.0000004631 0.0000000000
3 1 3 8 0.0000001378 0.0000000000
1 2 1 1 -0.5107837151 -0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 0.0000000000 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 1 3 -10.8953945363 0.0000000000
1 2 2 3 0.0000000000 0.0000000000
1 2 3 3 0.0000000000 0.0000000000
1 2 1 4 0.0000000000 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
1 2 1 7 2.6519170049 0.0000000000
1 2 2 7 -2.6519169669 0.0000000000
1 2 3 7 0.0000000000 0.0000000000
1 2 1 8 0.9659681761 0.0000000000
1 2 2 8 1.6738438819 0.0000000000
1 2 3 8 -1.5309858719 0.0000000000
2 2 1 1 0.2553790427 0.0000000000
2 2 2 1 0.0000000000 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 0.0000000000 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
2 2 1 3 5.4476682260 0.0000000000
2 2 2 3 0.0000000000 0.0000000000
2 2 3 3 0.0000000000 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 2 4 0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
2 2 1 7 -2.6519170049 0.0000000000
2 2 2 7 2.6519169669 0.0000000000
2 2 3 7 -0.0000000000 0.0000000000
2 2 1 8 0.9659681761 0.0000000000
2 2 2 8 -1.6738438819 0.0000000000
2 2 3 8 -1.5309858713 0.0000000000
3 2 1 1 0.0000000022 -0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 1.3619728851 -0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 0.0000000000 0.0000000000
3 2 1 3 0.0000000414 -0.0000000000
3 2 2 3 0.0000000000 0.0000000000
3 2 3 3 1.6325607102 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 3 4 0.0000000000 0.0000000000
3 2 1 7 3.6388848672 0.0000000000
3 2 2 7 3.6388846934 0.0000000000
3 2 3 7 -6.3904508752 0.0000000000
3 2 1 8 0.0000000001 0.0000000000
3 2 2 8 0.0000004630 0.0000000000
3 2 3 8 0.0000001378 0.0000000000
1 3 1 1 -0.7758592362 0.0000000000
1 3 2 1 0.0000000000 0.0000000000
1 3 3 1 0.0000000000 0.0000000000
1 3 1 2 0.0000000000 0.0000000000
1 3 2 2 0.0000000000 0.0000000000
1 3 3 2 0.0000000000 0.0000000000
1 3 1 3 -19.0684444491 0.0000000000
1 3 2 3 0.0000000000 0.0000000000
1 3 3 3 0.0000000000 0.0000000000
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 7 0.5156868259 0.0000000000
1 3 2 7 -0.5156868493 0.0000000000
1 3 3 7 0.0000000000 0.0000000000
1 3 1 8 0.1189265286 0.0000000000
1 3 2 8 0.2061480655 0.0000000000
1 3 3 8 -0.2977451147 0.0000000000
2 3 1 1 0.3879287562 -0.0000000000
2 3 2 1 0.0000000000 0.0000000000
2 3 3 1 -0.0000000000 0.0000000000
2 3 1 2 0.0000000000 0.0000000000
2 3 2 2 0.0000000000 0.0000000000
2 3 3 2 0.0000000000 0.0000000000
2 3 1 3 9.5344679459 -0.0000000000
2 3 2 3 0.0000000000 0.0000000000
2 3 3 3 -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 7 -0.5156868259 0.0000000000
2 3 2 7 0.5156868493 0.0000000000
2 3 3 7 -0.0000000000 0.0000000000
2 3 1 8 0.1189265286 0.0000000000
2 3 2 8 -0.2061480655 0.0000000000
2 3 3 8 -0.2977451311 0.0000000000
3 3 1 1 0.0000000033 -0.0000000000
3 3 2 1 0.0000000000 0.0000000000
3 3 3 1 1.8131409721 -0.0000000000
3 3 1 2 0.0000000000 0.0000000000
3 3 2 2 0.0000000000 0.0000000000
3 3 3 2 0.0000000000 0.0000000000
3 3 1 3 0.0000000040 0.0000000000
3 3 2 3 0.0000000000 0.0000000000
3 3 3 3 -33.8612599804 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 7 0.2424698424 0.0000000000
3 3 2 7 0.2424701342 0.0000000000
3 3 3 7 -0.9987080485 0.0000000000
3 3 1 8 0.0000000000 0.0000000000
3 3 2 8 -0.0000004843 0.0000000000
3 3 3 8 -0.0000000783 0.0000000000
1 4 1 1 -0.2159023451 -0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 1 2 0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 1 3 -0.1968729541 0.0000000000
1 4 2 3 0.0000000000 0.0000000000
1 4 3 3 0.0000000000 0.0000000000
1 4 1 4 0.0000000000 0.0000000000
1 4 2 4 0.0000000000 0.0000000000
1 4 3 4 0.0000000000 0.0000000000
1 4 1 7 -0.5156868259 0.0000000000
1 4 2 7 0.5156868493 0.0000000000
1 4 3 7 0.0000000000 0.0000000000
1 4 1 8 0.1189265286 0.0000000000
1 4 2 8 0.2061480655 0.0000000000
1 4 3 8 0.2977451147 0.0000000000
2 4 1 1 0.1077015120 -0.0000000000
2 4 2 1 0.0000000000 0.0000000000
2 4 3 1 -0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 2 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 1 3 0.0984365773 -0.0000000000
2 4 2 3 0.0000000000 0.0000000000
2 4 3 3 -0.0000000000 0.0000000000
2 4 1 4 0.0000000000 0.0000000000
2 4 2 4 0.0000000000 0.0000000000
2 4 3 4 0.0000000000 0.0000000000
2 4 1 7 0.5156868259 0.0000000000
2 4 2 7 -0.5156868493 0.0000000000
2 4 3 7 -0.0000000000 0.0000000000
2 4 1 8 0.1189265286 0.0000000000
2 4 2 8 -0.2061480655 0.0000000000
2 4 3 8 0.2977451311 0.0000000000
3 4 1 1 -0.0000000009 -0.0000000000
3 4 2 1 0.0000000000 0.0000000000
3 4 3 1 -3.0584602198 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 3 2 0.0000000000 0.0000000000
3 4 1 3 -0.0000000026 -0.0000000000
3 4 2 3 0.0000000000 0.0000000000
3 4 3 3 -5.5263728307 -0.0000000000
3 4 1 4 0.0000000000 0.0000000000
3 4 2 4 0.0000000000 0.0000000000
3 4 3 4 0.0000000000 0.0000000000
3 4 1 7 0.2424698424 0.0000000000
3 4 2 7 0.2424701342 0.0000000000
3 4 3 7 -0.9987080485 0.0000000000
3 4 1 8 0.0000000000 0.0000000000
3 4 2 8 0.0000004843 0.0000000000
3 4 3 8 -0.0000000783 0.0000000000
1 7 1 1 0.0000000000 0.0000000000
1 7 2 1 0.0000000000 0.0000000000
1 7 3 1 0.0000000000 0.0000000000
1 7 1 2 0.0000000000 0.0000000000
1 7 2 2 0.0000000000 0.0000000000
1 7 3 2 0.0000000000 0.0000000000
1 7 1 3 0.0000000000 0.0000000000
1 7 2 3 0.0000000000 0.0000000000
1 7 3 3 0.0000000000 0.0000000000
1 7 1 4 0.0000000000 0.0000000000
1 7 2 4 0.0000000000 0.0000000000
1 7 3 4 0.0000000000 0.0000000000
1 7 1 7 -9.0153842522 0.0000000000
1 7 2 7 -0.2309928596 0.0000000000
1 7 3 7 -0.2581635296 0.0000000000
1 7 1 8 0.0000000000 0.0000000000
1 7 2 8 -0.0000000000 0.0000000000
1 7 3 8 -0.0000003544 0.0000000000
2 7 1 1 0.0000000000 0.0000000000
2 7 2 1 0.0000000000 0.0000000000
2 7 3 1 0.0000000000 0.0000000000
2 7 1 2 0.0000000000 0.0000000000
2 7 2 2 0.0000000000 0.0000000000
2 7 3 2 0.0000000000 0.0000000000
2 7 1 3 0.0000000000 0.0000000000
2 7 2 3 0.0000000000 0.0000000000
2 7 3 3 0.0000000000 0.0000000000
2 7 1 4 0.0000000000 0.0000000000
2 7 2 4 0.0000000000 0.0000000000
2 7 3 4 0.0000000000 0.0000000000
2 7 1 7 -0.2309930308 0.0000000000
2 7 2 7 -9.0153840659 0.0000000000
2 7 3 7 -0.2581635296 0.0000000000
2 7 1 8 -0.0000000000 0.0000000000
2 7 2 8 0.0000000000 0.0000000000
2 7 3 8 -0.0000003632 0.0000000000
3 7 1 1 0.0000000000 0.0000000000
3 7 2 1 0.0000000000 0.0000000000
3 7 3 1 0.0000000000 0.0000000000
3 7 1 2 0.0000000000 0.0000000000
3 7 2 2 0.0000000000 0.0000000000
3 7 3 2 0.0000000000 0.0000000000
3 7 1 3 0.0000000000 0.0000000000
3 7 2 3 0.0000000000 0.0000000000
3 7 3 3 0.0000000000 0.0000000000
3 7 1 4 0.0000000000 0.0000000000
3 7 2 4 0.0000000000 0.0000000000
3 7 3 4 0.0000000000 0.0000000000
3 7 1 7 -0.1862091811 0.0000000000
3 7 2 7 -0.1862091630 0.0000000000
3 7 3 7 -8.6790350093 0.0000000000
3 7 1 8 -0.0000000000 0.0000000000
3 7 2 8 0.0000000000 0.0000000000
3 7 3 8 -0.0000002426 0.0000000000
1 8 1 1 0.0000000000 0.0000000000
1 8 2 1 0.0000000000 0.0000000000
1 8 3 1 0.0000000000 0.0000000000
1 8 1 2 0.0000000000 0.0000000000
1 8 2 2 0.0000000000 0.0000000000
1 8 3 2 0.0000000000 0.0000000000
1 8 1 3 0.0000000000 0.0000000000
1 8 2 3 0.0000000000 0.0000000000
1 8 3 3 0.0000000000 0.0000000000
1 8 1 4 0.0000000000 0.0000000000
1 8 2 4 0.0000000000 0.0000000000
1 8 3 4 0.0000000000 0.0000000000
1 8 1 7 0.0000000000 0.0000000000
1 8 2 7 0.0000000000 0.0000000000
1 8 3 7 0.0000000000 0.0000000000
1 8 1 8 -4.7619764579 0.0000000000
1 8 2 8 0.0000000000 0.0000000000
1 8 3 8 0.0000000000 0.0000000000
2 8 1 1 0.0000000000 0.0000000000
2 8 2 1 0.0000000000 0.0000000000
2 8 3 1 0.0000000000 0.0000000000
2 8 1 2 0.0000000000 0.0000000000
2 8 2 2 0.0000000000 0.0000000000
2 8 3 2 0.0000000000 0.0000000000
2 8 1 3 0.0000000000 0.0000000000
2 8 2 3 0.0000000000 0.0000000000
2 8 3 3 0.0000000000 0.0000000000
2 8 1 4 0.0000000000 0.0000000000
2 8 2 4 0.0000000000 0.0000000000
2 8 3 4 0.0000000000 0.0000000000
2 8 1 7 0.0000000000 0.0000000000
2 8 2 7 0.0000000000 0.0000000000
2 8 3 7 -0.0000000000 0.0000000000
2 8 1 8 -0.0000000000 0.0000000000
2 8 2 8 -4.7619965834 0.0000000000
2 8 3 8 0.0000000000 0.0000000000
3 8 1 1 0.0000000000 0.0000000000
3 8 2 1 0.0000000000 0.0000000000
3 8 3 1 0.0000000000 0.0000000000
3 8 1 2 0.0000000000 0.0000000000
3 8 2 2 0.0000000000 0.0000000000
3 8 3 2 0.0000000000 0.0000000000
3 8 1 3 0.0000000000 0.0000000000
3 8 2 3 0.0000000000 0.0000000000
3 8 3 3 0.0000000000 0.0000000000
3 8 1 4 0.0000000000 0.0000000000
3 8 2 4 0.0000000000 0.0000000000
3 8 3 4 0.0000000000 0.0000000000
3 8 1 7 -0.0000000000 0.0000000000
3 8 2 7 -0.0000000000 0.0000000000
3 8 3 7 0.0000000000 0.0000000000
3 8 1 8 0.0000000000 0.0000000000
3 8 2 8 0.0000000000 0.0000000000
3 8 3 8 -4.3920063180 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 -0.3808759664 -0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
1 1 1 3 -0.2171262854 -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 7 0.3316104697 0.0000000000
1 1 2 7 -0.3316104625 0.0000000000
1 1 3 7 0.0000000000 0.0000000000
1 1 1 8 -0.1221057858 0.0000000000
1 1 2 8 -0.2116321824 0.0000000000
1 1 3 8 -0.1914950385 0.0000000000
2 1 1 1 0.1905991764 0.0000000000
2 1 2 1 0.0000000000 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
2 1 1 3 0.1085604855 0.0000000000
2 1 2 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 7 -0.3316104697 0.0000000000
2 1 2 7 0.3316104625 0.0000000000
2 1 3 7 0.0000000000 0.0000000000
2 1 1 8 -0.1221057858 0.0000000000
2 1 2 8 0.2116321824 0.0000000000
2 1 3 8 -0.1914950393 0.0000000000
3 1 1 1 -0.0000000000 -0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 -2.0522434219 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 0.0000000000 0.0000000000
3 1 1 3 -0.0000000012 -0.0000000000
3 1 2 3 0.0000000000 0.0000000000
3 1 3 3 3.4921093490 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 7 -0.4308304555 0.0000000000
3 1 2 7 -0.4308304463 0.0000000000
3 1 3 7 0.7414169580 0.0000000000
3 1 1 8 0.0000000000 0.0000000000
3 1 2 8 -0.0000005029 0.0000000000
3 1 3 8 -0.0000000051 0.0000000000
1 2 1 1 0.0224040961 0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 0.0000000000 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 1 3 0.9379645081 0.0000000000
1 2 2 3 0.0000000000 0.0000000000
1 2 3 3 0.0000000000 0.0000000000
1 2 1 4 0.0000000000 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
1 2 1 7 -0.3316104697 0.0000000000
1 2 2 7 0.3316104625 0.0000000000
1 2 3 7 0.0000000000 0.0000000000
1 2 1 8 -0.1221057858 0.0000000000
1 2 2 8 -0.2116321824 0.0000000000
1 2 3 8 0.1914950385 0.0000000000
2 2 1 1 -0.0111964634 -0.0000000000
2 2 2 1 0.0000000000 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 0.0000000000 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
2 2 1 3 -0.4691404197 -0.0000000000
2 2 2 3 0.0000000000 0.0000000000
2 2 3 3 -0.0000000000 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 2 4 0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
2 2 1 7 0.3316104697 0.0000000000
2 2 2 7 -0.3316104625 0.0000000000
2 2 3 7 0.0000000000 0.0000000000
2 2 1 8 -0.1221057858 0.0000000000
2 2 2 8 0.2116321824 0.0000000000
2 2 3 8 0.1914950393 0.0000000000
3 2 1 1 -0.0000000001 -0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 1.0143418976 -0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 0.0000000000 0.0000000000
3 2 1 3 0.0000000019 0.0000000000
3 2 2 3 0.0000000000 0.0000000000
3 2 3 3 -1.5410663814 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 3 4 0.0000000000 0.0000000000
3 2 1 7 -0.4308304555 0.0000000000
3 2 2 7 -0.4308304463 0.0000000000
3 2 3 7 0.7414169580 0.0000000000
3 2 1 8 0.0000000000 0.0000000000
3 2 2 8 0.0000005029 0.0000000000
3 2 3 8 -0.0000000051 0.0000000000
1 3 1 1 -0.8347117087 -0.0000000000
1 3 2 1 0.0000000000 0.0000000000
1 3 3 1 0.0000000000 0.0000000000
1 3 1 2 0.0000000000 0.0000000000
1 3 2 2 0.0000000000 0.0000000000
1 3 3 2 0.0000000000 0.0000000000
1 3 1 3 -15.0093407796 0.0000000000
1 3 2 3 0.0000000000 0.0000000000
1 3 3 3 0.0000000000 0.0000000000
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 7 1.5155559449 0.0000000000
1 3 2 7 -1.5155558299 0.0000000000
1 3 3 7 0.0000000000 0.0000000000
1 3 1 8 0.5270517187 0.0000000000
1 3 2 8 0.9128389121 0.0000000000
1 3 3 8 -0.8750688951 0.0000000000
2 3 1 1 0.4173594788 0.0000000000
2 3 2 1 0.0000000000 0.0000000000
2 3 3 1 0.0000000000 0.0000000000
2 3 1 2 0.0000000000 0.0000000000
2 3 2 2 0.0000000000 0.0000000000
2 3 3 2 0.0000000000 0.0000000000
2 3 1 3 7.5046560761 -0.0000000000
2 3 2 3 0.0000000000 0.0000000000
2 3 3 3 -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 7 -1.5155559449 0.0000000000
2 3 2 7 1.5155558299 0.0000000000
2 3 3 7 0.0000000000 0.0000000000
2 3 1 8 0.5270517187 0.0000000000
2 3 2 8 -0.9128389121 0.0000000000
2 3 3 8 -0.8750689263 0.0000000000
3 3 1 1 -0.0000000017 0.0000000000
3 3 2 1 0.0000000000 0.0000000000
3 3 3 1 13.4021834421 -0.0000000000
3 3 1 2 0.0000000000 0.0000000000
3 3 2 2 0.0000000000 0.0000000000
3 3 3 2 0.0000000000 0.0000000000
3 3 1 3 0.0000000095 0.0000000000
3 3 2 3 0.0000000000 0.0000000000
3 3 3 3 -50.5211624763 -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 7 1.8054854973 0.0000000000
3 3 2 7 1.8054851894 0.0000000000
3 3 3 7 -3.3560927346 0.0000000000
3 3 1 8 0.0000000000 0.0000000000
3 3 2 8 0.0000004711 0.0000000000
3 3 3 8 -0.0000000540 0.0000000000
1 4 1 1 3.4484234248 -0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 1 2 0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 1 3 0.2787826127 -0.0000000000
1 4 2 3 0.0000000000 0.0000000000
1 4 3 3 0.0000000000 0.0000000000
1 4 1 4 0.0000000000 0.0000000000
1 4 2 4 0.0000000000 0.0000000000
1 4 3 4 0.0000000000 0.0000000000
1 4 1 7 -1.5155559449 0.0000000000
1 4 2 7 1.5155558299 0.0000000000
1 4 3 7 0.0000000000 0.0000000000
1 4 1 8 0.5270517187 0.0000000000
1 4 2 8 0.9128389121 0.0000000000
1 4 3 8 0.8750688951 0.0000000000
2 4 1 1 -1.7242073073 0.0000000000
2 4 2 1 0.0000000000 0.0000000000
2 4 3 1 -0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 2 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 1 3 -0.1393832928 0.0000000000
2 4 2 3 0.0000000000 0.0000000000
2 4 3 3 0.0000000000 0.0000000000
2 4 1 4 0.0000000000 0.0000000000
2 4 2 4 0.0000000000 0.0000000000
2 4 3 4 0.0000000000 0.0000000000
2 4 1 7 1.5155559449 0.0000000000
2 4 2 7 -1.5155558299 0.0000000000
2 4 3 7 -0.0000000000 0.0000000000
2 4 1 8 0.5270517187 0.0000000000
2 4 2 8 -0.9128389121 0.0000000000
2 4 3 8 0.8750689263 0.0000000000
3 4 1 1 -0.0000000012 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
3 4 3 1 -6.6291062880 -0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 3 2 0.0000000000 0.0000000000
3 4 1 3 -0.0000000070 -0.0000000000
3 4 2 3 0.0000000000 0.0000000000
3 4 3 3 12.0760877033 -0.0000000000
3 4 1 4 0.0000000000 0.0000000000
3 4 2 4 0.0000000000 0.0000000000
3 4 3 4 0.0000000000 0.0000000000
3 4 1 7 1.8054854973 0.0000000000
3 4 2 7 1.8054851894 0.0000000000
3 4 3 7 -3.3560927346 0.0000000000
3 4 1 8 0.0000000000 0.0000000000
3 4 2 8 -0.0000004711 0.0000000000
3 4 3 8 -0.0000000540 0.0000000000
1 7 1 1 0.0000000000 0.0000000000
1 7 2 1 0.0000000000 0.0000000000
1 7 3 1 0.0000000000 0.0000000000
1 7 1 2 0.0000000000 0.0000000000
1 7 2 2 0.0000000000 0.0000000000
1 7 3 2 0.0000000000 0.0000000000
1 7 1 3 0.0000000000 0.0000000000
1 7 2 3 0.0000000000 0.0000000000
1 7 3 3 0.0000000000 0.0000000000
1 7 1 4 0.0000000000 0.0000000000
1 7 2 4 0.0000000000 0.0000000000
1 7 3 4 0.0000000000 0.0000000000
1 7 1 7 0.1833319945 0.0000000000
1 7 2 7 0.7235795419 0.0000000000
1 7 3 7 0.7754313310 0.0000000000
1 7 1 8 0.0000000000 0.0000000000
1 7 2 8 0.0000000000 0.0000000000
1 7 3 8 -0.0000003150 0.0000000000
2 7 1 1 0.0000000000 0.0000000000
2 7 2 1 0.0000000000 0.0000000000
2 7 3 1 0.0000000000 0.0000000000
2 7 1 2 0.0000000000 0.0000000000
2 7 2 2 0.0000000000 0.0000000000
2 7 3 2 0.0000000000 0.0000000000
2 7 1 3 0.0000000000 0.0000000000
2 7 2 3 0.0000000000 0.0000000000
2 7 3 3 0.0000000000 0.0000000000
2 7 1 4 0.0000000000 0.0000000000
2 7 2 4 0.0000000000 0.0000000000
2 7 3 4 0.0000000000 0.0000000000
2 7 1 7 0.7235790146 0.0000000000
2 7 2 7 0.1833325200 0.0000000000
2 7 3 7 0.7754313310 0.0000000000
2 7 1 8 0.0000000000 0.0000000000
2 7 2 8 0.0000000000 0.0000000000
2 7 3 8 -0.0000003164 0.0000000000
3 7 1 1 0.0000000000 0.0000000000
3 7 2 1 0.0000000000 0.0000000000
3 7 3 1 0.0000000000 0.0000000000
3 7 1 2 0.0000000000 0.0000000000
3 7 2 2 0.0000000000 0.0000000000
3 7 3 2 0.0000000000 0.0000000000
3 7 1 3 0.0000000000 0.0000000000
3 7 2 3 0.0000000000 0.0000000000
3 7 3 3 0.0000000000 0.0000000000
3 7 1 4 0.0000000000 0.0000000000
3 7 2 4 0.0000000000 0.0000000000
3 7 3 4 0.0000000000 0.0000000000
3 7 1 7 0.7813637899 0.0000000000
3 7 2 7 0.7813643132 0.0000000000
3 7 3 7 0.0363428178 0.0000000000
3 7 1 8 0.0000000000 0.0000000000
3 7 2 8 0.0000000000 0.0000000000
3 7 3 8 -0.0000003088 0.0000000000
1 8 1 1 0.0000000000 0.0000000000
1 8 2 1 0.0000000000 0.0000000000
1 8 3 1 0.0000000000 0.0000000000
1 8 1 2 0.0000000000 0.0000000000
1 8 2 2 0.0000000000 0.0000000000
1 8 3 2 0.0000000000 0.0000000000
1 8 1 3 0.0000000000 0.0000000000
1 8 2 3 0.0000000000 0.0000000000
1 8 3 3 0.0000000000 0.0000000000
1 8 1 4 0.0000000000 0.0000000000
1 8 2 4 0.0000000000 0.0000000000
1 8 3 4 0.0000000000 0.0000000000
1 8 1 7 0.0000000000 0.0000000000
1 8 2 7 0.0000000000 0.0000000000
1 8 3 7 -0.0000000000 0.0000000000
1 8 1 8 -0.1736418163 0.0000000000
1 8 2 8 -0.0000000000 0.0000000000
1 8 3 8 0.0000000000 0.0000000000
2 8 1 1 0.0000000000 0.0000000000
2 8 2 1 0.0000000000 0.0000000000
2 8 3 1 0.0000000000 0.0000000000
2 8 1 2 0.0000000000 0.0000000000
2 8 2 2 0.0000000000 0.0000000000
2 8 3 2 0.0000000000 0.0000000000
2 8 1 3 0.0000000000 0.0000000000
2 8 2 3 0.0000000000 0.0000000000
2 8 3 3 0.0000000000 0.0000000000
2 8 1 4 0.0000000000 0.0000000000
2 8 2 4 0.0000000000 0.0000000000
2 8 3 4 0.0000000000 0.0000000000
2 8 1 7 0.0000000000 0.0000000000
2 8 2 7 0.0000000000 0.0000000000
2 8 3 7 -0.0000000000 0.0000000000
2 8 1 8 -0.0000000000 0.0000000000
2 8 2 8 -0.1736462903 0.0000000000
2 8 3 8 0.0000000000 0.0000000000
3 8 1 1 0.0000000000 0.0000000000
3 8 2 1 0.0000000000 0.0000000000
3 8 3 1 0.0000000000 0.0000000000
3 8 1 2 0.0000000000 0.0000000000
3 8 2 2 0.0000000000 0.0000000000
3 8 3 2 0.0000000000 0.0000000000
3 8 1 3 0.0000000000 0.0000000000
3 8 2 3 0.0000000000 0.0000000000
3 8 3 3 0.0000000000 0.0000000000
3 8 1 4 0.0000000000 0.0000000000
3 8 2 4 0.0000000000 0.0000000000
3 8 3 4 0.0000000000 0.0000000000
3 8 1 7 0.0000000000 0.0000000000
3 8 2 7 0.0000000000 0.0000000000
3 8 3 7 0.0000000000 0.0000000000
3 8 1 8 0.0000000000 0.0000000000
3 8 2 8 -0.0000000000 0.0000000000
3 8 3 8 -0.2703197155 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 5.7451383141 0.0000000000
1 1 2 1 -2.8725691570 0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 1 2 0.0656457640 -0.0000000000
1 1 2 2 -0.0328228820 0.0000000000
1 1 3 2 -0.0000000000 -0.0000000000
1 1 1 3 -0.3324870362 -0.0000000000
1 1 2 3 0.1662435181 0.0000000000
1 1 3 3 0.0000000000 -0.0000000000
1 1 1 4 -5.4844798955 0.0000000000
1 1 2 4 2.7422399478 -0.0000000000
1 1 3 4 0.0000000000 0.0000000000
1 1 2 6 0.0000000000 0.0000000000
1 1 3 6 0.0000000000 0.0000000000
1 1 1 7 -0.8240033791 0.0000000000
1 1 2 7 0.8240034571 0.0000000000
1 1 3 7 -0.0000000002 0.0000000000
1 1 1 8 0.3954176719 0.0000000000
1 1 2 8 0.6848267535 0.0000000000
1 1 3 8 0.4757119253 0.0000000000
2 1 1 1 -2.8725691570 0.0000000000
2 1 2 1 5.7451383141 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 -0.0328228820 0.0000000000
2 1 2 2 0.0656457640 -0.0000000000
2 1 3 2 0.0000000000 -0.0000000000
2 1 1 3 0.1662435181 0.0000000000
2 1 2 3 -0.3324870362 -0.0000000000
2 1 3 3 0.0000000000 -0.0000000000
2 1 1 4 2.7422399478 -0.0000000000
2 1 2 4 -5.4844798955 -0.0000000000
2 1 3 4 -0.0000000000 0.0000000000
2 1 1 6 0.0000000000 0.0000000000
2 1 3 6 0.0000000000 0.0000000000
2 1 1 7 0.8240033790 0.0000000000
2 1 2 7 -0.8240034571 0.0000000000
2 1 3 7 0.0000000001 0.0000000000
2 1 1 8 0.3954176719 0.0000000000
2 1 2 8 -0.6848267535 0.0000000000
2 1 3 8 0.4757119086 0.0000000000
3 1 1 1 -0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 15.9421781249 0.0000000000
3 1 1 2 -0.0000000000 -0.0000000000
3 1 2 2 0.0000000000 -0.0000000000
3 1 3 2 -2.6834302952 -0.0000000000
3 1 1 3 0.0000000000 -0.0000000000
3 1 2 3 0.0000000000 -0.0000000000
3 1 3 3 -7.9223557256 -0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 -0.0000000000 0.0000000000
3 1 3 4 -5.4060461484 0.0000000000
3 1 1 7 0.7788681955 0.0000000000
3 1 2 7 0.7788682610 0.0000000000
3 1 3 7 -2.0175052750 0.0000000000
3 1 1 8 0.0000000002 0.0000000000
3 1 2 8 -0.0000077160 0.0000000000
3 1 3 8 0.0000000147 0.0000000000
1 2 1 1 0.0656457640 0.0000000000
1 2 2 1 -0.0328228820 -0.0000000000
1 2 3 1 -0.0000000000 0.0000000000
1 2 1 2 5.7451383141 0.0000000000
1 2 2 2 -2.8725691570 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 1 3 -5.4844798955 0.0000000000
1 2 2 3 2.7422399478 0.0000000000
1 2 3 3 -0.0000000000 0.0000000000
1 2 1 4 -0.3324870362 -0.0000000000
1 2 2 4 0.1662435181 0.0000000000
1 2 3 4 -0.0000000000 -0.0000000000
1 2 2 6 0.0000000000 0.0000000000
1 2 3 6 0.0000000000 0.0000000000
1 2 1 7 0.8240033791 0.0000000000
1 2 2 7 -0.8240034571 0.0000000000
1 2 3 7 0.0000000002 0.0000000000
1 2 1 8 0.3954176719 0.0000000000
1 2 2 8 0.6848267535 0.0000000000
1 2 3 8 -0.4757119253 0.0000000000
2 2 1 1 -0.0328228820 -0.0000000000
2 2 2 1 0.0656457640 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 -2.8725691570 0.0000000000
2 2 2 2 5.7451383141 0.0000000000
2 2 3 2 -0.0000000000 0.0000000000
2 2 1 3 2.7422399478 0.0000000000
2 2 2 3 -5.4844798955 -0.0000000000
2 2 3 3 0.0000000000 0.0000000000
2 2 1 4 0.1662435181 0.0000000000
2 2 2 4 -0.3324870362 -0.0000000000
2 2 3 4 -0.0000000000 -0.0000000000
2 2 1 6 0.0000000000 0.0000000000
2 2 3 6 0.0000000000 0.0000000000
2 2 1 7 -0.8240033790 0.0000000000
2 2 2 7 0.8240034571 0.0000000000
2 2 3 7 -0.0000000001 0.0000000000
2 2 1 8 0.3954176719 0.0000000000
2 2 2 8 -0.6848267535 0.0000000000
2 2 3 8 -0.4757119086 0.0000000000
3 2 1 1 -0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 -2.6834302952 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 -0.0000000000 0.0000000000
3 2 3 2 15.9421781249 0.0000000000
3 2 1 3 -0.0000000000 0.0000000000
3 2 2 3 0.0000000000 0.0000000000
3 2 3 3 -5.4060461484 0.0000000000
3 2 1 4 -0.0000000000 -0.0000000000
3 2 2 4 -0.0000000000 -0.0000000000
3 2 3 4 -7.9223557256 0.0000000000
3 2 1 7 0.7788681955 0.0000000000
3 2 2 7 0.7788682610 0.0000000000
3 2 3 7 -2.0175052750 0.0000000000
3 2 1 8 0.0000000000 0.0000000000
3 2 2 8 0.0000077160 0.0000000000
3 2 3 8 0.0000000147 0.0000000000
1 3 1 1 -0.3324995364 0.0000000000
1 3 2 1 0.1662497682 -0.0000000000
1 3 3 1 0.0000000000 0.0000000000
1 3 1 2 -5.4844494045 -0.0000000000
1 3 2 2 2.7422247023 -0.0000000000
1 3 3 2 -0.0000000000 -0.0000000000
1 3 1 3 5.2273461271 0.0000000000
1 3 2 3 -2.6136730635 0.0000000000
1 3 3 3 -0.0000000000 0.0000000000
1 3 1 4 0.1177150910 0.0000000000
1 3 2 4 -0.0588575455 0.0000000000
1 3 3 4 0.0000000000 0.0000000000
1 3 2 6 0.0000000000 0.0000000000
1 3 3 6 0.0000000000 0.0000000000
1 3 1 7 -0.8957462202 0.0000000000
1 3 2 7 0.8957466533 0.0000000000
1 3 3 7 -0.0000000000 0.0000000000
1 3 1 8 -0.3867721985 0.0000000000
1 3 2 8 -0.6698545128 0.0000000000
1 3 3 8 0.5171226451 0.0000000000
2 3 1 1 0.1662497682 -0.0000000000
2 3 2 1 -0.3324995364 0.0000000000
2 3 3 1 0.0000000000 0.0000000000
2 3 1 2 2.7422247023 -0.0000000000
2 3 2 2 -5.4844494045 0.0000000000
2 3 3 2 0.0000000000 -0.0000000000
2 3 1 3 -2.6136730635 0.0000000000
2 3 2 3 5.2273461271 0.0000000000
2 3 3 3 -0.0000000000 0.0000000000
2 3 1 4 -0.0588575455 0.0000000000
2 3 2 4 0.1177150910 0.0000000000
2 3 3 4 -0.0000000000 0.0000000000
2 3 1 6 0.0000000000 0.0000000000
2 3 3 6 0.0000000000 0.0000000000
2 3 1 7 0.8957462203 0.0000000000
2 3 2 7 -0.8957466533 0.0000000000
2 3 3 7 0.0000000000 0.0000000000
2 3 1 8 -0.3867721985 0.0000000000
2 3 2 8 0.6698545128 0.0000000000
2 3 3 8 0.5171224933 0.0000000000
3 3 1 1 0.0000000000 0.0000000000
3 3 2 1 0.0000000000 0.0000000000
3 3 3 1 -7.9226938298 0.0000000000
3 3 1 2 -0.0000000000 -0.0000000000
3 3 2 2 0.0000000000 -0.0000000000
3 3 3 2 -5.4060461484 -0.0000000000
3 3 1 3 -0.0000000000 0.0000000000
3 3 2 3 -0.0000000000 0.0000000000
3 3 3 3 14.1519027645 0.0000000000
3 3 1 4 0.0000000000 0.0000000000
3 3 2 4 -0.0000000000 0.0000000000
3 3 3 4 -1.8902235132 0.0000000000
3 3 1 7 -0.7533662009 0.0000000000
3 3 2 7 -0.7533672659 0.0000000000
3 3 3 7 1.9757821671 0.0000000000
3 3 1 8 0.0000000000 0.0000000000
3 3 2 8 0.0000032544 0.0000000000
3 3 3 8 -0.0000002775 0.0000000000
1 4 1 1 -5.4844494045 -0.0000000000
1 4 2 1 2.7422247023 0.0000000000
1 4 3 1 0.0000000000 -0.0000000000
1 4 1 2 -0.3324995364 0.0000000000
1 4 2 2 0.1662497682 -0.0000000000
1 4 3 2 -0.0000000000 0.0000000000
1 4 1 3 0.1177150910 -0.0000000000
1 4 2 3 -0.0588575455 -0.0000000000
1 4 3 3 0.0000000000 -0.0000000000
1 4 1 4 5.2273461271 0.0000000000
1 4 2 4 -2.6136730635 0.0000000000
1 4 3 4 -0.0000000000 0.0000000000
1 4 2 6 0.0000000000 0.0000000000
1 4 3 6 0.0000000000 0.0000000000
1 4 1 7 0.8957462202 0.0000000000
1 4 2 7 -0.8957466533 0.0000000000
1 4 3 7 -0.0000000000 0.0000000000
1 4 1 8 -0.3867721985 0.0000000000
1 4 2 8 -0.6698545128 0.0000000000
1 4 3 8 -0.5171226451 0.0000000000
2 4 1 1 2.7422247023 0.0000000000
2 4 2 1 -5.4844494045 0.0000000000
2 4 3 1 -0.0000000000 -0.0000000000
2 4 1 2 0.1662497682 -0.0000000000
2 4 2 2 -0.3324995364 0.0000000000
2 4 3 2 -0.0000000000 0.0000000000
2 4 1 3 -0.0588575455 -0.0000000000
2 4 2 3 0.1177150910 -0.0000000000
2 4 3 3 -0.0000000000 -0.0000000000
2 4 1 4 -2.6136730635 0.0000000000
2 4 2 4 5.2273461271 0.0000000000
2 4 3 4 0.0000000000 0.0000000000
2 4 1 6 0.0000000000 0.0000000000
2 4 3 6 0.0000000000 0.0000000000
2 4 1 7 -0.8957462203 0.0000000000
2 4 2 7 0.8957466533 0.0000000000
2 4 3 7 -0.0000000000 0.0000000000
2 4 1 8 -0.3867721985 0.0000000000
2 4 2 8 0.6698545128 0.0000000000
2 4 3 8 -0.5171224933 0.0000000000
3 4 1 1 0.0000000000 -0.0000000000
3 4 2 1 -0.0000000000 -0.0000000000
3 4 3 1 -5.4060461484 -0.0000000000
3 4 1 2 -0.0000000000 0.0000000000
3 4 2 2 -0.0000000000 0.0000000000
3 4 3 2 -7.9226938298 -0.0000000000
3 4 1 3 0.0000000000 -0.0000000000
3 4 2 3 -0.0000000000 -0.0000000000
3 4 3 3 -1.8902235132 -0.0000000000
3 4 1 4 -0.0000000000 0.0000000000
3 4 2 4 0.0000000000 0.0000000000
3 4 3 4 14.1519027645 0.0000000000
3 4 1 7 -0.7533662009 0.0000000000
3 4 2 7 -0.7533672659 0.0000000000
3 4 3 7 1.9757821671 0.0000000000
3 4 1 8 0.0000000000 0.0000000000
3 4 2 8 -0.0000032544 0.0000000000
3 4 3 8 -0.0000002775 0.0000000000
1 6 2 1 0.0000000000 0.0000000000
1 6 2 2 0.0000000000 0.0000000000
1 6 2 3 0.0000000000 0.0000000000
1 6 2 4 0.0000000000 0.0000000000
1 6 3 6 0.0000000000 0.0000000000
2 6 1 1 0.0000000000 0.0000000000
2 6 1 2 0.0000000000 0.0000000000
2 6 1 3 0.0000000000 0.0000000000
2 6 1 4 0.0000000000 0.0000000000
2 6 3 6 0.0000000000 0.0000000000
3 6 1 1 0.0000000000 0.0000000000
3 6 2 1 0.0000000000 0.0000000000
3 6 1 2 0.0000000000 0.0000000000
3 6 2 2 0.0000000000 0.0000000000
3 6 1 3 0.0000000000 0.0000000000
3 6 2 3 0.0000000000 0.0000000000
3 6 1 4 0.0000000000 0.0000000000
3 6 2 4 0.0000000000 0.0000000000
3 6 1 6 0.0000000000 0.0000000000
3 6 2 6 0.0000000000 0.0000000000
1 7 1 7 3.8565762108 0.0000000000
1 7 2 7 0.8985422076 0.0000000000
1 7 3 7 0.3964713569 0.0000000000
1 7 1 8 0.0000000000 0.0000000000
1 7 2 8 -0.0000000000 0.0000000000
1 7 3 8 0.0000002536 0.0000000000
2 7 1 7 0.8985429956 0.0000000000
2 7 2 7 3.8565756033 0.0000000000
2 7 3 7 0.3964713575 0.0000000000
2 7 1 8 0.0000000000 0.0000000000
2 7 2 8 0.0000000000 0.0000000000
2 7 3 8 0.0000002555 0.0000000000
3 7 1 7 0.3968312085 0.0000000000
3 7 2 7 0.3968304394 0.0000000000
3 7 3 7 3.3347307719 0.0000000000
3 7 1 8 0.0000000000 0.0000000000
3 7 2 8 0.0000000000 0.0000000000
3 7 3 8 0.0000002577 0.0000000000
1 8 1 7 0.0000000000 0.0000000000
1 8 2 7 0.0000000000 0.0000000000
1 8 3 7 0.0000000000 0.0000000000
1 8 1 8 0.6718835130 0.0000000000
1 8 2 8 0.0000000001 0.0000000000
1 8 3 8 -0.0000000000 0.0000000000
2 8 1 7 -0.0000000000 0.0000000000
2 8 2 7 -0.0000000000 0.0000000000
2 8 3 7 -0.0000000000 0.0000000000
2 8 1 8 0.0000000001 0.0000000000
2 8 2 8 0.6718558065 0.0000000000
2 8 3 8 0.0000000000 0.0000000000
3 8 1 7 -0.0000000003 0.0000000000
3 8 2 7 0.0000000001 0.0000000000
3 8 3 7 0.0000000001 0.0000000000
3 8 1 8 -0.0000000000 0.0000000000
3 8 2 8 0.0000000000 0.0000000000
3 8 3 8 1.4788988045 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 0.1011915359 0.0000000000
1 1 2 1 -0.0000000000 -0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 1 2 0.0011550034 -0.0000000000
1 1 2 2 -0.0000000000 0.0000000000
1 1 3 2 -0.0000000000 -0.0000000000
1 1 1 3 -0.0058499383 -0.0000000000
1 1 2 3 0.0000000000 0.0000000000
1 1 3 3 -0.0000000000 0.0000000000
1 1 1 4 -0.0964966010 0.0000000000
1 1 2 4 0.0000000000 0.0000000000
1 1 3 4 0.0000000000 -0.0000000000
2 1 1 1 -0.0000000000 -0.0000000000
2 1 2 1 0.1011915359 0.0000000000
2 1 3 1 -0.0000000000 0.0000000000
2 1 1 2 -0.0000000000 0.0000000000
2 1 2 2 0.0011550034 -0.0000000000
2 1 3 2 -0.0000000000 -0.0000000000
2 1 1 3 0.0000000000 0.0000000000
2 1 2 3 -0.0058499383 0.0000000000
2 1 3 3 0.0000000000 -0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 2 4 -0.0964966010 -0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 1 1 -0.0000000000 0.0000000000
3 1 2 1 -0.0000000000 0.0000000000
3 1 3 1 0.1062185204 -0.0000000000
3 1 1 2 -0.0000000000 -0.0000000000
3 1 2 2 -0.0000000000 -0.0000000000
3 1 3 2 -0.0178012105 -0.0000000000
3 1 1 3 -0.0000000000 0.0000000000
3 1 2 3 0.0000000000 -0.0000000000
3 1 3 3 -0.0525549415 -0.0000000000
3 1 1 4 0.0000000000 -0.0000000000
3 1 2 4 0.0000000000 0.0000000000
3 1 3 4 -0.0358623683 0.0000000000
1 2 1 1 0.0011550034 0.0000000000
1 2 2 1 -0.0000000000 -0.0000000000
1 2 3 1 -0.0000000000 0.0000000000
1 2 1 2 0.1011915359 0.0000000000
1 2 2 2 0.0000000000 -0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 1 3 -0.0964966010 0.0000000000
1 2 2 3 -0.0000000000 0.0000000000
1 2 3 3 -0.0000000000 -0.0000000000
1 2 1 4 -0.0058499383 -0.0000000000
1 2 2 4 -0.0000000000 -0.0000000000
1 2 3 4 -0.0000000000 0.0000000000
2 2 1 1 -0.0000000000 -0.0000000000
2 2 2 1 0.0011550034 0.0000000000
2 2 3 1 -0.0000000000 0.0000000000
2 2 1 2 0.0000000000 -0.0000000000
2 2 2 2 0.1011915359 0.0000000000
2 2 3 2 -0.0000000000 -0.0000000000
2 2 1 3 -0.0000000000 0.0000000000
2 2 2 3 -0.0964966010 0.0000000000
2 2 3 3 0.0000000000 0.0000000000
2 2 1 4 -0.0000000000 -0.0000000000
2 2 2 4 -0.0058499383 -0.0000000000
2 2 3 4 -0.0000000000 -0.0000000000
3 2 1 1 -0.0000000000 0.0000000000
3 2 2 1 -0.0000000000 0.0000000000
3 2 3 1 -0.0178012105 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 -0.0000000000 -0.0000000000
3 2 3 2 0.1062185204 -0.0000000000
3 2 1 3 -0.0000000000 -0.0000000000
3 2 2 3 0.0000000000 0.0000000000
3 2 3 3 -0.0358623683 0.0000000000
3 2 1 4 -0.0000000000 0.0000000000
3 2 2 4 -0.0000000000 -0.0000000000
3 2 3 4 -0.0525549415 0.0000000000
1 3 1 1 -0.0058501582 0.0000000000
1 3 2 1 0.0000000000 -0.0000000000
1 3 3 1 -0.0000000000 -0.0000000000
1 3 1 2 -0.0964960645 -0.0000000000
1 3 2 2 0.0000000000 -0.0000000000
1 3 3 2 -0.0000000000 0.0000000000
1 3 1 3 0.1002750863 -0.0000000000
1 3 2 3 -0.0000000000 0.0000000000
1 3 3 3 0.0000000000 -0.0000000000
1 3 1 4 0.0020711364 0.0000000000
1 3 2 4 0.0000000000 0.0000000000
1 3 3 4 0.0000000000 0.0000000000
2 3 1 1 0.0000000000 -0.0000000000
2 3 2 1 -0.0058501582 -0.0000000000
2 3 3 1 0.0000000000 0.0000000000
2 3 1 2 -0.0000000000 -0.0000000000
2 3 2 2 -0.0964960645 -0.0000000000
2 3 3 2 0.0000000000 -0.0000000000
2 3 1 3 -0.0000000000 0.0000000000
2 3 2 3 0.1002750863 -0.0000000000
2 3 3 3 -0.0000000000 -0.0000000000
2 3 1 4 0.0000000000 0.0000000000
2 3 2 4 0.0020711364 0.0000000000
2 3 3 4 0.0000000000 0.0000000000
3 3 1 1 -0.0000000000 -0.0000000000
3 3 2 1 0.0000000000 0.0000000000
3 3 3 1 -0.0525571844 0.0000000000
3 3 1 2 -0.0000000000 0.0000000000
3 3 2 2 0.0000000000 -0.0000000000
3 3 3 2 -0.0358623683 -0.0000000000
3 3 1 3 0.0000000000 -0.0000000000
3 3 2 3 -0.0000000000 -0.0000000000
3 3 3 3 0.1009588263 0.0000000000
3 3 1 4 0.0000000000 0.0000000000
3 3 2 4 0.0000000000 0.0000000000
3 3 3 4 -0.0125392736 0.0000000000
1 4 1 1 -0.0964960645 -0.0000000000
1 4 2 1 0.0000000000 -0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 1 2 -0.0058501582 0.0000000000
1 4 2 2 -0.0000000000 0.0000000000
1 4 3 2 -0.0000000000 -0.0000000000
1 4 1 3 0.0020711364 -0.0000000000
1 4 2 3 0.0000000000 -0.0000000000
1 4 3 3 0.0000000000 -0.0000000000
1 4 1 4 0.1002750863 0.0000000000
1 4 2 4 -0.0000000000 0.0000000000
1 4 3 4 -0.0000000000 -0.0000000000
2 4 1 1 0.0000000000 -0.0000000000
2 4 2 1 -0.0964960645 0.0000000000
2 4 3 1 0.0000000000 -0.0000000000
2 4 1 2 -0.0000000000 0.0000000000
2 4 2 2 -0.0058501582 0.0000000000
2 4 3 2 -0.0000000000 0.0000000000
2 4 1 3 0.0000000000 -0.0000000000
2 4 2 3 0.0020711364 -0.0000000000
2 4 3 3 0.0000000000 -0.0000000000
2 4 1 4 -0.0000000000 0.0000000000
2 4 2 4 0.1002750863 0.0000000000
2 4 3 4 -0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
3 4 2 1 0.0000000000 -0.0000000000
3 4 3 1 -0.0358623683 -0.0000000000
3 4 1 2 -0.0000000000 -0.0000000000
3 4 2 2 -0.0000000000 0.0000000000
3 4 3 2 -0.0525571844 -0.0000000000
3 4 1 3 0.0000000000 -0.0000000000
3 4 2 3 0.0000000000 -0.0000000000
3 4 3 3 -0.0125392736 -0.0000000000
3 4 1 4 -0.0000000000 -0.0000000000
3 4 2 4 -0.0000000000 0.0000000000
3 4 3 4 0.1009588263 0.0000000000
Rigid-atom elastic tensor , in cartesian coordinates,
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 7 1 7 0.0063815689 0.0000000000
1 7 2 7 0.0014868393 0.0000000000
1 7 3 7 0.0006560506 0.0000000000
1 7 1 8 0.0000000000 0.0000000000
1 7 2 8 -0.0000000000 0.0000000000
1 7 3 8 0.0000000004 0.0000000000
2 7 1 7 0.0014868406 0.0000000000
2 7 2 7 0.0063815679 0.0000000000
2 7 3 7 0.0006560506 0.0000000000
2 7 1 8 0.0000000000 0.0000000000
2 7 2 8 0.0000000000 0.0000000000
2 7 3 8 0.0000000004 0.0000000000
3 7 1 7 0.0006566461 0.0000000000
3 7 2 7 0.0006566448 0.0000000000
3 7 3 7 0.0055180588 0.0000000000
3 7 1 8 0.0000000000 0.0000000000
3 7 2 8 0.0000000000 0.0000000000
3 7 3 8 0.0000000004 0.0000000000
1 8 1 7 0.0000000000 0.0000000000
1 8 2 7 0.0000000000 0.0000000000
1 8 3 7 0.0000000000 0.0000000000
1 8 1 8 0.0011117817 0.0000000000
1 8 2 8 0.0000000000 0.0000000000
1 8 3 8 -0.0000000000 0.0000000000
2 8 1 7 -0.0000000000 0.0000000000
2 8 2 7 -0.0000000000 0.0000000000
2 8 3 7 -0.0000000000 0.0000000000
2 8 1 8 0.0000000000 0.0000000000
2 8 2 8 0.0011117359 0.0000000000
2 8 3 8 0.0000000000 0.0000000000
3 8 1 7 -0.0000000000 0.0000000000
3 8 2 7 0.0000000000 0.0000000000
3 8 3 7 0.0000000000 0.0000000000
3 8 1 8 -0.0000000000 0.0000000000
3 8 2 8 0.0000000000 0.0000000000
3 8 3 8 0.0024471692 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 7 0.1262079302 0.0000000000
1 1 2 7 -0.1262079422 0.0000000000
1 1 3 7 0.0000000000 0.0000000000
1 1 1 8 -0.0000000000 0.0000000000
1 1 2 8 -0.1037444282 0.0000000000
1 1 3 8 -0.0000000013 0.0000000000
2 1 1 7 0.0000000000 0.0000000000
2 1 2 7 0.0000000000 0.0000000000
2 1 3 7 0.0000000000 0.0000000000
2 1 1 8 -0.1037529541 0.0000000000
2 1 2 8 0.0000000000 0.0000000000
2 1 3 8 -0.1262008588 0.0000000000
3 1 1 7 -0.0623985964 0.0000000000
3 1 2 7 -0.0623986424 0.0000000000
3 1 3 7 0.1626223324 0.0000000000
3 1 1 8 -0.0000000000 0.0000000000
3 1 2 8 0.0000006285 0.0000000000
3 1 3 8 -0.0000000119 0.0000000000
1 2 1 7 -0.1262079302 0.0000000000
1 2 2 7 0.1262079422 0.0000000000
1 2 3 7 -0.0000000000 0.0000000000
1 2 1 8 0.0000000000 0.0000000000
1 2 2 8 -0.1037444282 0.0000000000
1 2 3 8 0.0000000013 0.0000000000
2 2 1 7 -0.0000000000 0.0000000000
2 2 2 7 -0.0000000000 0.0000000000
2 2 3 7 -0.0000000000 0.0000000000
2 2 1 8 -0.1037529541 0.0000000000
2 2 2 8 0.0000000000 0.0000000000
2 2 3 8 0.1262008588 0.0000000000
3 2 1 7 -0.0623985964 0.0000000000
3 2 2 7 -0.0623986424 0.0000000000
3 2 3 7 0.1626223324 0.0000000000
3 2 1 8 0.0000000000 0.0000000000
3 2 2 8 -0.0000006284 0.0000000000
3 2 3 8 -0.0000000119 0.0000000000
1 3 1 7 0.1371963749 0.0000000000
1 3 2 7 -0.1371964412 0.0000000000
1 3 3 7 0.0000000000 0.0000000000
1 3 1 8 -0.0000000000 0.0000000000
1 3 2 8 0.1037444282 0.0000000000
1 3 3 8 -0.0000000116 0.0000000000
2 3 1 7 -0.0000000000 0.0000000000
2 3 2 7 -0.0000000000 0.0000000000
2 3 3 7 -0.0000000000 0.0000000000
2 3 1 8 0.1037529541 0.0000000000
2 3 2 8 -0.0000000000 0.0000000000
2 3 3 8 -0.1371866249 0.0000000000
3 3 1 7 0.0623985964 0.0000000000
3 3 2 7 0.0623986424 0.0000000000
3 3 3 7 -0.1626223324 0.0000000000
3 3 1 8 0.0000000000 0.0000000000
3 3 2 8 -0.0000002651 0.0000000000
3 3 3 8 0.0000000119 0.0000000000
1 4 1 7 -0.1371963749 0.0000000000
1 4 2 7 0.1371964412 0.0000000000
1 4 3 7 -0.0000000000 0.0000000000
1 4 1 8 -0.0000000000 0.0000000000
1 4 2 8 0.1037444282 0.0000000000
1 4 3 8 0.0000000116 0.0000000000
2 4 1 7 0.0000000000 0.0000000000
2 4 2 7 0.0000000000 0.0000000000
2 4 3 7 0.0000000000 0.0000000000
2 4 1 8 0.1037529541 0.0000000000
2 4 2 8 -0.0000000000 0.0000000000
2 4 3 8 0.1371866249 0.0000000000
3 4 1 7 0.0623985964 0.0000000000
3 4 2 7 0.0623986424 0.0000000000
3 4 3 7 -0.1626223324 0.0000000000
3 4 1 8 0.0000000000 0.0000000000
3 4 2 8 0.0000002651 0.0000000000
3 4 3 8 0.0000000119 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 2.997417E-04 2.997417E-04
8.982450E-04 1.563677E-03 1.595533E-03 1.631907E-03 1.631907E-03
1.682338E-03 1.682338E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 6.578571E+01 6.578571E+01
- 1.971420E+02 3.431874E+02 3.501789E+02 3.581621E+02 3.581621E+02
- 3.692305E+02 3.692305E+02
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.5389648144E+00 7.5389648144E+00 1.2277795374E+01 Bohr
amu 2.69815390E+01 7.49215900E+01
ecut 6.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
etotal1 -1.7145176622E+01
etotal2 -1.7145176622E+01
etotal3 -1.7145122271E+01
etotal4 -1.7145229981E+01
etotal5 -1.7145066928E+01
etotal6 -1.7145282350E+01
etotal22 -1.7145176622E+01
etotal23 -1.7145176504E+01
etotal24 -1.7145176504E+01
etotal25 -1.7145176148E+01
etotal26 -1.7145176148E+01
etotal12 1.4987596815E+00
etotal13 1.4786883977E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -1.4349081826E-03
-0.0000000000E+00 -0.0000000000E+00 -1.4349081826E-03
-0.0000000000E+00 -0.0000000000E+00 1.4349081826E-03
-0.0000000000E+00 -0.0000000000E+00 1.4349081826E-03
fcart2 -0.0000000000E+00 -0.0000000000E+00 -1.4349083212E-03
-0.0000000000E+00 -0.0000000000E+00 -1.4349083212E-03
-0.0000000000E+00 -0.0000000000E+00 1.4349083212E-03
-0.0000000000E+00 -0.0000000000E+00 1.4349083212E-03
fcart3 -6.4969287051E-05 4.5425174541E-21 -1.4025384825E-03
6.4969287051E-05 -8.1378458552E-21 -1.4025384825E-03
-7.1721809961E-05 4.1632618601E-21 1.4025384825E-03
7.1721809961E-05 -5.6793345896E-22 1.4025384825E-03
fcart4 6.3391611929E-05 2.3543530951E-21 -1.4656199920E-03
-6.3391611929E-05 -2.3543530951E-21 -1.4656199920E-03
6.8267764878E-05 6.2375805564E-22 1.4656199920E-03
-6.8267764878E-05 -6.2375805564E-22 1.4656199920E-03
fcart5 -1.3005813451E-04 2.9534719937E-21 -1.3702148202E-03
1.3005813451E-04 -2.9534719937E-21 -1.3702148202E-03
-1.4260939681E-04 -1.3345356638E-21 1.3702148202E-03
1.4260939681E-04 1.3345356638E-21 1.3702148202E-03
fcart6 1.2664966922E-04 -8.3299068658E-21 -1.4966305522E-03
-1.2664966922E-04 8.7443000900E-21 -1.4966305522E-03
1.3737643693E-04 -1.3257324693E-20 1.4966305522E-03
-1.3737643693E-04 1.2842931469E-20 1.4966305522E-03
fcart22 -0.0000000000E+00 -0.0000000000E+00 -1.4349083212E-03
-0.0000000000E+00 -0.0000000000E+00 -1.4349083212E-03
-0.0000000000E+00 -0.0000000000E+00 1.4349083212E-03
-0.0000000000E+00 -0.0000000000E+00 1.4349083212E-03
fcart23 1.3486218424E-04 7.7447813667E-05 -1.4339084499E-03
8.0380791977E-07 7.8323039116E-07 -1.4349078136E-03
-8.3766027065E-06 -6.0322244401E-06 1.4346150759E-03
-1.2728938945E-04 -7.2198819618E-05 1.4342011876E-03
fcart24 -1.3540434444E-04 -7.8590866584E-05 -1.4338991915E-03
-4.2217185129E-07 9.7818293468E-08 -1.4349377338E-03
7.0107049661E-06 2.8663803547E-06 1.4346663057E-03
1.2881581133E-04 7.5626667935E-05 1.4341706196E-03
fcart25 2.6985459904E-04 1.5594269935E-04 -1.4335437181E-03
1.3542665244E-06 1.0545792443E-06 -1.4349919640E-03
-1.6002522540E-05 -1.0337768461E-05 1.4346714310E-03
-2.5520634303E-04 -1.4665951013E-04 1.4338642512E-03
fcart26 -2.7077897841E-04 -1.5626442085E-04 -1.4336030907E-03
-9.9859316680E-07 -2.4065256308E-07 -1.4348985818E-03
1.4683000567E-05 7.2968822454E-06 1.4345944373E-03
2.5709457101E-04 1.4920819117E-04 1.4339072352E-03
fcart12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
getwfk6 1
getwfk22 1
getwfk23 1
getwfk24 1
getwfk25 1
getwfk26 1
getwfk12 1
getwfk13 1
iscf1 17
iscf2 17
iscf3 17
iscf4 17
iscf5 17
iscf6 17
iscf22 17
iscf23 17
iscf24 17
iscf25 17
iscf26 17
iscf12 7
iscf13 7
ixc 7
jdtset 1 2 3 4 5 6 22 23 24 25
26 12 13
kpt1 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
kpt2 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
kpt3 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
kpt4 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
kpt5 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
kpt6 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
kpt22 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
kpt23 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
kpt24 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
kpt25 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
kpt26 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
kpt12 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
kpt13 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
kptopt1 1
kptopt2 1
kptopt3 1
kptopt4 1
kptopt5 1
kptopt6 1
kptopt22 1
kptopt23 1
kptopt24 1
kptopt25 1
kptopt26 1
kptopt12 3
kptopt13 3
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen1 1.50779296E+01
kptrlen2 1.50779296E+01
kptrlen3 1.50722758E+01
kptrlen4 1.50779296E+01
kptrlen5 1.50666226E+01
kptrlen6 1.50779296E+01
kptrlen22 1.50779296E+01
kptrlen23 1.50779296E+01
kptrlen24 1.50779296E+01
kptrlen25 1.50779296E+01
kptrlen26 1.50779296E+01
kptrlen12 1.50779296E+01
kptrlen13 1.50779296E+01
P mkmem1 2
P mkmem2 2
P mkmem3 3
P mkmem4 3
P mkmem5 3
P mkmem6 3
P mkmem22 2
P mkmem23 4
P mkmem24 4
P mkmem25 4
P mkmem26 4
P mkmem12 8
P mkmem13 8
P mkqmem1 2
P mkqmem2 2
P mkqmem3 3
P mkqmem4 3
P mkqmem5 3
P mkqmem6 3
P mkqmem22 2
P mkqmem23 4
P mkqmem24 4
P mkqmem25 4
P mkqmem26 4
P mkqmem12 8
P mkqmem13 8
P mk1mem1 2
P mk1mem2 2
P mk1mem3 3
P mk1mem4 3
P mk1mem5 3
P mk1mem6 3
P mk1mem22 2
P mk1mem23 4
P mk1mem24 4
P mk1mem25 4
P mk1mem26 4
P mk1mem12 8
P mk1mem13 8
natom 4
nband1 10
nband2 10
nband3 10
nband4 10
nband5 10
nband6 10
nband22 10
nband23 10
nband24 10
nband25 10
nband26 10
nband12 10
nband13 10
nbdbuf1 0
nbdbuf2 0
nbdbuf3 0
nbdbuf4 0
nbdbuf5 0
nbdbuf6 0
nbdbuf22 0
nbdbuf23 0
nbdbuf24 0
nbdbuf25 0
nbdbuf26 0
nbdbuf12 2
nbdbuf13 2
ndtset 13
ngfft 18 18 30
ngfftdg 18 18 30
nkpt1 2
nkpt2 2
nkpt3 3
nkpt4 3
nkpt5 3
nkpt6 3
nkpt22 2
nkpt23 4
nkpt24 4
nkpt25 4
nkpt26 4
nkpt12 8
nkpt13 8
nline1 20
nline2 4
nline3 4
nline4 4
nline5 4
nline6 4
nline22 4
nline23 4
nline24 4
nline25 4
nline26 4
nline12 4
nline13 4
nqpt1 0
nqpt2 0
nqpt3 0
nqpt4 0
nqpt5 0
nqpt6 0
nqpt22 0
nqpt23 0
nqpt24 0
nqpt25 0
nqpt26 0
nqpt12 1
nqpt13 1
nstep 200
nsym1 12
nsym2 12
nsym3 4
nsym4 4
nsym5 4
nsym6 4
nsym22 12
nsym23 1
nsym24 1
nsym25 1
nsym26 1
nsym12 12
nsym13 12
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
occ5 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
occ6 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
occ22 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
occ23 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
occ24 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
occ25 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
occ26 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
occ12 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
occ13 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
occopt 7
optdriver1 0
optdriver2 0
optdriver3 0
optdriver4 0
optdriver5 0
optdriver6 0
optdriver22 0
optdriver23 0
optdriver24 0
optdriver25 0
optdriver26 0
optdriver12 1
optdriver13 1
pawecutdg 6.00000000E+00 Hartree
prtden 0
prteig 0
prtpot1 0
prtpot2 0
prtpot3 0
prtpot4 0
prtpot5 0
prtpot6 0
prtpot22 0
prtpot23 0
prtpot24 0
prtpot25 0
prtpot26 0
prtpot12 1
prtpot13 1
prtvol 10
prtwf1 1
prtwf2 0
prtwf3 0
prtwf4 0
prtwf5 0
prtwf6 0
prtwf22 0
prtwf23 0
prtwf24 0
prtwf25 0
prtwf26 0
prtwf12 0
prtwf13 0
rfphon1 0
rfphon2 0
rfphon3 0
rfphon4 0
rfphon5 0
rfphon6 0
rfphon22 0
rfphon23 0
rfphon24 0
rfphon25 0
rfphon26 0
rfphon12 1
rfphon13 1
rfstrs1 0
rfstrs2 0
rfstrs3 0
rfstrs4 0
rfstrs5 0
rfstrs6 0
rfstrs22 0
rfstrs23 0
rfstrs24 0
rfstrs25 0
rfstrs26 0
rfstrs12 3
rfstrs13 3
rprim1 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
rprim2 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
rprim3 8.6559239108E-01 5.0000000000E-01 0.0000000000E+00
-8.6559239108E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
rprim4 8.6645841649E-01 5.0000000000E-01 0.0000000000E+00
-8.6645841649E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
rprim5 8.6515937838E-01 5.0000000000E-01 0.0000000000E+00
-8.6515937838E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
rprim6 8.6689142919E-01 5.0000000000E-01 0.0000000000E+00
-8.6689142919E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
rprim22 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
rprim23 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
rprim24 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
rprim25 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
rprim26 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
rprim12 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
rprim13 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01
spgroup1 186
spgroup2 186
spgroup3 36
spgroup4 36
spgroup5 36
spgroup6 36
spgroup22 186
spgroup23 1
spgroup24 1
spgroup25 1
spgroup26 1
spgroup12 186
spgroup13 186
strten1 -1.7822968169E-04 -1.7822968169E-04 9.1062542864E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 -1.7822966329E-04 -1.7822966329E-04 9.1062558041E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 -1.8152857862E-04 -1.7904116582E-04 9.0788201243E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 -1.7496941166E-04 -1.7745137132E-04 9.1305951740E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 -1.8481348302E-04 -1.7983782092E-04 9.0527236117E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten6 -1.7168731244E-04 -1.7665459296E-04 9.1564614390E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten22 -1.7822966329E-04 -1.7822966329E-04 9.1062558041E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten23 -1.7796459426E-04 -1.7851574267E-04 9.1050672218E-05
-1.3202492078E-07 -2.2888087129E-07 -1.5579433318E-07
strten24 -1.7851922465E-04 -1.7796091102E-04 9.1050869823E-05
1.3222895437E-07 2.2886102159E-07 1.6421146242E-07
strten25 -1.7768920475E-04 -1.7879436241E-04 9.1050753415E-05
-2.6499524934E-07 -4.5727123276E-07 -3.1679337386E-07
strten26 -1.7879803715E-04 -1.7768454591E-04 9.1050830130E-05
2.6356241618E-07 4.5818192173E-07 3.2375919533E-07
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
symafm2 1 1 1 1 1 1 1 1 1 1
1 1
symafm3 1 1 1 1
symafm4 1 1 1 1
symafm5 1 1 1 1
symafm6 1 1 1 1
symafm22 1 1 1 1 1 1 1 1 1 1
1 1
symafm23 1
symafm24 1
symafm25 1
symafm26 1
symafm12 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
symrel1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
1 1 0 -1 0 0 0 0 1 -1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 1 0 0 -1 -1 0 0 0 1
0 -1 0 1 1 0 0 0 1 1 1 0 0 -1 0 0 0 1
symrel2 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
1 1 0 -1 0 0 0 0 1 -1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 1 0 0 -1 -1 0 0 0 1
0 -1 0 1 1 0 0 0 1 1 1 0 0 -1 0 0 0 1
symrel3 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
-1 0 0 0 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
symrel4 1 0 0 0 1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
-1 0 0 0 -1 0 0 0 1 0 1 0 1 0 0 0 0 1
symrel5 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
-1 0 0 0 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
symrel6 1 0 0 0 1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
-1 0 0 0 -1 0 0 0 1 0 1 0 1 0 0 0 0 1
symrel22 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
1 1 0 -1 0 0 0 0 1 -1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 1 0 0 -1 -1 0 0 0 1
0 -1 0 1 1 0 0 0 1 1 1 0 0 -1 0 0 0 1
symrel23 1 0 0 0 1 0 0 0 1
symrel24 1 0 0 0 1 0 0 0 1
symrel25 1 0 0 0 1 0 0 0 1
symrel26 1 0 0 0 1 0 0 0 1
symrel12 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
1 1 0 -1 0 0 0 0 1 -1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 1 0 0 -1 -1 0 0 0 1
0 -1 0 1 1 0 0 0 1 1 1 0 0 -1 0 0 0 1
symrel13 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
1 1 0 -1 0 0 0 0 1 -1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 1 0 0 -1 -1 0 0 0 1
0 -1 0 1 1 0 0 0 1 1 1 0 0 -1 0 0 0 1
tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
tnons4 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
tnons5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
tnons6 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
tnons22 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
tnons23 0.0000000 0.0000000 0.0000000
tnons24 0.0000000 0.0000000 0.0000000
tnons25 0.0000000 0.0000000 0.0000000
tnons26 0.0000000 0.0000000 0.0000000
tnons12 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
tnons13 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 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
tolvrs22 1.00000000E-08
tolvrs23 1.00000000E-08
tolvrs24 1.00000000E-08
tolvrs25 1.00000000E-08
tolvrs26 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
tolwfr22 0.00000000E+00
tolwfr23 0.00000000E+00
tolwfr24 0.00000000E+00
tolwfr25 0.00000000E+00
tolwfr26 0.00000000E+00
tolwfr12 0.00000000E+00
tolwfr13 0.00000000E+00
tsmear 5.00000000E-03 Hartree
typat 1 1 2 2
usexcnhat1 1
usexcnhat2 1
usexcnhat3 1
usexcnhat4 1
usexcnhat5 1
usexcnhat6 1
usexcnhat22 1
usexcnhat23 1
usexcnhat24 1
usexcnhat25 1
usexcnhat26 1
usexcnhat12 1
usexcnhat13 0
useylm 1
wtk1 0.25000 0.75000
wtk2 0.25000 0.75000
wtk3 0.25000 0.50000 0.25000
wtk4 0.25000 0.50000 0.25000
wtk5 0.25000 0.50000 0.25000
wtk6 0.25000 0.50000 0.25000
wtk22 0.25000 0.75000
wtk23 0.25000 0.25000 0.25000 0.25000
wtk24 0.25000 0.25000 0.25000 0.25000
wtk25 0.25000 0.25000 0.25000 0.25000
wtk26 0.25000 0.25000 0.25000 0.25000
wtk12 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
wtk13 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
xangst1 -1.1516545412E+00 1.9947241781E+00 0.0000000000E+00
1.1516545412E+00 1.9947241781E+00 3.2485647418E+00
-1.1516545412E+00 1.9947241781E+00 2.4434786836E+00
1.1516545412E+00 1.9947241781E+00 5.6920434254E+00
xangst2 -1.1516545412E+00 1.9947241781E+00 0.0000000000E+00
1.1516545412E+00 1.9947241781E+00 3.2485647418E+00
-1.1516545412E+00 1.9947241781E+00 2.4434786836E+00
1.1516545412E+00 1.9947241781E+00 5.6920434254E+00
xangst3 -1.1510787139E+00 1.9947241781E+00 0.0000000000E+00
1.1510787139E+00 1.9947241781E+00 3.2485647418E+00
-1.1510787139E+00 1.9947241781E+00 2.4434786836E+00
1.1510787139E+00 1.9947241781E+00 5.6920434254E+00
xangst4 -1.1522303684E+00 1.9947241781E+00 0.0000000000E+00
1.1522303684E+00 1.9947241781E+00 3.2485647418E+00
-1.1522303684E+00 1.9947241781E+00 2.4434786836E+00
1.1522303684E+00 1.9947241781E+00 5.6920434254E+00
xangst5 -1.1505028866E+00 1.9947241781E+00 0.0000000000E+00
1.1505028866E+00 1.9947241781E+00 3.2485647418E+00
-1.1505028866E+00 1.9947241781E+00 2.4434786836E+00
1.1505028866E+00 1.9947241781E+00 5.6920434254E+00
xangst6 -1.1528061957E+00 1.9947241781E+00 0.0000000000E+00
1.1528061957E+00 1.9947241781E+00 3.2485647418E+00
-1.1528061957E+00 1.9947241781E+00 2.4434786836E+00
1.1528061957E+00 1.9947241781E+00 5.6920434254E+00
xangst22 -1.1516545412E+00 1.9947241781E+00 0.0000000000E+00
1.1516545412E+00 1.9947241781E+00 3.2485647418E+00
-1.1516545412E+00 1.9947241781E+00 2.4434786836E+00
1.1516545412E+00 1.9947241781E+00 5.6920434254E+00
xangst23 -1.1523455339E+00 1.9943252332E+00 0.0000000000E+00
1.1516545412E+00 1.9947241781E+00 3.2485647418E+00
-1.1516545412E+00 1.9947241781E+00 2.4434786836E+00
1.1516545412E+00 1.9947241781E+00 5.6920434254E+00
xangst24 -1.1509635484E+00 1.9951231229E+00 0.0000000000E+00
1.1516545412E+00 1.9947241781E+00 3.2485647418E+00
-1.1516545412E+00 1.9947241781E+00 2.4434786836E+00
1.1516545412E+00 1.9947241781E+00 5.6920434254E+00
xangst25 -1.1530365266E+00 1.9939262884E+00 0.0000000000E+00
1.1516545412E+00 1.9947241781E+00 3.2485647418E+00
-1.1516545412E+00 1.9947241781E+00 2.4434786836E+00
1.1516545412E+00 1.9947241781E+00 5.6920434254E+00
xangst26 -1.1502725557E+00 1.9955220677E+00 0.0000000000E+00
1.1516545412E+00 1.9947241781E+00 3.2485647418E+00
-1.1516545412E+00 1.9947241781E+00 2.4434786836E+00
1.1516545412E+00 1.9947241781E+00 5.6920434254E+00
xangst12 -1.1516545412E+00 1.9947241781E+00 0.0000000000E+00
1.1516545412E+00 1.9947241781E+00 3.2485647418E+00
-1.1516545412E+00 1.9947241781E+00 2.4434786836E+00
1.1516545412E+00 1.9947241781E+00 5.6920434254E+00
xangst13 -1.1516545412E+00 1.9947241781E+00 0.0000000000E+00
1.1516545412E+00 1.9947241781E+00 3.2485647418E+00
-1.1516545412E+00 1.9947241781E+00 2.4434786836E+00
1.1516545412E+00 1.9947241781E+00 5.6920434254E+00
xcart1 -2.1763116825E+00 3.7694824072E+00 0.0000000000E+00
2.1763116825E+00 3.7694824072E+00 6.1388976870E+00
-2.1763116825E+00 3.7694824072E+00 4.6175055235E+00
2.1763116825E+00 3.7694824072E+00 1.0756403210E+01
xcart2 -2.1763116825E+00 3.7694824072E+00 0.0000000000E+00
2.1763116825E+00 3.7694824072E+00 6.1388976870E+00
-2.1763116825E+00 3.7694824072E+00 4.6175055235E+00
2.1763116825E+00 3.7694824072E+00 1.0756403210E+01
xcart3 -2.1752235267E+00 3.7694824072E+00 0.0000000000E+00
2.1752235267E+00 3.7694824072E+00 6.1388976870E+00
-2.1752235267E+00 3.7694824072E+00 4.6175055235E+00
2.1752235267E+00 3.7694824072E+00 1.0756403210E+01
xcart4 -2.1773998383E+00 3.7694824072E+00 0.0000000000E+00
2.1773998383E+00 3.7694824072E+00 6.1388976870E+00
-2.1773998383E+00 3.7694824072E+00 4.6175055235E+00
2.1773998383E+00 3.7694824072E+00 1.0756403210E+01
xcart5 -2.1741353708E+00 3.7694824072E+00 0.0000000000E+00
2.1741353708E+00 3.7694824072E+00 6.1388976870E+00
-2.1741353708E+00 3.7694824072E+00 4.6175055235E+00
2.1741353708E+00 3.7694824072E+00 1.0756403210E+01
xcart6 -2.1784879942E+00 3.7694824072E+00 0.0000000000E+00
2.1784879942E+00 3.7694824072E+00 6.1388976870E+00
-2.1784879942E+00 3.7694824072E+00 4.6175055235E+00
2.1784879942E+00 3.7694824072E+00 1.0756403210E+01
xcart22 -2.1763116825E+00 3.7694824072E+00 0.0000000000E+00
2.1763116825E+00 3.7694824072E+00 6.1388976870E+00
-2.1763116825E+00 3.7694824072E+00 4.6175055235E+00
2.1763116825E+00 3.7694824072E+00 1.0756403210E+01
xcart23 -2.1776174695E+00 3.7687285107E+00 0.0000000000E+00
2.1763116825E+00 3.7694824072E+00 6.1388976870E+00
-2.1763116825E+00 3.7694824072E+00 4.6175055235E+00
2.1763116825E+00 3.7694824072E+00 1.0756403210E+01
xcart24 -2.1750058955E+00 3.7702363037E+00 0.0000000000E+00
2.1763116825E+00 3.7694824072E+00 6.1388976870E+00
-2.1763116825E+00 3.7694824072E+00 4.6175055235E+00
2.1763116825E+00 3.7694824072E+00 1.0756403210E+01
xcart25 -2.1789232565E+00 3.7679746142E+00 0.0000000000E+00
2.1763116825E+00 3.7694824072E+00 6.1388976870E+00
-2.1763116825E+00 3.7694824072E+00 4.6175055235E+00
2.1763116825E+00 3.7694824072E+00 1.0756403210E+01
xcart26 -2.1737001085E+00 3.7709902002E+00 0.0000000000E+00
2.1763116825E+00 3.7694824072E+00 6.1388976870E+00
-2.1763116825E+00 3.7694824072E+00 4.6175055235E+00
2.1763116825E+00 3.7694824072E+00 1.0756403210E+01
xcart12 -2.1763116825E+00 3.7694824072E+00 0.0000000000E+00
2.1763116825E+00 3.7694824072E+00 6.1388976870E+00
-2.1763116825E+00 3.7694824072E+00 4.6175055235E+00
2.1763116825E+00 3.7694824072E+00 1.0756403210E+01
xcart13 -2.1763116825E+00 3.7694824072E+00 0.0000000000E+00
2.1763116825E+00 3.7694824072E+00 6.1388976870E+00
-2.1763116825E+00 3.7694824072E+00 4.6175055235E+00
2.1763116825E+00 3.7694824072E+00 1.0756403210E+01
xred1 3.3333333333E-01 6.6666666667E-01 0.0000000000E+00
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
3.3333333333E-01 6.6666666667E-01 3.7608588373E-01
6.6666666667E-01 3.3333333333E-01 8.7608588373E-01
xred2 3.3333333333E-01 6.6666666667E-01 0.0000000000E+00
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
3.3333333333E-01 6.6666666667E-01 3.7608588373E-01
6.6666666667E-01 3.3333333333E-01 8.7608588373E-01
xred3 3.3333333333E-01 6.6666666667E-01 0.0000000000E+00
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
3.3333333333E-01 6.6666666667E-01 3.7608588373E-01
6.6666666667E-01 3.3333333333E-01 8.7608588373E-01
xred4 3.3333333333E-01 6.6666666667E-01 0.0000000000E+00
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
3.3333333333E-01 6.6666666667E-01 3.7608588373E-01
6.6666666667E-01 3.3333333333E-01 8.7608588373E-01
xred5 3.3333333333E-01 6.6666666667E-01 0.0000000000E+00
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
3.3333333333E-01 6.6666666667E-01 3.7608588373E-01
6.6666666667E-01 3.3333333333E-01 8.7608588373E-01
xred6 3.3333333333E-01 6.6666666667E-01 0.0000000000E+00
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
3.3333333333E-01 6.6666666667E-01 3.7608588373E-01
6.6666666667E-01 3.3333333333E-01 8.7608588373E-01
xred22 3.3333333333E-01 6.6666666667E-01 0.0000000000E+00
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
3.3333333333E-01 6.6666666667E-01 3.7608588373E-01
6.6666666667E-01 3.3333333333E-01 8.7608588373E-01
xred23 3.3313333333E-01 6.6666666667E-01 0.0000000000E+00
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
3.3333333333E-01 6.6666666667E-01 3.7608588373E-01
6.6666666667E-01 3.3333333333E-01 8.7608588373E-01
xred24 3.3353333333E-01 6.6666666667E-01 0.0000000000E+00
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
3.3333333333E-01 6.6666666667E-01 3.7608588373E-01
6.6666666667E-01 3.3333333333E-01 8.7608588373E-01
xred25 3.3293333333E-01 6.6666666667E-01 0.0000000000E+00
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
3.3333333333E-01 6.6666666667E-01 3.7608588373E-01
6.6666666667E-01 3.3333333333E-01 8.7608588373E-01
xred26 3.3373333333E-01 6.6666666667E-01 0.0000000000E+00
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
3.3333333333E-01 6.6666666667E-01 3.7608588373E-01
6.6666666667E-01 3.3333333333E-01 8.7608588373E-01
xred12 3.3333333333E-01 6.6666666667E-01 0.0000000000E+00
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
3.3333333333E-01 6.6666666667E-01 3.7608588373E-01
6.6666666667E-01 3.3333333333E-01 8.7608588373E-01
xred13 3.3333333333E-01 6.6666666667E-01 0.0000000000E+00
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
3.3333333333E-01 6.6666666667E-01 3.7608588373E-01
6.6666666667E-01 3.3333333333E-01 8.7608588373E-01
znucl 13.00000 33.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Projector augmented-wave formulation of response to strain and electric-field perturbation
- within density functional perturbation theory
- A. Martin, M. Torrent, and R. Caracas. Phys. Rev. B 99, 094112 (2019)
- Comment: in case Elastic constants, Born Effective charges, piezoelectric tensor
- are computed within the Projector Augmented-Wave (PAW) approach.
- Strong suggestion to cite this paper in your publications.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#martin2019
-
- [2] 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= 30.4 wall= 30.9
================================================================================
Calculation completed.
.Delivered 28 WARNINGs and 50 COMMENTs to log file.
+Overall time at end (sec) : cpu= 30.4 wall= 30.9
Reference in New Issue View Git Blame Copy Permalink