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.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 19h12 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v7_t03/t03.abi
- output file -> t03.abo
- root for input files -> t03i
- root for output files -> t03o
DATASET 11 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 11.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 4
mpw = 164 nfft = 4096 nkpt = 4
================================================================================
P This job should need less than 2.259 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.042 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 12 : space group R3 m (#160); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 12.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 10
mpw = 164 nfft = 4096 nkpt = 10
================================================================================
P This job should need less than 2.334 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.102 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 13 : space group R3 m (#160); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 13.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 10
mpw = 164 nfft = 4096 nkpt = 10
================================================================================
P This job should need less than 2.334 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.102 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 21 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 21.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 2
nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 4
mpw = 164 nfft = 4096 nkpt = 4
================================================================================
P This job should need less than 2.519 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.082 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 22 : space group R3 m (#160); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 22.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 2
nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 10
mpw = 164 nfft = 4096 nkpt = 10
================================================================================
P This job should need less than 2.777 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.202 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 23 : space group R3 m (#160); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 23.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 2
nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 10
mpw = 164 nfft = 4096 nkpt = 10
================================================================================
P This job should need less than 2.777 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.202 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 31 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 31.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 9
lnmax = 9 mgfft = 16 mpssoang = 5 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 2
nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 4
mpw = 164 nfft = 4096 nkpt = 4
================================================================================
P This job should need less than 2.809 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.082 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 32 : space group R3 m (#160); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 32.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 9
lnmax = 9 mgfft = 16 mpssoang = 5 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 2
nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 10
mpw = 164 nfft = 4096 nkpt = 10
================================================================================
P This job should need less than 3.067 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.202 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 33 : space group R3 m (#160); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 33.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 9
lnmax = 9 mgfft = 16 mpssoang = 5 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 2
nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 10
mpw = 164 nfft = 4096 nkpt = 10
================================================================================
P This job should need less than 3.067 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.202 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0683188747E+01 1.0683188747E+01 1.0683188747E+01 Bohr
amu 6.97230000E+01 7.49215900E+01
berryopt11 -1
berryopt12 4
berryopt13 4
berryopt21 -1
berryopt22 4
berryopt23 4
berryopt31 -1
berryopt32 4
berryopt33 4
diemac 8.00000000E+00
ecut 5.00000000E+00 Hartree
efield11 0.00000000E+00 0.00000000E+00 0.00000000E+00
efield12 5.00000000E-05 5.00000000E-05 5.00000000E-05
efield13 1.00000000E-04 1.00000000E-04 1.00000000E-04
efield21 0.00000000E+00 0.00000000E+00 0.00000000E+00
efield22 5.00000000E-05 5.00000000E-05 5.00000000E-05
efield23 1.00000000E-04 1.00000000E-04 1.00000000E-04
efield31 0.00000000E+00 0.00000000E+00 0.00000000E+00
efield32 5.00000000E-05 5.00000000E-05 5.00000000E-05
efield33 1.00000000E-04 1.00000000E-04 1.00000000E-04
- fftalg 512
getwfk11 0
getwfk12 -1
getwfk13 -1
getwfk21 0
getwfk22 -1
getwfk23 -1
getwfk31 0
getwfk32 -1
getwfk33 -1
jdtset 11 12 13 21 22 23 31 32 33
kpt11 -2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt12 -2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
kpt13 -2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
kpt21 -2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt22 -2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
kpt23 -2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
kpt31 -2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt32 -2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
kpt33 -2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
kptopt 4
kptrlatt 2 2 -2 -2 2 -2 -2 2 2
kptrlen 2.13663775E+01
P mkmem11 4
P mkmem12 10
P mkmem13 10
P mkmem21 4
P mkmem22 10
P mkmem23 10
P mkmem31 4
P mkmem32 10
P mkmem33 10
natom 2
nband11 4
nband12 4
nband13 4
nband21 8
nband22 8
nband23 8
nband31 8
nband32 8
nband33 8
ndtset 9
ngfft 16 16 16
nkpt11 4
nkpt12 10
nkpt13 10
nkpt21 4
nkpt22 10
nkpt23 10
nkpt31 4
nkpt32 10
nkpt33 10
nspinor11 1
nspinor12 1
nspinor13 1
nspinor21 2
nspinor22 2
nspinor23 2
nspinor31 2
nspinor32 2
nspinor33 2
nstep 8
nsym11 24
nsym12 6
nsym13 6
nsym21 24
nsym22 6
nsym23 6
nsym31 24
nsym32 6
nsym33 6
ntypat 2
occ11 2.000000 2.000000 2.000000 2.000000
occ12 2.000000 2.000000 2.000000 2.000000
occ13 2.000000 2.000000 2.000000 2.000000
occ21 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
occ22 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
occ23 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
occ31 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
occ32 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
occ33 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
prtden 0
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
so_psp11 0 0
so_psp12 0 0
so_psp13 0 0
so_psp21 0 0
so_psp22 0 0
so_psp23 0 0
so_psp31 1 1
so_psp32 1 1
so_psp33 1 1
spgroup11 216
spgroup12 160
spgroup13 160
spgroup21 216
spgroup22 160
spgroup23 160
spgroup31 216
spgroup32 160
spgroup33 160
symafm11 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1
symafm12 1 1 1 1 1 1
symafm13 1 1 1 1 1 1
symafm21 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1
symafm22 1 1 1 1 1 1
symafm23 1 1 1 1 1 1
symafm31 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1
symafm32 1 1 1 1 1 1
symafm33 1 1 1 1 1 1
symrel11 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
symrel12 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
symrel13 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
symrel21 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
symrel22 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
symrel23 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
symrel31 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
symrel32 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
symrel33 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
tnons11 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons12 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons13 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons21 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons22 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons23 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons31 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons32 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons33 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tolvrs 1.00000000E-20
typat 1 2
wtk11 0.12500 0.37500 0.37500 0.12500
wtk12 0.09375 0.18750 0.18750 0.09375 0.09375 0.09375
0.09375 0.09375 0.03125 0.03125
wtk13 0.09375 0.18750 0.18750 0.09375 0.09375 0.09375
0.09375 0.09375 0.03125 0.03125
wtk21 0.12500 0.37500 0.37500 0.12500
wtk22 0.09375 0.18750 0.18750 0.09375 0.09375 0.09375
0.09375 0.09375 0.03125 0.03125
wtk23 0.09375 0.18750 0.18750 0.09375 0.09375 0.09375
0.09375 0.09375 0.03125 0.03125
wtk31 0.12500 0.37500 0.37500 0.12500
wtk32 0.09375 0.18750 0.18750 0.09375 0.09375 0.09375
0.09375 0.09375 0.03125 0.03125
wtk33 0.09375 0.18750 0.18750 0.09375 0.09375 0.09375
0.09375 0.09375 0.03125 0.03125
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4133250000E+00 1.4133250000E+00 1.4133250000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6707971868E+00 2.6707971868E+00 2.6707971868E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 31.00000 33.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 11.
chkinp: Checking input parameters for consistency, jdtset= 12.
chkinp: Checking input parameters for consistency, jdtset= 13.
chkinp: Checking input parameters for consistency, jdtset= 21.
chkinp: Checking input parameters for consistency, jdtset= 22.
chkinp: Checking input parameters for consistency, jdtset= 23.
chkinp: Checking input parameters for consistency, jdtset= 31.
chkinp: Checking input parameters for consistency, jdtset= 32.
chkinp: Checking input parameters for consistency, jdtset= 33.
================================================================================
== DATASET 11 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 11, }
dimensions: {natom: 2, nkpt: 4, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 164, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3415944 5.3415944 G(1)= -0.0936050 0.0936050 0.0936050
R(2)= 5.3415944 0.0000000 5.3415944 G(2)= 0.0936050 -0.0936050 0.0936050
R(3)= 5.3415944 5.3415944 0.0000000 G(3)= 0.0936050 0.0936050 -0.0936050
Unit cell volume ucvol= 3.0481948E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.000 => boxcut(ratio)= 2.10419
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/31ga.3.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/31ga.3.hgh
- Hartwigsen-Goedecker-Hutter psp for Ga, from PRB58, 3641 (1998)
- 31.00000 3.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.5600000
cc1 = 0.0000000; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.6107910; h11s= 2.3693250; h22s= -0.2490150; h33s= -0.5517960
rrp = 0.7045960; h11p= 0.7463050; h22p= -0.5131320; h33p= 0.0000000
k11p= 0.0296070; k22p= -0.0008730; k33p= 0.0000000
rrd = 0.9825800; h11d= 0.0754370; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0014860; k22d= 0.0000000; k33d= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 5.91122074
--- l ekb(1:nproj) -->
0 -0.636687 -0.017197 1.920868
1 -0.676457 0.963544
2 0.945855
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/PseudosHGH_pwteter/33as.5.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/33as.5.hgh
- Hartwigsen-Goedecker-Hutter psp for As, from PRB58, 3641 (1998)
- 33.00000 5.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.5200000
cc1 = 0.0000000; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.4564000; h11s= 4.5607610; h22s= 1.6923890; h33s= -1.3738040
rrp = 0.5505620; h11p= 1.8122470; h22p= -0.6467270; h33p= 0.0000000
k11p= 0.0524660; k22p= 0.0205620; k33p= 0.0000000
rrd = 0.6852830; h11d= 0.3123730; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0042730; k22d= 0.0000000; k33d= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 8.49486654
--- l ekb(1:nproj) -->
0 -0.541009 0.585426 1.599968
1 -0.242708 0.660717
2 0.314361
pspatm: atomic psp has been read and splines computed
1.15248698E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 163.500 163.498
initberry: for direction 1, nkstr = 2, nstr = 16
initberry: for direction 2, nkstr = 2, nstr = 16
initberry: for direction 3, nkstr = 2, nstr = 16
================================================================================
--- !BeginCycle
iteration_state: {dtset: 11, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.5038034937059 -8.504E+00 2.187E-03 5.163E-01
ETOT 2 -8.5288954384723 -2.509E-02 2.994E-03 1.480E-01
ETOT 3 -8.5292672645197 -3.718E-04 3.442E-06 6.066E-03
ETOT 4 -8.5292792466800 -1.198E-05 5.057E-08 1.852E-04
ETOT 5 -8.5292795535789 -3.069E-07 2.899E-09 7.376E-06
ETOT 6 -8.5292795640787 -1.050E-08 6.864E-11 4.749E-08
ETOT 7 -8.5292795641393 -6.057E-11 5.127E-13 1.063E-09
ETOT 8 -8.5292795641404 -1.181E-12 4.624E-15 3.321E-12
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
-0.04680 0.04680 0.04680 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 2.817897192E-02
Ionic phase -7.500000000E-01
Total phase -7.218210281E-01
Remapping in [-1,1] -7.218210281E-01
Polarization -1.460585857E-02 (a.u. of charge)/bohr^2
Polarization -8.356707140E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.04680 -0.04680 0.04680 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 2.817897192E-02
Ionic phase -7.500000000E-01
Total phase -7.218210281E-01
Remapping in [-1,1] -7.218210281E-01
Polarization -1.460585857E-02 (a.u. of charge)/bohr^2
Polarization -8.356707140E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.04680 0.04680 -0.04680 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 2.817897192E-02
Ionic phase -7.500000000E-01
Total phase -7.218210281E-01
Remapping in [-1,1] -7.218210281E-01
Polarization -1.460585857E-02 (a.u. of charge)/bohr^2
Polarization -8.356707140E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.987605120E-03 0.987605120E-03 0.987605120E-03
Ionic: -0.262856942E-01 -0.262856942E-01 -0.262856942E-01
Total: -0.252980891E-01 -0.252980891E-01 -0.252980891E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.565055914E-01 0.565055914E-01 0.565055914E-01
Ionic: -0.150392973E+01 -0.150392973E+01 -0.150392973E+01
Total: -0.144742414E+01 -0.144742414E+01 -0.144742414E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.64458628E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.64458628E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.64458628E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
potential residual= 3.321E-12 exceeds tolvrs= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 11, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3415944, 5.3415944, ]
- [ 5.3415944, 0.0000000, 5.3415944, ]
- [ 5.3415944, 5.3415944, 0.0000000, ]
lattice_lengths: [ 7.55416, 7.55416, 7.55416, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.0481948E+02
convergence: {deltae: -1.181E-12, res2: 3.321E-12, residm: 4.624E-15, diffor: null, }
etotal : -8.52927956E+00
entropy : 0.00000000E+00
fermie : 1.03857303E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.64458628E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.64458628E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.64458628E-04, ]
pressure_GPa: -1.9549E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ga]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.98004487
2 2.00000 2.21931929
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 24.641E-16; max= 46.240E-16
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.41332500000000 1.41332500000000 1.41332500000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.683188747042 10.683188747042 10.683188747042 bohr
= 5.653300000000 5.653300000000 5.653300000000 angstroms
prteigrs : about to open file t03o_DS11_EIG
Fermi (or HOMO) energy (hartree) = 0.10386 Average Vxc (hartree)= -0.31803
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 4, wtk= 0.12500, kpt= -0.2500 0.0000 0.0000 (reduced coord)
-0.29563 -0.01407 0.10386 0.10386
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 11, }
comment : Components of total free energy in Hartree
kinetic : 3.05386148608690E+00
hartree : 7.49374593087420E-01
xc : -2.37335874343766E+00
Ewald energy : -8.42180148087932E+00
psp_core : 3.78088367183697E-01
local_psp : -2.98102395185775E+00
non_local_psp : 1.06558016567627E+00
total_energy : -8.52927956414045E+00
total_energy_eV : -2.32093500269079E+02
band_energy : -4.58124922083659E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.64458628E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.64458628E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.64458628E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.9549E+01 GPa]
- sigma(1 1)= 1.95490445E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.95490445E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.95490445E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 12 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 12, }
dimensions: {natom: 2, nkpt: 10, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 164, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 11.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3415944 5.3415944 G(1)= -0.0936050 0.0936050 0.0936050
R(2)= 5.3415944 0.0000000 5.3415944 G(2)= 0.0936050 -0.0936050 0.0936050
R(3)= 5.3415944 5.3415944 0.0000000 G(3)= 0.0936050 0.0936050 -0.0936050
Unit cell volume ucvol= 3.0481948E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.000 => boxcut(ratio)= 2.10419
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t03o_DS11_WFK
_setup2: Arith. and geom. avg. npw (full set) are 163.500 163.498
initberry: for direction 1, nkstr = 2, nstr = 16
initberry: for direction 2, nkstr = 2, nstr = 16
initberry: for direction 3, nkstr = 2, nstr = 16
initberry: COMMENT -
As a rough estimate,
to be below the critical field, the bandgap of your system
should be larger than 0.03 eV.
================================================================================
--- !BeginCycle
iteration_state: {dtset: 12, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.5276273831248 -8.528E+00 8.317E-05 2.304E-01
ETOT 2 -8.5280983061129 -4.709E-04 1.990E-07 1.054E-02
ETOT 3 -8.5281234289695 -2.512E-05 4.813E-07 1.925E-04
ETOT 4 -8.5281237688160 -3.398E-07 1.978E-07 4.278E-06
ETOT 5 -8.5281237752866 -6.471E-09 1.940E-07 2.059E-07
ETOT 6 -8.5281237754387 -1.520E-10 1.941E-07 1.480E-09
ETOT 7 -8.5281237754396 -8.864E-13 1.941E-07 3.185E-11
ETOT 8 -8.5281237754396 -1.599E-14 1.941E-07 4.098E-13
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
-0.04680 0.04680 0.04680 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 2.920653007E-02
Ionic phase -7.500000000E-01
Total phase -7.207934699E-01
Remapping in [-1,1] -7.207934699E-01
Polarization -1.458506620E-02 (a.u. of charge)/bohr^2
Polarization -8.344810836E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.04680 -0.04680 0.04680 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 2.920653016E-02
Ionic phase -7.500000000E-01
Total phase -7.207934698E-01
Remapping in [-1,1] -7.207934698E-01
Polarization -1.458506619E-02 (a.u. of charge)/bohr^2
Polarization -8.344810835E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.04680 0.04680 -0.04680 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 2.920653014E-02
Ionic phase -7.500000000E-01
Total phase -7.207934699E-01
Remapping in [-1,1] -7.207934699E-01
Polarization -1.458506620E-02 (a.u. of charge)/bohr^2
Polarization -8.344810835E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.102361856E-02 0.102361856E-02 0.102361856E-02
Ionic: -0.262856942E-01 -0.262856942E-01 -0.262856942E-01
Total: -0.252620757E-01 -0.252620757E-01 -0.252620757E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.585660919E-01 0.585660918E-01 0.585660918E-01
Ionic: -0.150392973E+01 -0.150392973E+01 -0.150392973E+01
Total: -0.144536363E+01 -0.144536363E+01 -0.144536363E+01
Stress tensor under a constant electric field:
Cartesian components of Maxwell stress tensor (hartree/bohr^3)
Maxstr(1 1)= -7.91571747E-12 Maxstr(3 2)= 1.58314349E-11
Maxstr(2 2)= -7.91571747E-12 Maxstr(3 1)= 1.58314349E-11
Maxstr(3 3)= -7.91571747E-12 Maxstr(2 1)= 1.58314349E-11
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.64056676E-04 sigma(3 2)= 6.65209774E-07
sigma(2 2)= 6.64056676E-04 sigma(3 1)= 6.65209774E-07
sigma(3 3)= 6.64056676E-04 sigma(2 1)= 6.65209774E-07
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
potential residual= 4.098E-13 exceeds tolvrs= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 12, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3415944, 5.3415944, ]
- [ 5.3415944, 0.0000000, 5.3415944, ]
- [ 5.3415944, 5.3415944, 0.0000000, ]
lattice_lengths: [ 7.55416, 7.55416, 7.55416, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.0481948E+02
convergence: {deltae: -1.599E-14, res2: 4.098E-13, residm: 1.941E-07, diffor: null, }
etotal : -8.52812378E+00
entropy : 0.00000000E+00
fermie : 1.03863662E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.64056676E-04, 6.65209774E-07, 6.65209774E-07, ]
- [ 6.65209774E-07, 6.64056676E-04, 6.65209774E-07, ]
- [ 6.65209774E-07, 6.65209774E-07, 6.64056676E-04, ]
pressure_GPa: -1.9537E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ga]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: # hartree/bohr
- [ 1.17381321E-04, 1.17381321E-04, 1.17381321E-04, ]
- [ -1.17381321E-04, -1.17381321E-04, -1.17381321E-04, ]
force_length_stats: {min: 2.03310412E-04, max: 2.03310412E-04, mean: 2.03310412E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.98010622
2 2.00000 2.21937816
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 42.231E-09; max= 19.409E-08
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 1.2540E-03; max dE/dt= 1.2540E-03; dE/dt below (all hartree)
1 -0.001254046647 -0.001254046647 -0.001254046647
2 0.001253966971 0.001253966971 0.001253966971
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.41332500000000 1.41332500000000 1.41332500000000
cartesian forces (hartree/bohr) at end:
1 0.00011738132109 0.00011738132109 0.00011738132109
2 -0.00011738132109 -0.00011738132109 -0.00011738132109
frms,max,avg= 1.1738132E-04 1.1738132E-04 3.729E-09 3.729E-09 3.729E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00603598971063 0.00603598971063 0.00603598971063
2 -0.00603598971063 -0.00603598971063 -0.00603598971063
frms,max,avg= 6.0359897E-03 6.0359897E-03 1.918E-07 1.918E-07 1.918E-07 e/A
length scales= 10.683188747042 10.683188747042 10.683188747042 bohr
= 5.653300000000 5.653300000000 5.653300000000 angstroms
prteigrs : about to open file t03o_DS12_EIG
Fermi (or HOMO) energy (hartree) = 0.10386 Average Vxc (hartree)= -0.31803
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.09375, kpt= -0.2500 0.0000 0.0000 (reduced coord)
-0.29563 -0.01408 0.10385 0.10386
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 12, }
comment : Components of total free energy in Hartree
kinetic : 3.05389295772123E+00
hartree : 7.49381878506003E-01
xc : -2.37335922374664E+00
Ewald energy : -8.42180148087932E+00
psp_core : 3.78088367183697E-01
local_psp : -2.98114693920353E+00
non_local_psp : 1.06566570003888E+00
electric : 1.15496494009080E-03
kohn_sham : -8.52927874037968E+00
total_energy : -8.52812377543959E+00
total_energy_eV : -2.32062049659079E+02
band_energy : -4.58116782251316E-01
...
Constant unreduced E calculation - final values:
(a. u.)
E: 5.000000000E-05 5.000000000E-05 5.000000000E-05
P: -2.526207568E-02 -2.526207568E-02 -2.526207568E-02
ebar: 5.341594374E-04 5.341594374E-04 5.341594374E-04
pbar: -3.391406103E+00 -3.391406103E+00 -3.391406103E+00
e: 1.135277294E-04 1.135277294E-04 1.135277294E-04
p: -7.207934699E-01 -7.207934698E-01 -7.207934699E-01
(S.I.), that is V/m for E, and C/m^2 for P
- E: 2.571103160E+07 2.571103160E+07 2.571103160E+07
P: -1.445363635E+00 -1.445363635E+00 -1.445363635E+00
Please check: COMMENT -
As a rough estimate,
to be below the critical field, the bandgap of your system
should be larger than 0.03 eV.
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.64056676E-04 sigma(3 2)= 6.65209774E-07
sigma(2 2)= 6.64056676E-04 sigma(3 1)= 6.65209774E-07
sigma(3 3)= 6.64056676E-04 sigma(2 1)= 6.65209774E-07
-Cartesian components of stress tensor (GPa) [Pressure= -1.9537E+01 GPa]
- sigma(1 1)= 1.95372186E+01 sigma(3 2)= 1.95711439E-02
- sigma(2 2)= 1.95372186E+01 sigma(3 1)= 1.95711439E-02
- sigma(3 3)= 1.95372186E+01 sigma(2 1)= 1.95711439E-02
================================================================================
== DATASET 13 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 13, }
dimensions: {natom: 2, nkpt: 10, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 164, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 12.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3415944 5.3415944 G(1)= -0.0936050 0.0936050 0.0936050
R(2)= 5.3415944 0.0000000 5.3415944 G(2)= 0.0936050 -0.0936050 0.0936050
R(3)= 5.3415944 5.3415944 0.0000000 G(3)= 0.0936050 0.0936050 -0.0936050
Unit cell volume ucvol= 3.0481948E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.000 => boxcut(ratio)= 2.10419
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t03o_DS12_WFK
_setup2: Arith. and geom. avg. npw (full set) are 163.500 163.498
initberry: for direction 1, nkstr = 2, nstr = 16
initberry: for direction 2, nkstr = 2, nstr = 16
initberry: for direction 3, nkstr = 2, nstr = 16
initberry: COMMENT -
As a rough estimate,
to be below the critical field, the bandgap of your system
should be larger than 0.06 eV.
================================================================================
--- !BeginCycle
iteration_state: {dtset: 13, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.5269697919163 -8.527E+00 7.805E-07 1.348E-05
ETOT 2 -8.5269698176941 -2.578E-08 7.807E-07 1.092E-07
ETOT 3 -8.5269698179873 -2.932E-10 7.808E-07 5.051E-09
ETOT 4 -8.5269698179943 -6.933E-12 7.807E-07 1.025E-10
ETOT 5 -8.5269698179944 -1.066E-13 7.807E-07 5.884E-12
ETOT 6 -8.5269698179944 -2.487E-14 7.807E-07 9.257E-14
ETOT 7 -8.5269698179944 2.842E-14 7.807E-07 9.625E-15
ETOT 8 -8.5269698179944 -4.796E-14 7.807E-07 3.873E-15
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
-0.04680 0.04680 0.04680 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 3.023747868E-02
Ionic phase -7.500000000E-01
Total phase -7.197625213E-01
Remapping in [-1,1] -7.197625213E-01
Polarization -1.456420522E-02 (a.u. of charge)/bohr^2
Polarization -8.332875280E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.04680 -0.04680 0.04680 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 3.023747888E-02
Ionic phase -7.500000000E-01
Total phase -7.197625211E-01
Remapping in [-1,1] -7.197625211E-01
Polarization -1.456420522E-02 (a.u. of charge)/bohr^2
Polarization -8.332875277E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.04680 0.04680 -0.04680 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 3.023747908E-02
Ionic phase -7.500000000E-01
Total phase -7.197625209E-01
Remapping in [-1,1] -7.197625209E-01
Polarization -1.456420521E-02 (a.u. of charge)/bohr^2
Polarization -8.332875275E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.105975084E-02 0.105975083E-02 0.105975083E-02
Ionic: -0.262856942E-01 -0.262856942E-01 -0.262856942E-01
Total: -0.252259434E-01 -0.252259434E-01 -0.252259434E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.606333913E-01 0.606333911E-01 0.606333909E-01
Ionic: -0.150392973E+01 -0.150392973E+01 -0.150392973E+01
Total: -0.144329634E+01 -0.144329634E+01 -0.144329634E+01
Stress tensor under a constant electric field:
Cartesian components of Maxwell stress tensor (hartree/bohr^3)
Maxstr(1 1)= -3.16628699E-11 Maxstr(3 2)= 6.33257398E-11
Maxstr(2 2)= -3.16628699E-11 Maxstr(3 1)= 6.33257398E-11
Maxstr(3 3)= -3.16628699E-11 Maxstr(2 1)= 6.33257398E-11
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.63646902E-04 sigma(3 2)= 1.33193900E-06
sigma(2 2)= 6.63646902E-04 sigma(3 1)= 1.33193900E-06
sigma(3 3)= 6.63646902E-04 sigma(2 1)= 1.33193900E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
potential residual= 3.873E-15 exceeds tolvrs= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 13, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3415944, 5.3415944, ]
- [ 5.3415944, 0.0000000, 5.3415944, ]
- [ 5.3415944, 5.3415944, 0.0000000, ]
lattice_lengths: [ 7.55416, 7.55416, 7.55416, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.0481948E+02
convergence: {deltae: -4.796E-14, res2: 3.873E-15, residm: 7.807E-07, diffor: null, }
etotal : -8.52696982E+00
entropy : 0.00000000E+00
fermie : 1.03870187E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.63646902E-04, 1.33193900E-06, 1.33193900E-06, ]
- [ 1.33193900E-06, 6.63646902E-04, 1.33193900E-06, ]
- [ 1.33193900E-06, 1.33193900E-06, 6.63646902E-04, ]
pressure_GPa: -1.9525E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ga]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: # hartree/bohr
- [ 2.34968322E-04, 2.34968322E-04, 2.34968322E-04, ]
- [ -2.34968322E-04, -2.34968322E-04, -2.34968322E-04, ]
force_length_stats: {min: 4.06977072E-04, max: 4.06977072E-04, mean: 4.06977072E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.98017000
2 2.00000 2.21943554
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.928E-08; max= 78.072E-08
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 2.5102E-03; max dE/dt= 2.5101E-03; dE/dt below (all hartree)
1 -0.002510292836 -0.002510292836 -0.002510292836
2 0.002510129028 0.002510129028 0.002510129028
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.41332500000000 1.41332500000000 1.41332500000000
cartesian forces (hartree/bohr) at end:
1 0.00023496832189 0.00023496832189 0.00023496832189
2 -0.00023496832189 -0.00023496832189 -0.00023496832189
frms,max,avg= 2.3496832E-04 2.3496832E-04 7.667E-09 7.667E-09 7.667E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 0.01208255589645 0.01208255589645 0.01208255589645
2 -0.01208255589645 -0.01208255589645 -0.01208255589645
frms,max,avg= 1.2082556E-02 1.2082556E-02 3.942E-07 3.942E-07 3.942E-07 e/A
length scales= 10.683188747042 10.683188747042 10.683188747042 bohr
= 5.653300000000 5.653300000000 5.653300000000 angstroms
prteigrs : about to open file t03o_DS13_EIG
Fermi (or HOMO) energy (hartree) = 0.10387 Average Vxc (hartree)= -0.31803
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.09375, kpt= -0.2500 0.0000 0.0000 (reduced coord)
-0.29563 -0.01408 0.10385 0.10387
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 13, }
comment : Components of total free energy in Hartree
kinetic : 3.05392365885030E+00
hartree : 7.49386612428935E-01
xc : -2.37335882572627E+00
Ewald energy : -8.42180148087932E+00
psp_core : 3.78088367183697E-01
local_psp : -2.98126769292361E+00
non_local_psp : 1.06575309926345E+00
electric : 2.30644380839910E-03
kohn_sham : -8.52927626180283E+00
total_energy : -8.52696981799443E+00
total_energy_eV : -2.32030648880081E+02
band_energy : -4.58109390578265E-01
...
Constant unreduced E calculation - final values:
(a. u.)
E: 1.000000000E-04 1.000000000E-04 1.000000000E-04
P: -2.522594341E-02 -2.522594341E-02 -2.522594341E-02
ebar: 1.068318875E-03 1.068318875E-03 1.068318875E-03
pbar: -3.386555385E+00 -3.386555385E+00 -3.386555385E+00
e: 2.270554588E-04 2.270554588E-04 2.270554588E-04
p: -7.197625213E-01 -7.197625211E-01 -7.197625209E-01
(S.I.), that is V/m for E, and C/m^2 for P
- E: 5.142206319E+07 5.142206319E+07 5.142206319E+07
P: -1.443296335E+00 -1.443296335E+00 -1.443296336E+00
Please check: COMMENT -
As a rough estimate,
to be below the critical field, the bandgap of your system
should be larger than 0.06 eV.
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.63646902E-04 sigma(3 2)= 1.33193900E-06
sigma(2 2)= 6.63646902E-04 sigma(3 1)= 1.33193900E-06
sigma(3 3)= 6.63646902E-04 sigma(2 1)= 1.33193900E-06
-Cartesian components of stress tensor (GPa) [Pressure= -1.9525E+01 GPa]
- sigma(1 1)= 1.95251627E+01 sigma(3 2)= 3.91869917E-02
- sigma(2 2)= 1.95251627E+01 sigma(3 1)= 3.91869917E-02
- sigma(3 3)= 1.95251627E+01 sigma(2 1)= 3.91869917E-02
================================================================================
== DATASET 21 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 21, }
dimensions: {natom: 2, nkpt: 4, mband: 8, nsppol: 1, nspinor: 2, nspden: 1, mpw: 164, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3415944 5.3415944 G(1)= -0.0936050 0.0936050 0.0936050
R(2)= 5.3415944 0.0000000 5.3415944 G(2)= 0.0936050 -0.0936050 0.0936050
R(3)= 5.3415944 5.3415944 0.0000000 G(3)= 0.0936050 0.0936050 -0.0936050
Unit cell volume ucvol= 3.0481948E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.000 => boxcut(ratio)= 2.10419
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 163.500 163.498
initberry: for direction 1, nkstr = 2, nstr = 16
initberry: for direction 2, nkstr = 2, nstr = 16
initberry: for direction 3, nkstr = 2, nstr = 16
================================================================================
--- !BeginCycle
iteration_state: {dtset: 21, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.5271238905469 -8.527E+00 7.709E-03 5.636E-01
ETOT 2 -8.5292590450073 -2.135E-03 2.338E-07 1.945E-02
ETOT 3 -8.5292783514770 -1.931E-05 5.192E-08 9.438E-04
ETOT 4 -8.5292795024377 -1.151E-06 1.200E-08 4.973E-05
ETOT 5 -8.5292795637967 -6.136E-08 4.357E-10 3.876E-07
ETOT 6 -8.5292795641360 -3.393E-10 1.362E-12 7.623E-09
ETOT 7 -8.5292795641403 -4.244E-12 4.979E-15 2.017E-10
ETOT 8 -8.5292795641405 -1.652E-13 2.642E-16 5.322E-13
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
-0.04680 0.04680 0.04680 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 2.817897005E-02
Ionic phase -7.500000000E-01
Total phase -7.218210300E-01
Remapping in [-1,1] -7.218210300E-01
Polarization -1.460585860E-02 (a.u. of charge)/bohr^2
Polarization -8.356707162E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.04680 -0.04680 0.04680 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 2.817897005E-02
Ionic phase -7.500000000E-01
Total phase -7.218210300E-01
Remapping in [-1,1] -7.218210300E-01
Polarization -1.460585860E-02 (a.u. of charge)/bohr^2
Polarization -8.356707162E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.04680 0.04680 -0.04680 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 2.817897005E-02
Ionic phase -7.500000000E-01
Total phase -7.218210300E-01
Remapping in [-1,1] -7.218210300E-01
Polarization -1.460585860E-02 (a.u. of charge)/bohr^2
Polarization -8.356707162E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.987605054E-03 0.987605054E-03 0.987605054E-03
Ionic: -0.262856942E-01 -0.262856942E-01 -0.262856942E-01
Total: -0.252980892E-01 -0.252980892E-01 -0.252980892E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.565055876E-01 0.565055876E-01 0.565055876E-01
Ionic: -0.150392973E+01 -0.150392973E+01 -0.150392973E+01
Total: -0.144742414E+01 -0.144742414E+01 -0.144742414E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.64458717E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.64458717E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.64458717E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
potential residual= 5.322E-13 exceeds tolvrs= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 21, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3415944, 5.3415944, ]
- [ 5.3415944, 0.0000000, 5.3415944, ]
- [ 5.3415944, 5.3415944, 0.0000000, ]
lattice_lengths: [ 7.55416, 7.55416, 7.55416, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.0481948E+02
convergence: {deltae: -1.652E-13, res2: 5.322E-13, residm: 2.642E-16, diffor: null, }
etotal : -8.52927956E+00
entropy : 0.00000000E+00
fermie : 1.03857332E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.64458717E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.64458717E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.64458717E-04, ]
pressure_GPa: -1.9549E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ga]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.98004493
2 2.00000 2.21931922
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.212E-17; max= 26.417E-17
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.41332500000000 1.41332500000000 1.41332500000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.683188747042 10.683188747042 10.683188747042 bohr
= 5.653300000000 5.653300000000 5.653300000000 angstroms
prteigrs : about to open file t03o_DS21_EIG
Fermi (or HOMO) energy (hartree) = 0.10386 Average Vxc (hartree)= -0.31803
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 8, wtk= 0.12500, kpt= -0.2500 0.0000 0.0000 (reduced coord)
-0.29563 -0.29563 -0.01407 -0.01407 0.10386 0.10386 0.10386 0.10386
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 21, }
comment : Components of total free energy in Hartree
kinetic : 3.05386146368156E+00
hartree : 7.49374560994938E-01
xc : -2.37335873576370E+00
Ewald energy : -8.42180148087932E+00
psp_core : 3.78088367183697E-01
local_psp : -2.98102388574992E+00
non_local_psp : 1.06558014639230E+00
total_energy : -8.52927956414046E+00
total_energy_eV : -2.32093500269079E+02
band_energy : -4.58124700805332E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.64458717E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.64458717E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.64458717E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.9549E+01 GPa]
- sigma(1 1)= 1.95490471E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.95490471E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.95490471E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 22 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 22, }
dimensions: {natom: 2, nkpt: 10, mband: 8, nsppol: 1, nspinor: 2, nspden: 1, mpw: 164, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 21.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3415944 5.3415944 G(1)= -0.0936050 0.0936050 0.0936050
R(2)= 5.3415944 0.0000000 5.3415944 G(2)= 0.0936050 -0.0936050 0.0936050
R(3)= 5.3415944 5.3415944 0.0000000 G(3)= 0.0936050 0.0936050 -0.0936050
Unit cell volume ucvol= 3.0481948E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.000 => boxcut(ratio)= 2.10419
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t03o_DS21_WFK
_setup2: Arith. and geom. avg. npw (full set) are 163.500 163.498
initberry: for direction 1, nkstr = 2, nstr = 16
initberry: for direction 2, nkstr = 2, nstr = 16
initberry: for direction 3, nkstr = 2, nstr = 16
initberry: COMMENT -
As a rough estimate,
to be below the critical field, the bandgap of your system
should be larger than 0.03 eV.
================================================================================
--- !BeginCycle
iteration_state: {dtset: 22, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.5276274026274 -8.528E+00 8.325E-05 2.304E-01
ETOT 2 -8.5280983150998 -4.709E-04 2.025E-07 1.053E-02
ETOT 3 -8.5281234313605 -2.512E-05 4.828E-07 1.923E-04
ETOT 4 -8.5281237727564 -3.414E-07 2.010E-07 4.191E-06
ETOT 5 -8.5281237760507 -3.294E-09 1.974E-07 1.985E-07
ETOT 6 -8.5281237772569 -1.206E-09 1.973E-07 1.950E-09
ETOT 7 -8.5281237769271 3.298E-10 1.975E-07 1.758E-10
ETOT 8 -8.5281237762632 6.640E-10 1.975E-07 2.112E-10
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
-0.04680 0.04680 0.04680 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 2.921182225E-02
Ionic phase -7.500000000E-01
Total phase -7.207881777E-01
Remapping in [-1,1] -7.207881777E-01
Polarization -1.458495911E-02 (a.u. of charge)/bohr^2
Polarization -8.344749567E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.04680 -0.04680 0.04680 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 2.921182117E-02
Ionic phase -7.500000000E-01
Total phase -7.207881788E-01
Remapping in [-1,1] -7.207881788E-01
Polarization -1.458495913E-02 (a.u. of charge)/bohr^2
Polarization -8.344749580E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.04680 0.04680 -0.04680 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 2.921180335E-02
Ionic phase -7.500000000E-01
Total phase -7.207881966E-01
Remapping in [-1,1] -7.207881966E-01
Polarization -1.458495949E-02 (a.u. of charge)/bohr^2
Polarization -8.344749786E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.102380369E-02 0.102380371E-02 0.102380402E-02
Ionic: -0.262856942E-01 -0.262856942E-01 -0.262856942E-01
Total: -0.252618906E-01 -0.252618905E-01 -0.252618902E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.585766838E-01 0.585766848E-01 0.585767027E-01
Ionic: -0.150392973E+01 -0.150392973E+01 -0.150392973E+01
Total: -0.144535304E+01 -0.144535304E+01 -0.144535302E+01
Stress tensor under a constant electric field:
Cartesian components of Maxwell stress tensor (hartree/bohr^3)
Maxstr(1 1)= -7.91571747E-12 Maxstr(3 2)= 1.58314349E-11
Maxstr(2 2)= -7.91571747E-12 Maxstr(3 1)= 1.58314349E-11
Maxstr(3 3)= -7.91571747E-12 Maxstr(2 1)= 1.58314349E-11
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.64060661E-04 sigma(3 2)= 6.71627595E-07
sigma(2 2)= 6.64060661E-04 sigma(3 1)= 6.71627595E-07
sigma(3 3)= 6.64060661E-04 sigma(2 1)= 6.71627595E-07
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
potential residual= 2.112E-10 exceeds tolvrs= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 22, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3415944, 5.3415944, ]
- [ 5.3415944, 0.0000000, 5.3415944, ]
- [ 5.3415944, 5.3415944, 0.0000000, ]
lattice_lengths: [ 7.55416, 7.55416, 7.55416, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.0481948E+02
convergence: {deltae: 6.640E-10, res2: 2.112E-10, residm: 1.975E-07, diffor: null, }
etotal : -8.52812378E+00
entropy : 0.00000000E+00
fermie : 1.03863592E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.64060661E-04, 6.71627595E-07, 6.71627595E-07, ]
- [ 6.71627595E-07, 6.64060661E-04, 6.71627595E-07, ]
- [ 6.71627595E-07, 6.71627595E-07, 6.64060661E-04, ]
pressure_GPa: -1.9537E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ga]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: # hartree/bohr
- [ 1.17936650E-04, 1.17936650E-04, 1.17936650E-04, ]
- [ -1.17936650E-04, -1.17936650E-04, -1.17936650E-04, ]
force_length_stats: {min: 2.04272269E-04, max: 2.04272269E-04, mean: 2.04272269E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.98010561
2 2.00000 2.21937731
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 42.553E-09; max= 19.751E-08
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 1.2600E-03; max dE/dt= 1.2733E-03; dE/dt below (all hartree)
1 -0.001246620147 -0.001246620147 -0.001246620147
2 0.001273258827 0.001273258827 0.001273258827
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.41332500000000 1.41332500000000 1.41332500000000
cartesian forces (hartree/bohr) at end:
1 0.00011793664954 0.00011793664954 0.00011793664954
2 -0.00011793664954 -0.00011793664954 -0.00011793664954
frms,max,avg= 1.1793665E-04 1.1793665E-04 -1.247E-06 -1.247E-06 -1.247E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00606454584521 0.00606454584521 0.00606454584521
2 -0.00606454584521 -0.00606454584521 -0.00606454584521
frms,max,avg= 6.0645458E-03 6.0645458E-03 -6.411E-05 -6.411E-05 -6.411E-05 e/A
length scales= 10.683188747042 10.683188747042 10.683188747042 bohr
= 5.653300000000 5.653300000000 5.653300000000 angstroms
prteigrs : about to open file t03o_DS22_EIG
Fermi (or HOMO) energy (hartree) = 0.10386 Average Vxc (hartree)= -0.31803
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 8, wtk= 0.09375, kpt= -0.2500 0.0000 0.0000 (reduced coord)
-0.29563 -0.29563 -0.01408 -0.01408 0.10385 0.10385 0.10386 0.10386
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 22, }
comment : Components of total free energy in Hartree
kinetic : 3.05389170742633E+00
hartree : 7.49380393069093E-01
xc : -2.37335872275896E+00
Ewald energy : -8.42180148087932E+00
psp_core : 3.78088367183697E-01
local_psp : -2.98114399917610E+00
non_local_psp : 1.06566500240186E+00
electric : 1.15495647023777E-03
kohn_sham : -8.52927873273340E+00
total_energy : -8.52812377626316E+00
total_energy_eV : -2.32062049681490E+02
band_energy : -4.58118451156777E-01
...
Constant unreduced E calculation - final values:
(a. u.)
E: 5.000000000E-05 5.000000000E-05 5.000000000E-05
P: -2.526189056E-02 -2.526189054E-02 -2.526189022E-02
ebar: 5.341594374E-04 5.341594374E-04 5.341594374E-04
pbar: -3.391381226E+00 -3.391381228E+00 -3.391381249E+00
e: 1.135277294E-04 1.135277294E-04 1.135277294E-04
p: -7.207881777E-01 -7.207881788E-01 -7.207881966E-01
(S.I.), that is V/m for E, and C/m^2 for P
- E: 2.571103160E+07 2.571103160E+07 2.571103160E+07
P: -1.445353043E+00 -1.445353042E+00 -1.445353024E+00
Please check: COMMENT -
As a rough estimate,
to be below the critical field, the bandgap of your system
should be larger than 0.03 eV.
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.64060661E-04 sigma(3 2)= 6.71627595E-07
sigma(2 2)= 6.64060661E-04 sigma(3 1)= 6.71627595E-07
sigma(3 3)= 6.64060661E-04 sigma(2 1)= 6.71627595E-07
-Cartesian components of stress tensor (GPa) [Pressure= -1.9537E+01 GPa]
- sigma(1 1)= 1.95373359E+01 sigma(3 2)= 1.97599627E-02
- sigma(2 2)= 1.95373359E+01 sigma(3 1)= 1.97599627E-02
- sigma(3 3)= 1.95373359E+01 sigma(2 1)= 1.97599627E-02
================================================================================
== DATASET 23 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 23, }
dimensions: {natom: 2, nkpt: 10, mband: 8, nsppol: 1, nspinor: 2, nspden: 1, mpw: 164, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 22.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3415944 5.3415944 G(1)= -0.0936050 0.0936050 0.0936050
R(2)= 5.3415944 0.0000000 5.3415944 G(2)= 0.0936050 -0.0936050 0.0936050
R(3)= 5.3415944 5.3415944 0.0000000 G(3)= 0.0936050 0.0936050 -0.0936050
Unit cell volume ucvol= 3.0481948E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.000 => boxcut(ratio)= 2.10419
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t03o_DS22_WFK
_setup2: Arith. and geom. avg. npw (full set) are 163.500 163.498
initberry: for direction 1, nkstr = 2, nstr = 16
initberry: for direction 2, nkstr = 2, nstr = 16
initberry: for direction 3, nkstr = 2, nstr = 16
initberry: COMMENT -
As a rough estimate,
to be below the critical field, the bandgap of your system
should be larger than 0.06 eV.
================================================================================
--- !BeginCycle
iteration_state: {dtset: 23, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.5269697987948 -8.527E+00 7.919E-07 1.353E-05
ETOT 2 -8.5269698253360 -2.654E-08 7.936E-07 9.089E-08
ETOT 3 -8.5269698260610 -7.250E-10 7.934E-07 3.347E-09
ETOT 4 -8.5269698260987 -3.763E-11 7.936E-07 8.247E-11
ETOT 5 -8.5269698260902 8.422E-12 7.937E-07 4.515E-12
ETOT 6 -8.5269698260929 -2.673E-12 7.937E-07 5.931E-13
ETOT 7 -8.5269698260938 -8.491E-13 7.937E-07 9.241E-14
ETOT 8 -8.5269698260935 2.274E-13 7.937E-07 1.196E-16
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
-0.04680 0.04680 0.04680 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 3.024728392E-02
Ionic phase -7.500000000E-01
Total phase -7.197527161E-01
Remapping in [-1,1] -7.197527161E-01
Polarization -1.456400682E-02 (a.u. of charge)/bohr^2
Polarization -8.332761762E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.04680 -0.04680 0.04680 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 3.024729769E-02
Ionic phase -7.500000000E-01
Total phase -7.197527023E-01
Remapping in [-1,1] -7.197527023E-01
Polarization -1.456400654E-02 (a.u. of charge)/bohr^2
Polarization -8.332761602E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.04680 0.04680 -0.04680 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 3.024730060E-02
Ionic phase -7.500000000E-01
Total phase -7.197526994E-01
Remapping in [-1,1] -7.197526994E-01
Polarization -1.456400648E-02 (a.u. of charge)/bohr^2
Polarization -8.332761569E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.106009501E-02 0.106009477E-02 0.106009472E-02
Ionic: -0.262856942E-01 -0.262856942E-01 -0.262856942E-01
Total: -0.252255992E-01 -0.252255995E-01 -0.252255995E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.606530831E-01 0.606530693E-01 0.606530664E-01
Ionic: -0.150392973E+01 -0.150392973E+01 -0.150392973E+01
Total: -0.144327664E+01 -0.144327666E+01 -0.144327666E+01
Stress tensor under a constant electric field:
Cartesian components of Maxwell stress tensor (hartree/bohr^3)
Maxstr(1 1)= -3.16628699E-11 Maxstr(3 2)= 6.33257398E-11
Maxstr(2 2)= -3.16628699E-11 Maxstr(3 1)= 6.33257398E-11
Maxstr(3 3)= -3.16628699E-11 Maxstr(2 1)= 6.33257398E-11
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.63649999E-04 sigma(3 2)= 1.33574751E-06
sigma(2 2)= 6.63649999E-04 sigma(3 1)= 1.33574751E-06
sigma(3 3)= 6.63649999E-04 sigma(2 1)= 1.33574751E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
potential residual= 1.196E-16 exceeds tolvrs= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 23, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3415944, 5.3415944, ]
- [ 5.3415944, 0.0000000, 5.3415944, ]
- [ 5.3415944, 5.3415944, 0.0000000, ]
lattice_lengths: [ 7.55416, 7.55416, 7.55416, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.0481948E+02
convergence: {deltae: 2.274E-13, res2: 1.196E-16, residm: 7.937E-07, diffor: null, }
etotal : -8.52696983E+00
entropy : 0.00000000E+00
fermie : 1.03870078E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.63649999E-04, 1.33574751E-06, 1.33574751E-06, ]
- [ 1.33574751E-06, 6.63649999E-04, 1.33574751E-06, ]
- [ 1.33574751E-06, 1.33574751E-06, 6.63649999E-04, ]
pressure_GPa: -1.9525E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ga]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: # hartree/bohr
- [ 2.35826281E-04, 2.35826281E-04, 2.35826281E-04, ]
- [ -2.35826281E-04, -2.35826281E-04, -2.35826281E-04, ]
force_length_stats: {min: 4.08463101E-04, max: 4.08463101E-04, mean: 4.08463101E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.98017128
2 2.00000 2.21943346
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.015E-08; max= 79.366E-08
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 2.5194E-03; max dE/dt= 2.5326E-03; dE/dt below (all hartree)
1 -0.002506152363 -0.002506152363 -0.002506152363
2 0.002532600990 0.002532600990 0.002532600990
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.41332500000000 1.41332500000000 1.41332500000000
cartesian forces (hartree/bohr) at end:
1 0.00023582628146 0.00023582628146 0.00023582628146
2 -0.00023582628146 -0.00023582628146 -0.00023582628146
frms,max,avg= 2.3582628E-04 2.3582628E-04 -1.238E-06 -1.238E-06 -1.238E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 0.01212667394750 0.01212667394750 0.01212667394750
2 -0.01212667394750 -0.01212667394750 -0.01212667394750
frms,max,avg= 1.2126674E-02 1.2126674E-02 -6.365E-05 -6.365E-05 -6.365E-05 e/A
length scales= 10.683188747042 10.683188747042 10.683188747042 bohr
= 5.653300000000 5.653300000000 5.653300000000 angstroms
prteigrs : about to open file t03o_DS23_EIG
Fermi (or HOMO) energy (hartree) = 0.10387 Average Vxc (hartree)= -0.31803
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 8, wtk= 0.09375, kpt= -0.2500 0.0000 0.0000 (reduced coord)
-0.29563 -0.29563 -0.01408 -0.01408 0.10385 0.10385 0.10387 0.10387
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 23, }
comment : Components of total free energy in Hartree
kinetic : 3.05392271861032E+00
hartree : 7.49385802978032E-01
xc : -2.37335861969870E+00
Ewald energy : -8.42180148087932E+00
psp_core : 3.78088367183697E-01
local_psp : -2.98126583828954E+00
non_local_psp : 1.06575281165083E+00
electric : 2.30641235115168E-03
kohn_sham : -8.52927623844468E+00
total_energy : -8.52696982609353E+00
total_energy_eV : -2.32030649100468E+02
band_energy : -4.58110113957383E-01
...
Constant unreduced E calculation - final values:
(a. u.)
E: 1.000000000E-04 1.000000000E-04 1.000000000E-04
P: -2.522559923E-02 -2.522559948E-02 -2.522559953E-02
ebar: 1.068318875E-03 1.068318875E-03 1.068318875E-03
pbar: -3.386509215E+00 -3.386509199E+00 -3.386509196E+00
e: 2.270554588E-04 2.270554588E-04 2.270554588E-04
p: -7.197527161E-01 -7.197527023E-01 -7.197526994E-01
(S.I.), that is V/m for E, and C/m^2 for P
- E: 5.142206319E+07 5.142206319E+07 5.142206319E+07
P: -1.443276643E+00 -1.443276657E+00 -1.443276660E+00
Please check: COMMENT -
As a rough estimate,
to be below the critical field, the bandgap of your system
should be larger than 0.06 eV.
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.63649999E-04 sigma(3 2)= 1.33574751E-06
sigma(2 2)= 6.63649999E-04 sigma(3 1)= 1.33574751E-06
sigma(3 3)= 6.63649999E-04 sigma(2 1)= 1.33574751E-06
-Cartesian components of stress tensor (GPa) [Pressure= -1.9525E+01 GPa]
- sigma(1 1)= 1.95252538E+01 sigma(3 2)= 3.92990418E-02
- sigma(2 2)= 1.95252538E+01 sigma(3 1)= 3.92990418E-02
- sigma(3 3)= 1.95252538E+01 sigma(2 1)= 3.92990418E-02
================================================================================
== DATASET 31 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 31, }
dimensions: {natom: 2, nkpt: 4, mband: 8, nsppol: 1, nspinor: 2, nspden: 1, mpw: 164, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3415944 5.3415944 G(1)= -0.0936050 0.0936050 0.0936050
R(2)= 5.3415944 0.0000000 5.3415944 G(2)= 0.0936050 -0.0936050 0.0936050
R(3)= 5.3415944 5.3415944 0.0000000 G(3)= 0.0936050 0.0936050 -0.0936050
Unit cell volume ucvol= 3.0481948E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.000 => boxcut(ratio)= 2.10419
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/31ga.3.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/31ga.3.hgh
- Hartwigsen-Goedecker-Hutter psp for Ga, from PRB58, 3641 (1998)
- 31.00000 3.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.5600000
cc1 = 0.0000000; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.6107910; h11s= 2.3693250; h22s= -0.2490150; h33s= -0.5517960
rrp = 0.7045960; h11p= 0.7463050; h22p= -0.5131320; h33p= 0.0000000
k11p= 0.0296070; k22p= -0.0008730; k33p= 0.0000000
rrd = 0.9825800; h11d= 0.0754370; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0014860; k22d= 0.0000000; k33d= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 5.91122074
--- l ekb(1:nproj) -->
0 -0.636687 -0.017197 1.920868
1 -0.676457 0.963544
2 0.945855
spin-orbit 1 -0.001080 0.036458
spin-orbit 2 0.018632
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/PseudosHGH_pwteter/33as.5.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/33as.5.hgh
- Hartwigsen-Goedecker-Hutter psp for As, from PRB58, 3641 (1998)
- 33.00000 5.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.5200000
cc1 = 0.0000000; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.4564000; h11s= 4.5607610; h22s= 1.6923890; h33s= -1.3738040
rrp = 0.5505620; h11p= 1.8122470; h22p= -0.6467270; h33p= 0.0000000
k11p= 0.0524660; k22p= 0.0205620; k33p= 0.0000000
rrd = 0.6852830; h11d= 0.3123730; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0042730; k22d= 0.0000000; k33d= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 8.49486654
--- l ekb(1:nproj) -->
0 -0.541009 0.585426 1.599968
1 -0.242708 0.660717
2 0.314361
spin-orbit 1 0.006581 0.019610
spin-orbit 2 0.004300
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 163.500 163.498
initberry: for direction 1, nkstr = 2, nstr = 16
initberry: for direction 2, nkstr = 2, nstr = 16
initberry: for direction 3, nkstr = 2, nstr = 16
================================================================================
--- !BeginCycle
iteration_state: {dtset: 31, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.5276768461225 -8.528E+00 8.757E-03 5.655E-01
ETOT 2 -8.5298827463740 -2.206E-03 8.729E-08 1.956E-02
ETOT 3 -8.5299022732514 -1.953E-05 5.560E-08 9.783E-04
ETOT 4 -8.5299034930199 -1.220E-06 1.271E-08 5.163E-05
ETOT 5 -8.5299035559527 -6.293E-08 4.513E-10 3.849E-07
ETOT 6 -8.5299035562869 -3.342E-10 1.267E-12 7.641E-09
ETOT 7 -8.5299035562912 -4.308E-12 4.949E-15 2.016E-10
ETOT 8 -8.5299035562914 -1.457E-13 2.597E-16 5.559E-13
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
-0.04680 0.04680 0.04680 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 2.809650818E-02
Ionic phase -7.500000000E-01
Total phase -7.219034918E-01
Remapping in [-1,1] -7.219034918E-01
Polarization -1.460752720E-02 (a.u. of charge)/bohr^2
Polarization -8.357661844E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.04680 -0.04680 0.04680 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 2.809650818E-02
Ionic phase -7.500000000E-01
Total phase -7.219034918E-01
Remapping in [-1,1] -7.219034918E-01
Polarization -1.460752720E-02 (a.u. of charge)/bohr^2
Polarization -8.357661844E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.04680 0.04680 -0.04680 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 2.809650818E-02
Ionic phase -7.500000000E-01
Total phase -7.219034918E-01
Remapping in [-1,1] -7.219034918E-01
Polarization -1.460752720E-02 (a.u. of charge)/bohr^2
Polarization -8.357661844E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.984714964E-03 0.984714964E-03 0.984714964E-03
Ionic: -0.262856942E-01 -0.262856942E-01 -0.262856942E-01
Total: -0.253009793E-01 -0.253009793E-01 -0.253009793E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.563402318E-01 0.563402318E-01 0.563402318E-01
Ionic: -0.150392973E+01 -0.150392973E+01 -0.150392973E+01
Total: -0.144758949E+01 -0.144758949E+01 -0.144758949E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.64327236E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.64327236E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.64327236E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
potential residual= 5.559E-13 exceeds tolvrs= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 31, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3415944, 5.3415944, ]
- [ 5.3415944, 0.0000000, 5.3415944, ]
- [ 5.3415944, 5.3415944, 0.0000000, ]
lattice_lengths: [ 7.55416, 7.55416, 7.55416, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.0481948E+02
convergence: {deltae: -1.457E-13, res2: 5.559E-13, residm: 2.597E-16, diffor: null, }
etotal : -8.52990356E+00
entropy : 0.00000000E+00
fermie : 1.08176195E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.64327236E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.64327236E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.64327236E-04, ]
pressure_GPa: -1.9545E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ga]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.98024995
2 2.00000 2.21991506
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.535E-17; max= 25.968E-17
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.41332500000000 1.41332500000000 1.41332500000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.683188747042 10.683188747042 10.683188747042 bohr
= 5.653300000000 5.653300000000 5.653300000000 angstroms
prteigrs : about to open file t03o_DS31_EIG
Fermi (or HOMO) energy (hartree) = 0.10818 Average Vxc (hartree)= -0.31802
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 8, wtk= 0.12500, kpt= -0.2500 0.0000 0.0000 (reduced coord)
-0.29560 -0.29560 -0.01420 -0.01420 0.09944 0.09944 0.10810 0.10818
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 31, }
comment : Components of total free energy in Hartree
kinetic : 3.05492762925219E+00
hartree : 7.49632229410057E-01
xc : -2.37341677651970E+00
Ewald energy : -8.42180148087932E+00
psp_core : 3.78088367183697E-01
local_psp : -2.98236403664244E+00
non_local_psp : 1.06503051190415E+00
total_energy : -8.52990355629137E+00
total_energy_eV : -2.32110479959024E+02
band_energy : -4.58509418904276E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.64327236E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.64327236E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.64327236E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.9545E+01 GPa]
- sigma(1 1)= 1.95451788E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.95451788E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.95451788E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 32 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 32, }
dimensions: {natom: 2, nkpt: 10, mband: 8, nsppol: 1, nspinor: 2, nspden: 1, mpw: 164, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 31.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3415944 5.3415944 G(1)= -0.0936050 0.0936050 0.0936050
R(2)= 5.3415944 0.0000000 5.3415944 G(2)= 0.0936050 -0.0936050 0.0936050
R(3)= 5.3415944 5.3415944 0.0000000 G(3)= 0.0936050 0.0936050 -0.0936050
Unit cell volume ucvol= 3.0481948E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.000 => boxcut(ratio)= 2.10419
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t03o_DS31_WFK
_setup2: Arith. and geom. avg. npw (full set) are 163.500 163.498
initberry: for direction 1, nkstr = 2, nstr = 16
initberry: for direction 2, nkstr = 2, nstr = 16
initberry: for direction 3, nkstr = 2, nstr = 16
initberry: COMMENT -
As a rough estimate,
to be below the critical field, the bandgap of your system
should be larger than 0.03 eV.
================================================================================
--- !BeginCycle
iteration_state: {dtset: 32, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.5282482002674 -8.528E+00 8.376E-05 2.308E-01
ETOT 2 -8.5287224913635 -4.743E-04 2.024E-07 1.063E-02
ETOT 3 -8.5287478176540 -2.533E-05 4.983E-07 1.918E-04
ETOT 4 -8.5287481614738 -3.438E-07 2.009E-07 4.375E-06
ETOT 5 -8.5287481664233 -4.950E-09 1.968E-07 2.090E-07
ETOT 6 -8.5287481665868 -1.635E-10 1.971E-07 2.619E-09
ETOT 7 -8.5287481666035 -1.671E-11 1.971E-07 4.664E-11
ETOT 8 -8.5287481666064 -2.878E-12 1.971E-07 3.448E-12
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
-0.04680 0.04680 0.04680 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 2.951202450E-02
Ionic phase -7.500000000E-01
Total phase -7.204879755E-01
Remapping in [-1,1] -7.204879755E-01
Polarization -1.457888460E-02 (a.u. of charge)/bohr^2
Polarization -8.341274049E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.04680 -0.04680 0.04680 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 2.945578634E-02
Ionic phase -7.500000000E-01
Total phase -7.205442137E-01
Remapping in [-1,1] -7.205442137E-01
Polarization -1.458002256E-02 (a.u. of charge)/bohr^2
Polarization -8.341925132E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.04680 0.04680 -0.04680 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 2.941316023E-02
Ionic phase -7.500000000E-01
Total phase -7.205868398E-01
Remapping in [-1,1] -7.205868398E-01
Polarization -1.458088509E-02 (a.u. of charge)/bohr^2
Polarization -8.342418626E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.103160742E-02 0.103259293E-02 0.103333990E-02
Ionic: -0.262856942E-01 -0.262856942E-01 -0.262856942E-01
Total: -0.252540868E-01 -0.252531013E-01 -0.252523543E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.590231725E-01 0.590795580E-01 0.591222958E-01
Ionic: -0.150392973E+01 -0.150392973E+01 -0.150392973E+01
Total: -0.144490655E+01 -0.144485017E+01 -0.144480743E+01
Stress tensor under a constant electric field:
Cartesian components of Maxwell stress tensor (hartree/bohr^3)
Maxstr(1 1)= -7.91571747E-12 Maxstr(3 2)= 1.58314349E-11
Maxstr(2 2)= -7.91571747E-12 Maxstr(3 1)= 1.58314349E-11
Maxstr(3 3)= -7.91571747E-12 Maxstr(2 1)= 1.58314349E-11
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.63929426E-04 sigma(3 2)= 6.67900976E-07
sigma(2 2)= 6.63929426E-04 sigma(3 1)= 6.67900976E-07
sigma(3 3)= 6.63929426E-04 sigma(2 1)= 6.67900976E-07
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
potential residual= 3.448E-12 exceeds tolvrs= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 32, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3415944, 5.3415944, ]
- [ 5.3415944, 0.0000000, 5.3415944, ]
- [ 5.3415944, 5.3415944, 0.0000000, ]
lattice_lengths: [ 7.55416, 7.55416, 7.55416, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.0481948E+02
convergence: {deltae: -2.878E-12, res2: 3.448E-12, residm: 1.971E-07, diffor: null, }
etotal : -8.52874817E+00
entropy : 0.00000000E+00
fermie : 1.08177551E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.63929426E-04, 6.67900976E-07, 6.67900976E-07, ]
- [ 6.67900976E-07, 6.63929426E-04, 6.67900976E-07, ]
- [ 6.67900976E-07, 6.67900976E-07, 6.63929426E-04, ]
pressure_GPa: -1.9533E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ga]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: # hartree/bohr
- [ 1.17622040E-04, 1.17622040E-04, 1.17622040E-04, ]
- [ -1.17622040E-04, -1.17622040E-04, -1.17622040E-04, ]
force_length_stats: {min: 2.03727349E-04, max: 2.03727349E-04, mean: 2.03727349E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.98031155
2 2.00000 2.21997253
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 42.534E-09; max= 19.714E-08
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 1.2566E-03; max dE/dt= 1.2591E-03; dE/dt below (all hartree)
1 -0.001254052354 -0.001254052354 -0.001254052354
2 0.001259104553 0.001259104553 0.001259104553
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.41332500000000 1.41332500000000 1.41332500000000
cartesian forces (hartree/bohr) at end:
1 0.00011762203995 0.00011762203995 0.00011762203995
2 -0.00011762203995 -0.00011762203995 -0.00011762203995
frms,max,avg= 1.1762204E-04 1.1762204E-04 -2.365E-07 -2.365E-07 -2.365E-07 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00604836797129 0.00604836797129 0.00604836797129
2 -0.00604836797129 -0.00604836797129 -0.00604836797129
frms,max,avg= 6.0483680E-03 6.0483680E-03 -1.216E-05 -1.216E-05 -1.216E-05 e/A
length scales= 10.683188747042 10.683188747042 10.683188747042 bohr
= 5.653300000000 5.653300000000 5.653300000000 angstroms
prteigrs : about to open file t03o_DS32_EIG
Fermi (or HOMO) energy (hartree) = 0.10818 Average Vxc (hartree)= -0.31802
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 8, wtk= 0.09375, kpt= -0.2500 0.0000 0.0000 (reduced coord)
-0.29559 -0.29559 -0.01420 -0.01420 0.09944 0.09945 0.10810 0.10818
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 32, }
comment : Components of total free energy in Hartree
kinetic : 3.05495806796259E+00
hartree : 7.49637685851624E-01
xc : -2.37341664374072E+00
Ewald energy : -8.42180148087932E+00
psp_core : 3.78088367183697E-01
local_psp : -2.98248370261093E+00
non_local_psp : 1.06511498138523E+00
electric : 1.15455824139803E-03
kohn_sham : -8.52990272484782E+00
total_energy : -8.52874816660643E+00
total_energy_eV : -2.32079040206799E+02
band_energy : -4.58503077796356E-01
...
Constant unreduced E calculation - final values:
(a. u.)
E: 5.000000000E-05 5.000000000E-05 5.000000000E-05
P: -2.525408682E-02 -2.525310132E-02 -2.525235435E-02
ebar: 5.341594374E-04 5.341594374E-04 5.341594374E-04
pbar: -3.390151164E+00 -3.390217316E+00 -3.390267456E+00
e: 1.135277294E-04 1.135277294E-04 1.135277294E-04
p: -7.204879755E-01 -7.205442137E-01 -7.205868398E-01
(S.I.), that is V/m for E, and C/m^2 for P
- E: 2.571103160E+07 2.571103160E+07 2.571103160E+07
P: -1.444906554E+00 -1.444850168E+00 -1.444807431E+00
Please check: COMMENT -
As a rough estimate,
to be below the critical field, the bandgap of your system
should be larger than 0.03 eV.
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.63929426E-04 sigma(3 2)= 6.67900976E-07
sigma(2 2)= 6.63929426E-04 sigma(3 1)= 6.67900976E-07
sigma(3 3)= 6.63929426E-04 sigma(2 1)= 6.67900976E-07
-Cartesian components of stress tensor (GPa) [Pressure= -1.9533E+01 GPa]
- sigma(1 1)= 1.95334748E+01 sigma(3 2)= 1.96503218E-02
- sigma(2 2)= 1.95334748E+01 sigma(3 1)= 1.96503218E-02
- sigma(3 3)= 1.95334748E+01 sigma(2 1)= 1.96503218E-02
================================================================================
== DATASET 33 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 33, }
dimensions: {natom: 2, nkpt: 10, mband: 8, nsppol: 1, nspinor: 2, nspden: 1, mpw: 164, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 32.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3415944 5.3415944 G(1)= -0.0936050 0.0936050 0.0936050
R(2)= 5.3415944 0.0000000 5.3415944 G(2)= 0.0936050 -0.0936050 0.0936050
R(3)= 5.3415944 5.3415944 0.0000000 G(3)= 0.0936050 0.0936050 -0.0936050
Unit cell volume ucvol= 3.0481948E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.000 => boxcut(ratio)= 2.10419
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t03o_DS32_WFK
_setup2: Arith. and geom. avg. npw (full set) are 163.500 163.498
initberry: for direction 1, nkstr = 2, nstr = 16
initberry: for direction 2, nkstr = 2, nstr = 16
initberry: for direction 3, nkstr = 2, nstr = 16
initberry: COMMENT -
As a rough estimate,
to be below the critical field, the bandgap of your system
should be larger than 0.06 eV.
================================================================================
--- !BeginCycle
iteration_state: {dtset: 33, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.5275945907854 -8.528E+00 7.937E-07 1.361E-05
ETOT 2 -8.5275946176141 -2.683E-08 7.931E-07 1.120E-07
ETOT 3 -8.5275946178516 -2.375E-10 7.932E-07 3.114E-09
ETOT 4 -8.5275946179264 -7.482E-11 7.932E-07 1.534E-10
ETOT 5 -8.5275946179204 6.011E-12 7.933E-07 1.286E-12
ETOT 6 -8.5275946179207 -3.286E-13 7.933E-07 6.496E-14
ETOT 7 -8.5275946179207 7.283E-14 7.933E-07 1.774E-13
ETOT 8 -8.5275946179113 9.376E-12 7.933E-07 9.934E-13
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
-0.04680 0.04680 0.04680 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 3.054848796E-02
Ionic phase -7.500000000E-01
Total phase -7.194515120E-01
Remapping in [-1,1] -7.194515120E-01
Polarization -1.455791203E-02 (a.u. of charge)/bohr^2
Polarization -8.329274645E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.04680 -0.04680 0.04680 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 3.049254977E-02
Ionic phase -7.500000000E-01
Total phase -7.195074502E-01
Remapping in [-1,1] -7.195074502E-01
Polarization -1.455904393E-02 (a.u. of charge)/bohr^2
Polarization -8.329922256E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.04680 0.04680 -0.04680 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 3.044986792E-02
Ionic phase -7.500000000E-01
Total phase -7.195501321E-01
Remapping in [-1,1] -7.195501321E-01
Polarization -1.455990758E-02 (a.u. of charge)/bohr^2
Polarization -8.330416395E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.106794251E-02 0.106892275E-02 0.106967070E-02
Ionic: -0.262856942E-01 -0.262856942E-01 -0.262856942E-01
Total: -0.252177517E-01 -0.252167715E-01 -0.252160235E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.611020757E-01 0.611581604E-01 0.612009541E-01
Ionic: -0.150392973E+01 -0.150392973E+01 -0.150392973E+01
Total: -0.144282765E+01 -0.144277157E+01 -0.144272877E+01
Stress tensor under a constant electric field:
Cartesian components of Maxwell stress tensor (hartree/bohr^3)
Maxstr(1 1)= -3.16628699E-11 Maxstr(3 2)= 6.33257398E-11
Maxstr(2 2)= -3.16628699E-11 Maxstr(3 1)= 6.33257398E-11
Maxstr(3 3)= -3.16628699E-11 Maxstr(2 1)= 6.33257398E-11
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.63516026E-04 sigma(3 2)= 1.33117109E-06
sigma(2 2)= 6.63516026E-04 sigma(3 1)= 1.33117109E-06
sigma(3 3)= 6.63516026E-04 sigma(2 1)= 1.33117109E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
potential residual= 9.934E-13 exceeds tolvrs= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 33, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3415944, 5.3415944, ]
- [ 5.3415944, 0.0000000, 5.3415944, ]
- [ 5.3415944, 5.3415944, 0.0000000, ]
lattice_lengths: [ 7.55416, 7.55416, 7.55416, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.0481948E+02
convergence: {deltae: 9.376E-12, res2: 9.934E-13, residm: 7.933E-07, diffor: null, }
etotal : -8.52759462E+00
entropy : 0.00000000E+00
fermie : 1.08179128E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.63516026E-04, 1.33117109E-06, 1.33117109E-06, ]
- [ 1.33117109E-06, 6.63516026E-04, 1.33117109E-06, ]
- [ 1.33117109E-06, 1.33117109E-06, 6.63516026E-04, ]
pressure_GPa: -1.9521E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ga]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: # hartree/bohr
- [ 2.34505567E-04, 2.34505567E-04, 2.34505567E-04, ]
- [ -2.34505567E-04, -2.34505567E-04, -2.34505567E-04, ]
force_length_stats: {min: 4.06175557E-04, max: 4.06175557E-04, mean: 4.06175557E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.98037661
2 2.00000 2.22002980
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.041E-08; max= 79.330E-08
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 2.5053E-03; max dE/dt= 2.5016E-03; dE/dt below (all hartree)
1 -0.002508925963 -0.002508925963 -0.002508925963
2 0.002501608515 0.002501608515 0.002501608515
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.41332500000000 1.41332500000000 1.41332500000000
cartesian forces (hartree/bohr) at end:
1 0.00023450556745 0.00023450556745 0.00023450556745
2 -0.00023450556745 -0.00023450556745 -0.00023450556745
frms,max,avg= 2.3450557E-04 2.3450557E-04 3.425E-07 3.425E-07 3.425E-07 h/b
cartesian forces (eV/Angstrom) at end:
1 0.01205876010835 0.01205876010835 0.01205876010835
2 -0.01205876010835 -0.01205876010835 -0.01205876010835
frms,max,avg= 1.2058760E-02 1.2058760E-02 1.761E-05 1.761E-05 1.761E-05 e/A
length scales= 10.683188747042 10.683188747042 10.683188747042 bohr
= 5.653300000000 5.653300000000 5.653300000000 angstroms
prteigrs : about to open file t03o_DS33_EIG
Fermi (or HOMO) energy (hartree) = 0.10818 Average Vxc (hartree)= -0.31802
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 8, wtk= 0.09375, kpt= -0.2500 0.0000 0.0000 (reduced coord)
-0.29559 -0.29559 -0.01420 -0.01420 0.09945 0.09945 0.10810 0.10818
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 33, }
comment : Components of total free energy in Hartree
kinetic : 3.05498903272897E+00
hartree : 7.49642481764428E-01
xc : -2.37341622513418E+00
Ewald energy : -8.42180148087932E+00
psp_core : 3.78088367183697E-01
local_psp : -2.98260583700129E+00
non_local_psp : 1.06520343127114E+00
electric : 2.30561215527705E-03
kohn_sham : -8.52990023006656E+00
total_energy : -8.52759461791128E+00
total_energy_eV : -2.32047650550454E+02
band_energy : -4.58495680314687E-01
...
Constant unreduced E calculation - final values:
(a. u.)
E: 1.000000000E-04 1.000000000E-04 1.000000000E-04
P: -2.521775174E-02 -2.521677149E-02 -2.521602354E-02
ebar: 1.068318875E-03 1.068318875E-03 1.068318875E-03
pbar: -3.385273859E+00 -3.385339657E+00 -3.385389863E+00
e: 2.270554588E-04 2.270554588E-04 2.270554588E-04
p: -7.194515120E-01 -7.195074502E-01 -7.195501321E-01
(S.I.), that is V/m for E, and C/m^2 for P
- E: 5.142206319E+07 5.142206319E+07 5.142206319E+07
P: -1.442827651E+00 -1.442771566E+00 -1.442728772E+00
Please check: COMMENT -
As a rough estimate,
to be below the critical field, the bandgap of your system
should be larger than 0.06 eV.
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.63516026E-04 sigma(3 2)= 1.33117109E-06
sigma(2 2)= 6.63516026E-04 sigma(3 1)= 1.33117109E-06
sigma(3 3)= 6.63516026E-04 sigma(2 1)= 1.33117109E-06
-Cartesian components of stress tensor (GPa) [Pressure= -1.9521E+01 GPa]
- sigma(1 1)= 1.95213122E+01 sigma(3 2)= 3.91643990E-02
- sigma(2 2)= 1.95213122E+01 sigma(3 1)= 3.91643990E-02
- sigma(3 3)= 1.95213122E+01 sigma(2 1)= 3.91643990E-02
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0683188747E+01 1.0683188747E+01 1.0683188747E+01 Bohr
amu 6.97230000E+01 7.49215900E+01
berryopt11 -1
berryopt12 4
berryopt13 4
berryopt21 -1
berryopt22 4
berryopt23 4
berryopt31 -1
berryopt32 4
berryopt33 4
diemac 8.00000000E+00
ecut 5.00000000E+00 Hartree
efield11 0.00000000E+00 0.00000000E+00 0.00000000E+00
efield12 5.00000000E-05 5.00000000E-05 5.00000000E-05
efield13 1.00000000E-04 1.00000000E-04 1.00000000E-04
efield21 0.00000000E+00 0.00000000E+00 0.00000000E+00
efield22 5.00000000E-05 5.00000000E-05 5.00000000E-05
efield23 1.00000000E-04 1.00000000E-04 1.00000000E-04
efield31 0.00000000E+00 0.00000000E+00 0.00000000E+00
efield32 5.00000000E-05 5.00000000E-05 5.00000000E-05
efield33 1.00000000E-04 1.00000000E-04 1.00000000E-04
etotal11 -8.5292795641E+00
etotal12 -8.5281237754E+00
etotal13 -8.5269698180E+00
etotal21 -8.5292795641E+00
etotal22 -8.5281237763E+00
etotal23 -8.5269698261E+00
etotal31 -8.5299035563E+00
etotal32 -8.5287481666E+00
etotal33 -8.5275946179E+00
fcart11 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart12 1.1738132109E-04 1.1738132109E-04 1.1738132109E-04
-1.1738132109E-04 -1.1738132109E-04 -1.1738132109E-04
fcart13 2.3496832189E-04 2.3496832189E-04 2.3496832189E-04
-2.3496832189E-04 -2.3496832189E-04 -2.3496832189E-04
fcart21 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart22 1.1793664954E-04 1.1793664954E-04 1.1793664954E-04
-1.1793664954E-04 -1.1793664954E-04 -1.1793664954E-04
fcart23 2.3582628146E-04 2.3582628146E-04 2.3582628146E-04
-2.3582628146E-04 -2.3582628146E-04 -2.3582628146E-04
fcart31 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart32 1.1762203995E-04 1.1762203995E-04 1.1762203995E-04
-1.1762203995E-04 -1.1762203995E-04 -1.1762203995E-04
fcart33 2.3450556745E-04 2.3450556745E-04 2.3450556745E-04
-2.3450556745E-04 -2.3450556745E-04 -2.3450556745E-04
- fftalg 512
getwfk11 0
getwfk12 -1
getwfk13 -1
getwfk21 0
getwfk22 -1
getwfk23 -1
getwfk31 0
getwfk32 -1
getwfk33 -1
jdtset 11 12 13 21 22 23 31 32 33
kpt11 -2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt12 -2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
kpt13 -2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
kpt21 -2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt22 -2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
kpt23 -2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
kpt31 -2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt32 -2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
kpt33 -2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
kptopt 4
kptrlatt 2 2 -2 -2 2 -2 -2 2 2
kptrlen 2.13663775E+01
P mkmem11 4
P mkmem12 10
P mkmem13 10
P mkmem21 4
P mkmem22 10
P mkmem23 10
P mkmem31 4
P mkmem32 10
P mkmem33 10
natom 2
nband11 4
nband12 4
nband13 4
nband21 8
nband22 8
nband23 8
nband31 8
nband32 8
nband33 8
ndtset 9
ngfft 16 16 16
nkpt11 4
nkpt12 10
nkpt13 10
nkpt21 4
nkpt22 10
nkpt23 10
nkpt31 4
nkpt32 10
nkpt33 10
nspinor11 1
nspinor12 1
nspinor13 1
nspinor21 2
nspinor22 2
nspinor23 2
nspinor31 2
nspinor32 2
nspinor33 2
nstep 8
nsym11 24
nsym12 6
nsym13 6
nsym21 24
nsym22 6
nsym23 6
nsym31 24
nsym32 6
nsym33 6
ntypat 2
occ11 2.000000 2.000000 2.000000 2.000000
occ12 2.000000 2.000000 2.000000 2.000000
occ13 2.000000 2.000000 2.000000 2.000000
occ21 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
occ22 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
occ23 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
occ31 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
occ32 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
occ33 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
prtden 0
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
so_psp11 0 0
so_psp12 0 0
so_psp13 0 0
so_psp21 0 0
so_psp22 0 0
so_psp23 0 0
so_psp31 1 1
so_psp32 1 1
so_psp33 1 1
spgroup11 216
spgroup12 160
spgroup13 160
spgroup21 216
spgroup22 160
spgroup23 160
spgroup31 216
spgroup32 160
spgroup33 160
strten11 6.6445862837E-04 6.6445862837E-04 6.6445862837E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten12 6.6405667572E-04 6.6405667572E-04 6.6405667572E-04
6.6520977398E-07 6.6520977398E-07 6.6520977398E-07
strten13 6.6364690242E-04 6.6364690242E-04 6.6364690242E-04
1.3319390011E-06 1.3319390011E-06 1.3319390011E-06
strten21 6.6445871740E-04 6.6445871740E-04 6.6445871740E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten22 6.6406066106E-04 6.6406066106E-04 6.6406066106E-04
6.7162759493E-07 6.7162759493E-07 6.7162759493E-07
strten23 6.6364999882E-04 6.6364999882E-04 6.6364999882E-04
1.3357475054E-06 1.3357475054E-06 1.3357475054E-06
strten31 6.6432723556E-04 6.6432723556E-04 6.6432723556E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten32 6.6392942618E-04 6.6392942618E-04 6.6392942618E-04
6.6790097621E-07 6.6790097621E-07 6.6790097621E-07
strten33 6.6351602619E-04 6.6351602619E-04 6.6351602619E-04
1.3311710882E-06 1.3311710882E-06 1.3311710882E-06
symafm11 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1
symafm12 1 1 1 1 1 1
symafm13 1 1 1 1 1 1
symafm21 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1
symafm22 1 1 1 1 1 1
symafm23 1 1 1 1 1 1
symafm31 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1
symafm32 1 1 1 1 1 1
symafm33 1 1 1 1 1 1
symrel11 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
symrel12 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
symrel13 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
symrel21 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
symrel22 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
symrel23 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
symrel31 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
symrel32 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
symrel33 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
tnons11 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons12 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons13 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons21 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons22 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons23 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons31 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons32 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons33 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tolvrs 1.00000000E-20
typat 1 2
wtk11 0.12500 0.37500 0.37500 0.12500
wtk12 0.09375 0.18750 0.18750 0.09375 0.09375 0.09375
0.09375 0.09375 0.03125 0.03125
wtk13 0.09375 0.18750 0.18750 0.09375 0.09375 0.09375
0.09375 0.09375 0.03125 0.03125
wtk21 0.12500 0.37500 0.37500 0.12500
wtk22 0.09375 0.18750 0.18750 0.09375 0.09375 0.09375
0.09375 0.09375 0.03125 0.03125
wtk23 0.09375 0.18750 0.18750 0.09375 0.09375 0.09375
0.09375 0.09375 0.03125 0.03125
wtk31 0.12500 0.37500 0.37500 0.12500
wtk32 0.09375 0.18750 0.18750 0.09375 0.09375 0.09375
0.09375 0.09375 0.03125 0.03125
wtk33 0.09375 0.18750 0.18750 0.09375 0.09375 0.09375
0.09375 0.09375 0.03125 0.03125
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4133250000E+00 1.4133250000E+00 1.4133250000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6707971868E+00 2.6707971868E+00 2.6707971868E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 31.00000 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] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 11.7 wall= 11.8
================================================================================
Calculation completed.
.Delivered 90 WARNINGs and 44 COMMENTs to log file.
+Overall time at end (sec) : cpu= 11.7 wall= 11.8
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