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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(sequential 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 : Sat 14 Sep 2024.
- ( at 19h24 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/TestBot_MPI1/seq_tsv4_78/tsv4_78.abi
- output file -> tsv4_78.abo
- root for input files -> tsv4_78i
- root for output files -> tsv4_78o
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 = 2
lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 2
mpw = 74 nfft = 1728 nkpt = 2
================================================================================
P This job should need less than 1.358 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 21 : space group Im m 2 (# 44); Bravais oI (body-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 21.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 6
mpw = 74 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.378 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.029 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 22 : space group Im m 2 (# 44); Bravais oI (body-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 22.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 6
mpw = 74 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.378 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.029 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 23 : space group Im m 2 (# 44); Bravais oI (body-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 23.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 6
mpw = 74 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.378 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.029 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 31 : space group Im m 2 (# 44); Bravais oI (body-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 31.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 6
mpw = 74 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.378 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.029 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 32 : space group Im m 2 (# 44); Bravais oI (body-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 32.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 6
mpw = 74 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.378 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.029 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 33 : space group Im m 2 (# 44); Bravais oI (body-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 33.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 6
mpw = 74 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.378 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.029 Mbytes ; DEN or POT disk file : 0.015 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 1.0616530850E+01 1.0616530850E+01 1.0616530850E+01 Bohr
amu 2.69815390E+01 7.49215900E+01
berryopt11 -1
berryopt21 4
berryopt22 4
berryopt23 4
berryopt31 4
berryopt32 4
berryopt33 4
ecut 3.00000000E+00 Hartree
efield11 0.00000000E+00 0.00000000E+00 0.00000000E+00
efield21 1.00000000E-04 0.00000000E+00 0.00000000E+00
efield22 2.00000000E-04 0.00000000E+00 0.00000000E+00
efield23 3.00000000E-04 0.00000000E+00 0.00000000E+00
efield31 -1.00000000E-04 0.00000000E+00 0.00000000E+00
efield32 -2.00000000E-04 0.00000000E+00 0.00000000E+00
efield33 -3.00000000E-04 0.00000000E+00 0.00000000E+00
- fftalg 512
getwfk11 0
getwfk21 11
getwfk22 21
getwfk23 22
getwfk31 11
getwfk32 31
getwfk33 32
jdtset 11 21 22 23 31 32 33
kpt11 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt21 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 2.50000000E-01
kpt22 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 2.50000000E-01
kpt23 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 2.50000000E-01
kpt31 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 2.50000000E-01
kpt32 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 2.50000000E-01
kpt33 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 2.50000000E-01
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 2.12330617E+01
P mkmem11 2
P mkmem21 6
P mkmem22 6
P mkmem23 6
P mkmem31 6
P mkmem32 6
P mkmem33 6
natom 2
nband11 5
nband21 4
nband22 4
nband23 4
nband31 4
nband32 4
nband33 4
ndtset 7
ngfft 12 12 12
nkpt11 2
nkpt21 6
nkpt22 6
nkpt23 6
nkpt31 6
nkpt32 6
nkpt33 6
nstep 100
nsym11 24
nsym21 4
nsym22 4
nsym23 4
nsym31 4
nsym32 4
nsym33 4
ntypat 2
occ11 2.000000 2.000000 2.000000 2.000000 0.000000
occ21 2.000000 2.000000 2.000000 2.000000
occ22 2.000000 2.000000 2.000000 2.000000
occ23 2.000000 2.000000 2.000000 2.000000
occ31 2.000000 2.000000 2.000000 2.000000
occ32 2.000000 2.000000 2.000000 2.000000
occ33 2.000000 2.000000 2.000000 2.000000
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup11 216
spgroup21 44
spgroup22 44
spgroup23 44
spgroup31 44
spgroup32 44
spgroup33 44
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
symafm21 1 1 1 1
symafm22 1 1 1 1
symafm23 1 1 1 1
symafm31 1 1 1 1
symafm32 1 1 1 1
symafm33 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
symrel21 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
symrel22 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
symrel23 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
symrel31 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
symrel32 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
symrel33 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 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
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
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
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
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
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
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
toldfe 1.00000000E-12 Hartree
typat 1 2
wtk11 0.75000 0.25000
wtk21 0.25000 0.25000 0.12500 0.12500 0.12500 0.12500
wtk22 0.25000 0.25000 0.12500 0.12500 0.12500 0.12500
wtk23 0.25000 0.25000 0.12500 0.12500 0.12500 0.12500
wtk31 0.25000 0.25000 0.12500 0.12500 0.12500 0.12500
wtk32 0.25000 0.25000 0.12500 0.12500 0.12500 0.12500
wtk33 0.25000 0.25000 0.12500 0.12500 0.12500 0.12500
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4045065400E+00 1.4045065400E+00 1.4045065400E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6541327125E+00 2.6541327125E+00 2.6541327125E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 13.00000 33.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 11.
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: 2, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 74, }
cutoff_energies: {ecut: 3.0, 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 5.3082654 5.3082654 G(1)= -0.0941927 0.0941927 0.0941927
R(2)= 5.3082654 0.0000000 5.3082654 G(2)= 0.0941927 -0.0941927 0.0941927
R(3)= 5.3082654 5.3082654 0.0000000 G(3)= 0.0941927 0.0941927 -0.0941927
Unit cell volume ucvol= 2.9914923E+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= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05016
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/13al.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/13al.pspnc
- Troullier-Martins psp for element Al Thu Oct 27 17:31:05 EDT 1994
- 13.00000 3.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.657 11.889 1 2.2761078 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.829 2.761 1 2.2761078 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.2761078 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.09673076353074 0.12648111154518 1.01742091001718 rchrg,fchrg,qchrg
pspatm : epsatm= 0.22155260
--- l ekb(1:nproj) -->
0 2.540658
1 1.353815
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/33as.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/33as.pspnc
- Troullier-Martins psp for element As Thu Oct 27 17:37:14 EDT 1994
- 33.00000 5.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.772 10.829 1 2.5306160 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.745 5.580 0 2.5306160 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.05731715564010 0.36322996461007 2.76014815959125 rchrg,fchrg,qchrg
pspatm : epsatm= 27.20579911
--- l ekb(1:nproj) -->
0 0.838751
pspatm: atomic psp has been read and splines computed
2.19418814E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 72.500 72.452
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: 100, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -10.088993844650 -1.009E+01 1.111E-02 1.219E+00
ETOT 2 -10.094201850272 -5.208E-03 7.095E-08 3.515E-02
ETOT 3 -10.094342566204 -1.407E-04 4.453E-06 3.277E-03
ETOT 4 -10.094352263492 -9.697E-06 1.648E-07 1.116E-04
ETOT 5 -10.094352443076 -1.796E-07 2.905E-09 1.029E-06
ETOT 6 -10.094352445013 -1.937E-09 3.379E-11 2.127E-08
ETOT 7 -10.094352445042 -2.914E-11 4.666E-13 6.124E-10
ETOT 8 -10.094352445043 -1.313E-12 2.924E-14 3.325E-12
ETOT 9 -10.094352445043 -8.882E-15 4.354E-16 4.787E-14
ETOT 10 -10.094352445043 2.309E-14 5.157E-18 1.449E-17
At SCF step 10, etot is converged :
for the second time, diff in etot= 2.309E-14 < toldfe= 1.000E-12
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
-0.04710 0.04710 0.04710 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.536759193E-02
Ionic phase -7.500000000E-01
Total phase -7.346324081E-01
Remapping in [-1,1] -7.346324081E-01
Polarization -1.505234608E-02 (a.u. of charge)/bohr^2
Polarization -8.612163907E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.04710 -0.04710 0.04710 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.536759193E-02
Ionic phase -7.500000000E-01
Total phase -7.346324081E-01
Remapping in [-1,1] -7.346324081E-01
Polarization -1.505234608E-02 (a.u. of charge)/bohr^2
Polarization -8.612163907E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.04710 0.04710 -0.04710 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.536759193E-02
Ionic phase -7.500000000E-01
Total phase -7.346324081E-01
Remapping in [-1,1] -7.346324081E-01
Polarization -1.505234608E-02 (a.u. of charge)/bohr^2
Polarization -8.612163907E-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: 0.545381697E-03 0.545381697E-03 0.545381697E-03
Ionic: -0.266168099E-01 -0.266168099E-01 -0.266168099E-01
Total: -0.260714282E-01 -0.260714282E-01 -0.260714282E-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: 0.312038837E-01 0.312038837E-01 0.312038837E-01
Ionic: -0.152287443E+01 -0.152287443E+01 -0.152287443E+01
Total: -0.149167055E+01 -0.149167055E+01 -0.149167055E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.50331248E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.50331248E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.50331248E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 11, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3082654, 5.3082654, ]
- [ 5.3082654, 0.0000000, 5.3082654, ]
- [ 5.3082654, 5.3082654, 0.0000000, ]
lattice_lengths: [ 7.50702, 7.50702, 7.50702, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9914923E+02
convergence: {deltae: 2.309E-14, res2: 1.449E-17, residm: 5.157E-18, diffor: null, }
etotal : -1.00943524E+01
entropy : 0.00000000E+00
fermie : 7.12761064E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.50331248E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.50331248E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.50331248E-04, ]
pressure_GPa: -7.3650E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: # hartree/bohr
- [ -6.81128804E-32, -6.81128804E-32, 6.81128804E-32, ]
- [ 6.81128804E-32, 6.81128804E-32, -6.81128804E-32, ]
force_length_stats: {min: 1.17974970E-31, max: 1.17974970E-31, mean: 1.17974970E-31, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.89333187
2 2.00000 2.50527590
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.872E-19; max= 51.566E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 5.9043E-31; 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 1.40450654002815 1.40450654002815 1.40450654002815
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 -0.00000000000000
frms,max,avg= 6.8112880E-32 6.8112880E-32 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= 3.5025048E-30 3.5025048E-30 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.616530850000 10.616530850000 10.616530850000 bohr
= 5.618026160113 5.618026160113 5.618026160113 angstroms
prteigrs : about to open file tsv4_78o_DS11_EIG
Fermi (or HOMO) energy (hartree) = 0.07128 Average Vxc (hartree)= -0.34434
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 5, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.28593 -0.09851 -0.01560 0.02645 0.17585
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 : 2.92740821510645E+00
hartree : 7.97512420600950E-01
xc : -4.34129937169317E+00
Ewald energy : -8.47467935444799E+00
psp_core : 7.33476114489264E-01
local_psp : -2.38281143523831E+00
non_local_psp : 6.46040966139353E-01
total_energy : -1.00943524450434E+01
total_energy_eV : -2.74681299200207E+02
band_energy : -6.71396043977732E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.50331248E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.50331248E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.50331248E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.3650E+00 GPa]
- sigma(1 1)= 7.36499835E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.36499835E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.36499835E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 21 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 21, }
dimensions: {natom: 2, nkpt: 6, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 74, }
cutoff_energies: {ecut: 3.0, 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 5.3082654 5.3082654 G(1)= -0.0941927 0.0941927 0.0941927
R(2)= 5.3082654 0.0000000 5.3082654 G(2)= 0.0941927 -0.0941927 0.0941927
R(3)= 5.3082654 5.3082654 0.0000000 G(3)= 0.0941927 0.0941927 -0.0941927
Unit cell volume ucvol= 2.9914923E+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= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05016
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tsv4_78o_DS11_WFK
_setup2: Arith. and geom. avg. npw (full set) are 72.500 72.452
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: 21, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -10.091140154251 -1.009E+01 1.126E-05 4.802E-01
ETOT 2 -10.093471177007 -2.331E-03 1.274E-07 1.985E-02
ETOT 3 -10.093572758970 -1.016E-04 8.528E-07 2.602E-04
ETOT 4 -10.093573347046 -5.881E-07 1.295E-07 1.002E-05
ETOT 5 -10.093573363690 -1.664E-08 1.279E-07 8.090E-08
ETOT 6 -10.093573363830 -1.401E-10 1.275E-07 3.473E-09
ETOT 7 -10.093573363835 -5.670E-12 1.275E-07 1.075E-10
ETOT 8 -10.093573363835 -1.901E-13 1.275E-07 6.786E-13
ETOT 9 -10.093573363835 -1.066E-14 1.275E-07 8.456E-15
At SCF step 9, etot is converged :
for the second time, diff in etot= 1.066E-14 < toldfe= 1.000E-12
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
-0.04710 0.04710 0.04710 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.423224842E-02
Ionic phase -7.500000000E-01
Total phase -7.357677516E-01
Remapping in [-1,1] -7.357677516E-01
Polarization -1.507560885E-02 (a.u. of charge)/bohr^2
Polarization -8.625473645E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.04710 -0.04710 0.04710 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.673254429E-02
Ionic phase -7.500000000E-01
Total phase -7.332674557E-01
Remapping in [-1,1] -7.332674557E-01
Polarization -1.502437871E-02 (a.u. of charge)/bohr^2
Polarization -8.596162444E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.04710 0.04710 -0.04710 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.673254429E-02
Ionic phase -7.500000000E-01
Total phase -7.332674557E-01
Remapping in [-1,1] -7.332674557E-01
Polarization -1.502437871E-02 (a.u. of charge)/bohr^2
Polarization -8.596162444E-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: 0.593822600E-03 0.549456000E-03 0.549456000E-03
Ionic: -0.266168099E-01 -0.266168099E-01 -0.266168099E-01
Total: -0.260229873E-01 -0.260673539E-01 -0.260673539E-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: 0.339754184E-01 0.314369940E-01 0.314369940E-01
Ionic: -0.152287443E+01 -0.152287443E+01 -0.152287443E+01
Total: -0.148889901E+01 -0.149143743E+01 -0.149143743E+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)= 0.00000000E+00
Maxstr(2 2)= -3.16628699E-11 Maxstr(3 1)= 0.00000000E+00
Maxstr(3 3)= -3.16628699E-11 Maxstr(2 1)= 0.00000000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.50197303E-04 sigma(3 2)= 1.16220505E-06
sigma(2 2)= 2.50195539E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.50195539E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 21, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3082654, 5.3082654, ]
- [ 5.3082654, 0.0000000, 5.3082654, ]
- [ 5.3082654, 5.3082654, 0.0000000, ]
lattice_lengths: [ 7.50702, 7.50702, 7.50702, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9914923E+02
convergence: {deltae: -1.066E-14, res2: 8.456E-15, residm: 1.275E-07, diffor: null, }
etotal : -1.00935734E+01
entropy : 0.00000000E+00
fermie : 7.12863991E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.50197303E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.50195539E-04, 1.16220505E-06, ]
- [ 0.00000000E+00, 1.16220505E-06, 2.50195539E-04, ]
pressure_GPa: -7.3610E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: # hartree/bohr
- [ 2.25008137E-04, -7.97906165E-21, 7.97906165E-21, ]
- [ -2.25008137E-04, 7.97906165E-21, -7.97906165E-21, ]
force_length_stats: {min: 2.25008137E-04, max: 2.25008137E-04, mean: 2.25008137E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.89335809
2 2.00000 2.50530170
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.228E-09; max= 12.754E-08
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 9.7523E-04; max dE/dt= 1.1944E-03; dE/dt below (all hartree)
1 0.000000000000 -0.001194399913 -0.001194399913
2 0.000000000000 0.001194405911 0.001194405911
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40450654002815 1.40450654002815 1.40450654002815
cartesian forces (hartree/bohr) at end:
1 0.00022500813662 -0.00000000000000 0.00000000000000
2 -0.00022500813662 0.00000000000000 -0.00000000000000
frms,max,avg= 1.2990851E-04 2.2500814E-04 -5.650E-10 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.01157038262005 -0.00000000000000 0.00000000000000
2 -0.01157038262005 0.00000000000000 -0.00000000000000
frms,max,avg= 6.6801635E-03 1.1570383E-02 -2.905E-08 0.000E+00 0.000E+00 e/A
length scales= 10.616530850000 10.616530850000 10.616530850000 bohr
= 5.618026160113 5.618026160113 5.618026160113 angstroms
prteigrs : about to open file tsv4_78o_DS21_EIG
Fermi (or HOMO) energy (hartree) = 0.07129 Average Vxc (hartree)= -0.34434
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 4, wtk= 0.25000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.28593 -0.09852 -0.01560 0.02645
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 : 2.92741043075261E+00
hartree : 7.97513859990476E-01
xc : -4.34130561007813E+00
Ewald energy : -8.47467935444799E+00
psp_core : 7.33476114489264E-01
local_psp : -2.38287099193761E+00
non_local_psp : 6.46103830767104E-01
electric : 7.78356628790708E-04
kohn_sham : -1.00943517204643E+01
total_energy : -1.00935733638355E+01
total_energy_eV : -2.74660099322399E+02
band_energy : -6.71391240029089E-01
...
Constant unreduced E calculation - final values:
(a. u.)
E: 1.000000000E-04 0.000000000E+00 0.000000000E+00
P: -2.602298728E-02 -2.606735388E-02 -2.606735388E-02
ebar: 0.000000000E+00 5.308265425E-04 5.308265425E-04
pbar: -3.477678560E+00 -3.474719058E+00 -3.474719058E+00
e: -2.242308673E-04 2.242308673E-04 2.242308673E-04
p: -7.357677516E-01 -7.332674557E-01 -7.332674557E-01
(S.I.), that is V/m for E, and C/m^2 for P
- E: 5.142206319E+07 0.000000000E+00 0.000000000E+00
P: -1.488899010E+00 -1.491437435E+00 -1.491437435E+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)= 2.50197303E-04 sigma(3 2)= 1.16220505E-06
sigma(2 2)= 2.50195539E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.50195539E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.3610E+00 GPa]
- sigma(1 1)= 7.36105756E+00 sigma(3 2)= 3.41932472E-02
- sigma(2 2)= 7.36100567E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.36100567E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 22 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 22, }
dimensions: {natom: 2, nkpt: 6, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 74, }
cutoff_energies: {ecut: 3.0, 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 5.3082654 5.3082654 G(1)= -0.0941927 0.0941927 0.0941927
R(2)= 5.3082654 0.0000000 5.3082654 G(2)= 0.0941927 -0.0941927 0.0941927
R(3)= 5.3082654 5.3082654 0.0000000 G(3)= 0.0941927 0.0941927 -0.0941927
Unit cell volume ucvol= 2.9914923E+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= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05016
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tsv4_78o_DS21_WFK
_setup2: Arith. and geom. avg. npw (full set) are 72.500 72.452
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: 22, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -10.092795911668 -1.009E+01 5.104E-07 1.268E-05
ETOT 2 -10.092795969559 -5.789E-08 5.105E-07 7.673E-08
ETOT 3 -10.092795969931 -3.724E-10 5.105E-07 6.237E-09
ETOT 4 -10.092795969949 -1.759E-11 5.105E-07 1.766E-10
ETOT 5 -10.092795969949 -3.375E-13 5.105E-07 1.517E-12
ETOT 6 -10.092795969949 -1.954E-14 5.105E-07 2.582E-14
At SCF step 6, etot is converged :
for the second time, diff in etot= 1.954E-14 < toldfe= 1.000E-12
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
-0.04710 0.04710 0.04710 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.309702900E-02
Ionic phase -7.500000000E-01
Total phase -7.369029710E-01
Remapping in [-1,1] -7.369029710E-01
Polarization -1.509886908E-02 (a.u. of charge)/bohr^2
Polarization -8.638781927E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.04710 -0.04710 0.04710 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.809780682E-02
Ionic phase -7.500000000E-01
Total phase -7.319021932E-01
Remapping in [-1,1] -7.319021932E-01
Polarization -1.499640499E-02 (a.u. of charge)/bohr^2
Polarization -8.580157345E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.04710 0.04710 -0.04710 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.809780682E-02
Ionic phase -7.500000000E-01
Total phase -7.319021932E-01
Remapping in [-1,1] -7.319021932E-01
Polarization -1.499640499E-02 (a.u. of charge)/bohr^2
Polarization -8.580157345E-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: 0.642274511E-03 0.553538010E-03 0.553538010E-03
Ionic: -0.266168099E-01 -0.266168099E-01 -0.266168099E-01
Total: -0.259745354E-01 -0.260632719E-01 -0.260632719E-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: 0.367475830E-01 0.316705452E-01 0.316705452E-01
Ionic: -0.152287443E+01 -0.152287443E+01 -0.152287443E+01
Total: -0.148612685E+01 -0.149120388E+01 -0.149120388E+01
Stress tensor under a constant electric field:
Cartesian components of Maxwell stress tensor (hartree/bohr^3)
Maxstr(1 1)= 1.26651480E-10 Maxstr(3 2)= 0.00000000E+00
Maxstr(2 2)= -1.26651480E-10 Maxstr(3 1)= 0.00000000E+00
Maxstr(3 3)= -1.26651480E-10 Maxstr(2 1)= 0.00000000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.50060968E-04 sigma(3 2)= 2.32703180E-06
sigma(2 2)= 2.50053931E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.50053931E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 22, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3082654, 5.3082654, ]
- [ 5.3082654, 0.0000000, 5.3082654, ]
- [ 5.3082654, 5.3082654, 0.0000000, ]
lattice_lengths: [ 7.50702, 7.50702, 7.50702, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9914923E+02
convergence: {deltae: -1.954E-14, res2: 2.582E-14, residm: 5.105E-07, diffor: null, }
etotal : -1.00927960E+01
entropy : 0.00000000E+00
fermie : 7.12966150E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.50060968E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.50053931E-04, 2.32703180E-06, ]
- [ 0.00000000E+00, 2.32703180E-06, 2.50053931E-04, ]
pressure_GPa: -7.3569E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: # hartree/bohr
- [ 4.50349698E-04, -1.24453474E-21, 1.24453474E-21, ]
- [ -4.50349698E-04, 1.24453474E-21, -1.24453474E-21, ]
force_length_stats: {min: 4.50349698E-04, max: 4.50349698E-04, mean: 4.50349698E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.89338566
2 2.00000 2.50532577
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.694E-08; max= 51.049E-08
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 1.9519E-03; max dE/dt= 2.3906E-03; dE/dt below (all hartree)
1 0.000000000000 -0.002390570679 -0.002390570679
2 0.000000000000 0.002390580786 0.002390580786
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40450654002815 1.40450654002815 1.40450654002815
cartesian forces (hartree/bohr) at end:
1 0.00045034969835 -0.00000000000000 0.00000000000000
2 -0.00045034969835 0.00000000000000 -0.00000000000000
frms,max,avg= 2.6000952E-04 4.5034970E-04 -9.520E-10 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.02315791064695 -0.00000000000000 0.00000000000000
2 -0.02315791064695 0.00000000000000 -0.00000000000000
frms,max,avg= 1.3370226E-02 2.3157911E-02 -4.896E-08 0.000E+00 0.000E+00 e/A
length scales= 10.616530850000 10.616530850000 10.616530850000 bohr
= 5.618026160113 5.618026160113 5.618026160113 angstroms
prteigrs : about to open file tsv4_78o_DS22_EIG
Fermi (or HOMO) energy (hartree) = 0.07130 Average Vxc (hartree)= -0.34434
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 4, wtk= 0.25000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.28593 -0.09852 -0.01559 0.02644
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 : 2.92741106758433E+00
hartree : 7.97513149299699E-01
xc : -4.34131117470359E+00
Ewald energy : -8.47467935444799E+00
psp_core : 7.33476114489264E-01
local_psp : -2.38292830500362E+00
non_local_psp : 6.46168956501208E-01
electric : 1.55357633182152E-03
kohn_sham : -1.00943495462807E+01
total_energy : -1.00927959699489E+01
total_energy_eV : -2.74638945358940E+02
band_energy : -6.71386919612040E-01
...
Constant unreduced E calculation - final values:
(a. u.)
E: 2.000000000E-04 0.000000000E+00 0.000000000E+00
P: -2.597453537E-02 -2.606327187E-02 -2.606327187E-02
ebar: 0.000000000E+00 1.061653085E-03 1.061653085E-03
pbar: -3.477133974E+00 -3.471214750E+00 -3.471214750E+00
e: -4.484617347E-04 4.484617347E-04 4.484617347E-04
p: -7.369029710E-01 -7.319021932E-01 -7.319021932E-01
(S.I.), that is V/m for E, and C/m^2 for P
- E: 1.028441264E+08 0.000000000E+00 0.000000000E+00
P: -1.486126846E+00 -1.491203884E+00 -1.491203884E+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)= 2.50060968E-04 sigma(3 2)= 2.32703180E-06
sigma(2 2)= 2.50053931E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.50053931E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.3569E+00 GPa]
- sigma(1 1)= 7.35704644E+00 sigma(3 2)= 6.84636277E-02
- sigma(2 2)= 7.35683941E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.35683941E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 23 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 23, }
dimensions: {natom: 2, nkpt: 6, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 74, }
cutoff_energies: {ecut: 3.0, 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 5.3082654 5.3082654 G(1)= -0.0941927 0.0941927 0.0941927
R(2)= 5.3082654 0.0000000 5.3082654 G(2)= 0.0941927 -0.0941927 0.0941927
R(3)= 5.3082654 5.3082654 0.0000000 G(3)= 0.0941927 0.0941927 -0.0941927
Unit cell volume ucvol= 2.9914923E+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= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05016
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tsv4_78o_DS22_WFK
_setup2: Arith. and geom. avg. npw (full set) are 72.500 72.452
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 0.09 eV.
================================================================================
--- !BeginCycle
iteration_state: {dtset: 23, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -10.092020205439 -1.009E+01 1.149E-06 1.269E-05
ETOT 2 -10.092020263361 -5.792E-08 1.150E-06 7.673E-08
ETOT 3 -10.092020263734 -3.725E-10 1.150E-06 6.240E-09
ETOT 4 -10.092020263751 -1.762E-11 1.150E-06 1.765E-10
ETOT 5 -10.092020263752 -3.642E-13 1.150E-06 1.500E-12
ETOT 6 -10.092020263752 7.105E-15 1.150E-06 2.426E-14
At SCF step 6, etot is converged :
for the second time, diff in etot= 7.105E-15 < toldfe= 1.000E-12
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
-0.04710 0.04710 0.04710 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.196190254E-02
Ionic phase -7.500000000E-01
Total phase -7.380380975E-01
Remapping in [-1,1] -7.380380975E-01
Polarization -1.512212740E-02 (a.u. of charge)/bohr^2
Polarization -8.652089120E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.04710 -0.04710 0.04710 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.946345352E-02
Ionic phase -7.500000000E-01
Total phase -7.305365465E-01
Remapping in [-1,1] -7.305365465E-01
Polarization -1.496842339E-02 (a.u. of charge)/bohr^2
Polarization -8.564147742E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.04710 0.04710 -0.04710 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.946345352E-02
Ionic phase -7.500000000E-01
Total phase -7.305365465E-01
Remapping in [-1,1] -7.305365465E-01
Polarization -1.496842339E-02 (a.u. of charge)/bohr^2
Polarization -8.564147742E-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: 0.690740056E-03 0.557628485E-03 0.557628485E-03
Ionic: -0.266168099E-01 -0.266168099E-01 -0.266168099E-01
Total: -0.259260698E-01 -0.260591814E-01 -0.260591814E-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: 0.395205276E-01 0.319045808E-01 0.319045808E-01
Ionic: -0.152287443E+01 -0.152287443E+01 -0.152287443E+01
Total: -0.148335390E+01 -0.149096985E+01 -0.149096985E+01
Stress tensor under a constant electric field:
Cartesian components of Maxwell stress tensor (hartree/bohr^3)
Maxstr(1 1)= 2.84965829E-10 Maxstr(3 2)= 0.00000000E+00
Maxstr(2 2)= -2.84965829E-10 Maxstr(3 1)= 0.00000000E+00
Maxstr(3 3)= -2.84965829E-10 Maxstr(2 1)= 0.00000000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.49922259E-04 sigma(3 2)= 3.49443695E-06
sigma(2 2)= 2.49906429E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.49906429E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 23, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3082654, 5.3082654, ]
- [ 5.3082654, 0.0000000, 5.3082654, ]
- [ 5.3082654, 5.3082654, 0.0000000, ]
lattice_lengths: [ 7.50702, 7.50702, 7.50702, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9914923E+02
convergence: {deltae: 7.105E-15, res2: 2.426E-14, residm: 1.150E-06, diffor: null, }
etotal : -1.00920203E+01
entropy : 0.00000000E+00
fermie : 7.13067589E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.49922259E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.49906429E-04, 3.49443695E-06, ]
- [ 0.00000000E+00, 3.49443695E-06, 2.49906429E-04, ]
pressure_GPa: -7.3527E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: # hartree/bohr
- [ 6.76028046E-04, -1.13162460E-20, 1.13162460E-20, ]
- [ -6.76028046E-04, 1.13162460E-20, -1.13162460E-20, ]
force_length_stats: {min: 6.76028046E-04, max: 6.76028046E-04, mean: 6.76028046E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.89341460
2 2.00000 2.50534808
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.819E-08; max= 11.495E-07
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 2.9300E-03; max dE/dt= 3.5885E-03; dE/dt below (all hartree)
1 0.000000000000 -0.003588531411 -0.003588531411
2 0.000000000000 0.003588541198 0.003588541198
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40450654002815 1.40450654002815 1.40450654002815
cartesian forces (hartree/bohr) at end:
1 0.00067602804635 -0.00000000000000 0.00000000000000
2 -0.00067602804635 0.00000000000000 -0.00000000000000
frms,max,avg= 3.9030497E-04 6.7602805E-04 -9.219E-10 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.03476275691933 -0.00000000000000 0.00000000000000
2 -0.03476275691933 0.00000000000000 -0.00000000000000
frms,max,avg= 2.0070287E-02 3.4762757E-02 -4.741E-08 0.000E+00 0.000E+00 e/A
length scales= 10.616530850000 10.616530850000 10.616530850000 bohr
= 5.618026160113 5.618026160113 5.618026160113 angstroms
prteigrs : about to open file tsv4_78o_DS23_EIG
Fermi (or HOMO) energy (hartree) = 0.07131 Average Vxc (hartree)= -0.34434
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 4, wtk= 0.25000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.28593 -0.09853 -0.01558 0.02644
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 : 2.92741012380725E+00
hartree : 7.97510284952919E-01
xc : -4.34131606418841E+00
Ewald energy : -8.47467935444799E+00
psp_core : 7.33476114489264E-01
local_psp : -2.38298336832526E+00
non_local_psp : 6.46236342074866E-01
electric : 2.32565788555278E-03
kohn_sham : -1.00943459216374E+01
total_energy : -1.00920202637518E+01
total_energy_eV : -2.74617837319849E+02
band_energy : -6.71383056413841E-01
...
Constant unreduced E calculation - final values:
(a. u.)
E: 3.000000000E-04 0.000000000E+00 0.000000000E+00
P: -2.592606983E-02 -2.605918140E-02 -2.605918140E-02
ebar: 0.000000000E+00 1.592479627E-03 1.592479627E-03
pbar: -3.476588259E+00 -3.467708967E+00 -3.467708967E+00
e: -6.726926020E-04 6.726926020E-04 6.726926020E-04
p: -7.380380975E-01 -7.305365465E-01 -7.305365465E-01
(S.I.), that is V/m for E, and C/m^2 for P
- E: 1.542661896E+08 0.000000000E+00 0.000000000E+00
P: -1.483353901E+00 -1.490969848E+00 -1.490969848E+00
Please check: COMMENT -
As a rough estimate,
to be below the critical field, the bandgap of your system
should be larger than 0.09 eV.
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.49922259E-04 sigma(3 2)= 3.49443695E-06
sigma(2 2)= 2.49906429E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.49906429E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.3527E+00 GPa]
- sigma(1 1)= 7.35296548E+00 sigma(3 2)= 1.02809867E-01
- sigma(2 2)= 7.35249975E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.35249975E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 31 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 31, }
dimensions: {natom: 2, nkpt: 6, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 74, }
cutoff_energies: {ecut: 3.0, 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 5.3082654 5.3082654 G(1)= -0.0941927 0.0941927 0.0941927
R(2)= 5.3082654 0.0000000 5.3082654 G(2)= 0.0941927 -0.0941927 0.0941927
R(3)= 5.3082654 5.3082654 0.0000000 G(3)= 0.0941927 0.0941927 -0.0941927
Unit cell volume ucvol= 2.9914923E+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= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05016
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tsv4_78o_DS11_WFK
_setup2: Arith. and geom. avg. npw (full set) are 72.500 72.452
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: 31, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -10.092697855578 -1.009E+01 1.129E-05 4.807E-01
ETOT 2 -10.095030965487 -2.333E-03 1.275E-07 1.987E-02
ETOT 3 -10.095132608561 -1.016E-04 8.513E-07 2.605E-04
ETOT 4 -10.095133174592 -5.660E-07 1.300E-07 1.009E-05
ETOT 5 -10.095133213040 -3.845E-08 1.273E-07 1.050E-07
ETOT 6 -10.095133213263 -2.230E-10 1.274E-07 5.745E-09
ETOT 7 -10.095133213273 -9.951E-12 1.274E-07 2.035E-10
ETOT 8 -10.095133213273 -3.553E-13 1.274E-07 1.247E-12
ETOT 9 -10.095133213273 1.421E-14 1.274E-07 1.766E-14
At SCF step 9, etot is converged :
for the second time, diff in etot= 1.421E-14 < toldfe= 1.000E-12
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
-0.04710 0.04710 0.04710 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.650308707E-02
Ionic phase -7.500000000E-01
Total phase -7.334969129E-01
Remapping in [-1,1] -7.334969129E-01
Polarization -1.502908021E-02 (a.u. of charge)/bohr^2
Polarization -8.598852392E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.04710 -0.04710 0.04710 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.400288450E-02
Ionic phase -7.500000000E-01
Total phase -7.359971155E-01
Remapping in [-1,1] -7.359971155E-01
Polarization -1.508030843E-02 (a.u. of charge)/bohr^2
Polarization -8.628162499E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.04710 0.04710 -0.04710 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.400288450E-02
Ionic phase -7.500000000E-01
Total phase -7.359971155E-01
Remapping in [-1,1] -7.359971155E-01
Polarization -1.508030843E-02 (a.u. of charge)/bohr^2
Polarization -8.628162499E-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: 0.496949486E-03 0.541314430E-03 0.541314430E-03
Ionic: -0.266168099E-01 -0.266168099E-01 -0.266168099E-01
Total: -0.261198604E-01 -0.260754955E-01 -0.260754955E-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: 0.284328463E-01 0.309711760E-01 0.309711760E-01
Ionic: -0.152287443E+01 -0.152287443E+01 -0.152287443E+01
Total: -0.149444158E+01 -0.149190325E+01 -0.149190325E+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)= 0.00000000E+00
Maxstr(2 2)= -3.16628699E-11 Maxstr(3 1)= -0.00000000E+00
Maxstr(3 3)= -3.16628699E-11 Maxstr(2 1)= -0.00000000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.50462862E-04 sigma(3 2)= -1.15964641E-06
sigma(2 2)= 2.50461092E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.50461092E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 31, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3082654, 5.3082654, ]
- [ 5.3082654, 0.0000000, 5.3082654, ]
- [ 5.3082654, 5.3082654, 0.0000000, ]
lattice_lengths: [ 7.50702, 7.50702, 7.50702, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9914923E+02
convergence: {deltae: 1.421E-14, res2: 1.766E-14, residm: 1.274E-07, diffor: null, }
etotal : -1.00951332E+01
entropy : 0.00000000E+00
fermie : 7.12856627E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.50462862E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.50461092E-04, -1.15964641E-06, ]
- [ 0.00000000E+00, -1.15964641E-06, 2.50461092E-04, ]
pressure_GPa: -7.3688E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: # hartree/bohr
- [ -2.24674481E-04, -4.77291586E-21, 4.77291586E-21, ]
- [ 2.24674481E-04, 4.77291586E-21, -4.77291586E-21, ]
force_length_stats: {min: 2.24674481E-04, max: 2.24674481E-04, mean: 2.24674481E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.89330703
2 2.00000 2.50524834
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.217E-09; max= 12.740E-08
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 9.7378E-04; max dE/dt= 1.1926E-03; dE/dt below (all hartree)
1 0.000000000000 0.001192630146 0.001192630146
2 0.000000000000 -0.001192633413 -0.001192633413
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40450654002815 1.40450654002815 1.40450654002815
cartesian forces (hartree/bohr) at end:
1 -0.00022467448105 -0.00000000000000 0.00000000000000
2 0.00022467448105 0.00000000000000 -0.00000000000000
frms,max,avg= 1.2971587E-04 2.2467448E-04 3.077E-10 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.01155322536235 -0.00000000000000 0.00000000000000
2 0.01155322536235 0.00000000000000 -0.00000000000000
frms,max,avg= 6.6702578E-03 1.1553225E-02 1.582E-08 0.000E+00 0.000E+00 e/A
length scales= 10.616530850000 10.616530850000 10.616530850000 bohr
= 5.618026160113 5.618026160113 5.618026160113 angstroms
prteigrs : about to open file tsv4_78o_DS31_EIG
Fermi (or HOMO) energy (hartree) = 0.07129 Average Vxc (hartree)= -0.34434
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 4, wtk= 0.25000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.28594 -0.09850 -0.01561 0.02645
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 : 2.92740441564809E+00
hartree : 7.97508823510309E-01
xc : -4.34129245628999E+00
Ewald energy : -8.47467935444799E+00
psp_core : 7.33476114489264E-01
local_psp : -2.38274962572505E+00
non_local_psp : 6.45980362177849E-01
electric : -7.81492635922977E-04
kohn_sham : -1.00943517206375E+01
total_energy : -1.00951332132735E+01
total_energy_eV : -2.74702544984219E+02
band_energy : -6.71401293406047E-01
...
Constant unreduced E calculation - final values:
(a. u.)
E: -1.000000000E-04 0.000000000E+00 0.000000000E+00
P: -2.611986040E-02 -2.607549545E-02 -2.607549545E-02
ebar: 0.000000000E+00 -5.308265425E-04 -5.308265425E-04
pbar: -3.478764737E+00 -3.481724129E+00 -3.481724129E+00
e: 2.242308673E-04 -2.242308673E-04 -2.242308673E-04
p: -7.334969129E-01 -7.359971155E-01 -7.359971155E-01
(S.I.), that is V/m for E, and C/m^2 for P
- E: -5.142206319E+07 0.000000000E+00 0.000000000E+00
P: -1.494441582E+00 -1.491903253E+00 -1.491903253E+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)= 2.50462862E-04 sigma(3 2)= -1.15964641E-06
sigma(2 2)= 2.50461092E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.50461092E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.3688E+00 GPa]
- sigma(1 1)= 7.36887057E+00 sigma(3 2)= -3.41179695E-02
- sigma(2 2)= 7.36881849E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.36881849E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 32 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 32, }
dimensions: {natom: 2, nkpt: 6, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 74, }
cutoff_energies: {ecut: 3.0, 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 5.3082654 5.3082654 G(1)= -0.0941927 0.0941927 0.0941927
R(2)= 5.3082654 0.0000000 5.3082654 G(2)= 0.0941927 -0.0941927 0.0941927
R(3)= 5.3082654 5.3082654 0.0000000 G(3)= 0.0941927 0.0941927 -0.0941927
Unit cell volume ucvol= 2.9914923E+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= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05016
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tsv4_78o_DS31_WFK
_setup2: Arith. and geom. avg. npw (full set) are 72.500 72.452
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: 32, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -10.095915610090 -1.010E+01 5.093E-07 1.266E-05
ETOT 2 -10.095915667913 -5.782E-08 5.094E-07 7.681E-08
ETOT 3 -10.095915668286 -3.729E-10 5.094E-07 6.238E-09
ETOT 4 -10.095915668304 -1.759E-11 5.095E-07 1.771E-10
ETOT 5 -10.095915668304 -3.588E-13 5.094E-07 1.617E-12
ETOT 6 -10.095915668304 2.842E-14 5.094E-07 4.682E-14
At SCF step 6, etot is converged :
for the second time, diff in etot= 2.842E-14 < toldfe= 1.000E-12
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
-0.04710 0.04710 0.04710 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.763875677E-02
Ionic phase -7.500000000E-01
Total phase -7.323612432E-01
Remapping in [-1,1] -7.323612432E-01
Polarization -1.500581075E-02 (a.u. of charge)/bohr^2
Polarization -8.585538831E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.04710 -0.04710 0.04710 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.263835791E-02
Ionic phase -7.500000000E-01
Total phase -7.373616421E-01
Remapping in [-1,1] -7.373616421E-01
Polarization -1.510826708E-02 (a.u. of charge)/bohr^2
Polarization -8.644158971E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.04710 0.04710 -0.04710 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.263835791E-02
Ionic phase -7.500000000E-01
Total phase -7.373616421E-01
Remapping in [-1,1] -7.373616421E-01
Polarization -1.510826708E-02 (a.u. of charge)/bohr^2
Polarization -8.644158971E-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: 0.448523693E-03 0.537253470E-03 0.537253470E-03
Ionic: -0.266168099E-01 -0.266168099E-01 -0.266168099E-01
Total: -0.261682862E-01 -0.260795564E-01 -0.260795564E-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: 0.256621761E-01 0.307388292E-01 0.307388292E-01
Ionic: -0.152287443E+01 -0.152287443E+01 -0.152287443E+01
Total: -0.149721225E+01 -0.149213560E+01 -0.149213560E+01
Stress tensor under a constant electric field:
Cartesian components of Maxwell stress tensor (hartree/bohr^3)
Maxstr(1 1)= 1.26651480E-10 Maxstr(3 2)= 0.00000000E+00
Maxstr(2 2)= -1.26651480E-10 Maxstr(3 1)= -0.00000000E+00
Maxstr(3 3)= -1.26651480E-10 Maxstr(2 1)= -0.00000000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.50592083E-04 sigma(3 2)= -2.31675955E-06
sigma(2 2)= 2.50585050E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.50585050E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 32, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3082654, 5.3082654, ]
- [ 5.3082654, 0.0000000, 5.3082654, ]
- [ 5.3082654, 5.3082654, 0.0000000, ]
lattice_lengths: [ 7.50702, 7.50702, 7.50702, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9914923E+02
convergence: {deltae: 2.842E-14, res2: 4.682E-14, residm: 5.094E-07, diffor: null, }
etotal : -1.00959157E+01
entropy : 0.00000000E+00
fermie : 7.12951531E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.50592083E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.50585050E-04, -2.31675955E-06, ]
- [ 0.00000000E+00, -2.31675955E-06, 2.50585050E-04, ]
pressure_GPa: -7.3725E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: # hartree/bohr
- [ -4.49011520E-04, 1.86342454E-21, -1.86342454E-21, ]
- [ 4.49011520E-04, -1.86342454E-21, 1.86342454E-21, ]
force_length_stats: {min: 4.49011520E-04, max: 4.49011520E-04, mean: 4.49011520E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.89328352
2 2.00000 2.50521906
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.685E-08; max= 50.944E-08
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 1.9461E-03; max dE/dt= 2.3835E-03; dE/dt below (all hartree)
1 0.000000000000 0.002383468688 0.002383468688
2 0.000000000000 -0.002383475969 -0.002383475969
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40450654002815 1.40450654002815 1.40450654002815
cartesian forces (hartree/bohr) at end:
1 -0.00044901152029 0.00000000000000 -0.00000000000000
2 0.00044901152029 -0.00000000000000 0.00000000000000
frms,max,avg= 2.5923692E-04 4.4901152E-04 6.858E-10 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.02308909877015 0.00000000000000 -0.00000000000000
2 0.02308909877015 -0.00000000000000 0.00000000000000
frms,max,avg= 1.3330497E-02 2.3089099E-02 3.526E-08 0.000E+00 0.000E+00 e/A
length scales= 10.616530850000 10.616530850000 10.616530850000 bohr
= 5.618026160113 5.618026160113 5.618026160113 angstroms
prteigrs : about to open file tsv4_78o_DS32_EIG
Fermi (or HOMO) energy (hartree) = 0.07130 Average Vxc (hartree)= -0.34434
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 4, wtk= 0.25000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.28594 -0.09849 -0.01562 0.02645
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 : 2.92739904277530E+00
hartree : 7.97503083015225E-01
xc : -4.34128486870915E+00
Ewald energy : -8.47467935444799E+00
psp_core : 7.33476114489264E-01
local_psp : -2.38268556617797E+00
non_local_psp : 6.45922001386075E-01
electric : -1.56612063495677E-03
kohn_sham : -1.00943495476692E+01
total_energy : -1.00959156683042E+01
total_energy_eV : -2.74723836668414E+02
band_energy : -6.71407036672002E-01
...
Constant unreduced E calculation - final values:
(a. u.)
E: -2.000000000E-04 0.000000000E+00 0.000000000E+00
P: -2.616828619E-02 -2.607955641E-02 -2.607955641E-02
ebar: 0.000000000E+00 -1.061653085E-03 -1.061653085E-03
pbar: -3.479306515E+00 -3.485225291E+00 -3.485225291E+00
e: 4.484617347E-04 -4.484617347E-04 -4.484617347E-04
p: -7.323612432E-01 -7.373616421E-01 -7.373616421E-01
(S.I.), that is V/m for E, and C/m^2 for P
- E: -1.028441264E+08 0.000000000E+00 0.000000000E+00
P: -1.497212253E+00 -1.492135600E+00 -1.492135600E+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)= 2.50592083E-04 sigma(3 2)= -2.31675955E-06
sigma(2 2)= 2.50585050E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.50585050E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.3725E+00 GPa]
- sigma(1 1)= 7.37267238E+00 sigma(3 2)= -6.81614078E-02
- sigma(2 2)= 7.37246547E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.37246547E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 33 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 33, }
dimensions: {natom: 2, nkpt: 6, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 74, }
cutoff_energies: {ecut: 3.0, 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 5.3082654 5.3082654 G(1)= -0.0941927 0.0941927 0.0941927
R(2)= 5.3082654 0.0000000 5.3082654 G(2)= 0.0941927 -0.0941927 0.0941927
R(3)= 5.3082654 5.3082654 0.0000000 G(3)= 0.0941927 0.0941927 -0.0941927
Unit cell volume ucvol= 2.9914923E+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= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05016
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tsv4_78o_DS32_WFK
_setup2: Arith. and geom. avg. npw (full set) are 72.500 72.452
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 0.09 eV.
================================================================================
--- !BeginCycle
iteration_state: {dtset: 33, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -10.096699751780 -1.010E+01 1.146E-06 1.266E-05
ETOT 2 -10.096699809592 -5.781E-08 1.146E-06 7.689E-08
ETOT 3 -10.096699809965 -3.734E-10 1.146E-06 6.238E-09
ETOT 4 -10.096699809983 -1.760E-11 1.146E-06 1.775E-10
ETOT 5 -10.096699809983 -3.375E-13 1.146E-06 1.691E-12
ETOT 6 -10.096699809983 -3.197E-14 1.146E-06 6.921E-14
At SCF step 6, etot is converged :
for the second time, diff in etot= 3.197E-14 < toldfe= 1.000E-12
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
-0.04710 0.04710 0.04710 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.877463478E-02
Ionic phase -7.500000000E-01
Total phase -7.312253652E-01
Remapping in [-1,1] -7.312253652E-01
Polarization -1.498253703E-02 (a.u. of charge)/bohr^2
Polarization -8.572222828E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.04710 -0.04710 0.04710 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.127393985E-02
Ionic phase -7.500000000E-01
Total phase -7.387260601E-01
Remapping in [-1,1] -7.387260601E-01
Polarization -1.513622350E-02 (a.u. of charge)/bohr^2
Polarization -8.660154171E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.04710 0.04710 -0.04710 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.127393985E-02
Ionic phase -7.500000000E-01
Total phase -7.387260601E-01
Remapping in [-1,1] -7.387260601E-01
Polarization -1.513622350E-02 (a.u. of charge)/bohr^2
Polarization -8.660154171E-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: 0.400101752E-03 0.533198132E-03 0.533198132E-03
Ionic: -0.266168099E-01 -0.266168099E-01 -0.266168099E-01
Total: -0.262167081E-01 -0.260836118E-01 -0.260836118E-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: 0.228917263E-01 0.305068040E-01 0.305068040E-01
Ionic: -0.152287443E+01 -0.152287443E+01 -0.152287443E+01
Total: -0.149998270E+01 -0.149236762E+01 -0.149236762E+01
Stress tensor under a constant electric field:
Cartesian components of Maxwell stress tensor (hartree/bohr^3)
Maxstr(1 1)= 2.84965829E-10 Maxstr(3 2)= 0.00000000E+00
Maxstr(2 2)= -2.84965829E-10 Maxstr(3 1)= -0.00000000E+00
Maxstr(3 3)= -2.84965829E-10 Maxstr(2 1)= -0.00000000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.50718969E-04 sigma(3 2)= -3.47128472E-06
sigma(2 2)= 2.50703134E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.50703134E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 33, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3082654, 5.3082654, ]
- [ 5.3082654, 0.0000000, 5.3082654, ]
- [ 5.3082654, 5.3082654, 0.0000000, ]
lattice_lengths: [ 7.50702, 7.50702, 7.50702, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9914923E+02
convergence: {deltae: -3.197E-14, res2: 6.921E-14, residm: 1.146E-06, diffor: null, }
etotal : -1.00966998E+01
entropy : 0.00000000E+00
fermie : 7.13045844E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.50718969E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.50703134E-04, -3.47128472E-06, ]
- [ 0.00000000E+00, -3.47128472E-06, 2.50703134E-04, ]
pressure_GPa: -7.3761E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: # hartree/bohr
- [ -6.73016058E-04, 1.58339196E-20, -1.58339196E-20, ]
- [ 6.73016058E-04, -1.58339196E-20, 1.58339196E-20, ]
force_length_stats: {min: 6.73016058E-04, max: 6.73016058E-04, mean: 6.73016058E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.89326138
2 2.00000 2.50518802
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.789E-08; max= 11.460E-07
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 2.9170E-03; max dE/dt= 3.5725E-03; dE/dt below (all hartree)
1 0.000000000000 0.003572545539 0.003572545539
2 0.000000000000 -0.003572550200 -0.003572550200
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40450654002815 1.40450654002815 1.40450654002815
cartesian forces (hartree/bohr) at end:
1 -0.00067301605766 0.00000000000000 -0.00000000000000
2 0.00067301605766 -0.00000000000000 0.00000000000000
frms,max,avg= 3.8856600E-04 6.7301606E-04 4.391E-10 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.03460787424658 0.00000000000000 -0.00000000000000
2 0.03460787424658 -0.00000000000000 0.00000000000000
frms,max,avg= 1.9980866E-02 3.4607874E-02 2.258E-08 0.000E+00 0.000E+00 e/A
length scales= 10.616530850000 10.616530850000 10.616530850000 bohr
= 5.618026160113 5.618026160113 5.618026160113 angstroms
prteigrs : about to open file tsv4_78o_DS33_EIG
Fermi (or HOMO) energy (hartree) = 0.07130 Average Vxc (hartree)= -0.34434
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 4, wtk= 0.25000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.28594 -0.09849 -0.01562 0.02645
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 : 2.92739208557416E+00
hartree : 7.97495186341822E-01
xc : -4.34127660471360E+00
Ewald energy : -8.47467935444799E+00
psp_core : 7.33476114489264E-01
local_psp : -2.38261925468598E+00
non_local_psp : 6.45865901110854E-01
electric : -2.35388365144189E-03
kohn_sham : -1.00943459263315E+01
total_energy : -1.00966998099829E+01
total_energy_eV : -2.74745174248635E+02
band_energy : -6.71413227446589E-01
...
Constant unreduced E calculation - final values:
(a. u.)
E: -3.000000000E-04 0.000000000E+00 0.000000000E+00
P: -2.621670813E-02 -2.608361175E-02 -2.608361175E-02
ebar: 0.000000000E+00 -1.592479627E-03 -1.592479627E-03
pbar: -3.479847543E+00 -3.488725821E+00 -3.488725821E+00
e: 6.726926020E-04 -6.726926020E-04 -6.726926020E-04
p: -7.312253652E-01 -7.387260601E-01 -7.387260601E-01
(S.I.), that is V/m for E, and C/m^2 for P
- E: -1.542661896E+08 0.000000000E+00 0.000000000E+00
P: -1.499982703E+00 -1.492367625E+00 -1.492367625E+00
Please check: COMMENT -
As a rough estimate,
to be below the critical field, the bandgap of your system
should be larger than 0.09 eV.
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.50718969E-04 sigma(3 2)= -3.47128472E-06
sigma(2 2)= 2.50703134E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.50703134E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.3761E+00 GPa]
- sigma(1 1)= 7.37640550E+00 sigma(3 2)= -1.02128705E-01
- sigma(2 2)= 7.37593961E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.37593961E+00 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0616530850E+01 1.0616530850E+01 1.0616530850E+01 Bohr
amu 2.69815390E+01 7.49215900E+01
berryopt11 -1
berryopt21 4
berryopt22 4
berryopt23 4
berryopt31 4
berryopt32 4
berryopt33 4
ecut 3.00000000E+00 Hartree
efield11 0.00000000E+00 0.00000000E+00 0.00000000E+00
efield21 1.00000000E-04 0.00000000E+00 0.00000000E+00
efield22 2.00000000E-04 0.00000000E+00 0.00000000E+00
efield23 3.00000000E-04 0.00000000E+00 0.00000000E+00
efield31 -1.00000000E-04 0.00000000E+00 0.00000000E+00
efield32 -2.00000000E-04 0.00000000E+00 0.00000000E+00
efield33 -3.00000000E-04 0.00000000E+00 0.00000000E+00
etotal11 -1.0094352445E+01
etotal21 -1.0093573364E+01
etotal22 -1.0092795970E+01
etotal23 -1.0092020264E+01
etotal31 -1.0095133213E+01
etotal32 -1.0095915668E+01
etotal33 -1.0096699810E+01
fcart11 -6.8112880438E-32 -6.8112880438E-32 6.8112880438E-32
6.8112880438E-32 6.8112880438E-32 -6.8112880438E-32
fcart21 2.2500813662E-04 -7.9790616467E-21 7.9790616467E-21
-2.2500813662E-04 7.9790616467E-21 -7.9790616467E-21
fcart22 4.5034969835E-04 -1.2445347424E-21 1.2445347424E-21
-4.5034969835E-04 1.2445347424E-21 -1.2445347424E-21
fcart23 6.7602804635E-04 -1.1316245975E-20 1.1316245975E-20
-6.7602804635E-04 1.1316245975E-20 -1.1316245975E-20
fcart31 -2.2467448105E-04 -4.7729158589E-21 4.7729158589E-21
2.2467448105E-04 4.7729158589E-21 -4.7729158589E-21
fcart32 -4.4901152029E-04 1.8634245385E-21 -1.8634245385E-21
4.4901152029E-04 -1.8634245385E-21 1.8634245385E-21
fcart33 -6.7301605766E-04 1.5833919553E-20 -1.5833919553E-20
6.7301605766E-04 -1.5833919553E-20 1.5833919553E-20
- fftalg 512
getwfk11 0
getwfk21 11
getwfk22 21
getwfk23 22
getwfk31 11
getwfk32 31
getwfk33 32
jdtset 11 21 22 23 31 32 33
kpt11 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt21 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 2.50000000E-01
kpt22 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 2.50000000E-01
kpt23 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 2.50000000E-01
kpt31 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 2.50000000E-01
kpt32 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 2.50000000E-01
kpt33 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 2.50000000E-01
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 2.12330617E+01
P mkmem11 2
P mkmem21 6
P mkmem22 6
P mkmem23 6
P mkmem31 6
P mkmem32 6
P mkmem33 6
natom 2
nband11 5
nband21 4
nband22 4
nband23 4
nband31 4
nband32 4
nband33 4
ndtset 7
ngfft 12 12 12
nkpt11 2
nkpt21 6
nkpt22 6
nkpt23 6
nkpt31 6
nkpt32 6
nkpt33 6
nstep 100
nsym11 24
nsym21 4
nsym22 4
nsym23 4
nsym31 4
nsym32 4
nsym33 4
ntypat 2
occ11 2.000000 2.000000 2.000000 2.000000 0.000000
occ21 2.000000 2.000000 2.000000 2.000000
occ22 2.000000 2.000000 2.000000 2.000000
occ23 2.000000 2.000000 2.000000 2.000000
occ31 2.000000 2.000000 2.000000 2.000000
occ32 2.000000 2.000000 2.000000 2.000000
occ33 2.000000 2.000000 2.000000 2.000000
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup11 216
spgroup21 44
spgroup22 44
spgroup23 44
spgroup31 44
spgroup32 44
spgroup33 44
strten11 2.5033124785E-04 2.5033124785E-04 2.5033124785E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten21 2.5019730324E-04 2.5019553934E-04 2.5019553934E-04
1.1622050452E-06 0.0000000000E+00 0.0000000000E+00
strten22 2.5006096787E-04 2.5005393119E-04 2.5005393119E-04
2.3270317989E-06 0.0000000000E+00 0.0000000000E+00
strten23 2.4992225909E-04 2.4990642910E-04 2.4990642910E-04
3.4944369542E-06 0.0000000000E+00 0.0000000000E+00
strten31 2.5046286194E-04 2.5046109198E-04 2.5046109198E-04
-1.1596464073E-06 0.0000000000E+00 0.0000000000E+00
strten32 2.5059208287E-04 2.5058505014E-04 2.5058505014E-04
-2.3167595519E-06 0.0000000000E+00 0.0000000000E+00
strten33 2.5071896911E-04 2.5070313400E-04 2.5070313400E-04
-3.4712847240E-06 0.0000000000E+00 0.0000000000E+00
symafm11 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1
symafm21 1 1 1 1
symafm22 1 1 1 1
symafm23 1 1 1 1
symafm31 1 1 1 1
symafm32 1 1 1 1
symafm33 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
symrel21 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
symrel22 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
symrel23 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
symrel31 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
symrel32 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
symrel33 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 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
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
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
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
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
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
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
toldfe 1.00000000E-12 Hartree
typat 1 2
wtk11 0.75000 0.25000
wtk21 0.25000 0.25000 0.12500 0.12500 0.12500 0.12500
wtk22 0.25000 0.25000 0.12500 0.12500 0.12500 0.12500
wtk23 0.25000 0.25000 0.12500 0.12500 0.12500 0.12500
wtk31 0.25000 0.25000 0.12500 0.12500 0.12500 0.12500
wtk32 0.25000 0.25000 0.12500 0.12500 0.12500 0.12500
wtk33 0.25000 0.25000 0.12500 0.12500 0.12500 0.12500
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4045065400E+00 1.4045065400E+00 1.4045065400E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6541327125E+00 2.6541327125E+00 2.6541327125E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 13.00000 33.00000
================================================================================
- Total cpu time (s,m,h): 2.0 0.03 0.001
- Total wall clock time (s,m,h): 2.1 0.03 0.001
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0
-
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 2.0, wall_time = 2.1
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- pspini 0.285 14.0 0.285 13.8 7 -1.00 1.00 1.00
- get_dtsets_pspheads 0.279 13.7 0.279 13.5 1 -1.00 1.00 1.00
- fourwf%(pot) 0.186 9.2 0.219 10.6 6630 -1.00 0.85 0.85
- timing timab 0.115 5.7 0.115 5.6 10 -1.00 1.00 1.00
- abinit(outvars) 0.067 3.3 0.068 3.3 1 -1.00 0.99 0.99
- ewald 0.064 3.2 0.063 3.0 7 -1.00 1.02 1.02
- abinit(after driver) 0.063 3.1 0.063 3.0 1 -1.00 1.00 1.00
- stress 0.052 2.6 0.054 2.6 7 -1.00 0.97 0.97
- ewald2 (+vdw_dftd) 0.050 2.4 0.050 2.4 7 -1.00 0.99 0.99
- nonlop(apply) 0.048 2.3 0.042 2.0 6630 -1.00 1.13 1.13
- getghc(/=fourXX,nonlop,fock_XX) 0.041 2.0 0.041 2.0 -1 -1.00 0.99 0.99
- projbd 0.027 1.3 0.027 1.3 10428 -1.00 1.00 1.00
- abinit(chkinp,chkvars) 0.027 1.3 0.027 1.3 1 -1.00 0.98 0.98
- vtowfk(ssdiag) 0.024 1.2 0.018 0.9 -1 -1.00 1.31 1.31
- fourwf%(den) 0.020 1.0 0.024 1.2 1232 -1.00 0.84 0.84
- initberry 0.018 0.9 0.019 0.9 7 -1.00 0.92 0.92
- others (144) 0.055 2.7 0.065 3.1 -1 -1.00 0.85 0.85
-<END_TIMER>
-
- subtotal 1.420 69.9 1.459 70.6 0.97 0.97
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 2.0, wall_time = 2.1
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- pspini 0.285 14.0 0.285 13.8 7 -1.00 1.00 1.00
- get_dtsets_pspheads 0.279 13.7 0.279 13.5 1 -1.00 1.00 1.00
- fourwf%(pot) 0.186 9.2 0.219 10.6 6630 -1.00 0.85 0.85
- timing timab 0.115 5.7 0.115 5.6 10 -1.00 1.00 1.00
- abinit(outvars) 0.067 3.3 0.068 3.3 1 -1.00 0.99 0.99
- ewald 0.064 3.2 0.063 3.0 7 -1.00 1.02 1.02
- abinit(after driver) 0.063 3.1 0.063 3.0 1 -1.00 1.00 1.00
- stress 0.052 2.6 0.054 2.6 7 -1.00 0.97 0.97
- ewald2 (+vdw_dftd) 0.050 2.4 0.050 2.4 7 -1.00 0.99 0.99
- nonlop(apply) 0.048 2.3 0.042 2.0 6630 -1.00 1.13 1.13
- getghc(/=fourXX,nonlop,fock_XX) 0.041 2.0 0.041 2.0 -1 -1.00 0.99 0.99
- projbd 0.027 1.3 0.027 1.3 10428 -1.00 1.00 1.00
- abinit(chkinp,chkvars) 0.027 1.3 0.027 1.3 1 -1.00 0.98 0.98
- vtowfk(ssdiag) 0.024 1.2 0.018 0.9 -1 -1.00 1.31 1.31
- fourwf%(den) 0.020 1.0 0.024 1.2 1232 -1.00 0.84 0.84
- initberry 0.018 0.9 0.019 0.9 7 -1.00 0.92 0.92
- others (144) 0.055 2.7 0.065 3.1 -1 -1.00 0.85 0.85
-<END_TIMER>
- subtotal 1.420 69.9 1.459 70.6 0.97 0.97
================================================================================
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= 2.0 wall= 2.1
================================================================================
Calculation completed.
.Delivered 51 WARNINGs and 40 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2.0 wall= 2.1
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