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abinit/tests/tutorespfn/Refs/tpolarization_6.abo

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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h04 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorespfn_tpolarization_6/tpolarization_6.abi
- output file -> tpolarization_6.abo
- root for input files -> tpolarization_6i
- root for output files -> tpolarization_6o
DATASET 11 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 11.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 28
mpw = 174 nfft = 4096 nkpt = 28
================================================================================
P This job should need less than 2.843 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.299 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 21 : space group R3 m (#160); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 21.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 6 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 91
mpw = 174 nfft = 4096 nkpt = 91
================================================================================
P This job should need less than 3.675 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.968 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 31 : space group R3 m (#160); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 31.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 6 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 91
mpw = 174 nfft = 4096 nkpt = 91
================================================================================
P This job should need less than 3.675 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.968 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 7.2728565836E+00 7.2728565836E+00 7.2728565836E+00 Bohr
amu 3.09737620E+01 2.69815390E+01
berryopt11 -1
berryopt21 4
berryopt31 4
dilatmx 1.05000000E+00
ecut 5.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
efield11 0.00000000E+00 0.00000000E+00 0.00000000E+00
efield21 1.00000000E-04 1.00000000E-04 1.00000000E-04
efield31 -1.00000000E-04 -1.00000000E-04 -1.00000000E-04
- fftalg 512
getwfk11 0
getwfk21 11
getwfk31 11
ixc -1012
jdtset 11 21 31
kpt11 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 0.00000000E+00
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 4.16666667E-01 0.00000000E+00
-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 1.66666667E-01
-8.33333333E-02 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-4.16666667E-01 0.00000000E+00 0.00000000E+00
kpt21 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
-8.33333333E-02 -8.33333333E-02 2.50000000E-01
-8.33333333E-02 5.00000000E-01 0.00000000E+00
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-1.66666667E-01 -2.50000000E-01 3.33333333E-01
-8.33333333E-02 -2.50000000E-01 4.16666667E-01
-1.66666667E-01 -1.66666667E-01 4.16666667E-01
-8.33333333E-02 -1.66666667E-01 5.00000000E-01
-8.33333333E-02 -8.33333333E-02 -4.16666667E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 4.16666667E-01 0.00000000E+00
-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 1.66666667E-01
-4.16666667E-01 -4.16666667E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 1.66666667E-01
-2.50000000E-01 -4.16666667E-01 2.50000000E-01
-1.66666667E-01 -4.16666667E-01 3.33333333E-01
-8.33333333E-02 -4.16666667E-01 4.16666667E-01
kpt31 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
-8.33333333E-02 -8.33333333E-02 2.50000000E-01
-8.33333333E-02 5.00000000E-01 0.00000000E+00
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-1.66666667E-01 -2.50000000E-01 3.33333333E-01
-8.33333333E-02 -2.50000000E-01 4.16666667E-01
-1.66666667E-01 -1.66666667E-01 4.16666667E-01
-8.33333333E-02 -1.66666667E-01 5.00000000E-01
-8.33333333E-02 -8.33333333E-02 -4.16666667E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 4.16666667E-01 0.00000000E+00
-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 1.66666667E-01
-4.16666667E-01 -4.16666667E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 1.66666667E-01
-2.50000000E-01 -4.16666667E-01 2.50000000E-01
-1.66666667E-01 -4.16666667E-01 3.33333333E-01
-8.33333333E-02 -4.16666667E-01 4.16666667E-01
outvar_i_n : Printing only first 50 k-points.
kptrlatt 6 -6 6 -6 6 6 -6 -6 6
kptrlen 6.17122345E+01
P mkmem11 28
P mkmem21 91
P mkmem31 91
natom 2
nband11 4
nband21 4
nband31 4
ndtset 3
ngfft 16 16 16
nkpt11 28
nkpt21 91
nkpt31 91
nstep 7
nsym11 24
nsym21 6
nsym31 6
ntypat 2
occ11 2.000000 2.000000 2.000000 2.000000
occ21 2.000000 2.000000 2.000000 2.000000
occ31 2.000000 2.000000 2.000000 2.000000
prtden 0
prteig 0
rprim 0.0000000000E+00 7.0710678119E-01 7.0710678119E-01
7.0710678119E-01 0.0000000000E+00 7.0710678119E-01
7.0710678119E-01 7.0710678119E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup11 216
spgroup21 160
spgroup31 160
symafm11 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1
symafm21 1 1 1 1 1 1
symafm31 1 1 1 1 1 1
symrel11 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
symrel21 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
symrel31 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
tnons11 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons21 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons31 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
toldfe 1.00000000E-15 Hartree
typat 1 2
wtk11 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
0.02778 0.05556 0.02778 0.05556 0.05556 0.05556
0.02778 0.02778 0.02778 0.02778 0.02778 0.05556
0.05556 0.00926 0.00926 0.00926
wtk21 0.01389 0.00694 0.01389 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.00694 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.00694 0.01389 0.01389
0.01389 0.01389
wtk31 0.01389 0.00694 0.01389 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.00694 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.00694 0.01389 0.01389
0.01389 0.01389
outvars : Printing only first 50 k-points.
xangst 1.3606961663E+00 1.3606961663E+00 1.3606961663E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart 2.5713431044E+00 2.5713431044E+00 2.5713431044E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xred 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
znucl 15.00000 13.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 11.
chkinp: Checking input parameters for consistency, jdtset= 21.
chkinp: Checking input parameters for consistency, jdtset= 31.
================================================================================
== DATASET 11 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 11, }
dimensions: {natom: 2, nkpt: 28, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 174, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1426862 5.1426862 G(1)= -0.0972255 0.0972255 0.0972255
R(2)= 5.1426862 0.0000000 5.1426862 G(2)= 0.0972255 -0.0972255 0.0972255
R(3)= 5.1426862 5.1426862 0.0000000 G(3)= 0.0972255 0.0972255 -0.0972255
Unit cell volume ucvol= 2.7201952E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.513 => boxcut(ratio)= 2.08150
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/P.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/P.psp8
- P ONCVPSP-3.3.0 r_core= 1.46089 1.55067 1.70594
- 15.00000 5.00000 171102 znucl, zion, pspdat
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 7.03163490
--- l ekb(1:nproj) -->
0 6.795192 1.078292
1 3.452929 0.907117
2 -3.024864 -0.802189
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Al.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Al.psp8
- Al ONCVPSP-3.3.0 r_core= 1.76802 1.76802 1.70587
- 13.00000 3.00000 171102 znucl, zion, pspdat
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 0.57439192
--- l ekb(1:nproj) -->
0 5.725870 0.726131
1 6.190420 0.914022
2 -4.229503 -0.925599
pspatm: atomic psp has been read and splines computed
6.08482146E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 167.843 167.817
initberry: for direction 1, nkstr = 6, nstr = 144
initberry: for direction 2, nkstr = 6, nstr = 144
initberry: for direction 3, nkstr = 6, nstr = 144
================================================================================
--- !BeginCycle
iteration_state: {dtset: 11, }
solver: {iscf: 7, nstep: 7, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -9.2741672565630 -9.274E+00 1.231E-02 3.673E+00
ETOT 2 -9.2840973975341 -9.930E-03 1.956E-05 1.584E-01
ETOT 3 -9.2844340680046 -3.367E-04 2.699E-06 4.366E-03
ETOT 4 -9.2844384858110 -4.418E-06 1.995E-08 1.255E-04
ETOT 5 -9.2844385675779 -8.177E-08 3.534E-10 1.028E-06
ETOT 6 -9.2844385681275 -5.496E-10 2.392E-12 3.274E-08
ETOT 7 -9.2844385681497 -2.219E-11 1.120E-13 4.768E-10
Computing the polarization (Berry phase) for reciprocal vector:
0.16667 0.00000 0.00000 (in reduced coordinates)
-0.01620 0.01620 0.01620 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 2.206969958E-03
Ionic phase -7.500000000E-01
Total phase -7.477930300E-01
Remapping in [-1,1] -7.477930300E-01
Polarization -1.632453179E-02 (a.u. of charge)/bohr^2
Polarization -9.340041926E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.16667 0.00000 (in reduced coordinates)
0.01620 -0.01620 0.01620 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 2.206969958E-03
Ionic phase -7.500000000E-01
Total phase -7.477930300E-01
Remapping in [-1,1] -7.477930300E-01
Polarization -1.632453179E-02 (a.u. of charge)/bohr^2
Polarization -9.340041926E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.16667 (in reduced coordinates)
0.01620 0.01620 -0.01620 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 2.206969958E-03
Ionic phase -7.500000000E-01
Total phase -7.477930300E-01
Remapping in [-1,1] -7.477930300E-01
Polarization -1.632453179E-02 (a.u. of charge)/bohr^2
Polarization -9.340041926E-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: 0.834480841E-04 0.834480841E-04 0.834480841E-04
Ionic: -0.283583666E-01 -0.283583666E-01 -0.283583666E-01
Total: -0.282749185E-01 -0.282749185E-01 -0.282749185E-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: 0.477446223E-02 0.477446223E-02 0.477446223E-02
Ionic: -0.162251718E+01 -0.162251718E+01 -0.162251718E+01
Total: -0.161774272E+01 -0.161774272E+01 -0.161774272E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.53799689E-11 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.53799692E-11 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.53799688E-11 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 7 was not enough SCF cycles to converge;
maximum energy difference= 2.219E-11 exceeds toldfe= 1.000E-15
--- !ResultsGS
iteration_state: {dtset: 11, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1426862, 5.1426862, ]
- [ 5.1426862, 0.0000000, 5.1426862, ]
- [ 5.1426862, 5.1426862, 0.0000000, ]
lattice_lengths: [ 7.27286, 7.27286, 7.27286, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7201952E+02
convergence: {deltae: -2.219E-11, res2: 4.768E-10, residm: 1.120E-13, diffor: null, }
etotal : -9.28443857E+00
entropy : 0.00000000E+00
fermie : 1.47753267E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 8.53799689E-11, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 8.53799692E-11, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.53799688E-11, ]
pressure_GPa: -2.5120E-06
xred :
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, P]
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -3.06789438E-31, -1.02263146E-31, 5.11315730E-31, ]
- [ 3.06789438E-31, 1.02263146E-31, -5.11315730E-31, ]
force_length_stats: {min: 6.04996930E-31, max: 6.04996930E-31, mean: 6.04996930E-31, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.91222208
2 2.00000 0.97937841
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 43.282E-15; max= 11.199E-14
reduced coordinates (array xred) for 2 atoms
0.250000000000 0.250000000000 0.250000000000
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 3.0965E-30; max dE/dt= 4.2073E-30; dE/dt below (all hartree)
1 -0.000000000000 -0.000000000000 0.000000000000
2 0.000000000000 -0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 1.36069616633626 1.36069616633626 1.36069616633626
2 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 -0.00000000000000
frms,max,avg= 3.4929514E-31 5.1131573E-31 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 -0.00000000000000
frms,max,avg= 1.7961477E-29 2.6292910E-29 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.272856583600 7.272856583600 7.272856583600 bohr
= 3.848629945385 3.848629945385 3.848629945385 angstroms
Fermi (or HOMO) energy (hartree) = 0.14775 Average Vxc (hartree)= -0.34161
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 4, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.24355 0.09966 0.13340 0.13823
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 11, }
comment : Components of total free energy in Hartree
kinetic : 3.34100539226811E+00
hartree : 8.79639790731087E-01
xc : -3.16747641452309E+00
Ewald energy : -8.74753884992007E+00
psp_core : 2.23690616503296E-01
local_psp : -3.33508420175458E+00
non_local_psp : 1.52132509854555E+00
total_energy : -9.28443856814969E+00
total_energy_eV : -2.52642421802510E+02
band_energy : -4.47126434498473E-02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.53799689E-11 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.53799692E-11 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.53799688E-11 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.5120E-06 GPa]
- sigma(1 1)= 2.51196499E-06 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.51196499E-06 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.51196499E-06 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: 91, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 174, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 11.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1426862 5.1426862 G(1)= -0.0972255 0.0972255 0.0972255
R(2)= 5.1426862 0.0000000 5.1426862 G(2)= 0.0972255 -0.0972255 0.0972255
R(3)= 5.1426862 5.1426862 0.0000000 G(3)= 0.0972255 0.0972255 -0.0972255
Unit cell volume ucvol= 2.7201952E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.513 => boxcut(ratio)= 2.08150
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tpolarization_6o_DS11_WFK
_setup2: Arith. and geom. avg. npw (full set) are 167.843 167.817
initberry: for direction 1, nkstr = 6, nstr = 144
initberry: for direction 2, nkstr = 6, nstr = 144
initberry: for direction 3, nkstr = 6, nstr = 144
initberry: COMMENT -
As a rough estimate,
to be below the critical field, the bandgap of your system
should be larger than 0.17 eV.
================================================================================
--- !BeginCycle
iteration_state: {dtset: 21, }
solver: {iscf: 7, nstep: 7, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -9.2820186142052 -9.282E+00 4.084E-04 5.016E-02
ETOT 2 -9.2821283644516 -1.098E-04 3.387E-07 2.300E-03
ETOT 3 -9.2821332238215 -4.859E-06 3.489E-07 4.188E-05
ETOT 4 -9.2821332837857 -5.996E-08 3.387E-07 1.254E-06
ETOT 5 -9.2821332850062 -1.221E-09 3.363E-07 3.619E-08
ETOT 6 -9.2821332850390 -3.276E-11 3.359E-07 1.294E-09
ETOT 7 -9.2821332850400 -1.009E-12 3.359E-07 2.848E-11
Computing the polarization (Berry phase) for reciprocal vector:
0.16667 0.00000 0.00000 (in reduced coordinates)
-0.01620 0.01620 0.01620 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 3.368143106E-03
Ionic phase -7.500000000E-01
Total phase -7.466318569E-01
Remapping in [-1,1] -7.466318569E-01
Polarization -1.629918305E-02 (a.u. of charge)/bohr^2
Polarization -9.325538707E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.16667 0.00000 (in reduced coordinates)
0.01620 -0.01620 0.01620 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 3.368143121E-03
Ionic phase -7.500000000E-01
Total phase -7.466318569E-01
Remapping in [-1,1] -7.466318569E-01
Polarization -1.629918305E-02 (a.u. of charge)/bohr^2
Polarization -9.325538707E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.16667 (in reduced coordinates)
0.01620 0.01620 -0.01620 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 3.368143170E-03
Ionic phase -7.500000000E-01
Total phase -7.466318568E-01
Remapping in [-1,1] -7.466318568E-01
Polarization -1.629918305E-02 (a.u. of charge)/bohr^2
Polarization -9.325538706E-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: 0.127353384E-03 0.127353384E-03 0.127353383E-03
Ionic: -0.283583666E-01 -0.283583666E-01 -0.283583666E-01
Total: -0.282310132E-01 -0.282310132E-01 -0.282310132E-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: 0.728649348E-02 0.728649347E-02 0.728649341E-02
Ionic: -0.162251718E+01 -0.162251718E+01 -0.162251718E+01
Total: -0.161523068E+01 -0.161523068E+01 -0.161523068E+01
Stress tensor under a constant electric field:
Cartesian components of Maxwell stress tensor (hartree/bohr^3)
Maxstr(1 1)= -3.16628699E-11 Maxstr(3 2)= 6.33257398E-11
Maxstr(2 2)= -3.16628699E-11 Maxstr(3 1)= 6.33257398E-11
Maxstr(3 3)= -3.16628699E-11 Maxstr(2 1)= 6.33257398E-11
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.60687961E-08 sigma(3 2)= 1.12502327E-06
sigma(2 2)= -5.60687961E-08 sigma(3 1)= 1.12502327E-06
sigma(3 3)= -5.60687961E-08 sigma(2 1)= 1.12502327E-06
scprqt: WARNING -
nstep= 7 was not enough SCF cycles to converge;
maximum energy difference= 1.009E-12 exceeds toldfe= 1.000E-15
--- !ResultsGS
iteration_state: {dtset: 21, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1426862, 5.1426862, ]
- [ 5.1426862, 0.0000000, 5.1426862, ]
- [ 5.1426862, 5.1426862, 0.0000000, ]
lattice_lengths: [ 7.27286, 7.27286, 7.27286, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7201952E+02
convergence: {deltae: -1.009E-12, res2: 2.848E-11, residm: 3.359E-07, diffor: null, }
etotal : -9.28213329E+00
entropy : 0.00000000E+00
fermie : 1.47766155E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.60687961E-08, 1.12502327E-06, 1.12502327E-06, ]
- [ 1.12502327E-06, -5.60687961E-08, 1.12502327E-06, ]
- [ 1.12502327E-06, 1.12502327E-06, -5.60687961E-08, ]
pressure_GPa: 1.6496E-03
xred :
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, P]
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -2.25315286E-04, -2.25315286E-04, -2.25315286E-04, ]
- [ 2.25315286E-04, 2.25315286E-04, 2.25315286E-04, ]
force_length_stats: {min: 3.90257522E-04, max: 3.90257522E-04, mean: 3.90257522E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.91221890
2 2.00000 0.97939154
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 56.615E-09; max= 33.591E-08
reduced coordinates (array xred) for 2 atoms
0.250000000000 0.250000000000 0.250000000000
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 2.3175E-03; max dE/dt= 2.3174E-03; dE/dt below (all hartree)
1 0.002317438185 0.002317438185 0.002317438185
2 -0.002317465063 -0.002317465063 -0.002317465063
cartesian coordinates (angstrom) at end:
1 1.36069616633626 1.36069616633626 1.36069616633626
2 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00022531528561 -0.00022531528561 -0.00022531528561
2 0.00022531528561 0.00022531528561 0.00022531528561
frms,max,avg= 2.2531529E-04 2.2531529E-04 1.307E-09 1.307E-09 1.307E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.01158617685482 -0.01158617685482 -0.01158617685482
2 0.01158617685482 0.01158617685482 0.01158617685482
frms,max,avg= 1.1586177E-02 1.1586177E-02 6.719E-08 6.719E-08 6.719E-08 e/A
length scales= 7.272856583600 7.272856583600 7.272856583600 bohr
= 3.848629945385 3.848629945385 3.848629945385 angstroms
Fermi (or HOMO) energy (hartree) = 0.14777 Average Vxc (hartree)= -0.34161
Eigenvalues (hartree) for nkpt= 91 k points:
kpt# 1, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.24355 0.09966 0.13341 0.13823
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 21, }
comment : Components of total free energy in Hartree
kinetic : 3.34100188828654E+00
hartree : 8.79632534797359E-01
xc : -3.16747525193023E+00
Ewald energy : -8.74753884992007E+00
psp_core : 2.23690616503296E-01
local_psp : -3.33508919584225E+00
non_local_psp : 1.52134148175271E+00
electric : 2.30349131267069E-03
kohn_sham : -9.28443677635265E+00
total_energy : -9.28213328503998E+00
total_energy_eV : -2.52579691858906E+02
band_energy : -4.47154099313023E-02
...
Constant unreduced E calculation - final values:
(a. u.)
E: 1.000000000E-04 1.000000000E-04 1.000000000E-04
P: -2.823101317E-02 -2.823101317E-02 -2.823101317E-02
ebar: 1.028537242E-03 1.028537242E-03 1.028537242E-03
pbar: -3.648852854E+00 -3.648852854E+00 -3.648852854E+00
e: 2.104603012E-04 2.104603012E-04 2.104603012E-04
p: -7.466318569E-01 -7.466318569E-01 -7.466318568E-01
(S.I.), that is V/m for E, and C/m^2 for P
- E: 5.142206319E+07 5.142206319E+07 5.142206319E+07
P: -1.615230685E+00 -1.615230685E+00 -1.615230685E+00
Please check: COMMENT -
As a rough estimate,
to be below the critical field, the bandgap of your system
should be larger than 0.17 eV.
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.60687961E-08 sigma(3 2)= 1.12502327E-06
sigma(2 2)= -5.60687961E-08 sigma(3 1)= 1.12502327E-06
sigma(3 3)= -5.60687961E-08 sigma(2 1)= 1.12502327E-06
-Cartesian components of stress tensor (GPa) [Pressure= 1.6496E-03 GPa]
- sigma(1 1)= -1.64960065E-03 sigma(3 2)= 3.30993218E-02
- sigma(2 2)= -1.64960065E-03 sigma(3 1)= 3.30993218E-02
- sigma(3 3)= -1.64960065E-03 sigma(2 1)= 3.30993218E-02
================================================================================
== DATASET 31 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 31, }
dimensions: {natom: 2, nkpt: 91, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 174, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 11.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1426862 5.1426862 G(1)= -0.0972255 0.0972255 0.0972255
R(2)= 5.1426862 0.0000000 5.1426862 G(2)= 0.0972255 -0.0972255 0.0972255
R(3)= 5.1426862 5.1426862 0.0000000 G(3)= 0.0972255 0.0972255 -0.0972255
Unit cell volume ucvol= 2.7201952E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.513 => boxcut(ratio)= 2.08150
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tpolarization_6o_DS11_WFK
_setup2: Arith. and geom. avg. npw (full set) are 167.843 167.817
initberry: for direction 1, nkstr = 6, nstr = 144
initberry: for direction 2, nkstr = 6, nstr = 144
initberry: for direction 3, nkstr = 6, nstr = 144
initberry: COMMENT -
As a rough estimate,
to be below the critical field, the bandgap of your system
should be larger than 0.17 eV.
================================================================================
--- !BeginCycle
iteration_state: {dtset: 31, }
solver: {iscf: 7, nstep: 7, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -9.2866372996409 -9.287E+00 4.038E-04 4.810E-02
ETOT 2 -9.2867432232680 -1.059E-04 3.363E-07 2.274E-03
ETOT 3 -9.2867480237617 -4.800E-06 3.438E-07 3.964E-05
ETOT 4 -9.2867480803693 -5.661E-08 3.335E-07 1.149E-06
ETOT 5 -9.2867480814306 -1.061E-09 3.351E-07 3.233E-08
ETOT 6 -9.2867480814980 -6.742E-11 3.353E-07 1.153E-09
ETOT 7 -9.2867480814989 -8.793E-13 3.354E-07 2.683E-11
Computing the polarization (Berry phase) for reciprocal vector:
0.16667 0.00000 0.00000 (in reduced coordinates)
-0.01620 0.01620 0.01620 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 1.047131899E-03
Ionic phase -7.500000000E-01
Total phase -7.489528681E-01
Remapping in [-1,1] -7.489528681E-01
Polarization -1.634985138E-02 (a.u. of charge)/bohr^2
Polarization -9.354528469E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.16667 0.00000 (in reduced coordinates)
0.01620 -0.01620 0.01620 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 1.047131889E-03
Ionic phase -7.500000000E-01
Total phase -7.489528681E-01
Remapping in [-1,1] -7.489528681E-01
Polarization -1.634985138E-02 (a.u. of charge)/bohr^2
Polarization -9.354528469E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.16667 (in reduced coordinates)
0.01620 0.01620 -0.01620 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 1.047131885E-03
Ionic phase -7.500000000E-01
Total phase -7.489528681E-01
Remapping in [-1,1] -7.489528681E-01
Polarization -1.634985138E-02 (a.u. of charge)/bohr^2
Polarization -9.354528469E-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: 0.395932665E-04 0.395932667E-04 0.395932668E-04
Ionic: -0.283583666E-01 -0.283583666E-01 -0.283583666E-01
Total: -0.283187733E-01 -0.283187733E-01 -0.283187733E-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: 0.226531930E-02 0.226531931E-02 0.226531931E-02
Ionic: -0.162251718E+01 -0.162251718E+01 -0.162251718E+01
Total: -0.162025186E+01 -0.162025186E+01 -0.162025186E+01
Stress tensor under a constant electric field:
Cartesian components of Maxwell stress tensor (hartree/bohr^3)
Maxstr(1 1)= -3.16628699E-11 Maxstr(3 2)= 6.33257398E-11
Maxstr(2 2)= -3.16628699E-11 Maxstr(3 1)= 6.33257398E-11
Maxstr(3 3)= -3.16628699E-11 Maxstr(2 1)= 6.33257398E-11
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.98883447E-08 sigma(3 2)= -1.12139567E-06
sigma(2 2)= 4.98883447E-08 sigma(3 1)= -1.12139567E-06
sigma(3 3)= 4.98883447E-08 sigma(2 1)= -1.12139567E-06
scprqt: WARNING -
nstep= 7 was not enough SCF cycles to converge;
maximum energy difference= 8.793E-13 exceeds toldfe= 1.000E-15
--- !ResultsGS
iteration_state: {dtset: 31, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1426862, 5.1426862, ]
- [ 5.1426862, 0.0000000, 5.1426862, ]
- [ 5.1426862, 5.1426862, 0.0000000, ]
lattice_lengths: [ 7.27286, 7.27286, 7.27286, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7201952E+02
convergence: {deltae: -8.793E-13, res2: 2.683E-11, residm: 3.354E-07, diffor: null, }
etotal : -9.28674808E+00
entropy : 0.00000000E+00
fermie : 1.47761347E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.98883447E-08, -1.12139567E-06, -1.12139567E-06, ]
- [ -1.12139567E-06, 4.98883447E-08, -1.12139567E-06, ]
- [ -1.12139567E-06, -1.12139567E-06, 4.98883447E-08, ]
pressure_GPa: -1.4678E-03
xred :
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, P]
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ 2.25488574E-04, 2.25488574E-04, 2.25488574E-04, ]
- [ -2.25488574E-04, -2.25488574E-04, -2.25488574E-04, ]
force_length_stats: {min: 3.90557667E-04, max: 3.90557667E-04, mean: 3.90557667E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.91221866
2 2.00000 0.97936861
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 56.562E-09; max= 33.536E-08
reduced coordinates (array xred) for 2 atoms
0.250000000000 0.250000000000 0.250000000000
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 2.3192E-03; max dE/dt= 2.3193E-03; dE/dt below (all hartree)
1 -0.002319186565 -0.002319186565 -0.002319186565
2 0.002319281356 0.002319281356 0.002319281356
cartesian coordinates (angstrom) at end:
1 1.36069616633626 1.36069616633626 1.36069616633626
2 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.00022548857409 0.00022548857409 0.00022548857409
2 -0.00022548857409 -0.00022548857409 -0.00022548857409
frms,max,avg= 2.2548857E-04 2.2548857E-04 -4.608E-09 -4.608E-09 -4.608E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 0.01159508770609 0.01159508770609 0.01159508770609
2 -0.01159508770609 -0.01159508770609 -0.01159508770609
frms,max,avg= 1.1595088E-02 1.1595088E-02 -2.370E-07 -2.370E-07 -2.370E-07 e/A
length scales= 7.272856583600 7.272856583600 7.272856583600 bohr
= 3.848629945385 3.848629945385 3.848629945385 angstroms
Fermi (or HOMO) energy (hartree) = 0.14776 Average Vxc (hartree)= -0.34161
Eigenvalues (hartree) for nkpt= 91 k points:
kpt# 1, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.24355 0.09966 0.13340 0.13824
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 31, }
comment : Components of total free energy in Hartree
kinetic : 3.34100544565729E+00
hartree : 8.79640963026685E-01
xc : -3.16747583715602E+00
Ewald energy : -8.74753884992007E+00
psp_core : 2.23690616503296E-01
local_psp : -3.33506988739853E+00
non_local_psp : 1.52131077023938E+00
electric : -2.31130245094497E-03
kohn_sham : -9.28443677904797E+00
total_energy : -9.28674808149892E+00
total_energy_eV : -2.52705266856786E+02
band_energy : -4.47086971171811E-02
...
Constant unreduced E calculation - final values:
(a. u.)
E: -1.000000000E-04 -1.000000000E-04 -1.000000000E-04
P: -2.831877329E-02 -2.831877329E-02 -2.831877329E-02
ebar: -1.028537242E-03 -1.028537242E-03 -1.028537242E-03
pbar: -3.660195832E+00 -3.660195832E+00 -3.660195832E+00
e: -2.104603012E-04 -2.104603012E-04 -2.104603012E-04
p: -7.489528681E-01 -7.489528681E-01 -7.489528681E-01
(S.I.), that is V/m for E, and C/m^2 for P
- E: -5.142206319E+07 -5.142206319E+07 -5.142206319E+07
P: -1.620251859E+00 -1.620251859E+00 -1.620251859E+00
Please check: COMMENT -
As a rough estimate,
to be below the critical field, the bandgap of your system
should be larger than 0.17 eV.
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.98883447E-08 sigma(3 2)= -1.12139567E-06
sigma(2 2)= 4.98883447E-08 sigma(3 1)= -1.12139567E-06
sigma(3 3)= 4.98883447E-08 sigma(2 1)= -1.12139567E-06
-Cartesian components of stress tensor (GPa) [Pressure= -1.4678E-03 GPa]
- sigma(1 1)= 1.46776553E-03 sigma(3 2)= -3.29925940E-02
- sigma(2 2)= 1.46776553E-03 sigma(3 1)= -3.29925940E-02
- sigma(3 3)= 1.46776553E-03 sigma(2 1)= -3.29925940E-02
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.2728565836E+00 7.2728565836E+00 7.2728565836E+00 Bohr
amu 3.09737620E+01 2.69815390E+01
berryopt11 -1
berryopt21 4
berryopt31 4
dilatmx 1.05000000E+00
ecut 5.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
efield11 0.00000000E+00 0.00000000E+00 0.00000000E+00
efield21 1.00000000E-04 1.00000000E-04 1.00000000E-04
efield31 -1.00000000E-04 -1.00000000E-04 -1.00000000E-04
etotal11 -9.2844385681E+00
etotal21 -9.2821332850E+00
etotal31 -9.2867480815E+00
fcart11 -3.0678943773E-31 -1.0226314591E-31 5.1131572955E-31
3.0678943773E-31 1.0226314591E-31 -5.1131572955E-31
fcart21 -2.2531528561E-04 -2.2531528561E-04 -2.2531528561E-04
2.2531528561E-04 2.2531528561E-04 2.2531528561E-04
fcart31 2.2548857409E-04 2.2548857409E-04 2.2548857409E-04
-2.2548857409E-04 -2.2548857409E-04 -2.2548857409E-04
- fftalg 512
getwfk11 0
getwfk21 11
getwfk31 11
ixc -1012
jdtset 11 21 31
kpt11 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 0.00000000E+00
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 4.16666667E-01 0.00000000E+00
-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 1.66666667E-01
-8.33333333E-02 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-4.16666667E-01 0.00000000E+00 0.00000000E+00
kpt21 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
-8.33333333E-02 -8.33333333E-02 2.50000000E-01
-8.33333333E-02 5.00000000E-01 0.00000000E+00
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-1.66666667E-01 -2.50000000E-01 3.33333333E-01
-8.33333333E-02 -2.50000000E-01 4.16666667E-01
-1.66666667E-01 -1.66666667E-01 4.16666667E-01
-8.33333333E-02 -1.66666667E-01 5.00000000E-01
-8.33333333E-02 -8.33333333E-02 -4.16666667E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 4.16666667E-01 0.00000000E+00
-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 1.66666667E-01
-4.16666667E-01 -4.16666667E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 1.66666667E-01
-2.50000000E-01 -4.16666667E-01 2.50000000E-01
-1.66666667E-01 -4.16666667E-01 3.33333333E-01
-8.33333333E-02 -4.16666667E-01 4.16666667E-01
kpt31 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
-8.33333333E-02 -8.33333333E-02 2.50000000E-01
-8.33333333E-02 5.00000000E-01 0.00000000E+00
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-1.66666667E-01 -2.50000000E-01 3.33333333E-01
-8.33333333E-02 -2.50000000E-01 4.16666667E-01
-1.66666667E-01 -1.66666667E-01 4.16666667E-01
-8.33333333E-02 -1.66666667E-01 5.00000000E-01
-8.33333333E-02 -8.33333333E-02 -4.16666667E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 4.16666667E-01 0.00000000E+00
-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 1.66666667E-01
-4.16666667E-01 -4.16666667E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 1.66666667E-01
-2.50000000E-01 -4.16666667E-01 2.50000000E-01
-1.66666667E-01 -4.16666667E-01 3.33333333E-01
-8.33333333E-02 -4.16666667E-01 4.16666667E-01
outvar_i_n : Printing only first 50 k-points.
kptrlatt 6 -6 6 -6 6 6 -6 -6 6
kptrlen 6.17122345E+01
P mkmem11 28
P mkmem21 91
P mkmem31 91
natom 2
nband11 4
nband21 4
nband31 4
ndtset 3
ngfft 16 16 16
nkpt11 28
nkpt21 91
nkpt31 91
nstep 7
nsym11 24
nsym21 6
nsym31 6
ntypat 2
occ11 2.000000 2.000000 2.000000 2.000000
occ21 2.000000 2.000000 2.000000 2.000000
occ31 2.000000 2.000000 2.000000 2.000000
prtden 0
prteig 0
rprim 0.0000000000E+00 7.0710678119E-01 7.0710678119E-01
7.0710678119E-01 0.0000000000E+00 7.0710678119E-01
7.0710678119E-01 7.0710678119E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup11 216
spgroup21 160
spgroup31 160
strten11 8.5379968937E-11 8.5379969154E-11 8.5379968828E-11
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten21 -5.6068796068E-08 -5.6068796068E-08 -5.6068796068E-08
1.1250232715E-06 1.1250232715E-06 1.1250232715E-06
strten31 4.9888344663E-08 4.9888344663E-08 4.9888344664E-08
-1.1213956671E-06 -1.1213956671E-06 -1.1213956671E-06
symafm11 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1
symafm21 1 1 1 1 1 1
symafm31 1 1 1 1 1 1
symrel11 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
symrel21 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
symrel31 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
tnons11 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons21 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons31 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
toldfe 1.00000000E-15 Hartree
typat 1 2
wtk11 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
0.02778 0.05556 0.02778 0.05556 0.05556 0.05556
0.02778 0.02778 0.02778 0.02778 0.02778 0.05556
0.05556 0.00926 0.00926 0.00926
wtk21 0.01389 0.00694 0.01389 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.00694 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.00694 0.01389 0.01389
0.01389 0.01389
wtk31 0.01389 0.00694 0.01389 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.00694 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.00694 0.01389 0.01389
0.01389 0.01389
outvars : Printing only first 50 k-points.
xangst 1.3606961663E+00 1.3606961663E+00 1.3606961663E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart 2.5713431044E+00 2.5713431044E+00 2.5713431044E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xred 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
znucl 15.00000 13.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [2] 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
-
- [3] Optimized norm-conserving Vanderbilt pseudopotentials.
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
-
- [4] 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
-
- [5] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 9.6 wall= 9.6
================================================================================
Calculation completed.
.Delivered 28 WARNINGs and 16 COMMENTs to log file.
+Overall time at end (sec) : cpu= 9.6 wall= 9.6
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