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abinit/tests/tutorespfn/Refs/tpolarization_4.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 19h03 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorespfn_tpolarization_4/tpolarization_4.abi
- output file -> tpolarization_4.abo
- root for input files -> tpolarization_4i
- root for output files -> tpolarization_4o
DATASET 1 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
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 2 : space group Im m 2 (# 44); Bravais oI (body-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
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 = 4 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 126
mpw = 175 nfft = 4096 nkpt = 126
================================================================================
P This job should need less than 4.147 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.348 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 3 : space group Im m 2 (# 44); Bravais oI (body-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
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 = 4 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 126
mpw = 175 nfft = 4096 nkpt = 126
================================================================================
P This job should need less than 4.147 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.348 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
berryopt -1
dilatmx 1.05000000E+00
ecut 5.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
- fftalg 512
ixc -1012
jdtset 1 2 3
kpt1 -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
kpt2 -8.33333333E-02 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-1.66666667E-01 0.00000000E+00 8.33333333E-02
-8.33333333E-02 0.00000000E+00 1.66666667E-01
-8.33333333E-02 8.33333333E-02 8.33333333E-02
-4.16666667E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 8.33333333E-02
-2.50000000E-01 0.00000000E+00 1.66666667E-01
-1.66666667E-01 0.00000000E+00 2.50000000E-01
-8.33333333E-02 0.00000000E+00 3.33333333E-01
-2.50000000E-01 8.33333333E-02 8.33333333E-02
-1.66666667E-01 8.33333333E-02 1.66666667E-01
-8.33333333E-02 8.33333333E-02 2.50000000E-01
-8.33333333E-02 1.66666667E-01 1.66666667E-01
5.00000000E-01 0.00000000E+00 8.33333333E-02
-4.16666667E-01 0.00000000E+00 1.66666667E-01
-3.33333333E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 3.33333333E-01
-1.66666667E-01 0.00000000E+00 4.16666667E-01
-8.33333333E-02 0.00000000E+00 5.00000000E-01
-4.16666667E-01 8.33333333E-02 8.33333333E-02
-3.33333333E-01 8.33333333E-02 1.66666667E-01
-2.50000000E-01 8.33333333E-02 2.50000000E-01
-1.66666667E-01 8.33333333E-02 3.33333333E-01
-8.33333333E-02 8.33333333E-02 4.16666667E-01
-2.50000000E-01 1.66666667E-01 1.66666667E-01
-1.66666667E-01 1.66666667E-01 2.50000000E-01
-8.33333333E-02 1.66666667E-01 3.33333333E-01
-8.33333333E-02 2.50000000E-01 2.50000000E-01
3.33333333E-01 0.00000000E+00 8.33333333E-02
4.16666667E-01 0.00000000E+00 1.66666667E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-4.16666667E-01 0.00000000E+00 3.33333333E-01
-3.33333333E-01 0.00000000E+00 4.16666667E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
-1.66666667E-01 0.00000000E+00 -4.16666667E-01
-8.33333333E-02 0.00000000E+00 -3.33333333E-01
4.16666667E-01 8.33333333E-02 8.33333333E-02
5.00000000E-01 8.33333333E-02 1.66666667E-01
-4.16666667E-01 8.33333333E-02 2.50000000E-01
-3.33333333E-01 8.33333333E-02 3.33333333E-01
-2.50000000E-01 8.33333333E-02 4.16666667E-01
-1.66666667E-01 8.33333333E-02 5.00000000E-01
-8.33333333E-02 8.33333333E-02 -4.16666667E-01
-4.16666667E-01 1.66666667E-01 1.66666667E-01
-3.33333333E-01 1.66666667E-01 2.50000000E-01
-2.50000000E-01 1.66666667E-01 3.33333333E-01
-1.66666667E-01 1.66666667E-01 4.16666667E-01
-8.33333333E-02 1.66666667E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
kpt3 -8.33333333E-02 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-1.66666667E-01 0.00000000E+00 8.33333333E-02
-8.33333333E-02 0.00000000E+00 1.66666667E-01
-8.33333333E-02 8.33333333E-02 8.33333333E-02
-4.16666667E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 8.33333333E-02
-2.50000000E-01 0.00000000E+00 1.66666667E-01
-1.66666667E-01 0.00000000E+00 2.50000000E-01
-8.33333333E-02 0.00000000E+00 3.33333333E-01
-2.50000000E-01 8.33333333E-02 8.33333333E-02
-1.66666667E-01 8.33333333E-02 1.66666667E-01
-8.33333333E-02 8.33333333E-02 2.50000000E-01
-8.33333333E-02 1.66666667E-01 1.66666667E-01
5.00000000E-01 0.00000000E+00 8.33333333E-02
-4.16666667E-01 0.00000000E+00 1.66666667E-01
-3.33333333E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 3.33333333E-01
-1.66666667E-01 0.00000000E+00 4.16666667E-01
-8.33333333E-02 0.00000000E+00 5.00000000E-01
-4.16666667E-01 8.33333333E-02 8.33333333E-02
-3.33333333E-01 8.33333333E-02 1.66666667E-01
-2.50000000E-01 8.33333333E-02 2.50000000E-01
-1.66666667E-01 8.33333333E-02 3.33333333E-01
-8.33333333E-02 8.33333333E-02 4.16666667E-01
-2.50000000E-01 1.66666667E-01 1.66666667E-01
-1.66666667E-01 1.66666667E-01 2.50000000E-01
-8.33333333E-02 1.66666667E-01 3.33333333E-01
-8.33333333E-02 2.50000000E-01 2.50000000E-01
3.33333333E-01 0.00000000E+00 8.33333333E-02
4.16666667E-01 0.00000000E+00 1.66666667E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-4.16666667E-01 0.00000000E+00 3.33333333E-01
-3.33333333E-01 0.00000000E+00 4.16666667E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
-1.66666667E-01 0.00000000E+00 -4.16666667E-01
-8.33333333E-02 0.00000000E+00 -3.33333333E-01
4.16666667E-01 8.33333333E-02 8.33333333E-02
5.00000000E-01 8.33333333E-02 1.66666667E-01
-4.16666667E-01 8.33333333E-02 2.50000000E-01
-3.33333333E-01 8.33333333E-02 3.33333333E-01
-2.50000000E-01 8.33333333E-02 4.16666667E-01
-1.66666667E-01 8.33333333E-02 5.00000000E-01
-8.33333333E-02 8.33333333E-02 -4.16666667E-01
-4.16666667E-01 1.66666667E-01 1.66666667E-01
-3.33333333E-01 1.66666667E-01 2.50000000E-01
-2.50000000E-01 1.66666667E-01 3.33333333E-01
-1.66666667E-01 1.66666667E-01 4.16666667E-01
-8.33333333E-02 1.66666667E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
outvar_i_n : Printing only first 50 k-points.
kptrlatt1 6 -6 6 -6 6 6 -6 -6 6
kptrlatt2 6 -6 6 6 6 -6 -6 6 6
kptrlatt3 6 -6 6 6 6 -6 -6 6 6
kptrlen 6.17122345E+01
P mkmem1 28
P mkmem2 126
P mkmem3 126
natom 2
nband1 4
nband2 4
nband3 4
ndtset 3
ngfft 16 16 16
nkpt1 28
nkpt2 126
nkpt3 126
nstep 8
nsym1 24
nsym2 4
nsym3 4
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000
occ2 2.000000 2.000000 2.000000 2.000000
occ3 2.000000 2.000000 2.000000 2.000000
prtden 0
prteig 0
prtwf 0
rprim1 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
rprim2 0.0000000000E+00 7.1064231509E-01 7.1064231509E-01
7.0710678119E-01 3.5355339060E-03 7.0710678119E-01
7.0710678119E-01 7.0710678119E-01 3.5355339060E-03
rprim3 0.0000000000E+00 7.0357124728E-01 7.0357124728E-01
7.0710678119E-01 -3.5355339060E-03 7.0710678119E-01
7.0710678119E-01 7.0710678119E-01 -3.5355339060E-03
shiftk1 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk2 5.00000000E-01 -5.00000000E-01 5.00000000E-01
shiftk3 5.00000000E-01 -5.00000000E-01 5.00000000E-01
spgroup1 216
spgroup2 44
spgroup3 44
symafm1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1
symafm2 1 1 1 1
symafm3 1 1 1 1
symrel1 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
symrel2 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 -1 1 0 -1 0 1
symrel3 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 -1 1 0 -1 0 1
tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
toldfe 1.00000000E-15 Hartree
tolsym 1.00000000E-08
typat 1 2
wtk1 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
wtk2 0.00463 0.00463 0.00926 0.00926 0.00463 0.00463
0.00926 0.00926 0.00926 0.00926 0.00463 0.00926
0.00926 0.00463 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00463 0.00926 0.00926 0.00926
0.00926 0.00463 0.00926 0.00926 0.00463 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00463 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00463 0.00926 0.00926 0.00926
0.00926 0.00463
wtk3 0.00463 0.00463 0.00926 0.00926 0.00463 0.00463
0.00926 0.00926 0.00926 0.00926 0.00463 0.00926
0.00926 0.00463 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00463 0.00926 0.00926 0.00926
0.00926 0.00463 0.00926 0.00926 0.00463 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00463 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00463 0.00926 0.00926 0.00926
0.00926 0.00463
outvars : Printing only first 50 k-points.
xangst1 1.3606961663E+00 1.3606961663E+00 1.3606961663E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xangst2 1.3606961663E+00 1.3674996472E+00 1.3674996472E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xangst3 1.3606961663E+00 1.3538926855E+00 1.3538926855E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart1 2.5713431044E+00 2.5713431044E+00 2.5713431044E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart2 2.5713431044E+00 2.5841998200E+00 2.5841998200E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart3 2.5713431044E+00 2.5584863889E+00 2.5584863889E+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= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
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: 1, }
solver: {iscf: 7, nstep: 8, 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
ETOT 8 -9.2844385681503 -6.448E-13 3.472E-15 1.668E-12
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 2.206976721E-03
Ionic phase -7.500000000E-01
Total phase -7.477930233E-01
Remapping in [-1,1] -7.477930233E-01
Polarization -1.632453164E-02 (a.u. of charge)/bohr^2
Polarization -9.340041842E-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 2.206976721E-03
Ionic phase -7.500000000E-01
Total phase -7.477930233E-01
Remapping in [-1,1] -7.477930233E-01
Polarization -1.632453164E-02 (a.u. of charge)/bohr^2
Polarization -9.340041842E-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 2.206976721E-03
Ionic phase -7.500000000E-01
Total phase -7.477930233E-01
Remapping in [-1,1] -7.477930233E-01
Polarization -1.632453164E-02 (a.u. of charge)/bohr^2
Polarization -9.340041842E-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: 0.834483398E-04 0.834483398E-04 0.834483398E-04
Ionic: -0.283583666E-01 -0.283583666E-01 -0.283583666E-01
Total: -0.282749182E-01 -0.282749182E-01 -0.282749182E-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: 0.477447686E-02 0.477447686E-02 0.477447686E-02
Ionic: -0.162251718E+01 -0.162251718E+01 -0.162251718E+01
Total: -0.161774270E+01 -0.161774270E+01 -0.161774270E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.09491882E-10 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.09491882E-10 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.09491882E-10 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum energy difference= 6.448E-13 exceeds toldfe= 1.000E-15
--- !ResultsGS
iteration_state: {dtset: 1, }
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: -6.448E-13, res2: 1.668E-12, residm: 3.472E-15, diffor: null, }
etotal : -9.28443857E+00
entropy : 0.00000000E+00
fermie : 1.47753464E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.09491882E-10, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.09491882E-10, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.09491882E-10, ]
pressure_GPa: -6.1635E-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
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.91222120
2 2.00000 0.97937928
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.346E-16; max= 34.722E-16
reduced coordinates (array xred) for 2 atoms
0.250000000000 0.250000000000 0.250000000000
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
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= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 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: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.34100500982041E+00
hartree : 8.79639261038836E-01
xc : -3.16747630870939E+00
Ewald energy : -8.74753884992007E+00
psp_core : 2.23690616503296E-01
local_psp : -3.33508360180407E+00
non_local_psp : 1.52132530492065E+00
total_energy : -9.28443856815034E+00
total_energy_eV : -2.52642421802528E+02
band_energy : -4.47113294174973E-02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.09491882E-10 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.09491882E-10 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.09491882E-10 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.1635E-06 GPa]
- sigma(1 1)= 6.16346292E-06 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 6.16346292E-06 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 6.16346292E-06 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 126, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 175, }
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 5.1683996 5.1683996 G(1)= -0.0972255 0.0967417 0.0967417
R(2)= 5.1426862 0.0257134 5.1426862 G(2)= 0.0972255 -0.0977140 0.0977140
R(3)= 5.1426862 5.1426862 0.0257134 G(3)= 0.0972255 0.0977140 -0.0977140
Unit cell volume ucvol= 2.7201272E+02 bohr^3
Angles (23,13,12)= 5.96690667E+01 5.98346712E+01 5.98346712E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.513 => boxcut(ratio)= 2.07114
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 168.120 168.096
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: 2, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -9.2750532872660 -9.275E+00 5.297E-02 3.681E+00
ETOT 2 -9.2840507714032 -8.997E-03 1.755E-05 1.593E-01
ETOT 3 -9.2843894481662 -3.387E-04 2.754E-06 4.396E-03
ETOT 4 -9.2843938957419 -4.448E-06 2.285E-08 1.263E-04
ETOT 5 -9.2843939784272 -8.269E-08 3.960E-10 1.083E-06
ETOT 6 -9.2843939790456 -6.183E-10 5.896E-12 3.852E-08
ETOT 7 -9.2843939790735 -2.793E-11 5.032E-13 1.584E-09
ETOT 8 -9.2843939790750 -1.455E-12 2.966E-14 1.358E-11
Computing the polarization (Berry phase) for reciprocal vector:
0.16667 0.00000 0.00000 (in reduced coordinates)
-0.01620 0.01612 0.01612 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 5.178636472E-03
Ionic phase -7.500000000E-01
Total phase -7.448213635E-01
Remapping in [-1,1] -7.448213635E-01
Polarization -1.631413085E-02 (a.u. of charge)/bohr^2
Polarization -9.334091052E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.16667 0.00000 (in reduced coordinates)
0.01620 -0.01629 0.01629 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase -7.632075691E-04
Ionic phase -7.500000000E-01
Total phase -7.507632076E-01
Remapping in [-1,1] -7.507632076E-01
Polarization -1.633501201E-02 (a.u. of charge)/bohr^2
Polarization -9.346038157E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.16667 (in reduced coordinates)
0.01620 0.01629 -0.01629 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase -7.632075691E-04
Ionic phase -7.500000000E-01
Total phase -7.507632076E-01
Remapping in [-1,1] -7.507632076E-01
Polarization -1.633501201E-02 (a.u. of charge)/bohr^2
Polarization -9.346038157E-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: -0.288584815E-04 0.838957128E-04 0.838957128E-04
Ionic: -0.283590755E-01 -0.285008709E-01 -0.285008709E-01
Total: -0.283879340E-01 -0.284169752E-01 -0.284169752E-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: -0.165113113E-02 0.480007320E-02 0.480007320E-02
Ionic: -0.162255774E+01 -0.163067053E+01 -0.163067053E+01
Total: -0.162420887E+01 -0.162587046E+01 -0.162587046E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.00261684E-07 sigma(3 2)= 3.27246034E-05
sigma(2 2)= -1.85843359E-07 sigma(3 1)= -3.62717824E-15
sigma(3 3)= -1.85843359E-07 sigma(2 1)= -3.62713613E-15
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum energy difference= 1.455E-12 exceeds toldfe= 1.000E-15
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1683996, 5.1683996, ]
- [ 5.1426862, 0.0257134, 5.1426862, ]
- [ 5.1426862, 5.1426862, 0.0257134, ]
lattice_lengths: [ 7.30922, 7.27290, 7.27290, ]
lattice_angles: [ 59.669, 59.835, 59.835, ] # degrees, (23, 13, 12)
lattice_volume: 2.7201272E+02
convergence: {deltae: -1.455E-12, res2: 1.358E-11, residm: 2.966E-14, diffor: null, }
etotal : -9.28439398E+00
entropy : 0.00000000E+00
fermie : 1.48499333E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.00261684E-07, -3.62713613E-15, -3.62717824E-15, ]
- [ -3.62713613E-15, -1.85843359E-07, 3.27246034E-05, ]
- [ -3.62717824E-15, 3.27246034E-05, -1.85843359E-07, ]
pressure_GPa: 7.5705E-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
- [ -1.72948784E-03, -8.67550679E-21, 8.67550679E-21, ]
- [ 1.72948784E-03, 8.67550679E-21, -8.67550679E-21, ]
force_length_stats: {min: 1.72948784E-03, max: 1.72948784E-03, mean: 1.72948784E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.91215624
2 2.00000 0.97937686
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.883E-15; max= 29.658E-15
reduced coordinates (array xred) for 2 atoms
0.250000000000 0.250000000000 0.250000000000
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 7.2621E-03; max dE/dt= 8.8944E-03; dE/dt below (all hartree)
1 0.000000000000 0.008894363654 0.008894363654
2 0.000000000000 -0.008894062862 -0.008894062862
cartesian coordinates (angstrom) at end:
1 1.36069616633626 1.36749964716227 1.36749964716227
2 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00172948783906 -0.00000000000000 0.00000000000000
2 0.00172948783906 0.00000000000000 -0.00000000000000
frms,max,avg= 9.9852027E-04 1.7294878E-03 -2.924E-08 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.08893383295033 -0.00000000000000 0.00000000000000
2 0.08893383295033 0.00000000000000 -0.00000000000000
frms,max,avg= 5.1345972E-02 8.8933833E-02 -1.504E-06 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) = 0.14850 Average Vxc (hartree)= -0.34161
Eigenvalues (hartree) for nkpt= 126 k points:
kpt# 1, nband= 4, wtk= 0.00463, kpt= -0.0833 0.0000 0.0000 (reduced coord)
-0.25172 0.12938 0.14761 0.14850
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 3.34109887650277E+00
hartree : 8.79751201822235E-01
xc : -3.16750636805454E+00
Ewald energy : -8.74745519464679E+00
psp_core : 2.23696208910408E-01
local_psp : -3.33535174605506E+00
non_local_psp : 1.52137304244600E+00
total_energy : -9.28439397907498E+00
total_energy_eV : -2.52641208472082E+02
band_energy : -4.46509925025898E-02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.00261684E-07 sigma(3 2)= 3.27246034E-05
sigma(2 2)= -1.85843359E-07 sigma(3 1)= -3.62717824E-15
sigma(3 3)= -1.85843359E-07 sigma(2 1)= -3.62713613E-15
-Cartesian components of stress tensor (GPa) [Pressure= 7.5705E-03 GPa]
- sigma(1 1)= -1.17761033E-02 sigma(3 2)= 9.62790910E-01
- sigma(2 2)= -5.46769948E-03 sigma(3 1)= -1.06715250E-10
- sigma(3 3)= -5.46769948E-03 sigma(2 1)= -1.06714011E-10
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 126, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 175, }
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 5.1169728 5.1169728 G(1)= -0.0972255 0.0977140 0.0977140
R(2)= 5.1426862 -0.0257134 5.1426862 G(2)= 0.0972255 -0.0967417 0.0967417
R(3)= 5.1426862 5.1426862 -0.0257134 G(3)= 0.0972255 0.0967417 -0.0967417
Unit cell volume ucvol= 2.7201272E+02 bohr^3
Angles (23,13,12)= 6.03306577E+01 6.01654667E+01 6.01654667E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.513 => boxcut(ratio)= 2.08153
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 168.120 168.096
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: 3, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -9.2745201100551 -9.275E+00 1.258E-02 3.647E+00
ETOT 2 -9.2840652814167 -9.545E-03 3.141E-03 1.515E-01
ETOT 3 -9.2843892961628 -3.240E-04 4.637E-06 4.452E-03
ETOT 4 -9.2843939021379 -4.606E-06 2.292E-08 1.214E-04
ETOT 5 -9.2843939784330 -7.630E-08 3.820E-10 1.094E-06
ETOT 6 -9.2843939790406 -6.076E-10 5.183E-12 4.100E-08
ETOT 7 -9.2843939790730 -3.234E-11 4.562E-13 1.468E-09
ETOT 8 -9.2843939790744 -1.446E-12 2.772E-14 1.574E-11
Computing the polarization (Berry phase) for reciprocal vector:
0.16667 0.00000 0.00000 (in reduced coordinates)
-0.01620 0.01629 0.01629 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase -7.632148897E-04
Ionic phase -7.500000000E-01
Total phase -7.507632149E-01
Remapping in [-1,1] -7.507632149E-01
Polarization -1.633501217E-02 (a.u. of charge)/bohr^2
Polarization -9.346038248E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.16667 0.00000 (in reduced coordinates)
0.01620 -0.01612 0.01612 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 5.178643472E-03
Ionic phase -7.500000000E-01
Total phase -7.448213565E-01
Remapping in [-1,1] -7.448213565E-01
Polarization -1.631413069E-02 (a.u. of charge)/bohr^2
Polarization -9.334090964E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.16667 (in reduced coordinates)
0.01620 0.01612 -0.01612 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 5.178643472E-03
Ionic phase -7.500000000E-01
Total phase -7.448213565E-01
Remapping in [-1,1] -7.448213565E-01
Polarization -1.631413069E-02 (a.u. of charge)/bohr^2
Polarization -9.334090964E-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: 0.195815389E-03 0.830609235E-04 0.830609235E-04
Ionic: -0.283590755E-01 -0.282172802E-01 -0.282172802E-01
Total: -0.281632601E-01 -0.281342192E-01 -0.281342192E-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: 0.112035307E-01 0.475231093E-02 0.475231093E-02
Ionic: -0.162255774E+01 -0.161444495E+01 -0.161444495E+01
Total: -0.161135421E+01 -0.160969264E+01 -0.160969264E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.00382771E-07 sigma(3 2)= -3.27246316E-05
sigma(2 2)= -1.85945990E-07 sigma(3 1)= -2.23291578E-15
sigma(3 3)= -1.85945990E-07 sigma(2 1)= -2.23288916E-15
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum energy difference= 1.446E-12 exceeds toldfe= 1.000E-15
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1169728, 5.1169728, ]
- [ 5.1426862, -0.0257134, 5.1426862, ]
- [ 5.1426862, 5.1426862, -0.0257134, ]
lattice_lengths: [ 7.23649, 7.27290, 7.27290, ]
lattice_angles: [ 60.331, 60.165, 60.165, ] # degrees, (23, 13, 12)
lattice_volume: 2.7201272E+02
convergence: {deltae: -1.446E-12, res2: 1.574E-11, residm: 2.772E-14, diffor: null, }
etotal : -9.28439398E+00
entropy : 0.00000000E+00
fermie : 1.48499339E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.00382771E-07, -2.23288916E-15, -2.23291578E-15, ]
- [ -2.23288916E-15, -1.85945990E-07, -3.27246316E-05, ]
- [ -2.23291578E-15, -3.27246316E-05, -1.85945990E-07, ]
pressure_GPa: 7.5737E-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
- [ 1.72948442E-03, -5.79806668E-21, 5.79806668E-21, ]
- [ -1.72948442E-03, 5.79806668E-21, -5.79806668E-21, ]
force_length_stats: {min: 1.72948442E-03, max: 1.72948442E-03, mean: 1.72948442E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.91215629
2 2.00000 0.97937684
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.936E-15; max= 27.724E-15
reduced coordinates (array xred) for 2 atoms
0.250000000000 0.250000000000 0.250000000000
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 7.2621E-03; max dE/dt= 8.8940E-03; dE/dt below (all hartree)
1 0.000000000000 -0.008894346687 -0.008894346687
2 0.000000000000 0.008894044692 0.008894044692
cartesian coordinates (angstrom) at end:
1 1.36069616633626 1.35389268550064 1.35389268550064
2 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.00172948442283 -0.00000000000000 0.00000000000000
2 -0.00172948442283 0.00000000000000 -0.00000000000000
frms,max,avg= 9.9851830E-04 1.7294844E-03 2.936E-08 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.08893365728087 -0.00000000000000 0.00000000000000
2 -0.08893365728087 0.00000000000000 -0.00000000000000
frms,max,avg= 5.1345871E-02 8.8933657E-02 1.510E-06 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) = 0.14850 Average Vxc (hartree)= -0.34161
Eigenvalues (hartree) for nkpt= 126 k points:
kpt# 1, nband= 4, wtk= 0.00463, kpt= -0.0833 0.0000 0.0000 (reduced coord)
-0.25146 0.13069 0.14705 0.14790
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 3.34109890833920E+00
hartree : 8.79751232870373E-01
xc : -3.16750637736944E+00
Ewald energy : -8.74745519463831E+00
psp_core : 2.23696208909791E-01
local_psp : -3.33535181315260E+00
non_local_psp : 1.52137305596658E+00
total_energy : -9.28439397907440E+00
total_energy_eV : -2.52641208472066E+02
band_energy : -4.46509507658876E-02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.00382771E-07 sigma(3 2)= -3.27246316E-05
sigma(2 2)= -1.85945990E-07 sigma(3 1)= -2.23291578E-15
sigma(3 3)= -1.85945990E-07 sigma(2 1)= -2.23288916E-15
-Cartesian components of stress tensor (GPa) [Pressure= 7.5737E-03 GPa]
- sigma(1 1)= -1.17796658E-02 sigma(3 2)= -9.62791738E-01
- sigma(2 2)= -5.47071899E-03 sigma(3 1)= -6.56946393E-11
- sigma(3 3)= -5.47071899E-03 sigma(2 1)= -6.56938561E-11
== 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
berryopt -1
dilatmx 1.05000000E+00
ecut 5.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
etotal1 -9.2844385682E+00
etotal2 -9.2843939791E+00
etotal3 -9.2843939791E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 -1.7294878391E-03 -8.6755067898E-21 8.6755067898E-21
1.7294878391E-03 8.6755067898E-21 -8.6755067898E-21
fcart3 1.7294844228E-03 -5.7980666826E-21 5.7980666826E-21
-1.7294844228E-03 5.7980666826E-21 -5.7980666826E-21
- fftalg 512
ixc -1012
jdtset 1 2 3
kpt1 -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
kpt2 -8.33333333E-02 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-1.66666667E-01 0.00000000E+00 8.33333333E-02
-8.33333333E-02 0.00000000E+00 1.66666667E-01
-8.33333333E-02 8.33333333E-02 8.33333333E-02
-4.16666667E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 8.33333333E-02
-2.50000000E-01 0.00000000E+00 1.66666667E-01
-1.66666667E-01 0.00000000E+00 2.50000000E-01
-8.33333333E-02 0.00000000E+00 3.33333333E-01
-2.50000000E-01 8.33333333E-02 8.33333333E-02
-1.66666667E-01 8.33333333E-02 1.66666667E-01
-8.33333333E-02 8.33333333E-02 2.50000000E-01
-8.33333333E-02 1.66666667E-01 1.66666667E-01
5.00000000E-01 0.00000000E+00 8.33333333E-02
-4.16666667E-01 0.00000000E+00 1.66666667E-01
-3.33333333E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 3.33333333E-01
-1.66666667E-01 0.00000000E+00 4.16666667E-01
-8.33333333E-02 0.00000000E+00 5.00000000E-01
-4.16666667E-01 8.33333333E-02 8.33333333E-02
-3.33333333E-01 8.33333333E-02 1.66666667E-01
-2.50000000E-01 8.33333333E-02 2.50000000E-01
-1.66666667E-01 8.33333333E-02 3.33333333E-01
-8.33333333E-02 8.33333333E-02 4.16666667E-01
-2.50000000E-01 1.66666667E-01 1.66666667E-01
-1.66666667E-01 1.66666667E-01 2.50000000E-01
-8.33333333E-02 1.66666667E-01 3.33333333E-01
-8.33333333E-02 2.50000000E-01 2.50000000E-01
3.33333333E-01 0.00000000E+00 8.33333333E-02
4.16666667E-01 0.00000000E+00 1.66666667E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-4.16666667E-01 0.00000000E+00 3.33333333E-01
-3.33333333E-01 0.00000000E+00 4.16666667E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
-1.66666667E-01 0.00000000E+00 -4.16666667E-01
-8.33333333E-02 0.00000000E+00 -3.33333333E-01
4.16666667E-01 8.33333333E-02 8.33333333E-02
5.00000000E-01 8.33333333E-02 1.66666667E-01
-4.16666667E-01 8.33333333E-02 2.50000000E-01
-3.33333333E-01 8.33333333E-02 3.33333333E-01
-2.50000000E-01 8.33333333E-02 4.16666667E-01
-1.66666667E-01 8.33333333E-02 5.00000000E-01
-8.33333333E-02 8.33333333E-02 -4.16666667E-01
-4.16666667E-01 1.66666667E-01 1.66666667E-01
-3.33333333E-01 1.66666667E-01 2.50000000E-01
-2.50000000E-01 1.66666667E-01 3.33333333E-01
-1.66666667E-01 1.66666667E-01 4.16666667E-01
-8.33333333E-02 1.66666667E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
kpt3 -8.33333333E-02 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-1.66666667E-01 0.00000000E+00 8.33333333E-02
-8.33333333E-02 0.00000000E+00 1.66666667E-01
-8.33333333E-02 8.33333333E-02 8.33333333E-02
-4.16666667E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 8.33333333E-02
-2.50000000E-01 0.00000000E+00 1.66666667E-01
-1.66666667E-01 0.00000000E+00 2.50000000E-01
-8.33333333E-02 0.00000000E+00 3.33333333E-01
-2.50000000E-01 8.33333333E-02 8.33333333E-02
-1.66666667E-01 8.33333333E-02 1.66666667E-01
-8.33333333E-02 8.33333333E-02 2.50000000E-01
-8.33333333E-02 1.66666667E-01 1.66666667E-01
5.00000000E-01 0.00000000E+00 8.33333333E-02
-4.16666667E-01 0.00000000E+00 1.66666667E-01
-3.33333333E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 3.33333333E-01
-1.66666667E-01 0.00000000E+00 4.16666667E-01
-8.33333333E-02 0.00000000E+00 5.00000000E-01
-4.16666667E-01 8.33333333E-02 8.33333333E-02
-3.33333333E-01 8.33333333E-02 1.66666667E-01
-2.50000000E-01 8.33333333E-02 2.50000000E-01
-1.66666667E-01 8.33333333E-02 3.33333333E-01
-8.33333333E-02 8.33333333E-02 4.16666667E-01
-2.50000000E-01 1.66666667E-01 1.66666667E-01
-1.66666667E-01 1.66666667E-01 2.50000000E-01
-8.33333333E-02 1.66666667E-01 3.33333333E-01
-8.33333333E-02 2.50000000E-01 2.50000000E-01
3.33333333E-01 0.00000000E+00 8.33333333E-02
4.16666667E-01 0.00000000E+00 1.66666667E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-4.16666667E-01 0.00000000E+00 3.33333333E-01
-3.33333333E-01 0.00000000E+00 4.16666667E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
-1.66666667E-01 0.00000000E+00 -4.16666667E-01
-8.33333333E-02 0.00000000E+00 -3.33333333E-01
4.16666667E-01 8.33333333E-02 8.33333333E-02
5.00000000E-01 8.33333333E-02 1.66666667E-01
-4.16666667E-01 8.33333333E-02 2.50000000E-01
-3.33333333E-01 8.33333333E-02 3.33333333E-01
-2.50000000E-01 8.33333333E-02 4.16666667E-01
-1.66666667E-01 8.33333333E-02 5.00000000E-01
-8.33333333E-02 8.33333333E-02 -4.16666667E-01
-4.16666667E-01 1.66666667E-01 1.66666667E-01
-3.33333333E-01 1.66666667E-01 2.50000000E-01
-2.50000000E-01 1.66666667E-01 3.33333333E-01
-1.66666667E-01 1.66666667E-01 4.16666667E-01
-8.33333333E-02 1.66666667E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
outvar_i_n : Printing only first 50 k-points.
kptrlatt1 6 -6 6 -6 6 6 -6 -6 6
kptrlatt2 6 -6 6 6 6 -6 -6 6 6
kptrlatt3 6 -6 6 6 6 -6 -6 6 6
kptrlen 6.17122345E+01
P mkmem1 28
P mkmem2 126
P mkmem3 126
natom 2
nband1 4
nband2 4
nband3 4
ndtset 3
ngfft 16 16 16
nkpt1 28
nkpt2 126
nkpt3 126
nstep 8
nsym1 24
nsym2 4
nsym3 4
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000
occ2 2.000000 2.000000 2.000000 2.000000
occ3 2.000000 2.000000 2.000000 2.000000
prtden 0
prteig 0
prtwf 0
rprim1 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
rprim2 0.0000000000E+00 7.1064231509E-01 7.1064231509E-01
7.0710678119E-01 3.5355339060E-03 7.0710678119E-01
7.0710678119E-01 7.0710678119E-01 3.5355339060E-03
rprim3 0.0000000000E+00 7.0357124728E-01 7.0357124728E-01
7.0710678119E-01 -3.5355339060E-03 7.0710678119E-01
7.0710678119E-01 7.0710678119E-01 -3.5355339060E-03
shiftk1 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk2 5.00000000E-01 -5.00000000E-01 5.00000000E-01
shiftk3 5.00000000E-01 -5.00000000E-01 5.00000000E-01
spgroup1 216
spgroup2 44
spgroup3 44
strten1 2.0949188185E-10 2.0949188196E-10 2.0949188196E-10
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 -4.0026168408E-07 -1.8584335919E-07 -1.8584335919E-07
3.2724603390E-05 -3.6271782449E-15 -3.6271361344E-15
strten3 -4.0038277130E-07 -1.8594599024E-07 -1.8594599024E-07
-3.2724631552E-05 -2.2329157809E-15 -2.2328891609E-15
symafm1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1
symafm2 1 1 1 1
symafm3 1 1 1 1
symrel1 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
symrel2 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 -1 1 0 -1 0 1
symrel3 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 -1 1 0 -1 0 1
tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
toldfe 1.00000000E-15 Hartree
tolsym 1.00000000E-08
typat 1 2
wtk1 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
wtk2 0.00463 0.00463 0.00926 0.00926 0.00463 0.00463
0.00926 0.00926 0.00926 0.00926 0.00463 0.00926
0.00926 0.00463 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00463 0.00926 0.00926 0.00926
0.00926 0.00463 0.00926 0.00926 0.00463 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00463 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00463 0.00926 0.00926 0.00926
0.00926 0.00463
wtk3 0.00463 0.00463 0.00926 0.00926 0.00463 0.00463
0.00926 0.00926 0.00926 0.00926 0.00463 0.00926
0.00926 0.00463 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00463 0.00926 0.00926 0.00926
0.00926 0.00463 0.00926 0.00926 0.00463 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00463 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00463 0.00926 0.00926 0.00926
0.00926 0.00463
outvars : Printing only first 50 k-points.
xangst1 1.3606961663E+00 1.3606961663E+00 1.3606961663E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xangst2 1.3606961663E+00 1.3674996472E+00 1.3674996472E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xangst3 1.3606961663E+00 1.3538926855E+00 1.3538926855E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart1 2.5713431044E+00 2.5713431044E+00 2.5713431044E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart2 2.5713431044E+00 2.5841998200E+00 2.5841998200E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart3 2.5713431044E+00 2.5584863889E+00 2.5584863889E+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
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- Timing analysis has been suppressed with timopt=0
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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
-
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