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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 19h10 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v5_t78/t78.abi
- output file -> t78.abo
- root for input files -> t78i
- root for output files -> t78o
DATASET 1 : space group R-3 (#148); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 10 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 6 n1xccc = 2501 ntypat = 3
occopt = 1 xclevel = 1
- mband = 32 mffmem = 1 mkmem = 6
mpw = 244 nfft = 4096 nkpt = 6
================================================================================
P This job should need less than 3.262 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.717 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 2 : space group R-3 c (#167); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 10 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 2501 ntypat = 3
occopt = 1 xclevel = 1
- mband = 32 mffmem = 1 mkmem = 5
mpw = 244 nfft = 4096 nkpt = 5
================================================================================
P This job should need less than 3.131 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.598 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 3 : space group R-3 c (#167); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 10 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 2501 ntypat = 3
occopt = 1 xclevel = 1
- mband = 32 mffmem = 1 mkmem = 5
mpw = 244 nfft = 4096 nkpt = 5
================================================================================
P This job should need less than 3.131 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.598 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.2000000000E+01 1.2000000000E+01 1.2000000000E+01 Bohr
amu 5.58470000E+01 1.20110000E+01 1.59994000E+01
ecut 2.00000000E+00 Hartree
- fftalg 512
jdtset 1 2 3
kpt1 0.00000000E+00 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
kpt2 0.00000000E+00 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
kpt3 0.00000000E+00 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
kptrlatt -2 2 2 2 -2 2 2 2 -2
kptrlen 4.15692194E+01
P mkmem1 6
P mkmem2 5
P mkmem3 5
natom 10
nband1 32
nband2 32
nband3 32
ndtset 3
ngfft 16 16 16
nkpt1 6
nkpt2 5
nkpt3 5
nline 1
nstep 2
nsym1 6
nsym2 12
nsym3 12
ntypat 3
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup1 148
spgroup2 167
spgroup3 167
symafm1 1 1 1 1 1 1
symafm2 1 1 1 1 1 1 1 1 1 1
1 1
symafm3 1 1 1 1 1 1 1 1 1 1
1 1
symrel1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
symrel2 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
symrel3 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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
tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
tolsym1 1.00000000E-05
tolsym2 1.00000000E-02
tolsym3 1.00000000E-05
tolwfr 1.00000000E-08
typat 1 1 2 2 3 3 3 3 3 3
wtk1 0.18750 0.18750 0.18750 0.18750 0.06250 0.18750
wtk2 0.18750 0.37500 0.18750 0.06250 0.18750
wtk3 0.18750 0.37500 0.18750 0.06250 0.18750
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.1750632515E+00 3.1750632515E+00 3.1750632515E+00
1.5870180974E+00 1.5870180974E+00 1.5870180974E+00
4.7631084057E+00 4.7631084057E+00 4.7631084057E+00
-1.2422930282E-01 3.3011067664E+00 1.5840191993E+00
3.3011067664E+00 1.5840191993E+00 -1.2422930282E-01
1.5840191993E+00 -1.2422930282E-01 3.3011067664E+00
1.2422930282E-01 3.0490197366E+00 4.7661073037E+00
3.0490197366E+00 4.7661073037E+00 1.2422930282E-01
4.7661073037E+00 1.2422930282E-01 3.0490197366E+00
xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.1750632515E+00 3.1750632515E+00 3.1750632515E+00
1.5875316258E+00 1.5875316258E+00 1.5875316258E+00
4.7625948773E+00 4.7625948773E+00 4.7625948773E+00
-1.2513640886E-01 3.3001996604E+00 1.5875316258E+00
3.3001996604E+00 1.5875316258E+00 -1.2513640886E-01
1.5875316258E+00 -1.2513640886E-01 3.3001996604E+00
1.2513640886E-01 3.0499268427E+00 4.7625948773E+00
3.0499268427E+00 4.7625948773E+00 1.2513640886E-01
4.7625948773E+00 1.2513640886E-01 3.0499268427E+00
xangst3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.1750632515E+00 3.1750632515E+00 3.1750632515E+00
1.5875316258E+00 1.5875316258E+00 1.5875316258E+00
-1.5875316258E+00 -1.5875316258E+00 -1.5875316258E+00
3.3490567177E+00 -1.7399346618E-01 1.5875316258E+00
1.5875316258E+00 3.3490567177E+00 -1.7399346618E-01
-1.7399346618E-01 1.5875316258E+00 3.3490567177E+00
-3.3490567177E+00 1.7399346618E-01 -1.5875316258E+00
-1.5875316258E+00 -3.3490567177E+00 1.7399346618E-01
1.7399346618E-01 -1.5875316258E+00 -3.3490567177E+00
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.0000000000E+00 6.0000000000E+00 6.0000000000E+00
2.9990295720E+00 2.9990295720E+00 2.9990295720E+00
9.0009704280E+00 9.0009704280E+00 9.0009704280E+00
-2.3475936000E-01 6.2381877240E+00 2.9933624760E+00
6.2381877240E+00 2.9933624760E+00 -2.3475936000E-01
2.9933624760E+00 -2.3475936000E-01 6.2381877240E+00
2.3475936000E-01 5.7618122760E+00 9.0066375240E+00
5.7618122760E+00 9.0066375240E+00 2.3475936000E-01
9.0066375240E+00 2.3475936000E-01 5.7618122760E+00
xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.0000000000E+00 6.0000000000E+00 6.0000000000E+00
3.0000000000E+00 3.0000000000E+00 3.0000000000E+00
9.0000000000E+00 9.0000000000E+00 9.0000000000E+00
-2.3647354200E-01 6.2364735420E+00 3.0000000000E+00
6.2364735420E+00 3.0000000000E+00 -2.3647354200E-01
3.0000000000E+00 -2.3647354200E-01 6.2364735420E+00
2.3647354200E-01 5.7635264580E+00 9.0000000000E+00
5.7635264580E+00 9.0000000000E+00 2.3647354200E-01
9.0000000000E+00 2.3647354200E-01 5.7635264580E+00
xcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.0000000000E+00 6.0000000000E+00 6.0000000000E+00
3.0000000000E+00 3.0000000000E+00 3.0000000000E+00
-3.0000000000E+00 -3.0000000000E+00 -3.0000000000E+00
6.3288000000E+00 -3.2880000000E-01 3.0000000000E+00
3.0000000000E+00 6.3288000000E+00 -3.2880000000E-01
-3.2880000000E-01 3.0000000000E+00 6.3288000000E+00
-6.3288000000E+00 3.2880000000E-01 -3.0000000000E+00
-3.0000000000E+00 -6.3288000000E+00 3.2880000000E-01
3.2880000000E-01 -3.0000000000E+00 -6.3288000000E+00
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
2.4991913100E-01 2.4991913100E-01 2.4991913100E-01
7.5008086900E-01 7.5008086900E-01 7.5008086900E-01
-1.9563280000E-02 5.1984897700E-01 2.4944687300E-01
5.1984897700E-01 2.4944687300E-01 -1.9563280000E-02
2.4944687300E-01 -1.9563280000E-02 5.1984897700E-01
1.9563280000E-02 4.8015102300E-01 7.5055312700E-01
4.8015102300E-01 7.5055312700E-01 1.9563280000E-02
7.5055312700E-01 1.9563280000E-02 4.8015102300E-01
xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
7.5000000000E-01 7.5000000000E-01 7.5000000000E-01
-1.9706128500E-02 5.1970612850E-01 2.5000000000E-01
5.1970612850E-01 2.5000000000E-01 -1.9706128500E-02
2.5000000000E-01 -1.9706128500E-02 5.1970612850E-01
1.9706128500E-02 4.8029387150E-01 7.5000000000E-01
4.8029387150E-01 7.5000000000E-01 1.9706128500E-02
7.5000000000E-01 1.9706128500E-02 4.8029387150E-01
xred3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
-2.5000000000E-01 -2.5000000000E-01 -2.5000000000E-01
5.2740000000E-01 -2.7400000000E-02 2.5000000000E-01
2.5000000000E-01 5.2740000000E-01 -2.7400000000E-02
-2.7400000000E-02 2.5000000000E-01 5.2740000000E-01
-5.2740000000E-01 2.7400000000E-02 -2.5000000000E-01
-2.5000000000E-01 -5.2740000000E-01 2.7400000000E-02
2.7400000000E-02 -2.5000000000E-01 -5.2740000000E-01
znucl 26.00000 6.00000 8.00000
================================================================================
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: 10, nkpt: 6, mband: 32, nsppol: 1, nspinor: 1, nspden: 1, mpw: 244, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 6.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000
R(2)= 0.0000000 12.0000000 0.0000000 G(2)= 0.0000000 0.0833333 0.0000000
R(3)= 0.0000000 0.0000000 12.0000000 G(3)= 0.0000000 0.0000000 0.0833333
Unit cell volume ucvol= 1.7280000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 2.000 => boxcut(ratio)= 2.09440
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/26fe.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/26fe.pspnc
- Troullier-Martins psp for element Fe Thu Oct 27 17:35:05 EDT 1994
- 26.00000 8.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.333 10.868 0 2.2918558 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.213 4.197 1 2.8345121 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 18.664 23.972 1 2.2918558 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.56404770202776 2.06158206779471 6.88331421535388 rchrg,fchrg,qchrg
pspatm : epsatm= 62.03296659
--- l ekb(1:nproj) -->
1 1.561134
2 -8.115829
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/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/6c.pspnc
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
- 6.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 10.372 24.987 1 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 15.431 21.987 0 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.83985002509544 0.99012430797080 0.51184907750884 rchrg,fchrg,qchrg
pspatm : epsatm= 0.92590353
--- l ekb(1:nproj) -->
0 4.921466
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/8o.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/8o.pspnc
- Troullier-Martins psp for element O Thu Oct 27 17:29:57 EDT 1994
- 8.00000 6.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.480 16.893 1 1.4482335 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 20.911 28.075 0 1.4482335 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.56990156784787 3.95561236318184 0.63894027514378 rchrg,fchrg,qchrg
pspatm : epsatm= 1.57752239
--- l ekb(1:nproj) -->
0 5.670783
pspatm: atomic psp has been read and splines computed
8.12297248E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 235.000 234.956
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 2, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -121.77782890719 -1.218E+02 5.153E-02 5.176E+02
ETOT 2 -126.45192376181 -4.674E+00 2.214E-02 1.082E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.77693813E-03 sigma(3 2)= -7.10419088E-04
sigma(2 2)= 7.77693813E-03 sigma(3 1)= -7.10419088E-04
sigma(3 3)= 7.77693813E-03 sigma(2 1)= -7.10419088E-04
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum residual= 2.214E-02 exceeds tolwfr= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 12.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.0000000, ]
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.7280000E+03
convergence: {deltae: -4.674E+00, res2: 1.082E+01, residm: 2.214E-02, diffor: null, }
etotal : -1.26451924E+02
entropy : 0.00000000E+00
fermie : 8.80141626E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.77693813E-03, -7.10419088E-04, -7.10419088E-04, ]
- [ -7.10419088E-04, 7.77693813E-03, -7.10419088E-04, ]
- [ -7.10419088E-04, -7.10419088E-04, 7.77693813E-03, ]
pressure_GPa: -2.2881E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Fe]
- [ 2.4992E-01, 2.4992E-01, 2.4992E-01, C]
- [ 7.5008E-01, 7.5008E-01, 7.5008E-01, C]
- [ -1.9563E-02, 5.1985E-01, 2.4945E-01, O]
- [ 5.1985E-01, 2.4945E-01, -1.9563E-02, O]
- [ 2.4945E-01, -1.9563E-02, 5.1985E-01, O]
- [ 1.9563E-02, 4.8015E-01, 7.5055E-01, O]
- [ 4.8015E-01, 7.5055E-01, 1.9563E-02, O]
- [ 7.5055E-01, 1.9563E-02, 4.8015E-01, O]
cartesian_forces: # hartree/bohr
- [ -1.66533454E-17, 4.44089210E-17, -0.00000000E+00, ]
- [ -1.66533454E-17, 4.44089210E-17, -0.00000000E+00, ]
- [ 2.08942364E-03, 2.08942364E-03, 2.08942364E-03, ]
- [ -2.08942364E-03, -2.08942364E-03, -2.08942364E-03, ]
- [ 2.95391178E+00, -2.95681051E+00, 1.03586572E-01, ]
- [ -2.95681051E+00, 1.03586572E-01, 2.95391178E+00, ]
- [ 1.03586572E-01, 2.95391178E+00, -2.95681051E+00, ]
- [ -2.95391178E+00, 2.95681051E+00, -1.03586572E-01, ]
- [ 2.95681051E+00, -1.03586572E-01, -2.95391178E+00, ]
- [ -1.03586572E-01, -2.95391178E+00, 2.95681051E+00, ]
force_length_stats: {min: 4.74287484E-17, max: 4.18079579E+00, mean: 2.50920127E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.89375639
2 2.00000 2.89005678
3 2.00000 2.21070732
4 2.00000 2.21070732
5 2.00000 3.45980548
6 2.00000 3.45980548
7 2.00000 3.45980548
8 2.00000 3.45980548
9 2.00000 3.45980548
10 2.00000 3.45980548
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 53.047E-04; max= 22.137E-03
reduced coordinates (array xred) for 10 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
0.249919131000 0.249919131000 0.249919131000
0.750080869000 0.750080869000 0.750080869000
-0.019563280000 0.519848977000 0.249446873000
0.519848977000 0.249446873000 -0.019563280000
0.249446873000 -0.019563280000 0.519848977000
0.019563280000 0.480151023000 0.750553127000
0.480151023000 0.750553127000 0.019563280000
0.750553127000 0.019563280000 0.480151023000
rms dE/dt= 2.2437E+01; max dE/dt= 3.5482E+01; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
3 -0.025073083694 -0.025073083694 -0.025073083694
4 0.025073083694 0.025073083694 0.025073083694
5 -35.446941364321 35.481726167430 -1.243038860145
6 35.481726167430 -1.243038860145 -35.446941364321
7 -1.243038860145 -35.446941364321 35.481726167430
8 35.446941364321 -35.481726167430 1.243038860145
9 -35.481726167430 1.243038860145 35.446941364321
10 1.243038860145 35.446941364321 -35.481726167430
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 3.17506325154000 3.17506325154000 3.17506325154000
3 1.58701809738982 1.58701809738982 1.58701809738982
4 4.76310840569018 4.76310840569018 4.76310840569018
5 -0.12422930281517 3.30110676644672 1.58401919934773
6 3.30110676644672 1.58401919934773 -0.12422930281517
7 1.58401919934773 -0.12422930281517 3.30110676644672
8 0.12422930281517 3.04901973663327 4.76610730373227
9 3.04901973663327 4.76610730373227 0.12422930281517
10 4.76610730373227 0.12422930281517 3.04901973663327
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 -0.00000000000000
2 -0.00000000000000 0.00000000000000 -0.00000000000000
3 0.00208942364115 0.00208942364115 0.00208942364115
4 -0.00208942364115 -0.00208942364115 -0.00208942364115
5 2.95391178036012 -2.95681051395247 0.10358657167871
6 -2.95681051395247 0.10358657167871 2.95391178036012
7 0.10358657167871 2.95391178036012 -2.95681051395247
8 -2.95391178036012 2.95681051395247 -0.10358657167871
9 2.95681051395247 -0.10358657167871 -2.95391178036012
10 -0.10358657167871 -2.95391178036012 2.95681051395247
frms,max,avg= 1.8697089E+00 2.9568105E+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
3 0.10744247451038 0.10744247451038 0.10744247451038
4 -0.10744247451038 -0.10744247451037 -0.10744247451038
5 151.89623823393478 -152.04529709589784 5.32663523472862
6 -152.04529709589784 5.32663523472862 151.89623823393478
7 5.32663523472862 151.89623823393478 -152.04529709589784
8 -151.89623823393478 152.04529709589784 -5.32663523472862
9 152.04529709589784 -5.32663523472862 -151.89623823393478
10 -5.32663523472862 -151.89623823393481 152.04529709589784
frms,max,avg= 9.6144292E+01 1.5204530E+02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 12.000000000000 12.000000000000 12.000000000000 bohr
= 6.350126503080 6.350126503080 6.350126503080 angstroms
prteigrs : about to open file t78o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.08801 Average Vxc (hartree)= -0.35124
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 32, wtk= 0.18750, kpt= 0.0000 0.0000 -0.2500 (reduced coord)
-1.27831 -1.27343 -1.26811 -1.24399 -1.21477 -1.21284 -0.44298 -0.42724
-0.39707 -0.36958 -0.12272 -0.11904 -0.11664 -0.10742 -0.10726 -0.08791
-0.07193 -0.06442 -0.04196 -0.03747 -0.02531 -0.01480 -0.00864 0.01405
0.02499 0.03209 0.04777 0.05192 0.06316 0.07018 0.10534 0.16298
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 : 3.10590632215297E+01
hartree : 8.63421885430777E+00
xc : -3.53298448418876E+01
Ewald energy : -9.37520223232539E+01
psp_core : 4.70079425664072E+00
local_psp : -5.20344354460156E+01
non_local_psp : 1.02703025168717E+01
total_energy : -1.26451923761807E+02
total_energy_eV : -3.44093183731799E+03
band_energy : -1.93708565496799E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.77693813E-03 sigma(3 2)= -7.10419088E-04
sigma(2 2)= 7.77693813E-03 sigma(3 1)= -7.10419088E-04
sigma(3 3)= 7.77693813E-03 sigma(2 1)= -7.10419088E-04
-Cartesian components of stress tensor (GPa) [Pressure= -2.2881E+02 GPa]
- sigma(1 1)= 2.28805381E+02 sigma(3 2)= -2.09012477E+01
- sigma(2 2)= 2.28805381E+02 sigma(3 1)= -2.09012477E+01
- sigma(3 3)= 2.28805381E+02 sigma(2 1)= -2.09012477E+01
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 10, nkpt: 5, mband: 32, nsppol: 1, nspinor: 1, nspden: 1, mpw: 244, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 6.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000
R(2)= 0.0000000 12.0000000 0.0000000 G(2)= 0.0000000 0.0833333 0.0000000
R(3)= 0.0000000 0.0000000 12.0000000 G(3)= 0.0000000 0.0000000 0.0833333
Unit cell volume ucvol= 1.7280000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 2.000 => boxcut(ratio)= 2.09440
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 235.000 234.956
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 2, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -121.77212294736 -1.218E+02 5.155E-02 5.173E+02
ETOT 2 -126.45455517424 -4.682E+00 2.222E-02 1.075E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.77114001E-03 sigma(3 2)= -7.05596515E-04
sigma(2 2)= 7.77114001E-03 sigma(3 1)= -7.05596515E-04
sigma(3 3)= 7.77114001E-03 sigma(2 1)= -7.05596515E-04
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum residual= 2.222E-02 exceeds tolwfr= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 12.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.0000000, ]
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.7280000E+03
convergence: {deltae: -4.682E+00, res2: 1.075E+01, residm: 2.222E-02, diffor: null, }
etotal : -1.26454555E+02
entropy : 0.00000000E+00
fermie : 8.80095554E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.77114001E-03, -7.05596515E-04, -7.05596515E-04, ]
- [ -7.05596515E-04, 7.77114001E-03, -7.05596515E-04, ]
- [ -7.05596515E-04, -7.05596515E-04, 7.77114001E-03, ]
pressure_GPa: -2.2863E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Fe]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
- [ 7.5000E-01, 7.5000E-01, 7.5000E-01, C]
- [ -1.9706E-02, 5.1971E-01, 2.5000E-01, O]
- [ 5.1971E-01, 2.5000E-01, -1.9706E-02, O]
- [ 2.5000E-01, -1.9706E-02, 5.1971E-01, O]
- [ 1.9706E-02, 4.8029E-01, 7.5000E-01, O]
- [ 4.8029E-01, 7.5000E-01, 1.9706E-02, O]
- [ 7.5000E-01, 1.9706E-02, 4.8029E-01, O]
cartesian_forces: # hartree/bohr
- [ -4.44089210E-17, -4.44089210E-17, -0.00000000E+00, ]
- [ -4.44089210E-17, -4.44089210E-17, -0.00000000E+00, ]
- [ -4.44089210E-17, -4.44089210E-17, -0.00000000E+00, ]
- [ -4.44089210E-17, -4.44089210E-17, -1.75302423E-31, ]
- [ 2.95622736E+00, -2.95622736E+00, -0.00000000E+00, ]
- [ -2.95622736E+00, -4.44089210E-17, 2.95622736E+00, ]
- [ -4.44089210E-17, 2.95622736E+00, -2.95622736E+00, ]
- [ -2.95622736E+00, 2.95622736E+00, -0.00000000E+00, ]
- [ 2.95622736E+00, -4.44089210E-17, -2.95622736E+00, ]
- [ -4.44089210E-17, -2.95622736E+00, 2.95622736E+00, ]
force_length_stats: {min: 6.28036983E-17, max: 4.18073682E+00, mean: 2.50844209E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.89411733
2 2.00000 2.89411733
3 2.00000 2.20946282
4 2.00000 2.20946282
5 2.00000 3.46065392
6 2.00000 3.46065392
7 2.00000 3.46065392
8 2.00000 3.46065392
9 2.00000 3.46065392
10 2.00000 3.46065392
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 53.379E-04; max= 22.216E-03
reduced coordinates (array xred) for 10 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
0.250000000000 0.250000000000 0.250000000000
0.750000000000 0.750000000000 0.750000000000
-0.019706128500 0.519706128500 0.250000000000
0.519706128500 0.250000000000 -0.019706128500
0.250000000000 -0.019706128500 0.519706128500
0.019706128500 0.480293871500 0.750000000000
0.480293871500 0.750000000000 0.019706128500
0.750000000000 0.019706128500 0.480293871500
rms dE/dt= 2.2436E+01; max dE/dt= 3.5475E+01; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
3 -0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 -0.000000000000 0.000000000000
5 -35.474728300545 35.474728300545 0.000000000000
6 35.474728300545 0.000000000000 -35.474728300545
7 0.000000000000 -35.474728300545 35.474728300545
8 35.474728300545 -35.474728300545 0.000000000000
9 -35.474728300545 0.000000000000 35.474728300545
10 0.000000000000 35.474728300545 -35.474728300545
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 3.17506325154000 3.17506325154000 3.17506325154000
3 1.58753162577000 1.58753162577000 1.58753162577000
4 4.76259487731000 4.76259487731000 4.76259487731000
5 -0.12513640886095 3.30019966040095 1.58753162577000
6 3.30019966040095 1.58753162577000 -0.12513640886095
7 1.58753162577000 -0.12513640886095 3.30019966040095
8 0.12513640886095 3.04992684267905 4.76259487731000
9 3.04992684267905 4.76259487731000 0.12513640886095
10 4.76259487731000 0.12513640886095 3.04992684267905
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
5 2.95622735837871 -2.95622735837871 -0.00000000000000
6 -2.95622735837871 -0.00000000000000 2.95622735837871
7 -0.00000000000000 2.95622735837871 -2.95622735837871
8 -2.95622735837871 2.95622735837871 -0.00000000000000
9 2.95622735837871 -0.00000000000000 -2.95622735837871
10 -0.00000000000000 -2.95622735837871 2.95622735837871
frms,max,avg= 1.8696823E+00 2.9562274E+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
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
5 152.01531003313329 -152.01531003313329 -0.00000000000000
6 -152.01531003313329 -0.00000000000000 152.01531003313332
7 -0.00000000000000 152.01531003313332 -152.01531003313332
8 -152.01531003313329 152.01531003313332 -0.00000000000000
9 152.01531003313332 -0.00000000000000 -152.01531003313332
10 -0.00000000000000 -152.01531003313332 152.01531003313332
frms,max,avg= 9.6142924E+01 1.5201531E+02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 12.000000000000 12.000000000000 12.000000000000 bohr
= 6.350126503080 6.350126503080 6.350126503080 angstroms
prteigrs : about to open file t78o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.08801 Average Vxc (hartree)= -0.35120
Eigenvalues (hartree) for nkpt= 5 k points:
kpt# 1, nband= 32, wtk= 0.18750, kpt= 0.0000 0.0000 -0.2500 (reduced coord)
-1.27817 -1.27327 -1.26792 -1.24381 -1.21460 -1.21269 -0.44352 -0.42782
-0.39772 -0.37021 -0.12287 -0.11919 -0.11661 -0.10766 -0.10734 -0.08803
-0.07211 -0.06479 -0.04194 -0.03767 -0.02548 -0.01461 -0.00869 0.01431
0.02502 0.03207 0.04790 0.05206 0.06327 0.07016 0.10541 0.16263
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 : 3.10707741693362E+01
hartree : 8.64025243231767E+00
xc : -3.53350137393235E+01
Ewald energy : -9.37522151301522E+01
psp_core : 4.70079425664072E+00
local_psp : -5.20516061251044E+01
non_local_psp : 1.02724589620407E+01
total_energy : -1.26454555174245E+02
total_energy_eV : -3.44100344169192E+03
band_energy : -1.93760618137688E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.77114001E-03 sigma(3 2)= -7.05596515E-04
sigma(2 2)= 7.77114001E-03 sigma(3 1)= -7.05596515E-04
sigma(3 3)= 7.77114001E-03 sigma(2 1)= -7.05596515E-04
-Cartesian components of stress tensor (GPa) [Pressure= -2.2863E+02 GPa]
- sigma(1 1)= 2.28634794E+02 sigma(3 2)= -2.07593627E+01
- sigma(2 2)= 2.28634794E+02 sigma(3 1)= -2.07593627E+01
- sigma(3 3)= 2.28634794E+02 sigma(2 1)= -2.07593627E+01
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 10, nkpt: 5, mband: 32, nsppol: 1, nspinor: 1, nspden: 1, mpw: 244, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 6.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000
R(2)= 0.0000000 12.0000000 0.0000000 G(2)= 0.0000000 0.0833333 0.0000000
R(3)= 0.0000000 0.0000000 12.0000000 G(3)= 0.0000000 0.0000000 0.0833333
Unit cell volume ucvol= 1.7280000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 2.000 => boxcut(ratio)= 2.09440
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 235.000 234.956
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 2, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -119.75994337694 -1.198E+02 6.266E-02 5.238E+02
ETOT 2 -124.42813980859 -4.668E+00 1.992E-02 1.140E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.49846357E-03 sigma(3 2)= -1.91563037E-04
sigma(2 2)= 8.49846357E-03 sigma(3 1)= -1.91563037E-04
sigma(3 3)= 8.49846357E-03 sigma(2 1)= -1.91563037E-04
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum residual= 1.992E-02 exceeds tolwfr= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 12.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.0000000, ]
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.7280000E+03
convergence: {deltae: -4.668E+00, res2: 1.140E+01, residm: 1.992E-02, diffor: null, }
etotal : -1.24428140E+02
entropy : 0.00000000E+00
fermie : 8.72904374E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 8.49846357E-03, -1.91563037E-04, -1.91563037E-04, ]
- [ -1.91563037E-04, 8.49846357E-03, -1.91563037E-04, ]
- [ -1.91563037E-04, -1.91563037E-04, 8.49846357E-03, ]
pressure_GPa: -2.5003E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Fe]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
- [ -2.5000E-01, -2.5000E-01, -2.5000E-01, C]
- [ 5.2740E-01, -2.7400E-02, 2.5000E-01, O]
- [ 2.5000E-01, 5.2740E-01, -2.7400E-02, O]
- [ -2.7400E-02, 2.5000E-01, 5.2740E-01, O]
- [ -5.2740E-01, 2.7400E-02, -2.5000E-01, O]
- [ -2.5000E-01, -5.2740E-01, 2.7400E-02, O]
- [ 2.7400E-02, -2.5000E-01, -5.2740E-01, O]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -1.09564015E-32, -0.00000000E+00, ]
- [ -0.00000000E+00, -1.09564015E-32, -0.00000000E+00, ]
- [ -0.00000000E+00, -1.09564015E-32, -0.00000000E+00, ]
- [ 1.75302423E-31, -1.09564015E-32, -0.00000000E+00, ]
- [ -7.99371356E-01, 7.99371356E-01, -0.00000000E+00, ]
- [ -0.00000000E+00, -7.99371356E-01, 7.99371356E-01, ]
- [ 7.99371356E-01, -1.42433219E-31, -7.99371356E-01, ]
- [ 7.99371356E-01, -7.99371356E-01, -0.00000000E+00, ]
- [ -0.00000000E+00, 7.99371356E-01, -7.99371356E-01, ]
- [ -7.99371356E-01, 9.86076132E-32, 7.99371356E-01, ]
force_length_stats: {min: 1.09564015E-32, max: 1.13048181E+00, mean: 6.78289088E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.90526730
2 2.00000 2.90526730
3 2.00000 2.16162380
4 2.00000 2.16162380
5 2.00000 3.37757855
6 2.00000 3.37757855
7 2.00000 3.37757855
8 2.00000 3.37757855
9 2.00000 3.37757855
10 2.00000 3.37757855
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 52.076E-04; max= 19.916E-03
reduced coordinates (array xred) for 10 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
0.250000000000 0.250000000000 0.250000000000
-0.250000000000 -0.250000000000 -0.250000000000
0.527400000000 -0.027400000000 0.250000000000
0.250000000000 0.527400000000 -0.027400000000
-0.027400000000 0.250000000000 0.527400000000
-0.527400000000 0.027400000000 -0.250000000000
-0.250000000000 -0.527400000000 0.027400000000
0.027400000000 -0.250000000000 -0.527400000000
rms dE/dt= 6.0668E+00; max dE/dt= 9.5925E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 0.000000000000
4 -0.000000000000 0.000000000000 0.000000000000
5 9.592456270257 -9.592456270257 0.000000000000
6 0.000000000000 9.592456270257 -9.592456270257
7 -9.592456270257 0.000000000000 9.592456270257
8 -9.592456270257 9.592456270257 0.000000000000
9 0.000000000000 -9.592456270257 9.592456270257
10 9.592456270257 -0.000000000000 -9.592456270257
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 3.17506325154000 3.17506325154000 3.17506325154000
3 1.58753162577000 1.58753162577000 1.58753162577000
4 -1.58753162577000 -1.58753162577000 -1.58753162577000
5 3.34905671772439 -0.17399346618439 1.58753162577000
6 1.58753162577000 3.34905671772439 -0.17399346618439
7 -0.17399346618439 1.58753162577000 3.34905671772439
8 -3.34905671772439 0.17399346618439 -1.58753162577000
9 -1.58753162577000 -3.34905671772439 0.17399346618439
10 0.17399346618439 -1.58753162577000 -3.34905671772439
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
4 0.00000000000000 -0.00000000000000 -0.00000000000000
5 -0.79937135585472 0.79937135585472 -0.00000000000000
6 -0.00000000000000 -0.79937135585472 0.79937135585472
7 0.79937135585472 -0.00000000000000 -0.79937135585472
8 0.79937135585472 -0.79937135585472 -0.00000000000000
9 -0.00000000000000 0.79937135585472 -0.79937135585472
10 -0.79937135585472 0.00000000000000 0.79937135585472
frms,max,avg= 5.0556684E-01 7.9937136E-01 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
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
4 0.00000000000000 -0.00000000000000 -0.00000000000000
5 -41.10532437481562 41.10532437481562 -0.00000000000000
6 -0.00000000000000 -41.10532437481563 41.10532437481562
7 41.10532437481563 -0.00000000000000 -41.10532437481562
8 41.10532437481562 -41.10532437481562 -0.00000000000000
9 -0.00000000000000 41.10532437481563 -41.10532437481562
10 -41.10532437481563 0.00000000000000 41.10532437481562
frms,max,avg= 2.5997290E+01 4.1105324E+01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 12.000000000000 12.000000000000 12.000000000000 bohr
= 6.350126503080 6.350126503080 6.350126503080 angstroms
prteigrs : about to open file t78o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.08729 Average Vxc (hartree)= -0.35155
Eigenvalues (hartree) for nkpt= 5 k points:
kpt# 1, nband= 32, wtk= 0.18750, kpt= 0.0000 0.0000 -0.2500 (reduced coord)
-1.26749 -1.26199 -1.25961 -1.24060 -1.21283 -1.21114 -0.43982 -0.42472
-0.39091 -0.36403 -0.12264 -0.11840 -0.11754 -0.10776 -0.10665 -0.08686
-0.06951 -0.06240 -0.04127 -0.03579 -0.02219 -0.01701 -0.00180 0.01368
0.02367 0.03849 0.04097 0.05253 0.06138 0.08729 0.11597 0.15162
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 : 3.09582015286015E+01
hartree : 8.34721620782367E+00
xc : -3.32876217821368E+01
Ewald energy : -9.41126246662655E+01
psp_core : 4.70079425664072E+00
local_psp : -5.12943542025234E+01
non_local_psp : 1.02602488492711E+01
total_energy : -1.24428139808589E+02
total_energy_eV : -3.38586187531725E+03
band_energy : -1.92271332202151E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.49846357E-03 sigma(3 2)= -1.91563037E-04
sigma(2 2)= 8.49846357E-03 sigma(3 1)= -1.91563037E-04
sigma(3 3)= 8.49846357E-03 sigma(2 1)= -1.91563037E-04
-Cartesian components of stress tensor (GPa) [Pressure= -2.5003E+02 GPa]
- sigma(1 1)= 2.50033388E+02 sigma(3 2)= -5.63597817E+00
- sigma(2 2)= 2.50033388E+02 sigma(3 1)= -5.63597817E+00
- sigma(3 3)= 2.50033388E+02 sigma(2 1)= -5.63597817E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.2000000000E+01 1.2000000000E+01 1.2000000000E+01 Bohr
amu 5.58470000E+01 1.20110000E+01 1.59994000E+01
ecut 2.00000000E+00 Hartree
etotal1 -1.2645192376E+02
etotal2 -1.2645455517E+02
etotal3 -1.2442813981E+02
fcart1 -1.6653345369E-17 4.4408920985E-17 -0.0000000000E+00
-1.6653345369E-17 4.4408920985E-17 -0.0000000000E+00
2.0894236411E-03 2.0894236411E-03 2.0894236411E-03
-2.0894236411E-03 -2.0894236411E-03 -2.0894236411E-03
2.9539117804E+00 -2.9568105140E+00 1.0358657168E-01
-2.9568105140E+00 1.0358657168E-01 2.9539117804E+00
1.0358657168E-01 2.9539117804E+00 -2.9568105140E+00
-2.9539117804E+00 2.9568105140E+00 -1.0358657168E-01
2.9568105140E+00 -1.0358657168E-01 -2.9539117804E+00
-1.0358657168E-01 -2.9539117804E+00 2.9568105140E+00
fcart2 -4.4408920985E-17 -4.4408920985E-17 -0.0000000000E+00
-4.4408920985E-17 -4.4408920985E-17 -0.0000000000E+00
-4.4408920985E-17 -4.4408920985E-17 -0.0000000000E+00
-4.4408920985E-17 -4.4408920985E-17 -1.7530242338E-31
2.9562273584E+00 -2.9562273584E+00 -0.0000000000E+00
-2.9562273584E+00 -4.4408920985E-17 2.9562273584E+00
-4.4408920985E-17 2.9562273584E+00 -2.9562273584E+00
-2.9562273584E+00 2.9562273584E+00 -0.0000000000E+00
2.9562273584E+00 -4.4408920985E-17 -2.9562273584E+00
-4.4408920985E-17 -2.9562273584E+00 2.9562273584E+00
fcart3 -0.0000000000E+00 -1.0956401461E-32 -0.0000000000E+00
-0.0000000000E+00 -1.0956401461E-32 -0.0000000000E+00
-0.0000000000E+00 -1.0956401461E-32 -0.0000000000E+00
1.7530242338E-31 -1.0956401461E-32 -0.0000000000E+00
-7.9937135585E-01 7.9937135585E-01 -0.0000000000E+00
-0.0000000000E+00 -7.9937135585E-01 7.9937135585E-01
7.9937135585E-01 -1.4243321900E-31 -7.9937135585E-01
7.9937135585E-01 -7.9937135585E-01 -0.0000000000E+00
-0.0000000000E+00 7.9937135585E-01 -7.9937135585E-01
-7.9937135585E-01 9.8607613153E-32 7.9937135585E-01
- fftalg 512
jdtset 1 2 3
kpt1 0.00000000E+00 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
kpt2 0.00000000E+00 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
kpt3 0.00000000E+00 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
kptrlatt -2 2 2 2 -2 2 2 2 -2
kptrlen 4.15692194E+01
P mkmem1 6
P mkmem2 5
P mkmem3 5
natom 10
nband1 32
nband2 32
nband3 32
ndtset 3
ngfft 16 16 16
nkpt1 6
nkpt2 5
nkpt3 5
nline 1
nstep 2
nsym1 6
nsym2 12
nsym3 12
ntypat 3
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup1 148
spgroup2 167
spgroup3 167
strten1 7.7769381326E-03 7.7769381326E-03 7.7769381326E-03
-7.1041908759E-04 -7.1041908759E-04 -7.1041908759E-04
strten2 7.7711400096E-03 7.7711400096E-03 7.7711400096E-03
-7.0559651518E-04 -7.0559651518E-04 -7.0559651518E-04
strten3 8.4984635694E-03 8.4984635694E-03 8.4984635694E-03
-1.9156303656E-04 -1.9156303656E-04 -1.9156303656E-04
symafm1 1 1 1 1 1 1
symafm2 1 1 1 1 1 1 1 1 1 1
1 1
symafm3 1 1 1 1 1 1 1 1 1 1
1 1
symrel1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
symrel2 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
symrel3 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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
tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
tolsym1 1.00000000E-05
tolsym2 1.00000000E-02
tolsym3 1.00000000E-05
tolwfr 1.00000000E-08
typat 1 1 2 2 3 3 3 3 3 3
wtk1 0.18750 0.18750 0.18750 0.18750 0.06250 0.18750
wtk2 0.18750 0.37500 0.18750 0.06250 0.18750
wtk3 0.18750 0.37500 0.18750 0.06250 0.18750
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.1750632515E+00 3.1750632515E+00 3.1750632515E+00
1.5870180974E+00 1.5870180974E+00 1.5870180974E+00
4.7631084057E+00 4.7631084057E+00 4.7631084057E+00
-1.2422930282E-01 3.3011067664E+00 1.5840191993E+00
3.3011067664E+00 1.5840191993E+00 -1.2422930282E-01
1.5840191993E+00 -1.2422930282E-01 3.3011067664E+00
1.2422930282E-01 3.0490197366E+00 4.7661073037E+00
3.0490197366E+00 4.7661073037E+00 1.2422930282E-01
4.7661073037E+00 1.2422930282E-01 3.0490197366E+00
xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.1750632515E+00 3.1750632515E+00 3.1750632515E+00
1.5875316258E+00 1.5875316258E+00 1.5875316258E+00
4.7625948773E+00 4.7625948773E+00 4.7625948773E+00
-1.2513640886E-01 3.3001996604E+00 1.5875316258E+00
3.3001996604E+00 1.5875316258E+00 -1.2513640886E-01
1.5875316258E+00 -1.2513640886E-01 3.3001996604E+00
1.2513640886E-01 3.0499268427E+00 4.7625948773E+00
3.0499268427E+00 4.7625948773E+00 1.2513640886E-01
4.7625948773E+00 1.2513640886E-01 3.0499268427E+00
xangst3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.1750632515E+00 3.1750632515E+00 3.1750632515E+00
1.5875316258E+00 1.5875316258E+00 1.5875316258E+00
-1.5875316258E+00 -1.5875316258E+00 -1.5875316258E+00
3.3490567177E+00 -1.7399346618E-01 1.5875316258E+00
1.5875316258E+00 3.3490567177E+00 -1.7399346618E-01
-1.7399346618E-01 1.5875316258E+00 3.3490567177E+00
-3.3490567177E+00 1.7399346618E-01 -1.5875316258E+00
-1.5875316258E+00 -3.3490567177E+00 1.7399346618E-01
1.7399346618E-01 -1.5875316258E+00 -3.3490567177E+00
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.0000000000E+00 6.0000000000E+00 6.0000000000E+00
2.9990295720E+00 2.9990295720E+00 2.9990295720E+00
9.0009704280E+00 9.0009704280E+00 9.0009704280E+00
-2.3475936000E-01 6.2381877240E+00 2.9933624760E+00
6.2381877240E+00 2.9933624760E+00 -2.3475936000E-01
2.9933624760E+00 -2.3475936000E-01 6.2381877240E+00
2.3475936000E-01 5.7618122760E+00 9.0066375240E+00
5.7618122760E+00 9.0066375240E+00 2.3475936000E-01
9.0066375240E+00 2.3475936000E-01 5.7618122760E+00
xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.0000000000E+00 6.0000000000E+00 6.0000000000E+00
3.0000000000E+00 3.0000000000E+00 3.0000000000E+00
9.0000000000E+00 9.0000000000E+00 9.0000000000E+00
-2.3647354200E-01 6.2364735420E+00 3.0000000000E+00
6.2364735420E+00 3.0000000000E+00 -2.3647354200E-01
3.0000000000E+00 -2.3647354200E-01 6.2364735420E+00
2.3647354200E-01 5.7635264580E+00 9.0000000000E+00
5.7635264580E+00 9.0000000000E+00 2.3647354200E-01
9.0000000000E+00 2.3647354200E-01 5.7635264580E+00
xcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.0000000000E+00 6.0000000000E+00 6.0000000000E+00
3.0000000000E+00 3.0000000000E+00 3.0000000000E+00
-3.0000000000E+00 -3.0000000000E+00 -3.0000000000E+00
6.3288000000E+00 -3.2880000000E-01 3.0000000000E+00
3.0000000000E+00 6.3288000000E+00 -3.2880000000E-01
-3.2880000000E-01 3.0000000000E+00 6.3288000000E+00
-6.3288000000E+00 3.2880000000E-01 -3.0000000000E+00
-3.0000000000E+00 -6.3288000000E+00 3.2880000000E-01
3.2880000000E-01 -3.0000000000E+00 -6.3288000000E+00
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
2.4991913100E-01 2.4991913100E-01 2.4991913100E-01
7.5008086900E-01 7.5008086900E-01 7.5008086900E-01
-1.9563280000E-02 5.1984897700E-01 2.4944687300E-01
5.1984897700E-01 2.4944687300E-01 -1.9563280000E-02
2.4944687300E-01 -1.9563280000E-02 5.1984897700E-01
1.9563280000E-02 4.8015102300E-01 7.5055312700E-01
4.8015102300E-01 7.5055312700E-01 1.9563280000E-02
7.5055312700E-01 1.9563280000E-02 4.8015102300E-01
xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
7.5000000000E-01 7.5000000000E-01 7.5000000000E-01
-1.9706128500E-02 5.1970612850E-01 2.5000000000E-01
5.1970612850E-01 2.5000000000E-01 -1.9706128500E-02
2.5000000000E-01 -1.9706128500E-02 5.1970612850E-01
1.9706128500E-02 4.8029387150E-01 7.5000000000E-01
4.8029387150E-01 7.5000000000E-01 1.9706128500E-02
7.5000000000E-01 1.9706128500E-02 4.8029387150E-01
xred3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
-2.5000000000E-01 -2.5000000000E-01 -2.5000000000E-01
5.2740000000E-01 -2.7400000000E-02 2.5000000000E-01
2.5000000000E-01 5.2740000000E-01 -2.7400000000E-02
-2.7400000000E-02 2.5000000000E-01 5.2740000000E-01
-5.2740000000E-01 2.7400000000E-02 -2.5000000000E-01
-2.5000000000E-01 -5.2740000000E-01 2.7400000000E-02
2.7400000000E-02 -2.5000000000E-01 -5.2740000000E-01
znucl 26.00000 6.00000 8.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 2.1 wall= 2.2
================================================================================
Calculation completed.
.Delivered 6 WARNINGs and 10 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2.1 wall= 2.2
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