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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 19h02 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/psml_t12/t12.abi
- output file -> t12.abo
- root for input files -> t12i
- root for output files -> t12o
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13_Al_atom.psml
- psxml2ab: ps_Number_of_Projectors not relativistic 4
- psxml2ab: ps_Number_of_Projectors scalar relativistic 0
- psxml2ab: ps_Projector_L 0
- psxml2ab: ps_Projector_Ekb 0.1556932920E+01
- psxml2ab: ps_Projector_L 1
- psxml2ab: ps_Projector_Ekb 0.4394082275E+00
- psxml2ab: ps_Projector_L 2
- psxml2ab: ps_Projector_Ekb -0.8914633227E+00
- psxml2ab: ps_Projector_L 3
- psxml2ab: ps_Projector_Ekb -0.3082874930E+00
- psxml2ab: ps_Number_of_Projectors SOC 0
- psxml2ab: Atomic Label: Al
- psxml2ab: Atomic Number: 13.00000
- psxml2ab: Valence charge: 3.00000
- psxml2ab: Pseudopotential generator code : ATM4.2.6
- psxml2ab: Date of pseudopotential generation: 0
- psxml2ab: Pseudopotential flavor: Troullier-Martins
- psxml2ab: Exchange-correlation functional 1 : XC_LDA_X ( 1)
- psxml2ab: Exchange-correlation functional 2 : XC_LDA_C_PZ ( 9)
- psxml2ab: Relativistically generated pseudopotential (not necessarily SOC!): no
- psxml2ab: Spin-polarized pseudopotential: no
- psxml2ab: No core corrections.
DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 5 lmnmax = 4
lnmax = 4 mgfft = 16 mpssoang = 4 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 3 xclevel = 2
- mband = 10 mffmem = 1 mkmem = 110
mpw = 188 nfft = 4096 nkpt = 110
================================================================================
P This job should need less than 5.861 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 3.158 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 5 lmnmax = 4
lnmax = 4 mgfft = 16 mpssoang = 4 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 3 xclevel = 2
- mband = 10 mffmem = 1 mkmem = 110
mpw = 190 nfft = 4096 nkpt = 110
================================================================================
P This job should need less than 5.897 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 3.191 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 3 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 5 lmnmax = 4
lnmax = 4 mgfft = 16 mpssoang = 4 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 3 xclevel = 2
- mband = 10 mffmem = 1 mkmem = 110
mpw = 193 nfft = 4096 nkpt = 110
================================================================================
P This job should need less than 5.952 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 3.241 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 --------
acell1 7.4644182249E+00 7.4644182249E+00 7.4644182249E+00 Bohr
acell2 7.5211100089E+00 7.5211100089E+00 7.5211100089E+00 Bohr
acell3 7.5778017929E+00 7.5778017929E+00 7.5778017929E+00 Bohr
amu 2.69815390E+01
dilatmx 1.10000000E+00
ecut 8.97000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
- fftalg 512
iatfix 1
iscf 5
ixc -101130
jdtset 1 2 3
kpt -5.00000000E-02 -1.00000000E-01 0.00000000E+00
-5.00000000E-02 -2.00000000E-01 0.00000000E+00
-1.00000000E-01 -1.50000000E-01 0.00000000E+00
-5.00000000E-02 -1.50000000E-01 5.00000000E-02
-5.00000000E-02 -3.00000000E-01 0.00000000E+00
-1.00000000E-01 -2.50000000E-01 0.00000000E+00
-5.00000000E-02 -2.50000000E-01 5.00000000E-02
-1.50000000E-01 -2.00000000E-01 0.00000000E+00
-1.00000000E-01 -2.00000000E-01 5.00000000E-02
-5.00000000E-02 -2.00000000E-01 1.00000000E-01
-5.00000000E-02 -4.00000000E-01 0.00000000E+00
-1.00000000E-01 -3.50000000E-01 0.00000000E+00
-5.00000000E-02 -3.50000000E-01 5.00000000E-02
-1.50000000E-01 -3.00000000E-01 0.00000000E+00
-1.00000000E-01 -3.00000000E-01 5.00000000E-02
-5.00000000E-02 -3.00000000E-01 1.00000000E-01
-2.00000000E-01 -2.50000000E-01 0.00000000E+00
-1.50000000E-01 -2.50000000E-01 5.00000000E-02
-1.00000000E-01 -2.50000000E-01 1.00000000E-01
-5.00000000E-02 -2.50000000E-01 1.50000000E-01
-5.00000000E-02 5.00000000E-01 0.00000000E+00
-1.00000000E-01 -4.50000000E-01 0.00000000E+00
-5.00000000E-02 -4.50000000E-01 5.00000000E-02
-1.50000000E-01 -4.00000000E-01 0.00000000E+00
-1.00000000E-01 -4.00000000E-01 5.00000000E-02
-5.00000000E-02 -4.00000000E-01 1.00000000E-01
-2.00000000E-01 -3.50000000E-01 0.00000000E+00
-1.50000000E-01 -3.50000000E-01 5.00000000E-02
-1.00000000E-01 -3.50000000E-01 1.00000000E-01
-5.00000000E-02 -3.50000000E-01 1.50000000E-01
-2.50000000E-01 -3.00000000E-01 0.00000000E+00
-2.00000000E-01 -3.00000000E-01 5.00000000E-02
-1.50000000E-01 -3.00000000E-01 1.00000000E-01
-1.00000000E-01 -3.00000000E-01 1.50000000E-01
-5.00000000E-02 -3.00000000E-01 2.00000000E-01
-5.00000000E-02 4.00000000E-01 0.00000000E+00
-1.00000000E-01 4.50000000E-01 0.00000000E+00
-1.50000000E-01 5.00000000E-01 0.00000000E+00
-1.00000000E-01 5.00000000E-01 5.00000000E-02
-2.00000000E-01 -4.50000000E-01 0.00000000E+00
-1.50000000E-01 -4.50000000E-01 5.00000000E-02
-1.00000000E-01 -4.50000000E-01 1.00000000E-01
-5.00000000E-02 -4.50000000E-01 1.50000000E-01
-2.50000000E-01 -4.00000000E-01 0.00000000E+00
-2.00000000E-01 -4.00000000E-01 5.00000000E-02
-1.50000000E-01 -4.00000000E-01 1.00000000E-01
-1.00000000E-01 -4.00000000E-01 1.50000000E-01
-5.00000000E-02 -4.00000000E-01 2.00000000E-01
-3.00000000E-01 -3.50000000E-01 0.00000000E+00
-2.50000000E-01 -3.50000000E-01 5.00000000E-02
outvar_i_n : Printing only first 50 k-points.
kptrlatt 10 -10 10 -10 10 10 -10 -10 10
kptrlen1 7.46441822E+01
kptrlen2 7.52111001E+01
kptrlen3 7.57780179E+01
P mkmem 110
natfix 1
natom 1
nband 10
ndtset 3
ngfft 16 16 16
nkpt 110
nsym 48
ntime 0
ntypat 1
occ 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occopt 3
prtden 0
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 225
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
toldfe 1.00000000E-08 Hartree
tolmxf 1.00000000E-05
typat 1
wtk 0.00600 0.00600 0.00600 0.01200 0.00600 0.00600
0.01200 0.00600 0.01200 0.01200 0.00600 0.00600
0.01200 0.00600 0.01200 0.01200 0.00600 0.01200
0.01200 0.01200 0.00600 0.00600 0.01200 0.00600
0.01200 0.01200 0.00600 0.01200 0.01200 0.01200
0.00600 0.01200 0.01200 0.01200 0.01200 0.00600
0.00600 0.00600 0.01200 0.00600 0.01200 0.01200
0.01200 0.00600 0.01200 0.01200 0.01200 0.01200
0.00600 0.01200
outvars : Printing only first 50 k-points.
znucl 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: 1, nkpt: 110, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 188, }
cutoff_energies: {ecut: 9.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 5, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7322091 3.7322091 G(1)= -0.1339689 0.1339689 0.1339689
R(2)= 3.7322091 0.0000000 3.7322091 G(2)= 0.1339689 -0.1339689 0.1339689
R(3)= 3.7322091 3.7322091 0.0000000 G(3)= 0.1339689 0.1339689 -0.1339689
Unit cell volume ucvol= 1.0397475E+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)= 10.854 => boxcut(ratio)= 2.04402
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13_Al_atom.psml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13_Al_atom.psml
- Al ATM4.2.6
- 13.00000 3.00000 0 znucl, zion, pspdat
9 -1009 3 -1 -1 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 1 1 1 1
psp9in : mmax, amesh, rad(mmax) = 600 1.000000E-02 5.990000E+00
pspatm : epsatm= 10.72055779
--- l ekb(1:nproj) -->
0 1.556933
1 0.439408
2 -0.891463
3 -0.308287
pspatm: atomic psp has been read and splines computed
3.21616734E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 177.640 177.609
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 5, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.1007090569221 -2.101E+00 2.345E-02 8.633E-01
ETOT 2 -2.1009955666309 -2.865E-04 1.488E-03 1.125E-02
ETOT 3 -2.1009964678755 -9.012E-07 1.507E-03 4.644E-04
ETOT 4 -2.1009962552235 2.127E-07 9.644E-04 4.000E-03
ETOT 5 -2.1009963660963 -1.109E-07 3.532E-04 3.802E-03
ETOT 6 -2.1009965348975 -1.688E-07 1.567E-04 1.986E-04
ETOT 7 -2.1009965415592 -6.662E-09 4.502E-05 1.081E-05
ETOT 8 -2.1009965416323 -7.311E-11 2.106E-05 4.635E-07
At SCF step 8, etot is converged :
for the second time, diff in etot= 7.311E-11 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.47081233E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.47081233E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.47081233E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7322091, 3.7322091, ]
- [ 3.7322091, 0.0000000, 3.7322091, ]
- [ 3.7322091, 3.7322091, 0.0000000, ]
lattice_lengths: [ 5.27814, 5.27814, 5.27814, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0397475E+02
convergence: {deltae: -7.311E-11, res2: 4.635E-07, residm: 2.106E-05, diffor: null, }
etotal : -2.10099654E+00
entropy : 0.00000000E+00
fermie : 2.06452933E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.47081233E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -3.47081233E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -3.47081233E-05, ]
pressure_GPa: 1.0211E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.90606555
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 19.152E-09; max= 21.062E-06
reduced coordinates (array xred) for 1 atoms
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
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -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
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.464418224898 7.464418224898 7.464418224898 bohr
= 3.950000000000 3.950000000000 3.950000000000 angstroms
prteigrs : about to open file t12o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.20645 Average Vxc (hartree)= -0.35051
Eigenvalues (hartree) for nkpt= 110 k points:
kpt# 1, nband= 10, wtk= 0.00600, kpt= -0.0500 -0.1000 0.0000 (reduced coord)
-0.20967 0.58535 0.62877 0.66106 0.74003 0.79603 0.81061 0.85833
0.91666 0.93422
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
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 : 8.82547660123492E-01
hartree : 4.10387473916387E-03
xc : -8.19303802111044E-01
Ewald energy : -2.76403045915788E+00
psp_core : 3.09321946553636E-01
local_psp : 6.65007302147863E-02
non_local_psp : 2.23223835512629E-01
internal : -2.09763621412522E+00
'-kT*entropy' : -3.36032750707655E-03
total_energy : -2.10099654163230E+00
total_energy_eV : -5.71710233828889E+01
band_energy : 1.13235282619035E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.47081233E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.47081233E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.47081233E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.0211E+00 GPa]
- sigma(1 1)= -1.02114807E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.02114807E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.02114807E+00 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: 1, nkpt: 110, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 190, }
cutoff_energies: {ecut: 9.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 5, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7605550 3.7605550 G(1)= -0.1329591 0.1329591 0.1329591
R(2)= 3.7605550 0.0000000 3.7605550 G(2)= 0.1329591 -0.1329591 0.1329591
R(3)= 3.7605550 3.7605550 0.0000000 G(3)= 0.1329591 0.1329591 -0.1329591
Unit cell volume ucvol= 1.0636184E+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)= 10.854 => boxcut(ratio)= 2.02861
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 181.624 181.585
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 5, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.1006439514608 -2.101E+00 2.447E-02 8.237E-01
ETOT 2 -2.1010012034338 -3.573E-04 8.943E-05 1.035E-02
ETOT 3 -2.1010020486995 -8.453E-07 2.759E-05 4.169E-04
ETOT 4 -2.1010018170298 2.317E-07 6.057E-06 3.938E-03
ETOT 5 -2.1010019390682 -1.220E-07 2.500E-06 3.668E-03
ETOT 6 -2.1010021083750 -1.693E-07 6.194E-07 2.033E-04
ETOT 7 -2.1010021152562 -6.881E-09 2.659E-07 1.097E-05
ETOT 8 -2.1010021153421 -8.585E-11 7.239E-08 4.978E-07
At SCF step 8, etot is converged :
for the second time, diff in etot= 8.585E-11 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.86978140E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.86978140E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.86978140E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7605550, 3.7605550, ]
- [ 3.7605550, 0.0000000, 3.7605550, ]
- [ 3.7605550, 3.7605550, 0.0000000, ]
lattice_lengths: [ 5.31823, 5.31823, 5.31823, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0636184E+02
convergence: {deltae: -8.585E-11, res2: 4.978E-07, residm: 7.239E-08, diffor: null, }
etotal : -2.10100212E+00
entropy : 0.00000000E+00
fermie : 1.99964060E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.86978140E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.86978140E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.86978140E-05, ]
pressure_GPa: -8.4432E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.91738829
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 69.155E-12; max= 72.388E-09
reduced coordinates (array xred) for 1 atoms
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
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -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
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.521110008885 7.521110008885 7.521110008885 bohr
= 3.980000000000 3.980000000000 3.980000000000 angstroms
prteigrs : about to open file t12o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.19996 Average Vxc (hartree)= -0.34815
Eigenvalues (hartree) for nkpt= 110 k points:
kpt# 1, nband= 10, wtk= 0.00600, kpt= -0.0500 -0.1000 0.0000 (reduced coord)
-0.21037 0.57414 0.61640 0.64947 0.72289 0.78005 0.79393 0.84393
0.90199 0.91890
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
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 : 8.69629920794940E-01
hartree : 3.93634286928705E-03
xc : -8.13589608995504E-01
Ewald energy : -2.74319605871199E+00
psp_core : 3.02379820697279E-01
local_psp : 6.04033090056402E-02
non_local_psp : 2.22861109084194E-01
internal : -2.09757516525615E+00
'-kT*entropy' : -3.42695008590504E-03
total_energy : -2.10100211534206E+00
total_energy_eV : -5.71711750512447E+01
band_energy : 1.01004749599442E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.86978140E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.86978140E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.86978140E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -8.4432E-01 GPa]
- sigma(1 1)= 8.44318696E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 8.44318696E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 8.44318696E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 1, nkpt: 110, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 193, }
cutoff_energies: {ecut: 9.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 5, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7889009 3.7889009 G(1)= -0.1319644 0.1319644 0.1319644
R(2)= 3.7889009 0.0000000 3.7889009 G(2)= 0.1319644 -0.1319644 0.1319644
R(3)= 3.7889009 3.7889009 0.0000000 G(3)= 0.1319644 0.1319644 -0.1319644
Unit cell volume ucvol= 1.0878518E+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)= 10.854 => boxcut(ratio)= 2.01344
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 185.890 185.849
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 5, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.1005484449559 -2.101E+00 3.005E-02 7.838E-01
ETOT 2 -2.1008614689389 -3.130E-04 6.964E-05 9.856E-03
ETOT 3 -2.1008623092554 -8.403E-07 2.313E-05 3.873E-04
ETOT 4 -2.1008621392698 1.700E-07 4.892E-06 3.281E-03
ETOT 5 -2.1008622240652 -8.480E-08 2.082E-06 3.110E-03
ETOT 6 -2.1008623652946 -1.412E-07 4.801E-07 2.016E-04
ETOT 7 -2.1008623716074 -6.313E-09 2.019E-07 1.058E-05
ETOT 8 -2.1008623716974 -8.999E-11 5.070E-08 5.347E-07
At SCF step 8, etot is converged :
for the second time, diff in etot= 8.999E-11 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.53914694E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.53914694E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.53914694E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7889009, 3.7889009, ]
- [ 3.7889009, 0.0000000, 3.7889009, ]
- [ 3.7889009, 3.7889009, 0.0000000, ]
lattice_lengths: [ 5.35832, 5.35832, 5.35832, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0878518E+02
convergence: {deltae: -8.999E-11, res2: 5.347E-07, residm: 5.070E-08, diffor: null, }
etotal : -2.10086237E+00
entropy : 0.00000000E+00
fermie : 1.93594123E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 8.53914694E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 8.53914694E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.53914694E-05, ]
pressure_GPa: -2.5123E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.89940694
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 49.330E-12; max= 50.702E-09
reduced coordinates (array xred) for 1 atoms
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
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -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
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.577801792871 7.577801792871 7.577801792871 bohr
= 4.010000000000 4.010000000000 4.010000000000 angstroms
prteigrs : about to open file t12o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.19359 Average Vxc (hartree)= -0.34582
Eigenvalues (hartree) for nkpt= 110 k points:
kpt# 1, nband= 10, wtk= 0.00600, kpt= -0.0500 -0.1000 0.0000 (reduced coord)
-0.21105 0.56301 0.60422 0.63812 0.70615 0.76443 0.77767 0.82963
0.88764 0.90395
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
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 : 8.57113612303484E-01
hartree : 3.79936483320898E-03
xc : -8.07980173217647E-01
Ewald energy : -2.72267339493109E+00
psp_core : 2.95643886981219E-01
local_psp : 5.41067319074994E-02
non_local_psp : 2.22620143419066E-01
internal : -2.09736982870426E+00
'-kT*entropy' : -3.49254299309418E-03
total_energy : -2.10086237169735E+00
total_energy_eV : -5.71673724332867E+01
band_energy : 8.90222121682738E-02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.53914694E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.53914694E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.53914694E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.5123E+00 GPa]
- sigma(1 1)= 2.51230334E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.51230334E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.51230334E+00 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell1 7.4644182249E+00 7.4644182249E+00 7.4644182249E+00 Bohr
acell2 7.5211100089E+00 7.5211100089E+00 7.5211100089E+00 Bohr
acell3 7.5778017929E+00 7.5778017929E+00 7.5778017929E+00 Bohr
amu 2.69815390E+01
dilatmx 1.10000000E+00
ecut 8.97000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
etotal1 -2.1009965416E+00
etotal2 -2.1010021153E+00
etotal3 -2.1008623717E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
iatfix 1
iscf 5
ixc -101130
jdtset 1 2 3
kpt -5.00000000E-02 -1.00000000E-01 0.00000000E+00
-5.00000000E-02 -2.00000000E-01 0.00000000E+00
-1.00000000E-01 -1.50000000E-01 0.00000000E+00
-5.00000000E-02 -1.50000000E-01 5.00000000E-02
-5.00000000E-02 -3.00000000E-01 0.00000000E+00
-1.00000000E-01 -2.50000000E-01 0.00000000E+00
-5.00000000E-02 -2.50000000E-01 5.00000000E-02
-1.50000000E-01 -2.00000000E-01 0.00000000E+00
-1.00000000E-01 -2.00000000E-01 5.00000000E-02
-5.00000000E-02 -2.00000000E-01 1.00000000E-01
-5.00000000E-02 -4.00000000E-01 0.00000000E+00
-1.00000000E-01 -3.50000000E-01 0.00000000E+00
-5.00000000E-02 -3.50000000E-01 5.00000000E-02
-1.50000000E-01 -3.00000000E-01 0.00000000E+00
-1.00000000E-01 -3.00000000E-01 5.00000000E-02
-5.00000000E-02 -3.00000000E-01 1.00000000E-01
-2.00000000E-01 -2.50000000E-01 0.00000000E+00
-1.50000000E-01 -2.50000000E-01 5.00000000E-02
-1.00000000E-01 -2.50000000E-01 1.00000000E-01
-5.00000000E-02 -2.50000000E-01 1.50000000E-01
-5.00000000E-02 5.00000000E-01 0.00000000E+00
-1.00000000E-01 -4.50000000E-01 0.00000000E+00
-5.00000000E-02 -4.50000000E-01 5.00000000E-02
-1.50000000E-01 -4.00000000E-01 0.00000000E+00
-1.00000000E-01 -4.00000000E-01 5.00000000E-02
-5.00000000E-02 -4.00000000E-01 1.00000000E-01
-2.00000000E-01 -3.50000000E-01 0.00000000E+00
-1.50000000E-01 -3.50000000E-01 5.00000000E-02
-1.00000000E-01 -3.50000000E-01 1.00000000E-01
-5.00000000E-02 -3.50000000E-01 1.50000000E-01
-2.50000000E-01 -3.00000000E-01 0.00000000E+00
-2.00000000E-01 -3.00000000E-01 5.00000000E-02
-1.50000000E-01 -3.00000000E-01 1.00000000E-01
-1.00000000E-01 -3.00000000E-01 1.50000000E-01
-5.00000000E-02 -3.00000000E-01 2.00000000E-01
-5.00000000E-02 4.00000000E-01 0.00000000E+00
-1.00000000E-01 4.50000000E-01 0.00000000E+00
-1.50000000E-01 5.00000000E-01 0.00000000E+00
-1.00000000E-01 5.00000000E-01 5.00000000E-02
-2.00000000E-01 -4.50000000E-01 0.00000000E+00
-1.50000000E-01 -4.50000000E-01 5.00000000E-02
-1.00000000E-01 -4.50000000E-01 1.00000000E-01
-5.00000000E-02 -4.50000000E-01 1.50000000E-01
-2.50000000E-01 -4.00000000E-01 0.00000000E+00
-2.00000000E-01 -4.00000000E-01 5.00000000E-02
-1.50000000E-01 -4.00000000E-01 1.00000000E-01
-1.00000000E-01 -4.00000000E-01 1.50000000E-01
-5.00000000E-02 -4.00000000E-01 2.00000000E-01
-3.00000000E-01 -3.50000000E-01 0.00000000E+00
-2.50000000E-01 -3.50000000E-01 5.00000000E-02
outvar_i_n : Printing only first 50 k-points.
kptrlatt 10 -10 10 -10 10 10 -10 -10 10
kptrlen1 7.46441822E+01
kptrlen2 7.52111001E+01
kptrlen3 7.57780179E+01
P mkmem 110
natfix 1
natom 1
nband 10
ndtset 3
ngfft 16 16 16
nkpt 110
nsym 48
ntime 0
ntypat 1
occ1 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000353 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000003 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.966894 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.015896 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.810818 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000001 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000113 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.009329 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000001 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000063 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.999999 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.998683 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.999973 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.329332 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.889318 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.997549 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000019 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.002736 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.206324 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.685007 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000018 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.001517 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.066665 0.000009 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.999304 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.999999 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.999901 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.999998 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.444795 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.991241 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.999816 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.999992 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000254 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.035182 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.203830 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.972017 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.998858 0.000005 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ2 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000395 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000003 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.965472 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.016919 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.815086 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000001 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000128 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.009950 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000001 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000069 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.999999 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.998563 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.999969 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.335561 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.885757 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.997345 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000022 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.002956 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.210428 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.678082 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000020 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.001601 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.067008 0.000011 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.999235 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.999999 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.999889 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.999997 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.439127 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.990634 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.999794 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.999991 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000279 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.036610 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.197683 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.970379 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.998743 0.000006 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ3 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000440 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000004 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.963868 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.017961 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.817868 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000001 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000143 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.010578 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000001 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000076 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.999999 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.998431 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.999965 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.340862 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.881944 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.997119 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000025 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.003181 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.214332 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.670445 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000023 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.001688 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.067256 0.000014 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.999160 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.999998 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.999875 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.999997 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.433388 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.989972 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.999770 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.999990 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000306 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.038013 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.190799 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.968579 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.998616 0.000008 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occopt 3
prtden 0
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 225
strten1 -3.4708123315E-05 -3.4708123315E-05 -3.4708123315E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 2.8697813994E-05 2.8697813994E-05 2.8697813994E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 8.5391469438E-05 8.5391469438E-05 8.5391469438E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
toldfe 1.00000000E-08 Hartree
tolmxf 1.00000000E-05
typat 1
wtk 0.00600 0.00600 0.00600 0.01200 0.00600 0.00600
0.01200 0.00600 0.01200 0.01200 0.00600 0.00600
0.01200 0.00600 0.01200 0.01200 0.00600 0.01200
0.01200 0.01200 0.00600 0.00600 0.01200 0.00600
0.01200 0.01200 0.00600 0.01200 0.01200 0.01200
0.00600 0.01200 0.01200 0.01200 0.01200 0.00600
0.00600 0.00600 0.01200 0.00600 0.01200 0.01200
0.01200 0.00600 0.01200 0.01200 0.01200 0.01200
0.00600 0.01200
outvars : Printing only first 50 k-points.
znucl 13.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [2] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [3] 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
-
- [4] 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:
-
- [5] 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= 12.5 wall= 12.6
================================================================================
Calculation completed.
.Delivered 1 WARNINGs and 7 COMMENTs to log file.
+Overall time at end (sec) : cpu= 12.5 wall= 12.6
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