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.Version 10.2.4.2 of ABINIT, released Nov 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 : Tue 19 Nov 2024.
- ( at 19h56 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_EOF-10.2/tests/TestBot_MPI1/v9_t57-t58-t59-t60-t61/t61.abi
- output file -> t61.abo
- root for input files -> t61i
- root for output files -> t61o
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 = -2 lmnmax = 1
lnmax = 1 mgfft = 27 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 7
mpw = 1151 nfft = 19683 nkpt = 7
================================================================================
P This job should need less than 5.787 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.231 Mbytes ; DEN or POT disk file : 0.152 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 = 7 lmnmax = 1
lnmax = 1 mgfft = 27 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 8
mpw = 1131 nfft = 19683 nkpt = 8
================================================================================
P This job should need less than 8.351 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.383 Mbytes ; DEN or POT disk file : 0.152 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 = 7 lmnmax = 1
lnmax = 1 mgfft = 27 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 29
mpw = 1151 nfft = 19683 nkpt = 29
================================================================================
P This job should need less than 12.377 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 5.095 Mbytes ; DEN or POT disk file : 0.152 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 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 6.94100000E+00 1.89984032E+01
boxcutmin 1.70000000E+00
ddb_ngqpt 2 2 2
ecut 3.50000000E+01 Hartree
eph_ngqpt_fine1 0 0 0
eph_ngqpt_fine2 8 8 8
eph_ngqpt_fine3 8 8 8
eph_phrange1 0 0
eph_phrange2 0 0
eph_phrange3 1 6
eph_task1 1
eph_task2 5
eph_task3 -4
- fftalg 512
getddb1 0
getddb2 20
getddb3 20
getden1 20
getden2 0
getden3 0
getdvdb1 0
getdvdb2 20
getdvdb3 -1
getwfk1 20
getwfk2 0
getwfk3 1
iscf1 -2
iscf2 7
iscf3 7
istwfk1 1 0 0 0 0 0 0
istwfk2 2 0 3 0 0 0 7 0
istwfk3 2 0 0 0 3 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
7 0 0 0 0 0 0 0 0
jdtset 1 2 3
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
1.25000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.25000000E-01 0.00000000E+00
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 1.25000000E-01
5.00000000E-01 2.50000000E-01 1.25000000E-01
-3.75000000E-01 2.50000000E-01 1.25000000E-01
5.00000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-2.50000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 5.00000000E-01 1.25000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kptopt1 0
kptopt2 1
kptopt3 1
kptrlatt2 4 0 0 0 4 0 0 0 4
kptrlatt3 8 0 0 0 8 0 0 0 8
kptrlen1 3.00000000E+01
kptrlen2 2.17873965E+01
kptrlen3 4.35747931E+01
P mkmem1 7
P mkmem2 8
P mkmem3 29
natom 2
nband1 10
nband2 10
nband3 10
nbdbuf1 2
nbdbuf2 0
nbdbuf3 0
ndtset 3
ngfft 27 27 27
nkpt1 7
nkpt2 8
nkpt3 29
nsym 48
ntypat 2
occ2 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 7
optdriver3 7
ph_nqpath 3
prteliash 1
prtphdos 0
rprim 0.0000000000E+00 3.8515039575E+00 3.8515039575E+00
3.8515039575E+00 0.0000000000E+00 3.8515039575E+00
3.8515039575E+00 3.8515039575E+00 0.0000000000E+00
sigma_erange1 0.00000000E+00 0.00000000E+00 Hartree
sigma_erange2 0.00000000E+00 0.00000000E+00 Hartree
sigma_erange3 7.34986508E-03 7.34986508E-03 Hartree
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
tolwfr 1.00000000E-16
tmesh 0.00000000E+00 3.00000000E+02 2.00000000E+00
typat 1 2
wtk1 0.00195 0.01563 0.01563 0.01563 0.01172 0.04688
0.02344
wtk2 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
wtk3 0.00195 0.01563 0.01563 0.01563 0.00781 0.01172
0.04688 0.04688 0.04688 0.04688 0.04688 0.02344
0.01172 0.04688 0.04688 0.04688 0.02344 0.01172
0.04688 0.02344 0.00586 0.04688 0.09375 0.04688
0.04688 0.09375 0.04688 0.02344 0.01172
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0381281131E+00 2.0381281131E+00 2.0381281131E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.8515039575E+00 3.8515039575E+00 3.8515039575E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 3.00000 9.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 7, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1151, }
cutoff_energies: {ecut: 35.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 20.
mkfilename : getden/=0, take file _DEN from output of DATASET 20.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8515040 3.8515040 G(1)= -0.1298194 0.1298194 0.1298194
R(2)= 3.8515040 0.0000000 3.8515040 G(2)= 0.1298194 -0.1298194 0.1298194
R(3)= 3.8515040 3.8515040 0.0000000 G(3)= 0.1298194 0.1298194 -0.1298194
Unit cell volume ucvol= 1.1426706E+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= 27 27 27
ecut(hartree)= 35.000 => boxcut(ratio)= 1.79502
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_EOF-10.2/tests/Pspdir/03-Li.psp
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_EOF-10.2/tests/Pspdir/03-Li.psp
- Troullier-Martins psp for element Li Thu Oct 27 17:29:06 EDT 1994
- 3.00000 1.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 2.534 6.726 1 2.4315963 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 3.283 5.836 0 2.4315963 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.44451305764117 0.01373030920382 0.17502673260160 rchrg,fchrg,qchrg
pspatm : epsatm= -1.77437869
--- l ekb(1:nproj) -->
0 1.242797
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_EOF-10.2/tests/Pspdir/09-F.psp
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_EOF-10.2/tests/Pspdir/09-F.psp
- Troullier-Martins psp for element F Thu Oct 27 17:30:08 EDT 1994
- 9.00000 7.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 6.771 17.439 1 1.3876018 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 24.372 32.350 0 1.3876018 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.49406148701180 6.36128955091623 0.66947621353748 rchrg,fchrg,qchrg
pspatm : epsatm= 1.80528525
--- l ekb(1:nproj) -->
0 6.310228
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t61o_DS20_WFK
================================================================================
prteigrs : about to open file t61o_DS1_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
1.74E-17 1.81E-17 3.00E-17 3.78E-17 8.11E-17 9.79E-17 4.91E-17 5.44E-17
3.33E-17 4.28E-17
-7.2526E-01 -7.0948E-03 -7.0948E-03 -7.0948E-03 3.0658E-01 8.4023E-01
8.4023E-01 8.4023E-01 8.6228E-01 8.6228E-01
Non-SCF case, kpt 2 ( 0.12500 0.00000 0.00000), residuals and eigenvalues=
3.79E-17 5.56E-17 4.16E-17 1.50E-17 2.23E-18 6.80E-17 4.93E-17 2.90E-17
8.69E-06 4.66E-17
-7.2272E-01 -2.3165E-02 -8.2887E-03 -8.2887E-03 3.2252E-01 7.2324E-01
7.8396E-01 7.8396E-01 9.0105E-01 9.0922E-01
Non-SCF case, kpt 3 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
6.04E-18 9.06E-17 2.08E-17 5.44E-17 1.68E-17 9.25E-18 2.92E-18 2.71E-17
1.52E-17 5.54E-18
-7.1637E-01 -5.7092E-02 -1.1248E-02 -1.1248E-02 3.5229E-01 6.2728E-01
7.1988E-01 7.1988E-01 9.4473E-01 9.7628E-01
Non-SCF case, kpt 4 ( 0.37500 0.00000 0.00000), residuals and eigenvalues=
7.10E-18 5.79E-17 4.61E-17 3.51E-17 5.32E-17 2.88E-17 1.93E-18 6.04E-17
3.66E-18 1.62E-17
-7.0969E-01 -8.7291E-02 -1.4094E-02 -1.4094E-02 3.6740E-01 5.8746E-01
6.7584E-01 6.7584E-01 1.0003E+00 1.0557E+00
Non-SCF case, kpt 5 ( 0.12500 0.12500 0.00000), residuals and eigenvalues=
2.10E-17 3.95E-17 9.53E-17 9.01E-17 7.63E-17 1.27E-17 5.91E-17 6.19E-17
4.93E-17 1.48E-15
-7.2181E-01 -2.2111E-02 -1.2617E-02 -1.2617E-02 3.2970E-01 7.6063E-01
7.6437E-01 7.6437E-01 7.7163E-01 9.8854E-01
Non-SCF case, kpt 6 ( -0.25000 0.12500 0.00000), residuals and eigenvalues=
1.66E-17 7.20E-17 1.89E-17 2.45E-17 2.03E-17 1.58E-17 4.90E-17 2.50E-17
4.43E-11 1.01E-17
-7.1218E-01 -6.8125E-02 -2.8234E-02 -1.0444E-02 3.7591E-01 5.9296E-01
6.9207E-01 6.9986E-01 9.6532E-01 9.6992E-01
Non-SCF case, kpt 7 ( -0.12500 0.12500 0.00000), residuals and eigenvalues=
8.19E-17 1.96E-17 9.18E-17 5.15E-17 9.81E-18 7.59E-17 1.78E-17 8.52E-17
1.98E-15 1.89E-13
-7.1884E-01 -3.9806E-02 -1.9174E-02 -7.6442E-03 3.4520E-01 6.6105E-01
7.2626E-01 7.5202E-01 9.0361E-01 9.1668E-01
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8515040, 3.8515040, ]
- [ 3.8515040, 0.0000000, 3.8515040, ]
- [ 3.8515040, 3.8515040, 0.0000000, ]
lattice_lengths: [ 5.44685, 5.44685, 5.44685, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1426706E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.795E-17, diffor: 0.000E+00, }
etotal : -2.52026287E+01
entropy : 0.00000000E+00
fermie : -7.09476690E-03
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Li]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, F]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.32309123
2 2.00000 7.03516123
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 41.683E-18; max= 97.949E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.03812811310319 2.03812811310319 2.03812811310319
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file t61o_DS1_EIG
Eigenvalues (hartree) for nkpt= 7 k points:
kpt# 1, nband= 10, wtk= 0.00195, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.72526 -0.00709 -0.00709 -0.00709 0.30658 0.84023 0.84023 0.84023
0.86228 0.86228
kpt# 2, nband= 10, wtk= 0.01563, kpt= 0.1250 0.0000 0.0000 (reduced coord)
-0.72272 -0.02316 -0.00829 -0.00829 0.32252 0.72324 0.78396 0.78396
0.90105 0.90922
kpt# 3, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.0000 (reduced coord)
-0.71637 -0.05709 -0.01125 -0.01125 0.35229 0.62728 0.71988 0.71988
0.94473 0.97628
kpt# 4, nband= 10, wtk= 0.01563, kpt= 0.3750 0.0000 0.0000 (reduced coord)
-0.70969 -0.08729 -0.01409 -0.01409 0.36740 0.58746 0.67584 0.67584
1.00030 1.05569
kpt# 5, nband= 10, wtk= 0.01172, kpt= 0.1250 0.1250 0.0000 (reduced coord)
-0.72181 -0.02211 -0.01262 -0.01262 0.32970 0.76063 0.76437 0.76437
0.77163 0.98854
kpt# 6, nband= 10, wtk= 0.04688, kpt= -0.2500 0.1250 0.0000 (reduced coord)
-0.71218 -0.06813 -0.02823 -0.01044 0.37591 0.59296 0.69207 0.69986
0.96532 0.96992
kpt# 7, nband= 10, wtk= 0.02344, kpt= -0.1250 0.1250 0.0000 (reduced coord)
-0.71884 -0.03981 -0.01917 -0.00764 0.34520 0.66105 0.72626 0.75202
0.90361 0.91668
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 8, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1131, }
cutoff_energies: {ecut: 35.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 7, eph_task: 5, }
...
mkfilename : getddb/=0, take file _DDB from output of DATASET 20.
mkfilename : getdvdb/=0, take file _DVDB from output of DATASET 20.
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)
- Reading DDB from file: t61o_DS20_DDB
- Reading DVDB from file: t61o_DS20_DVDB
==== Info on the Cryst% object ====
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8515040 3.8515040 G(1)= -0.1298194 0.1298194 0.1298194
R(2)= 3.8515040 0.0000000 3.8515040 G(2)= 0.1298194 -0.1298194 0.1298194
R(3)= 3.8515040 3.8515040 0.0000000 G(3)= 0.1298194 0.1298194 -0.1298194
Unit cell volume ucvol= 1.1426706E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Time-reversal symmetry is present
Reduced atomic positions [iatom, xred, symbol]:
1) 0.0000000 0.0000000 0.0000000 Li
2) 0.5000000 0.5000000 0.5000000 F
DDB file with 3 blocks has been read.
================================================================================
Dielectric Tensor and Effective Charges
anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma,
and impose the ASR on the effective charges
The violation of the charge neutrality conditions
by the effective charges is as follows :
atom electric field
displacement direction
1 1 0.004143 0.000000
1 2 0.000000 0.000000
1 3 0.000000 0.000000
2 1 0.000000 0.000000
2 2 0.004143 0.000000
2 3 -0.000000 0.000000
3 1 -0.000000 0.000000
3 2 -0.000000 0.000000
3 3 0.004143 0.000000
Effective charge tensors after
imposition of the charge neutrality (if requested by user),
and eventual restriction to some part :
atom displacement
1 1 1.040868E+00 -1.712671E-18 -1.816933E-18
1 2 -1.712671E-18 1.040868E+00 1.608409E-18
1 3 1.712671E-18 1.712671E-18 1.040868E+00
2 1 -1.040868E+00 1.712671E-18 1.816933E-18
2 2 1.712671E-18 -1.040868E+00 -1.608409E-18
2 3 -1.712671E-18 -1.712671E-18 -1.040868E+00
Now, the imaginary part of the dynamical matrix is zeroed
- Found dielectric tensor and Born effective charges in DDB file: t61o_DS20_DDB
- Cannot find quadrupole tensor in DDB file: t61o_DS20_DDB
Values initialized with zeros.
Homogeneous q point set in the B.Z.
Grid q points : 8
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00
3) 0.00000000E+00 5.00000000E-01 0.00000000E+00
4) 5.00000000E-01 5.00000000E-01 0.00000000E+00
5) 0.00000000E+00 0.00000000E+00 5.00000000E-01
6) 5.00000000E-01 0.00000000E+00 5.00000000E-01
7) 0.00000000E+00 5.00000000E-01 5.00000000E-01
8) 5.00000000E-01 5.00000000E-01 5.00000000E-01
The interatomic forces have been obtained
--------------------------------------------------------------------------------
Interpolation of the electron-phonon coupling potential
From coarse q-mesh: [2, 2, 2] to: [8, 8, 8]
Number of q-points found in input DVDB: 3
Number of q-points requiring Fourier interpolation 26
Interpolation of the electron-phonon coupling potential completed
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 29, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1151, }
cutoff_energies: {ecut: 35.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 7, eph_task: -4, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getddb/=0, take file _DDB from output of DATASET 20.
mkfilename : getdvdb/=0, take file _DVDB from output of DATASET 2.
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)
- Reading GS states from WFK file: t61o_DS1_WFK
- Reading DDB from file: t61o_DS20_DDB
- Reading DVDB from file: t61o_DS2_DVDB
==== Info on the Cryst% object ====
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8515040 3.8515040 G(1)= -0.1298194 0.1298194 0.1298194
R(2)= 3.8515040 0.0000000 3.8515040 G(2)= 0.1298194 -0.1298194 0.1298194
R(3)= 3.8515040 3.8515040 0.0000000 G(3)= 0.1298194 0.1298194 -0.1298194
Unit cell volume ucvol= 1.1426706E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Time-reversal symmetry is present
Reduced atomic positions [iatom, xred, symbol]:
1) 0.0000000 0.0000000 0.0000000 Li
2) 0.5000000 0.5000000 0.5000000 F
DDB file with 3 blocks has been read.
================================================================================
Dielectric Tensor and Effective Charges
anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma,
and impose the ASR on the effective charges
The violation of the charge neutrality conditions
by the effective charges is as follows :
atom electric field
displacement direction
1 1 0.004143 0.000000
1 2 0.000000 0.000000
1 3 0.000000 0.000000
2 1 0.000000 0.000000
2 2 0.004143 0.000000
2 3 -0.000000 0.000000
3 1 -0.000000 0.000000
3 2 -0.000000 0.000000
3 3 0.004143 0.000000
Effective charge tensors after
imposition of the charge neutrality (if requested by user),
and eventual restriction to some part :
atom displacement
1 1 1.040868E+00 -1.712671E-18 -1.816933E-18
1 2 -1.712671E-18 1.040868E+00 1.608409E-18
1 3 1.712671E-18 1.712671E-18 1.040868E+00
2 1 -1.040868E+00 1.712671E-18 1.816933E-18
2 2 1.712671E-18 -1.040868E+00 -1.608409E-18
2 3 -1.712671E-18 -1.712671E-18 -1.040868E+00
Now, the imaginary part of the dynamical matrix is zeroed
- Found dielectric tensor and Born effective charges in DDB file: t61o_DS20_DDB
- Cannot find quadrupole tensor in DDB file: t61o_DS20_DDB
Values initialized with zeros.
Homogeneous q point set in the B.Z.
Grid q points : 8
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00
3) 0.00000000E+00 5.00000000E-01 0.00000000E+00
4) 5.00000000E-01 5.00000000E-01 0.00000000E+00
5) 0.00000000E+00 0.00000000E+00 5.00000000E-01
6) 5.00000000E-01 0.00000000E+00 5.00000000E-01
7) 0.00000000E+00 5.00000000E-01 5.00000000E-01
8) 5.00000000E-01 5.00000000E-01 5.00000000E-01
The interatomic forces have been obtained
--------------------------------------------------------------------------------
=== Gaps, band edges and relative position wrt Fermi level ===
Direct band gap semiconductor
Fundamental gap: 8.536 (eV)
VBM: -0.193 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 8.342 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 8.536 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Position of CBM/VBM with respect to the Fermi level:
Notations: mu_e = Fermi level, D_v = (mu_e - VBM), D_c = (CBM - mu_e)
T(K) kT (eV) mu_e (eV) D_v (eV) D_c (eV)
0.0 0.000 7.219 7.412 1.124
300.0 0.026 7.219 7.412 1.124
Number of bands in e-ph self-energy sum: 4
From bsum_start: 2 to bsum_stop: 5
Symsigma: 1 Timrev: 1
Method for q-space integration: Tetrahedron method
Tolerance for integration weights < 1.000000E-12 1.000000E-12
eph_phwinfact: 1.10
Only the Imaginary part of Sigma will be computed.
Number of frequencies along the real axis: 0 , Step: 0.000 [eV]
Number of frequency in generalized Eliashberg functions: 841
Number of temperatures: 2 From: 0.000000E+00 to 3.000000E+02 [K]
Ab-initio q-mesh from DDB file: [2, 2, 2]
Q-mesh used for self-energy integration [ngqpt]: [8, 8, 8]
Number of q-points in the IBZ: 29
asr: 1 chneut: 1
dipdip: 1 symdynmat: 1
Number of k-points for self-energy corrections: 6
sigma_erange: 0.200 0.200 (eV)
Including all final {mk+q} states inside energy window: [-.432 8.431 ] [eV]
List of k-points for self-energy corrections:
1 1 [ 0.0000E+00, 0.0000E+00, 0.0000E+00] 2 5
2 1 [ 1.2500E-01, 0.0000E+00, 0.0000E+00] 3 4
3 1 [ 2.5000E-01, 0.0000E+00, 0.0000E+00] 3 4
4 1 [ 1.2500E-01, 1.2500E-01, 0.0000E+00] 3 4
5 1 [-2.5000E-01, 1.2500E-01, 0.0000E+00] 4 4
6 1 [-1.2500E-01, 1.2500E-01, 0.0000E+00] 4 4
=== MPI parallelism ===
P Allocating and summing bands from my_bsum_start: 2 up to my_bsum_stop: 5
P Number of CPUs for parallelism over perturbations: 1
P Number of perturbations treated by this CPU: 6
P Number of CPUs for parallelism over q-points: 1
P Number of q-points in the IBZ treated by this proc: 29 of 29
P Number of CPUs for parallelism over bands: 1
P Number of CPUs for parallelism over spins: 1
P Number of CPUs for parallelism over k-points: 1
P Number of k-point in Sigma_nk treated by this proc: 6 of 6
DVDB file contains all q-points in the IBZ --> Reading DFPT potentials from file.
================================================================================
Final results in eV.
Notations:
eKS: Kohn-Sham energy. eQP: quasi-particle energy.
eQP - eKS: Difference between the QP and the KS energy.
SE1(eKS): Real part of the self-energy computed at the KS energy, SE2 for imaginary part.
Z(eKS): Renormalization factor.
FAN: Real part of the Fan term at eKS. DW: Debye-Waller term.
DeKS: KS energy difference between this band and band-1, DeQP same meaning but for eQP.
OTMS: On-the-mass-shell approximation with eQP ~= eKS + Sigma(omega=eKS)
TAU(eKS): Lifetime in femtoseconds computed at the KS energy.
mu_e: Fermi level for given (T, nelect)
K-point: [ 0.0000E+00, 0.0000E+00, 0.0000E+00], T: 0.0 [K], mu_e: 7.219
B eKS SE2(eKS) TAU(eKS) DeKS
2 -0.193 0.000 999999.0 0.000
3 -0.193 0.000 999999.0 0.000
4 -0.193 0.000 999999.0 0.000
5 8.342 0.000 999999.0 8.536
KS gap: 8.536 (assuming bval:4 ==> bcond:5)
============================================================================================
K-point: [ 0.0000E+00, 0.0000E+00, 0.0000E+00], T: 300.0 [K], mu_e: 7.219
B eKS SE2(eKS) TAU(eKS) DeKS
2 -0.193 0.023 14.1 0.000
3 -0.193 0.023 14.1 0.000
4 -0.193 0.023 14.1 0.000
5 8.342 0.000 999999.0 8.536
KS gap: 8.536 (assuming bval:4 ==> bcond:5)
============================================================================================
K-point: [ 1.2500E-01, 0.0000E+00, 0.0000E+00], T: 0.0 [K], mu_e: 7.219
B eKS SE2(eKS) TAU(eKS) DeKS
3 -0.226 0.001 287.4 0.000
4 -0.226 0.001 287.4 0.000
============================================================================================
K-point: [ 1.2500E-01, 0.0000E+00, 0.0000E+00], T: 300.0 [K], mu_e: 7.219
B eKS SE2(eKS) TAU(eKS) DeKS
3 -0.226 0.025 13.3 0.000
4 -0.226 0.025 13.3 0.000
============================================================================================
K-point: [ 2.5000E-01, 0.0000E+00, 0.0000E+00], T: 0.0 [K], mu_e: 7.219
B eKS SE2(eKS) TAU(eKS) DeKS
3 -0.306 0.160 2.1 0.000
4 -0.306 0.160 2.1 0.000
============================================================================================
K-point: [ 2.5000E-01, 0.0000E+00, 0.0000E+00], T: 300.0 [K], mu_e: 7.219
B eKS SE2(eKS) TAU(eKS) DeKS
3 -0.306 0.188 1.7 0.000
4 -0.306 0.188 1.7 0.000
============================================================================================
K-point: [ 1.2500E-01, 1.2500E-01, 0.0000E+00], T: 0.0 [K], mu_e: 7.219
B eKS SE2(eKS) TAU(eKS) DeKS
3 -0.343 0.319 1.0 0.000
4 -0.343 0.319 1.0 0.000
============================================================================================
K-point: [ 1.2500E-01, 1.2500E-01, 0.0000E+00], T: 300.0 [K], mu_e: 7.219
B eKS SE2(eKS) TAU(eKS) DeKS
3 -0.343 0.358 0.9 0.000
4 -0.343 0.358 0.9 0.000
============================================================================================
K-point: [-2.5000E-01, 1.2500E-01, 0.0000E+00], T: 0.0 [K], mu_e: 7.219
B eKS SE2(eKS) TAU(eKS) DeKS
4 -0.284 0.055 6.0 0.000
============================================================================================
K-point: [-2.5000E-01, 1.2500E-01, 0.0000E+00], T: 300.0 [K], mu_e: 7.219
B eKS SE2(eKS) TAU(eKS) DeKS
4 -0.284 0.074 4.4 0.000
============================================================================================
K-point: [-1.2500E-01, 1.2500E-01, 0.0000E+00], T: 0.0 [K], mu_e: 7.219
B eKS SE2(eKS) TAU(eKS) DeKS
4 -0.208 0.000 999999.0 0.000
============================================================================================
K-point: [-1.2500E-01, 1.2500E-01, 0.0000E+00], T: 300.0 [K], mu_e: 7.219
B eKS SE2(eKS) TAU(eKS) DeKS
4 -0.208 0.017 19.0 0.000
============================================================================================
Entering transport RTA computation driver.
- Reading carrier lifetimes from: t61o_DS3_SIGEPH.nc
Direct band gap semiconductor
Fundamental gap: 8.536 (eV)
VBM: -0.193 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 8.342 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 8.536 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
=== Computation of DOS, VV_DOS and VVTAU_DOS ===
Linear tetrahedron method.
Mesh step: 27.2 (meV) with npts: 329
From emin: -0.4 to emax: 8.5 (eV)
Number of k-points in the IBZ: 29
edos%ief == 0 --> Cannot print quantities at the Fermi level.
Transport (RTA) calculation results:
Cartesian component of SERTA mobility tensor: xx
Temperature [K] e/h density [cm^-3] e/h mobility [cm^2/Vs]
0.00 0.00E+00 0.00E+00 0.00 0.00
300.00 0.31E+02 0.00E+00 0.00 0.00
Cartesian component of SERTA mobility tensor: yy
Temperature [K] e/h density [cm^-3] e/h mobility [cm^2/Vs]
0.00 0.00E+00 0.00E+00 0.00 0.00
300.00 0.31E+02 0.00E+00 0.00 0.00
Cartesian component of SERTA mobility tensor: zz
Temperature [K] e/h density [cm^-3] e/h mobility [cm^2/Vs]
0.00 0.00E+00 0.00E+00 0.00 0.00
300.00 0.31E+02 0.00E+00 0.00 0.00
Cartesian component of MRTA mobility tensor: xx
Temperature [K] e/h density [cm^-3] e/h mobility [cm^2/Vs]
0.00 0.00E+00 0.00E+00 0.00 0.00
300.00 0.31E+02 0.00E+00 0.00 0.00
Cartesian component of MRTA mobility tensor: yy
Temperature [K] e/h density [cm^-3] e/h mobility [cm^2/Vs]
0.00 0.00E+00 0.00E+00 0.00 0.00
300.00 0.31E+02 0.00E+00 0.00 0.00
Cartesian component of MRTA mobility tensor: zz
Temperature [K] e/h density [cm^-3] e/h mobility [cm^2/Vs]
0.00 0.00E+00 0.00E+00 0.00 0.00
300.00 0.31E+02 0.00E+00 0.00 0.00
- Writing RTA transport results to: t61o_DS3_RTA.nc
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 6.94100000E+00 1.89984032E+01
boxcutmin 1.70000000E+00
ddb_ngqpt 2 2 2
ecut 3.50000000E+01 Hartree
eph_ngqpt_fine1 0 0 0
eph_ngqpt_fine2 8 8 8
eph_ngqpt_fine3 8 8 8
eph_phrange1 0 0
eph_phrange2 0 0
eph_phrange3 1 6
eph_task1 1
eph_task2 5
eph_task3 -4
etotal2 0.0000000000E+00
etotal3 0.0000000000E+00
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getddb1 0
getddb2 20
getddb3 20
getden1 20
getden2 0
getden3 0
getdvdb1 0
getdvdb2 20
getdvdb3 -1
getwfk1 20
getwfk2 0
getwfk3 1
iscf1 -2
iscf2 7
iscf3 7
jdtset 1 2 3
kptopt1 0
kptopt2 1
kptopt3 1
kptrlatt2 4 0 0 0 4 0 0 0 4
kptrlatt3 8 0 0 0 8 0 0 0 8
kptrlen1 3.00000000E+01
kptrlen2 2.17873965E+01
kptrlen3 4.35747931E+01
P mkmem1 7
P mkmem2 8
P mkmem3 29
natom 2
nband1 10
nband2 10
nband3 10
nbdbuf1 2
nbdbuf2 0
nbdbuf3 0
ndtset 3
ngfft 27 27 27
nkpt1 7
nkpt2 8
nkpt3 29
nsym 48
ntypat 2
occ2 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 7
optdriver3 7
ph_nqpath 3
prteliash 1
prtphdos 0
rprim 0.0000000000E+00 3.8515039575E+00 3.8515039575E+00
3.8515039575E+00 0.0000000000E+00 3.8515039575E+00
3.8515039575E+00 3.8515039575E+00 0.0000000000E+00
sigma_erange1 0.00000000E+00 0.00000000E+00 Hartree
sigma_erange2 0.00000000E+00 0.00000000E+00 Hartree
sigma_erange3 7.34986508E-03 7.34986508E-03 Hartree
spgroup 225
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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
tolwfr 1.00000000E-16
tmesh 0.00000000E+00 3.00000000E+02 2.00000000E+00
typat 1 2
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0381281131E+00 2.0381281131E+00 2.0381281131E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.8515039575E+00 3.8515039575E+00 3.8515039575E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 3.00000 9.00000
================================================================================
- 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= 6.7 wall= 6.8
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Calculation completed.
.Delivered 4 WARNINGs and 14 COMMENTs to log file.
+Overall time at end (sec) : cpu= 6.7 wall= 6.8
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