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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 19h11 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v67mbpt_t02/t02.abi
- output file -> t02.abo
- root for input files -> t02i
- root for output files -> t02o
DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 30 mffmem = 1 mkmem = 16
mpw = 302 nfft = 8000 nkpt = 16
================================================================================
P This job should need less than 5.415 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 2.214 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 15 mffmem = 1 mkmem = 16
mpw = 302 nfft = 8000 nkpt = 16
================================================================================
P This job should need less than 4.255 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.108 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 3 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 25 mffmem = 1 mkmem = 16
mpw = 302 nfft = 8000 nkpt = 16
================================================================================
P This job should need less than 5.027 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.845 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 4 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 25 mffmem = 1 mkmem = 16
mpw = 302 nfft = 8000 nkpt = 16
================================================================================
P This job should need less than 5.027 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.845 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 5 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 25 mffmem = 1 mkmem = 16
mpw = 302 nfft = 8000 nkpt = 16
================================================================================
P This job should need less than 5.027 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.845 Mbytes ; DEN or POT disk file : 0.063 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 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr
amu 2.80855000E+01
bdgw 2 6
diemac 1.20000000E+01
ecut 8.00000000E+00 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 8.00000000E-01 Hartree
ecuteps3 0.00000000E+00 Hartree
ecuteps4 0.00000000E+00 Hartree
ecuteps5 0.00000000E+00 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2 0.00000000E+00 Hartree
ecutsigx3 3.00000000E+00 Hartree
ecutsigx4 3.00000000E+00 Hartree
ecutsigx5 3.00000000E+00 Hartree
ecutwfn 8.00000000E+00 Hartree
- fftalg 512
fftgw 11
freqspmax1 0.00000000E+00 Hartree
freqspmax2 0.00000000E+00 Hartree
freqspmax3 7.34986508E-01 Hartree
freqspmax4 1.83746627E-01 Hartree
freqspmax5 0.00000000E+00 Hartree
freqspmin1 -0.00000000E+00 Hartree
freqspmin2 -0.00000000E+00 Hartree
freqspmin3 -7.34986508E-01 Hartree
freqspmin4 -2.93994603E-01 Hartree
freqspmin5 -0.00000000E+00 Hartree
getscr1 0
getscr2 0
getscr3 2
getscr4 2
getscr5 2
getwfk1 0
getwfk2 -1
getwfk3 1
getwfk4 1
getwfk5 1
gw_customnfreqsp1 0
gw_customnfreqsp2 0
gw_customnfreqsp3 0
gw_customnfreqsp4 0
gw_customnfreqsp5 8
gw_freqsp5 -0.01102 -0.00367 0.01213 0.03675 0.18375 0.36749 1.83747 3.67493 Hartree
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 3
gw_icutcoul4 3
gw_icutcoul5 3
istwfk 1 0 0 1 0 0 0 0 0 0
0 0 1 0 0 0
jdtset 1 2 3 4 5
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.66666667E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
1.66666667E-01 1.66666667E-01 0.00000000E+00
3.33333333E-01 1.66666667E-01 0.00000000E+00
5.00000000E-01 1.66666667E-01 0.00000000E+00
-3.33333333E-01 1.66666667E-01 0.00000000E+00
-1.66666667E-01 1.66666667E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
5.00000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 3.33333333E-01 1.66666667E-01
-3.33333333E-01 3.33333333E-01 1.66666667E-01
-3.33333333E-01 5.00000000E-01 1.66666667E-01
kptrlatt 6 0 0 0 6 0 0 0 6
kptrlen 4.33470599E+01
P mkmem 16
natom 2
nband1 30
nband2 15
nband3 25
nband4 25
nband5 25
nbdbuf1 5
nbdbuf2 0
nbdbuf3 0
nbdbuf4 0
nbdbuf5 0
ndtset 5
nfreqim1 -1
nfreqim2 10
nfreqim3 -1
nfreqim4 -1
nfreqim5 -1
nfreqsp1 0
nfreqsp2 0
nfreqsp3 500
nfreqsp4 50
nfreqsp5 8
ngfft 20 20 20
nkpt 16
nkptgw 1
nomegasf1 100
nomegasf2 50
nomegasf3 100
nomegasf4 100
nomegasf5 100
nomegasi1 12
nomegasi2 12
nomegasi3 10
nomegasi4 10
nomegasi5 10
npweps1 0
npweps2 15
npweps3 0
npweps4 0
npweps5 0
npwsigx1 0
npwsigx2 0
npwsigx3 59
npwsigx4 59
npwsigx5 59
npwwfn1 0
npwwfn2 283
npwwfn3 283
npwwfn4 283
npwwfn5 283
nstep 50
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 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 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
occ5 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
omegasimax1 1.83746627E+00 Hartree
omegasimax2 1.83746627E+00 Hartree
omegasimax3 3.67493254E-01 Hartree
omegasimax4 3.67493254E-01 Hartree
omegasimax5 3.67493254E-01 Hartree
optdriver1 0
optdriver2 3
optdriver3 4
optdriver4 4
optdriver5 4
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
spbroad1 1.00000000E-01 Hartree
spbroad2 3.67493254E-02 Hartree
spbroad3 1.00000000E-01 Hartree
spbroad4 1.00000000E-01 Hartree
spbroad5 1.00000000E-01 Hartree
spgroup 227
spmeth1 0
spmeth2 2
spmeth3 0
spmeth4 0
spmeth5 0
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
symsigma 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tolwfr 1.00000000E-10
typat 1 1
wtk 0.00463 0.03704 0.03704 0.01852 0.02778 0.11111
0.11111 0.11111 0.05556 0.02778 0.11111 0.05556
0.01389 0.11111 0.11111 0.05556
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3516508850E+00 1.3516508850E+00 1.3516508850E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5542500000E+00 2.5542500000E+00 2.5542500000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 16, mband: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 302, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
Unit cell volume ucvol= 2.6663072E+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= 20 20 20
ecut(hartree)= 8.000 => boxcut(ratio)= 2.17426
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
- 14.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg
pspatm : epsatm= 1.43386982
--- l ekb(1:nproj) -->
0 3.287949
1 1.849886
pspatm: atomic psp has been read and splines computed
2.29419171E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 288.181 288.126
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.8665583109188 -8.867E+00 4.904E-03 5.902E+00
ETOT 2 -8.8716164865705 -5.058E-03 7.865E-06 1.499E-01
ETOT 3 -8.8716870540284 -7.057E-05 9.162E-06 3.282E-03
ETOT 4 -8.8716880857424 -1.032E-06 3.499E-07 1.367E-05
ETOT 5 -8.8716880912518 -5.509E-09 1.992E-09 6.991E-09
ETOT 6 -8.8716880912528 -9.681E-13 8.968E-11 2.131E-11
At SCF step 6 max residual= 8.97E-11 < tolwfr= 1.00E-10 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.76864062E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.76864062E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.76864062E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1085000, 5.1085000, ]
- [ 5.1085000, 0.0000000, 5.1085000, ]
- [ 5.1085000, 5.1085000, 0.0000000, ]
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.6663072E+02
convergence: {deltae: -9.681E-13, res2: 2.131E-11, residm: 8.968E-11, diffor: null, }
etotal : -8.87168809E+00
entropy : 0.00000000E+00
fermie : 2.17655487E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.76864062E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.76864062E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.76864062E-05, ]
pressure_GPa: -8.1456E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.71651242
2 2.00000 1.71651242
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 24.752E-13; max= 89.676E-12
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.35165088504101 1.35165088504101 1.35165088504101
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
= 5.406603540164 5.406603540164 5.406603540164 angstroms
prteigrs : about to open file t02o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.21766 Average Vxc (hartree)= -0.35442
Eigenvalues (hartree) for nkpt= 16 k points:
kpt# 1, nband= 30, wtk= 0.00463, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.22658 0.21766 0.21766 0.21766 0.31050 0.31050 0.31050 0.33730
0.49951 0.50790 0.50790 0.62882 0.62882 0.62882 0.77141 1.07666
1.07666 1.07666 1.11904 1.11904 1.15381 1.15381 1.15381 1.30497
1.30497 1.30497 1.50071 1.52232 1.52232 1.52232
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.02923675082961E+00
hartree : 5.39965567979229E-01
xc : -3.53945919029367E+00
Ewald energy : -8.43581958561899E+00
psp_core : 8.60437873155177E-02
local_psp : -2.43330466453662E+00
non_local_psp : 1.88164924307216E+00
total_energy : -8.87168809125276E+00
total_energy_eV : -2.41410910137269E+02
band_energy : 2.33747761834871E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.76864062E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.76864062E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.76864062E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -8.1456E-01 GPa]
- sigma(1 1)= 8.14562055E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 8.14562055E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 8.14562055E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 16, mband: 15, nsppol: 1, nspinor: 1, nspden: 1, mpw: 302, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 3, gwcalctyp: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
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)
SCREENING: Calculation of the susceptibility and dielectric matrices
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
Unit cell volume ucvol= 2.6663072E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 16
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00463
2) 1.66666667E-01 0.00000000E+00 0.00000000E+00 0.03704
3) 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.03704
4) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.01852
5) 1.66666667E-01 1.66666667E-01 0.00000000E+00 0.02778
6) 3.33333333E-01 1.66666667E-01 0.00000000E+00 0.11111
7) 5.00000000E-01 1.66666667E-01 0.00000000E+00 0.11111
8) -3.33333333E-01 1.66666667E-01 0.00000000E+00 0.11111
9) -1.66666667E-01 1.66666667E-01 0.00000000E+00 0.05556
10) 3.33333333E-01 3.33333333E-01 0.00000000E+00 0.02778
11) 5.00000000E-01 3.33333333E-01 0.00000000E+00 0.11111
12) -3.33333333E-01 3.33333333E-01 0.00000000E+00 0.05556
13) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.01389
14) 5.00000000E-01 3.33333333E-01 1.66666667E-01 0.11111
15) -3.33333333E-01 3.33333333E-01 1.66666667E-01 0.11111
16) -3.33333333E-01 5.00000000E-01 1.66666667E-01 0.05556
Together with 48 symmetry operations and time-reversal symmetry
yields 216 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 16
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00463
2) 1.66666667E-01 0.00000000E+00 0.00000000E+00 0.03704
3) 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.03704
4) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.01852
5) 1.66666667E-01 1.66666667E-01 0.00000000E+00 0.02778
6) 3.33333333E-01 1.66666667E-01 0.00000000E+00 0.11111
7) 5.00000000E-01 1.66666667E-01 0.00000000E+00 0.11111
8) -3.33333333E-01 1.66666667E-01 0.00000000E+00 0.11111
9) -1.66666667E-01 1.66666667E-01 0.00000000E+00 0.05556
10) 3.33333333E-01 3.33333333E-01 0.00000000E+00 0.02778
11) 5.00000000E-01 3.33333333E-01 0.00000000E+00 0.11111
12) -3.33333333E-01 3.33333333E-01 0.00000000E+00 0.05556
13) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.01389
14) 5.00000000E-01 3.33333333E-01 1.66666667E-01 0.11111
15) -3.33333333E-01 3.33333333E-01 1.66666667E-01 0.11111
16) -3.33333333E-01 5.00000000E-01 1.66666667E-01 0.05556
Together with 48 symmetry operations and time-reversal symmetry
yields 216 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 12x 12x 12
total number of points = 1728
- screening: taking advantage of time-reversal symmetry
- Maximum band index for partially occupied states nbvw = 4
- Remaining bands to be divided among processors nbcw = 11
- Number of bands treated by each node ~11
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.030004
r_s = 1.9964
omega_plasma = 16.7088 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 0.000000E+00 1.670881E+01
--------------------------------------------------------------------------------
q-point number 1 q = ( 0.000000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.000 -13.499 0.000 -0.078 -0.000 -0.078 -0.000 -0.088 0.000
-0.000 -0.000 -4.221 -0.000 -0.262 0.000 -0.262 0.000 -0.261
chi0(G,G') at the 2 th omega 0.0000 16.7088 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.000 -4.474 0.000 0.053 -0.000 0.053 -0.000 0.047 0.000
-0.000 0.000 -0.972 -0.000 -0.110 0.000 -0.110 0.000 -0.109
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 15.0414
dielectric constant without local fields = 15.7305
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 36.27 [%]
Heads and wings of the symmetrical epsilon^-1(G,G')
Upper and lower wings at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.066 0.005 -0.005 -0.014 0.014 0.014 -0.014 -0.005 0.005
-0.000 0.005 0.005 -0.014 -0.014 0.014 0.014 -0.005 -0.005
1 2 3 4 5 6 7 8 9
0.066 0.005 -0.005 -0.014 0.014 0.014 -0.014 -0.005 0.005
-0.000 -0.005 -0.005 0.014 0.014 -0.014 -0.014 0.005 0.005
Upper and lower wings at the 2 th omega 0.0000 16.7088 [eV]
1 2 3 4 5 6 7 8 9
0.578 0.008 -0.008 -0.024 0.024 0.024 -0.024 -0.008 0.008
-0.000 0.008 0.008 -0.024 -0.024 0.024 0.024 -0.008 -0.008
1 2 3 4 5 6 7 8 9
0.578 0.008 -0.008 -0.024 0.024 0.024 -0.024 -0.008 0.008
-0.000 -0.008 -0.008 0.024 0.024 -0.024 -0.024 0.008 0.008
--------------------------------------------------------------------------------
q-point number 2 q = ( 0.166667, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -4.817 -1.254 1.695 -0.361 -1.185 -0.361 -1.185 -0.361 -1.185
-0.000 -1.254 -1.695 -0.361 1.185 -0.361 1.185 -0.361 1.185
2 -1.254 -12.160 0.000 -0.375 -0.000 -0.375 -0.000 -0.375 -0.000
1.254 -0.000 -3.870 -0.000 0.014 0.000 0.014 -0.000 0.014
chi0(G,G') at the 2 th omega 0.0000 16.7088 [eV]
1 2 3 4 5 6 7 8 9
1 -0.447 -0.261 0.239 0.012 -0.149 0.012 -0.149 0.012 -0.149
-0.000 -0.261 -0.239 0.012 0.149 0.012 0.149 0.012 0.149
2 -0.261 -4.149 0.000 0.046 -0.000 0.046 -0.000 0.046 -0.000
0.261 -0.000 -0.931 -0.000 -0.045 0.000 -0.045 -0.000 -0.045
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 82.07 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.333333, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -9.999 -1.500 2.315 -1.268 -1.970 -1.268 -1.970 -1.269 -1.970
-0.000 -1.500 -2.315 -1.268 1.970 -1.268 1.970 -1.268 1.970
2 -1.500 -10.653 0.000 -0.128 -0.000 -0.128 0.000 -0.128 -0.000
1.500 -0.000 -3.457 -0.000 0.111 -0.000 0.111 0.000 0.111
chi0(G,G') at the 2 th omega 0.0000 16.7088 [eV]
1 2 3 4 5 6 7 8 9
1 -1.601 -0.481 0.396 -0.119 -0.377 -0.119 -0.377 -0.119 -0.377
0.000 -0.481 -0.396 -0.119 0.377 -0.119 0.377 -0.119 0.377
2 -0.481 -3.619 0.000 0.040 -0.000 0.040 0.000 0.040 -0.000
0.481 -0.000 -0.826 -0.000 -0.009 -0.000 -0.009 0.000 -0.009
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 70.52 [%]
--------------------------------------------------------------------------------
q-point number 4 q = ( 0.500000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -12.712 -1.808 2.496 -1.842 -2.123 -1.842 -2.123 -1.842 -2.123
-0.000 -1.808 -2.496 -1.842 2.123 -1.842 2.123 -1.842 2.123
2 -1.808 -8.881 0.000 0.155 -0.000 0.155 -0.000 0.155 0.000
1.808 -0.000 -3.149 0.000 0.245 0.000 0.245 -0.000 0.245
chi0(G,G') at the 2 th omega 0.0000 16.7088 [eV]
1 2 3 4 5 6 7 8 9
1 -3.006 -0.623 0.445 -0.356 -0.571 -0.356 -0.571 -0.356 -0.571
0.000 -0.623 -0.445 -0.356 0.571 -0.356 0.571 -0.356 0.571
2 -0.623 -2.983 0.000 0.017 -0.000 0.017 -0.000 0.017 -0.000
0.623 -0.000 -0.654 0.000 -0.005 0.000 -0.005 -0.000 -0.005
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 65.75 [%]
--------------------------------------------------------------------------------
q-point number 5 q = ( 0.166667, 0.166667, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -6.339 -1.549 0.160 0.160 -1.549 0.160 -1.549 -1.549 0.160
-0.000 -1.549 -0.160 0.160 1.549 0.160 1.549 -1.549 -0.160
2 -1.549 -12.711 -0.000 -0.225 -0.000 -0.225 -0.000 -0.456 -0.000
1.549 -0.000 -3.430 0.000 0.152 0.000 0.152 0.000 -0.237
chi0(G,G') at the 2 th omega 0.0000 16.7088 [eV]
1 2 3 4 5 6 7 8 9
1 -0.581 -0.227 0.087 0.087 -0.227 0.087 -0.227 -0.227 0.087
0.000 -0.227 -0.087 0.087 0.227 0.087 0.227 -0.227 -0.087
2 -0.227 -4.223 -0.000 0.050 -0.000 0.050 -0.000 0.051 -0.000
0.227 0.000 -0.914 0.000 -0.041 0.000 -0.041 0.000 -0.085
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 80.43 [%]
--------------------------------------------------------------------------------
q-point number 6 q = ( 0.333333, 0.166667, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -11.001 -1.899 0.933 -0.706 -2.213 -0.706 -2.213 -1.885 -1.166
-0.000 -1.899 -0.933 -0.706 2.213 -0.706 2.213 -1.885 1.166
2 -1.899 -11.206 -0.000 -0.323 -0.000 -0.323 -0.000 -0.257 -0.000
1.899 -0.000 -3.062 -0.000 0.243 0.000 0.243 0.000 -0.185
chi0(G,G') at the 2 th omega 0.0000 16.7088 [eV]
1 2 3 4 5 6 7 8 9
1 -1.489 -0.450 0.265 0.008 -0.397 0.008 -0.397 -0.306 -0.182
0.000 -0.450 -0.265 0.008 0.397 0.008 0.397 -0.306 0.182
2 -0.450 -3.765 -0.000 0.027 -0.000 0.027 -0.000 0.035 -0.000
0.450 -0.000 -0.837 -0.000 -0.014 0.000 -0.014 0.000 -0.033
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 71.51 [%]
--------------------------------------------------------------------------------
q-point number 7 q = ( 0.500000, 0.166667, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -13.961 -1.995 1.154 -1.611 -2.457 -1.611 -2.457 -2.183 -1.631
-0.000 -1.995 -1.154 -1.611 2.457 -1.611 2.457 -2.183 1.631
2 -1.995 -9.512 -0.000 0.035 -0.000 0.035 -0.000 0.108 -0.000
1.995 -0.000 -2.868 0.000 0.309 0.000 0.309 0.000 0.059
chi0(G,G') at the 2 th omega 0.0000 16.7088 [eV]
1 2 3 4 5 6 7 8 9
1 -2.772 -0.599 0.349 -0.211 -0.567 -0.211 -0.567 -0.458 -0.468
0.000 -0.599 -0.349 -0.211 0.567 -0.211 0.567 -0.458 0.467
2 -0.599 -3.167 -0.000 0.020 -0.000 0.020 -0.000 0.043 -0.000
0.599 0.000 -0.692 0.000 -0.012 0.000 -0.012 0.000 -0.002
Average fulfillment of the sum rule on Im[epsilon] for q-point 7 : 65.34 [%]
--------------------------------------------------------------------------------
q-point number 8 q = (-0.333333, 0.166667, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -13.152 1.099 -1.931 -2.084 -2.081 -2.084 -2.081 -2.306 -0.589
-0.000 1.099 1.931 -2.084 2.081 -2.084 2.081 -2.306 0.589
2 1.099 -15.058 -0.000 0.682 -0.000 0.682 -0.000 -0.138 0.000
-1.099 -0.000 -2.976 0.000 -0.350 -0.000 -0.350 -0.000 -1.436
chi0(G,G') at the 2 th omega 0.0000 16.7088 [eV]
1 2 3 4 5 6 7 8 9
1 -2.331 0.336 -0.561 -0.437 -0.340 -0.437 -0.340 -0.541 0.028
0.000 0.336 0.561 -0.437 0.340 -0.437 0.340 -0.541 -0.028
2 0.336 -3.944 -0.000 0.033 -0.000 0.033 -0.000 0.018 0.000
-0.336 -0.000 -0.753 0.000 -0.144 -0.000 -0.144 -0.000 -0.120
Average fulfillment of the sum rule on Im[epsilon] for q-point 8 : 66.68 [%]
--------------------------------------------------------------------------------
q-point number 9 q = (-0.166667, 0.166667, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -9.589 0.768 -1.907 -1.594 -1.594 -1.594 -1.594 -1.907 0.768
-0.000 0.768 1.907 -1.594 1.594 -1.594 1.594 -1.907 -0.768
2 0.768 -15.083 -0.000 0.596 -0.000 0.596 -0.000 -0.123 0.000
-0.768 -0.000 -3.237 0.000 -0.289 -0.000 -0.289 -0.000 -1.400
chi0(G,G') at the 2 th omega 0.0000 16.7088 [eV]
1 2 3 4 5 6 7 8 9
1 -1.130 0.217 -0.387 -0.193 -0.193 -0.193 -0.193 -0.387 0.217
-0.000 0.217 0.387 -0.193 0.193 -0.193 0.193 -0.387 -0.217
2 0.217 -4.541 -0.000 0.055 -0.000 0.055 -0.000 0.040 0.000
-0.217 -0.000 -0.875 0.000 -0.152 -0.000 -0.152 -0.000 -0.171
Average fulfillment of the sum rule on Im[epsilon] for q-point 9 : 74.79 [%]
--------------------------------------------------------------------------------
q-point number 10 q = ( 0.333333, 0.333333, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -12.604 -2.231 -0.619 -0.620 -2.231 -0.620 -2.231 -2.232 -0.620
-0.000 -2.231 0.619 -0.620 2.231 -0.620 2.231 -2.232 0.620
2 -2.231 -11.581 -0.000 -0.279 -0.000 -0.279 -0.000 -0.098 -0.000
2.231 -0.000 -2.410 0.000 0.274 0.000 0.274 0.000 -0.266
chi0(G,G') at the 2 th omega 0.0000 16.7088 [eV]
1 2 3 4 5 6 7 8 9
1 -2.022 -0.485 -0.015 -0.015 -0.485 -0.015 -0.485 -0.486 -0.015
-0.000 -0.485 0.015 -0.015 0.485 -0.015 0.485 -0.486 0.015
2 -0.485 -3.827 -0.000 0.006 -0.000 0.006 -0.000 0.041 -0.000
0.485 0.000 -0.723 0.000 0.001 0.000 0.001 0.000 -0.063
Average fulfillment of the sum rule on Im[epsilon] for q-point 10 : 67.35 [%]
--------------------------------------------------------------------------------
q-point number 11 q = ( 0.500000, 0.333333, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -15.096 -2.340 -0.395 -1.446 -2.431 -1.446 -2.431 -2.268 -1.461
-0.000 -2.340 0.395 -1.446 2.431 -1.446 2.431 -2.268 1.461
2 -2.340 -9.719 -0.000 -0.203 -0.000 -0.203 -0.000 0.009 -0.000
2.340 -0.000 -2.302 0.000 0.355 0.000 0.355 0.000 -0.063
chi0(G,G') at the 2 th omega 0.0000 16.7088 [eV]
1 2 3 4 5 6 7 8 9
1 -3.031 -0.620 0.087 -0.179 -0.603 -0.179 -0.603 -0.583 -0.356
-0.000 -0.620 -0.087 -0.179 0.603 -0.179 0.603 -0.583 0.356
2 -0.620 -3.257 -0.000 -0.015 -0.000 -0.015 -0.000 0.040 -0.000
0.620 0.000 -0.633 0.000 -0.001 0.000 -0.001 0.000 -0.020
Average fulfillment of the sum rule on Im[epsilon] for q-point 11 : 63.51 [%]
--------------------------------------------------------------------------------
q-point number 12 q = (-0.333333, 0.333333, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -15.662 -0.397 -2.177 -2.453 -2.452 -2.453 -2.452 -2.178 -0.394
-0.000 -0.397 2.177 -2.453 2.452 -2.453 2.452 -2.178 0.394
2 -0.397 -16.251 -0.000 0.485 -0.000 0.485 -0.000 -0.169 0.000
0.397 -0.000 -2.372 0.000 0.041 -0.000 0.041 0.000 -1.380
chi0(G,G') at the 2 th omega 0.0000 16.7088 [eV]
1 2 3 4 5 6 7 8 9
1 -3.397 0.102 -0.639 -0.571 -0.570 -0.571 -0.570 -0.640 0.104
-0.000 0.102 0.639 -0.571 0.570 -0.571 0.570 -0.640 -0.104
2 0.102 -4.012 -0.000 0.007 -0.000 0.007 -0.000 -0.004 0.000
-0.102 0.000 -0.583 0.000 -0.081 -0.000 -0.081 0.000 -0.077
Average fulfillment of the sum rule on Im[epsilon] for q-point 12 : 63.97 [%]
--------------------------------------------------------------------------------
q-point number 13 q = ( 0.500000, 0.500000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -15.452 -2.373 -1.340 -1.349 -2.381 -1.349 -2.381 -2.374 -1.339
-0.010 -2.383 1.347 -1.342 2.371 -1.342 2.371 -2.384 1.346
2 -2.373 -9.851 0.006 -0.121 -0.005 -0.121 -0.005 0.154 0.004
2.383 -0.008 -1.766 0.002 0.361 0.002 0.361 -0.004 -0.133
chi0(G,G') at the 2 th omega 0.0000 16.7088 [eV]
1 2 3 4 5 6 7 8 9
1 -3.575 -0.649 -0.280 -0.280 -0.648 -0.280 -0.648 -0.650 -0.279
0.000 -0.649 0.280 -0.280 0.648 -0.280 0.648 -0.650 0.279
2 -0.649 -3.259 0.000 -0.045 -0.000 -0.045 -0.000 0.080 -0.000
0.649 -0.000 -0.479 0.000 0.015 0.000 0.015 0.000 -0.027
Average fulfillment of the sum rule on Im[epsilon] for q-point 13 : 62.44 [%]
--------------------------------------------------------------------------------
q-point number 14 q = ( 0.500000, 0.333333, 0.166667) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -14.270 -2.312 -0.266 -1.705 -2.318 -0.267 -2.313 -2.319 -1.704
-0.000 -2.312 0.266 -1.705 2.318 -0.267 2.313 -2.319 1.704
2 -2.312 -10.524 -0.000 -0.218 -0.000 -0.233 -0.000 -0.191 -0.000
2.312 -0.000 -2.494 -0.000 0.275 0.000 0.395 -0.000 -0.011
chi0(G,G') at the 2 th omega 0.0000 16.7088 [eV]
1 2 3 4 5 6 7 8 9
1 -2.444 -0.564 0.145 -0.298 -0.488 0.144 -0.564 -0.488 -0.298
0.000 -0.564 -0.145 -0.298 0.488 0.144 0.564 -0.488 0.298
2 -0.564 -3.504 -0.000 0.008 -0.000 0.009 -0.000 0.034 -0.000
0.564 0.000 -0.713 -0.000 0.008 0.000 0.011 -0.000 -0.020
Average fulfillment of the sum rule on Im[epsilon] for q-point 14 : 65.87 [%]
--------------------------------------------------------------------------------
q-point number 15 q = (-0.333333, 0.333333, 0.166667) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -15.965 -0.211 -2.189 -2.465 -2.240 -2.035 -2.455 -2.332 -1.430
-0.000 -0.211 2.189 -2.465 2.240 -2.035 2.455 -2.332 1.430
2 -0.211 -15.954 -0.000 -0.092 -0.000 1.456 -0.000 -0.438 0.000
0.211 -0.000 -2.402 0.000 -0.174 -0.000 -0.092 -0.000 -0.725
chi0(G,G') at the 2 th omega 0.0000 16.7088 [eV]
1 2 3 4 5 6 7 8 9
1 -3.565 0.181 -0.647 -0.640 -0.487 -0.567 -0.611 -0.649 -0.134
0.000 0.181 0.647 -0.640 0.487 -0.567 0.611 -0.649 0.134
2 0.181 -3.559 -0.000 -0.029 -0.000 0.036 -0.000 -0.018 0.000
-0.181 -0.000 -0.569 0.000 -0.051 -0.000 -0.098 -0.000 -0.047
Average fulfillment of the sum rule on Im[epsilon] for q-point 15 : 64.13 [%]
--------------------------------------------------------------------------------
q-point number 16 q = (-0.333333, 0.500000, 0.166667) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -16.500 -1.414 -2.094 -2.524 -2.341 -2.343 -2.524 -2.096 -1.413
-0.000 -1.414 2.094 -2.524 2.341 -2.343 2.524 -2.096 1.413
2 -1.414 -16.557 0.000 -0.165 -0.000 0.879 -0.000 -0.262 0.000
1.414 -0.000 -1.815 -0.000 -0.004 -0.000 0.235 -0.000 0.000
chi0(G,G') at the 2 th omega 0.0000 16.7088 [eV]
1 2 3 4 5 6 7 8 9
1 -4.238 -0.121 -0.655 -0.697 -0.663 -0.663 -0.696 -0.656 -0.120
0.000 -0.121 0.655 -0.697 0.662 -0.663 0.696 -0.656 0.120
2 -0.121 -3.819 0.000 -0.073 -0.000 0.006 -0.000 -0.010 0.000
0.121 -0.000 -0.377 -0.000 -0.003 -0.000 -0.047 -0.000 0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 16 : 63.73 [%]
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 16, mband: 25, nsppol: 1, nspinor: 1, nspden: 1, mpw: 302, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getscr/=0, take file _SCR 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)
SIGMA: Calculation of the GW corrections
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
Unit cell volume ucvol= 2.6663072E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 16
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00463
2) 1.66666667E-01 0.00000000E+00 0.00000000E+00 0.03704
3) 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.03704
4) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.01852
5) 1.66666667E-01 1.66666667E-01 0.00000000E+00 0.02778
6) 3.33333333E-01 1.66666667E-01 0.00000000E+00 0.11111
7) 5.00000000E-01 1.66666667E-01 0.00000000E+00 0.11111
8) -3.33333333E-01 1.66666667E-01 0.00000000E+00 0.11111
9) -1.66666667E-01 1.66666667E-01 0.00000000E+00 0.05556
10) 3.33333333E-01 3.33333333E-01 0.00000000E+00 0.02778
11) 5.00000000E-01 3.33333333E-01 0.00000000E+00 0.11111
12) -3.33333333E-01 3.33333333E-01 0.00000000E+00 0.05556
13) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.01389
14) 5.00000000E-01 3.33333333E-01 1.66666667E-01 0.11111
15) -3.33333333E-01 3.33333333E-01 1.66666667E-01 0.11111
16) -3.33333333E-01 5.00000000E-01 1.66666667E-01 0.05556
Together with 48 symmetry operations and time-reversal symmetry
yields 216 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 16
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00463
2) 1.66666667E-01 0.00000000E+00 0.00000000E+00 0.03704
3) 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.03704
4) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.01852
5) 1.66666667E-01 1.66666667E-01 0.00000000E+00 0.02778
6) 3.33333333E-01 1.66666667E-01 0.00000000E+00 0.11111
7) 5.00000000E-01 1.66666667E-01 0.00000000E+00 0.11111
8) -3.33333333E-01 1.66666667E-01 0.00000000E+00 0.11111
9) -1.66666667E-01 1.66666667E-01 0.00000000E+00 0.05556
10) 3.33333333E-01 3.33333333E-01 0.00000000E+00 0.02778
11) 5.00000000E-01 3.33333333E-01 0.00000000E+00 0.11111
12) -3.33333333E-01 3.33333333E-01 0.00000000E+00 0.05556
13) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.01389
14) 5.00000000E-01 3.33333333E-01 1.66666667E-01 0.11111
15) -3.33333333E-01 3.33333333E-01 1.66666667E-01 0.11111
16) -3.33333333E-01 5.00000000E-01 1.66666667E-01 0.05556
Together with 48 symmetry operations and time-reversal symmetry
yields 216 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 12x 12x 12
total number of points = 1728
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.030004
r_s = 1.9964
omega_plasma = 16.7088 [eV]
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 2.5265 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 0.5889 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.5000 0.5000 0.0000
SIGMA fundamental parameters:
PLASMON POLE MODEL 1
number of plane-waves for SigmaX 59
number of plane-waves for SigmaC and W 15
number of plane-waves for wavefunctions 283
number of bands 25
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 16
number of q-points in IBZ 16
number of symmetry operations 48
number of k-points in BZ 216
number of q-points in BZ 216
number of frequencies for dSigma/dE 9
frequency step for dSigma/dE [eV] 0.25
number of omega for Sigma on real axis 500
max omega for Sigma on real axis [eV] 20.00
zcut for avoiding poles [eV] 0.10
EPSILON^-1 parameters (SCR file):
dimension of the eps^-1 matrix on file 15
dimension of the eps^-1 matrix used 15
number of plane-waves for wavefunctions 283
number of bands 15
number of q-points in IBZ 16
number of frequencies 2
number of real frequencies 1
number of imag frequencies 1
matrix elements of self-energy operator (all in [eV])
Perturbative Calculation
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 2.526
QP_gap : 3.104
Delta_QP_KS: 0.578
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
2 5.923 -11.256 -12.388 1.527 0.786 -0.272 -10.945 0.311 6.234
3 5.923 -11.256 -12.389 1.526 0.786 -0.272 -10.947 0.310 6.232
4 5.923 -11.256 -12.390 1.527 0.786 -0.272 -10.947 0.310 6.232
5 8.449 -10.065 -5.794 -3.138 0.782 -0.278 -9.178 0.887 9.336
6 8.449 -10.065 -5.793 -3.139 0.782 -0.278 -9.178 0.887 9.336
...
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 16, mband: 25, nsppol: 1, nspinor: 1, nspden: 1, mpw: 302, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getscr/=0, take file _SCR 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)
SIGMA: Calculation of the GW corrections
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
Unit cell volume ucvol= 2.6663072E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 16
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00463
2) 1.66666667E-01 0.00000000E+00 0.00000000E+00 0.03704
3) 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.03704
4) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.01852
5) 1.66666667E-01 1.66666667E-01 0.00000000E+00 0.02778
6) 3.33333333E-01 1.66666667E-01 0.00000000E+00 0.11111
7) 5.00000000E-01 1.66666667E-01 0.00000000E+00 0.11111
8) -3.33333333E-01 1.66666667E-01 0.00000000E+00 0.11111
9) -1.66666667E-01 1.66666667E-01 0.00000000E+00 0.05556
10) 3.33333333E-01 3.33333333E-01 0.00000000E+00 0.02778
11) 5.00000000E-01 3.33333333E-01 0.00000000E+00 0.11111
12) -3.33333333E-01 3.33333333E-01 0.00000000E+00 0.05556
13) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.01389
14) 5.00000000E-01 3.33333333E-01 1.66666667E-01 0.11111
15) -3.33333333E-01 3.33333333E-01 1.66666667E-01 0.11111
16) -3.33333333E-01 5.00000000E-01 1.66666667E-01 0.05556
Together with 48 symmetry operations and time-reversal symmetry
yields 216 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 16
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00463
2) 1.66666667E-01 0.00000000E+00 0.00000000E+00 0.03704
3) 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.03704
4) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.01852
5) 1.66666667E-01 1.66666667E-01 0.00000000E+00 0.02778
6) 3.33333333E-01 1.66666667E-01 0.00000000E+00 0.11111
7) 5.00000000E-01 1.66666667E-01 0.00000000E+00 0.11111
8) -3.33333333E-01 1.66666667E-01 0.00000000E+00 0.11111
9) -1.66666667E-01 1.66666667E-01 0.00000000E+00 0.05556
10) 3.33333333E-01 3.33333333E-01 0.00000000E+00 0.02778
11) 5.00000000E-01 3.33333333E-01 0.00000000E+00 0.11111
12) -3.33333333E-01 3.33333333E-01 0.00000000E+00 0.05556
13) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.01389
14) 5.00000000E-01 3.33333333E-01 1.66666667E-01 0.11111
15) -3.33333333E-01 3.33333333E-01 1.66666667E-01 0.11111
16) -3.33333333E-01 5.00000000E-01 1.66666667E-01 0.05556
Together with 48 symmetry operations and time-reversal symmetry
yields 216 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 12x 12x 12
total number of points = 1728
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.030004
r_s = 1.9964
omega_plasma = 16.7088 [eV]
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 2.5265 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 0.5889 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.5000 0.5000 0.0000
SIGMA fundamental parameters:
PLASMON POLE MODEL 1
number of plane-waves for SigmaX 59
number of plane-waves for SigmaC and W 15
number of plane-waves for wavefunctions 283
number of bands 25
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 16
number of q-points in IBZ 16
number of symmetry operations 48
number of k-points in BZ 216
number of q-points in BZ 216
number of frequencies for dSigma/dE 9
frequency step for dSigma/dE [eV] 0.25
number of omega for Sigma on real axis 50
max omega for Sigma on real axis [eV] 5.00
zcut for avoiding poles [eV] 0.10
EPSILON^-1 parameters (SCR file):
dimension of the eps^-1 matrix on file 15
dimension of the eps^-1 matrix used 15
number of plane-waves for wavefunctions 283
number of bands 15
number of q-points in IBZ 16
number of frequencies 2
number of real frequencies 1
number of imag frequencies 1
matrix elements of self-energy operator (all in [eV])
Perturbative Calculation
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 2.526
QP_gap : 3.104
Delta_QP_KS: 0.578
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
2 5.923 -11.256 -12.388 1.527 0.786 -0.272 -10.945 0.311 6.234
3 5.923 -11.256 -12.389 1.526 0.786 -0.272 -10.947 0.310 6.232
4 5.923 -11.256 -12.390 1.527 0.786 -0.272 -10.947 0.310 6.232
5 8.449 -10.065 -5.794 -3.138 0.782 -0.278 -9.178 0.887 9.336
6 8.449 -10.065 -5.793 -3.139 0.782 -0.278 -9.178 0.887 9.336
...
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 16, mband: 25, nsppol: 1, nspinor: 1, nspden: 1, mpw: 302, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getscr/=0, take file _SCR 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)
SIGMA: Calculation of the GW corrections
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
Unit cell volume ucvol= 2.6663072E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 16
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00463
2) 1.66666667E-01 0.00000000E+00 0.00000000E+00 0.03704
3) 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.03704
4) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.01852
5) 1.66666667E-01 1.66666667E-01 0.00000000E+00 0.02778
6) 3.33333333E-01 1.66666667E-01 0.00000000E+00 0.11111
7) 5.00000000E-01 1.66666667E-01 0.00000000E+00 0.11111
8) -3.33333333E-01 1.66666667E-01 0.00000000E+00 0.11111
9) -1.66666667E-01 1.66666667E-01 0.00000000E+00 0.05556
10) 3.33333333E-01 3.33333333E-01 0.00000000E+00 0.02778
11) 5.00000000E-01 3.33333333E-01 0.00000000E+00 0.11111
12) -3.33333333E-01 3.33333333E-01 0.00000000E+00 0.05556
13) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.01389
14) 5.00000000E-01 3.33333333E-01 1.66666667E-01 0.11111
15) -3.33333333E-01 3.33333333E-01 1.66666667E-01 0.11111
16) -3.33333333E-01 5.00000000E-01 1.66666667E-01 0.05556
Together with 48 symmetry operations and time-reversal symmetry
yields 216 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 16
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00463
2) 1.66666667E-01 0.00000000E+00 0.00000000E+00 0.03704
3) 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.03704
4) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.01852
5) 1.66666667E-01 1.66666667E-01 0.00000000E+00 0.02778
6) 3.33333333E-01 1.66666667E-01 0.00000000E+00 0.11111
7) 5.00000000E-01 1.66666667E-01 0.00000000E+00 0.11111
8) -3.33333333E-01 1.66666667E-01 0.00000000E+00 0.11111
9) -1.66666667E-01 1.66666667E-01 0.00000000E+00 0.05556
10) 3.33333333E-01 3.33333333E-01 0.00000000E+00 0.02778
11) 5.00000000E-01 3.33333333E-01 0.00000000E+00 0.11111
12) -3.33333333E-01 3.33333333E-01 0.00000000E+00 0.05556
13) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.01389
14) 5.00000000E-01 3.33333333E-01 1.66666667E-01 0.11111
15) -3.33333333E-01 3.33333333E-01 1.66666667E-01 0.11111
16) -3.33333333E-01 5.00000000E-01 1.66666667E-01 0.05556
Together with 48 symmetry operations and time-reversal symmetry
yields 216 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 12x 12x 12
total number of points = 1728
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.030004
r_s = 1.9964
omega_plasma = 16.7088 [eV]
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 2.5265 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 0.5889 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.5000 0.5000 0.0000
SIGMA fundamental parameters:
PLASMON POLE MODEL 1
number of plane-waves for SigmaX 59
number of plane-waves for SigmaC and W 15
number of plane-waves for wavefunctions 283
number of bands 25
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 16
number of q-points in IBZ 16
number of symmetry operations 48
number of k-points in BZ 216
number of q-points in BZ 216
number of frequencies for dSigma/dE 9
frequency step for dSigma/dE [eV] 0.25
number of omega for Sigma on real axis 8
max omega for Sigma on real axis [eV] 100.00
zcut for avoiding poles [eV] 0.10
EPSILON^-1 parameters (SCR file):
dimension of the eps^-1 matrix on file 15
dimension of the eps^-1 matrix used 15
number of plane-waves for wavefunctions 283
number of bands 15
number of q-points in IBZ 16
number of frequencies 2
number of real frequencies 1
number of imag frequencies 1
matrix elements of self-energy operator (all in [eV])
Perturbative Calculation
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 2.526
QP_gap : 3.104
Delta_QP_KS: 0.578
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
2 5.923 -11.256 -12.388 1.527 0.786 -0.272 -10.945 0.311 6.234
3 5.923 -11.256 -12.389 1.526 0.786 -0.272 -10.947 0.310 6.232
4 5.923 -11.256 -12.390 1.527 0.786 -0.272 -10.947 0.310 6.232
5 8.449 -10.065 -5.794 -3.138 0.782 -0.278 -9.178 0.887 9.336
6 8.449 -10.065 -5.793 -3.139 0.782 -0.278 -9.178 0.887 9.336
...
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr
amu 2.80855000E+01
bdgw 2 6
diemac 1.20000000E+01
ecut 8.00000000E+00 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 8.00000000E-01 Hartree
ecuteps3 0.00000000E+00 Hartree
ecuteps4 0.00000000E+00 Hartree
ecuteps5 0.00000000E+00 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2 0.00000000E+00 Hartree
ecutsigx3 3.00000000E+00 Hartree
ecutsigx4 3.00000000E+00 Hartree
ecutsigx5 3.00000000E+00 Hartree
ecutwfn 8.00000000E+00 Hartree
etotal1 -8.8716880913E+00
etotal2 0.0000000000E+00
etotal3 0.0000000000E+00
etotal4 0.0000000000E+00
etotal5 0.0000000000E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -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
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
fftgw 11
freqspmax1 0.00000000E+00 Hartree
freqspmax2 0.00000000E+00 Hartree
freqspmax3 7.34986508E-01 Hartree
freqspmax4 1.83746627E-01 Hartree
freqspmax5 0.00000000E+00 Hartree
freqspmin1 -0.00000000E+00 Hartree
freqspmin2 -0.00000000E+00 Hartree
freqspmin3 -7.34986508E-01 Hartree
freqspmin4 -2.93994603E-01 Hartree
freqspmin5 -0.00000000E+00 Hartree
getscr1 0
getscr2 0
getscr3 2
getscr4 2
getscr5 2
getwfk1 0
getwfk2 -1
getwfk3 1
getwfk4 1
getwfk5 1
gw_customnfreqsp1 0
gw_customnfreqsp2 0
gw_customnfreqsp3 0
gw_customnfreqsp4 0
gw_customnfreqsp5 8
gw_freqsp5 -0.01102 -0.00367 0.01213 0.03675 0.18375 0.36749 1.83747 3.67493 Hartree
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 3
gw_icutcoul4 3
gw_icutcoul5 3
istwfk 1 0 0 1 0 0 0 0 0 0
0 0 1 0 0 0
jdtset 1 2 3 4 5
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.66666667E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
1.66666667E-01 1.66666667E-01 0.00000000E+00
3.33333333E-01 1.66666667E-01 0.00000000E+00
5.00000000E-01 1.66666667E-01 0.00000000E+00
-3.33333333E-01 1.66666667E-01 0.00000000E+00
-1.66666667E-01 1.66666667E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
5.00000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 3.33333333E-01 1.66666667E-01
-3.33333333E-01 3.33333333E-01 1.66666667E-01
-3.33333333E-01 5.00000000E-01 1.66666667E-01
kptrlatt 6 0 0 0 6 0 0 0 6
kptrlen 4.33470599E+01
P mkmem 16
natom 2
nband1 30
nband2 15
nband3 25
nband4 25
nband5 25
nbdbuf1 5
nbdbuf2 0
nbdbuf3 0
nbdbuf4 0
nbdbuf5 0
ndtset 5
nfreqim1 -1
nfreqim2 10
nfreqim3 -1
nfreqim4 -1
nfreqim5 -1
nfreqsp1 0
nfreqsp2 0
nfreqsp3 500
nfreqsp4 50
nfreqsp5 8
ngfft 20 20 20
nkpt 16
nkptgw 1
nomegasf1 100
nomegasf2 50
nomegasf3 100
nomegasf4 100
nomegasf5 100
nomegasi1 12
nomegasi2 12
nomegasi3 10
nomegasi4 10
nomegasi5 10
npweps1 0
npweps2 15
npweps3 0
npweps4 0
npweps5 0
npwsigx1 0
npwsigx2 0
npwsigx3 59
npwsigx4 59
npwsigx5 59
npwwfn1 0
npwwfn2 283
npwwfn3 283
npwwfn4 283
npwwfn5 283
nstep 50
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 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 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
occ5 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
omegasimax1 1.83746627E+00 Hartree
omegasimax2 1.83746627E+00 Hartree
omegasimax3 3.67493254E-01 Hartree
omegasimax4 3.67493254E-01 Hartree
omegasimax5 3.67493254E-01 Hartree
optdriver1 0
optdriver2 3
optdriver3 4
optdriver4 4
optdriver5 4
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
spbroad1 1.00000000E-01 Hartree
spbroad2 3.67493254E-02 Hartree
spbroad3 1.00000000E-01 Hartree
spbroad4 1.00000000E-01 Hartree
spbroad5 1.00000000E-01 Hartree
spgroup 227
spmeth1 0
spmeth2 2
spmeth3 0
spmeth4 0
spmeth5 0
strten1 2.7686406174E-05 2.7686406174E-05 2.7686406174E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 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
symsigma 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tolwfr 1.00000000E-10
typat 1 1
wtk 0.00463 0.03704 0.03704 0.01852 0.02778 0.11111
0.11111 0.11111 0.05556 0.02778 0.11111 0.05556
0.01389 0.11111 0.11111 0.05556
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3516508850E+00 1.3516508850E+00 1.3516508850E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5542500000E+00 2.5542500000E+00 2.5542500000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
- 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= 21.9 wall= 22.0
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 10 COMMENTs to log file.
+Overall time at end (sec) : cpu= 21.9 wall= 22.0
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