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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h10 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v5_t67/t67.abi
- output file -> t67.abo
- root for input files -> t67i
- root for output files -> t67o
DATASET 1 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 15 mffmem = 1 mkmem = 2
mpw = 89 nfft = 3375 nkpt = 2
================================================================================
P This job should need less than 1.889 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.043 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 2 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 2
mpw = 89 nfft = 3375 nkpt = 2
================================================================================
P This job should need less than 1.870 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.029 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 3 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 2
mpw = 89 nfft = 3375 nkpt = 2
================================================================================
P This job should need less than 1.870 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.029 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 4 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 2
mpw = 89 nfft = 3375 nkpt = 2
================================================================================
P This job should need less than 1.870 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.029 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 5 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 2
mpw = 89 nfft = 3375 nkpt = 2
================================================================================
P This job should need less than 1.870 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.029 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 6 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 2
mpw = 89 nfft = 3375 nkpt = 2
================================================================================
P This job should need less than 1.870 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.029 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 7 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 7.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 2
mpw = 89 nfft = 3375 nkpt = 2
================================================================================
P This job should need less than 1.870 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.029 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 7.8700000000E+00 7.8700000000E+00 7.8700000000E+00 Bohr
amu 1.20110000E+01 2.80855000E+01
bdgw3 4 5
bdgw4 4 5
bdgw6 4 5
bdgw7 4 5
ecut 6.00000000E+00 Hartree
ecuteps 2.54958951E+00 Hartree
ecutsigx 2.54958951E+00 Hartree
ecutwfn 6.00000000E+00 Hartree
enunit 2
- fftalg 512
getscr1 0
getscr2 0
getscr3 2
getscr4 2
getscr5 0
getscr6 5
getscr7 5
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
getwfk6 1
getwfk7 1
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 3
gw_icutcoul4 3
gw_icutcoul5 6
gw_icutcoul6 3
gw_icutcoul7 3
intxc 1
jdtset 1 2 3 4 5 6 7
kpt -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kptgw3 2.50000000E-01 7.50000000E-01 2.50000000E-01
kptgw4 2.50000000E-01 7.50000000E-01 2.50000000E-01
kptgw6 2.50000000E-01 7.50000000E-01 2.50000000E-01
kptgw7 2.50000000E-01 7.50000000E-01 2.50000000E-01
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 1.57400000E+01
mbpt_sciss1 0.00000000E+00 Hartree
mbpt_sciss2 0.00000000E+00 Hartree
mbpt_sciss3 0.00000000E+00 Hartree
mbpt_sciss4 3.67493254E-02 Hartree
mbpt_sciss5 3.67493254E-02 Hartree
mbpt_sciss6 0.00000000E+00 Hartree
mbpt_sciss7 3.67493254E-02 Hartree
P mkmem 2
natom 2
nband1 15
nband2 10
nband3 10
nband4 10
nband5 10
nband6 10
nband7 10
nbdbuf1 5
nbdbuf2 0
nbdbuf3 0
nbdbuf4 0
nbdbuf5 0
nbdbuf6 0
nbdbuf7 0
ndtset 7
ngfft 15 15 15
nkpt 2
nkptgw1 0
nkptgw2 0
nkptgw3 1
nkptgw4 1
nkptgw5 0
nkptgw6 1
nkptgw7 1
nline1 3
nline2 4
nline3 4
nline4 4
nline5 4
nline6 4
nline7 4
npweps1 0
npweps2 27
npweps3 27
npweps4 27
npweps5 27
npweps6 27
npweps7 27
npwsigx1 0
npwsigx2 27
npwsigx3 27
npwsigx4 27
npwsigx5 27
npwsigx6 27
npwsigx7 27
npwwfn1 0
npwwfn2 65
npwwfn3 65
npwwfn4 65
npwwfn5 65
npwwfn6 65
npwwfn7 65
nstep1 10
nstep2 30
nstep3 30
nstep4 30
nstep5 30
nstep6 30
nstep7 30
nsym 24
ntypat 2
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
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
occ4 2.000000 2.000000 2.000000 2.000000 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
occ6 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ7 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 3
optdriver3 4
optdriver4 4
optdriver5 3
optdriver6 4
optdriver7 4
ppmfrq1 0.00000000E+00 Hartree
ppmfrq2 5.00003971E-01 Hartree
ppmfrq3 5.00003971E-01 Hartree
ppmfrq4 0.00000000E+00 Hartree
ppmfrq5 5.00003971E-01 Hartree
ppmfrq6 0.00000000E+00 Hartree
ppmfrq7 0.00000000E+00 Hartree
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 216
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
symsigma 0
tolwfr1 1.00000000E-16
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
tolwfr6 0.00000000E+00
tolwfr7 0.00000000E+00
typat 1 2
wtk 0.75000 0.25000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0411561579E+00 1.0411561579E+00 1.0411561579E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9675000000E+00 1.9675000000E+00 1.9675000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
zcut1 3.67493260E-03 Hartree
zcut2 3.67493260E-03 Hartree
zcut3 3.67493254E-03 Hartree
zcut4 3.67493254E-03 Hartree
zcut5 3.67493260E-03 Hartree
zcut6 3.67493254E-03 Hartree
zcut7 3.67493254E-03 Hartree
znucl 6.00000 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.
chkinp: Checking input parameters for consistency, jdtset= 6.
chkinp: Checking input parameters for consistency, jdtset= 7.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 2, mband: 15, nsppol: 1, nspinor: 1, nspden: 1, mpw: 89, }
cutoff_energies: {ecut: 6.0, 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 3.9350000 3.9350000 G(1)= -0.1270648 0.1270648 0.1270648
R(2)= 3.9350000 0.0000000 3.9350000 G(2)= 0.1270648 -0.1270648 0.1270648
R(3)= 3.9350000 3.9350000 0.0000000 G(3)= 0.1270648 0.1270648 -0.1270648
Unit cell volume ucvol= 1.2186085E+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= 15 15 15
ecut(hartree)= 6.000 => boxcut(ratio)= 2.29315
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.887793 Hartrees makes boxcut=2
--- 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/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/6c.pspnc
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
- 6.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 10.372 24.987 1 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 15.431 21.987 0 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.83985002509544 0.99012430797080 0.51184907750884 rchrg,fchrg,qchrg
pspatm : epsatm= 0.92590353
--- l ekb(1:nproj) -->
0 4.921466
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 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
1.88781868E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 87.500 87.461
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -10.124032588764 -1.012E+01 7.316E-04 3.642E+00
ETOT 2 -10.129071142652 -5.039E-03 5.962E-09 2.518E-01
ETOT 3 -10.129548945725 -4.778E-04 4.496E-05 1.238E-02
ETOT 4 -10.129569284014 -2.034E-05 1.344E-06 2.153E-05
ETOT 5 -10.129569298281 -1.427E-08 2.754E-09 9.790E-08
ETOT 6 -10.129569298348 -6.777E-11 1.350E-11 3.503E-10
ETOT 7 -10.129569298349 -6.573E-13 4.158E-14 1.610E-12
ETOT 8 -10.129569298349 1.066E-14 2.288E-16 3.478E-14
ETOT 9 -10.129569298349 1.190E-13 1.559E-17 1.472E-16
At SCF step 9 max residual= 1.56E-17 < tolwfr= 1.00E-16 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.41673996E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.41673996E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.41673996E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.9350000, 3.9350000, ]
- [ 3.9350000, 0.0000000, 3.9350000, ]
- [ 3.9350000, 3.9350000, 0.0000000, ]
lattice_lengths: [ 5.56493, 5.56493, 5.56493, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2186085E+02
convergence: {deltae: 1.190E-13, res2: 1.472E-16, residm: 1.559E-17, diffor: null, }
etotal : -1.01295693E+01
entropy : 0.00000000E+00
fermie : 4.19524051E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.41673996E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.41673996E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.41673996E-05, ]
pressure_GPa: 4.1682E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ 7.84788044E-24, 7.84788044E-24, -2.35436413E-23, ]
- [ -7.84788044E-24, -7.84788044E-24, 2.35436413E-23, ]
force_length_stats: {min: 2.60284748E-23, max: 2.60284748E-23, mean: 2.60284748E-23, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.49485921
2 2.00000 2.28547683
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 52.167E-19; max= 15.590E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 1.0060E-22; max dE/dt= 1.4117E-22; 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 1.04115615790083 1.04115615790082 1.04115615790083
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 1.5027547E-23 2.3543641E-23 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= 7.7274747E-22 1.2106626E-21 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.870000000000 7.870000000000 7.870000000000 bohr
= 4.164624631603 4.164624631603 4.164624631603 angstroms
prteigrs : about to open file t67o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.41952 Average Vxc (hartree)= -0.45130
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 15, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.07284 0.12378 0.25468 0.33296 0.54480 0.74296 0.84457 0.85043
1.02148 1.12744 1.22395 1.29712 1.30731 1.52368 1.57790
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 11.41583 Average Vxc (eV)= -12.28051
Eigenvalues ( eV ) for nkpt= 2 k points:
kpt# 1, nband= 15, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-1.98211 3.36829 6.93010 9.06018 14.82475 20.21694 22.98194 23.14134
27.79597 30.67926 33.30530 35.29649 35.57359 41.46158 42.93679
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 : 5.27900383612504E+00
hartree : 8.84620739883146E-01
xc : -4.03531789255688E+00
Ewald energy : -1.09515589207458E+01
psp_core : 1.54915928225155E-01
local_psp : -3.35677946360776E+00
non_local_psp : 1.89554647432813E+00
total_energy : -1.01295692983490E+01
total_energy_eV : -2.75639598513844E+02
band_energy : 1.40659249088764E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.41673996E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.41673996E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.41673996E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 4.1682E-01 GPa]
- sigma(1 1)= -4.16819218E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -4.16819218E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -4.16819218E-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: 2, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 89, }
cutoff_energies: {ecut: 6.0, 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 3.9350000 3.9350000 G(1)= -0.1270648 0.1270648 0.1270648
R(2)= 3.9350000 0.0000000 3.9350000 G(2)= 0.1270648 -0.1270648 0.1270648
R(3)= 3.9350000 3.9350000 0.0000000 G(3)= 0.1270648 0.1270648 -0.1270648
Unit cell volume ucvol= 1.2186085E+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 : 2
Reduced coordinates and weights :
1) -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.75000
2) -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.25000
Together with 24 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
2) -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.37500
3) 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.09375
4) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
5) -2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.18750
6) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
Together with 24 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 9x 9x 9
total number of points = 729
- screening: taking advantage of time-reversal symmetry
- Maximum band index for partially occupied states nbvw = 4
- Remaining bands to be divided among processors nbcw = 6
- Number of bands treated by each node ~6
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.065649
r_s = 1.5378
omega_plasma = 24.7154 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 0.000000E+00 1.360580E+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 -7.031 -0.404 -0.404 -0.404 -0.460 -1.228 -1.228 -1.228
-0.000 0.000 -0.000 -0.000 0.000 -1.564 -0.105 -0.105 -0.105
chi0(G,G') at the 2 th omega 0.0000 13.6058 [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 -3.854 -0.234 -0.234 -0.234 -0.701 -0.604 -0.604 -0.604
-0.000 0.000 -0.000 0.000 -0.000 -0.794 -0.048 -0.048 -0.048
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 13.1894
dielectric constant without local fields = 14.1000
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 16.37 [%]
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
0.076 0.008 -0.025 0.025 -0.008 -0.008 0.025 -0.025 0.008
0.000 0.001 -0.004 0.004 -0.001 0.001 -0.004 0.004 -0.001
1 2 3 4 5 6 7 8 9
0.076 0.008 -0.025 0.025 -0.008 -0.008 0.025 -0.025 0.008
0.000 -0.001 0.004 -0.004 0.001 -0.001 0.004 -0.004 0.001
Upper and lower wings at the 2 th omega 0.0000 13.6058 [eV]
1 2 3 4 5 6 7 8 9
0.293 0.011 -0.032 0.032 -0.011 -0.011 0.032 -0.032 0.011
0.000 0.002 -0.007 0.007 -0.002 0.002 -0.007 0.007 -0.002
1 2 3 4 5 6 7 8 9
0.293 0.011 -0.032 0.032 -0.011 -0.011 0.032 -0.032 0.011
0.000 -0.002 0.007 -0.007 0.002 -0.002 0.007 -0.007 0.002
--------------------------------------------------------------------------------
q-point number 2 q = (-0.250000, 0.000000, 0.250000) [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 -7.810 0.492 -1.471 -1.503 -1.503 -1.471 0.492 -1.503 -1.503
0.000 -0.204 -0.587 -0.663 -0.663 0.587 0.204 0.663 0.663
2 0.492 -8.649 -0.403 -0.005 -0.005 -1.102 -0.332 -1.400 -1.400
0.204 0.000 0.149 0.047 0.047 -0.969 -0.478 -0.014 -0.014
chi0(G,G') at the 2 th omega 0.0000 13.6058 [eV]
1 2 3 4 5 6 7 8 9
1 -3.229 0.222 -0.646 -0.653 -0.653 -0.646 0.222 -0.653 -0.653
0.000 -0.028 -0.289 -0.271 -0.271 0.289 0.028 0.271 0.271
2 0.222 -4.327 -0.215 -0.174 -0.174 -0.742 -0.295 -0.631 -0.631
0.028 0.000 0.064 0.018 0.018 -0.565 -0.159 -0.036 -0.036
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 45.55 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.000000, 0.500000, 0.500000) [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 -8.749 -1.275 -1.288 -1.275 -1.288 -1.288 -1.275 -1.288 -1.275
0.000 -0.522 -0.671 -0.522 -0.671 0.671 0.522 0.671 0.522
2 -1.275 -8.175 -0.359 1.274 -0.359 -1.039 -1.279 -0.881 -1.279
0.522 0.000 -0.006 0.000 -0.006 -0.523 0.000 0.024 0.000
chi0(G,G') at the 2 th omega 0.0000 13.6058 [eV]
1 2 3 4 5 6 7 8 9
1 -4.175 -0.592 -0.657 -0.592 -0.657 -0.657 -0.592 -0.657 -0.592
0.000 -0.272 -0.311 -0.272 -0.311 0.311 0.272 0.311 0.272
2 -0.592 -4.233 -0.166 0.186 -0.166 -0.706 -0.662 -0.430 -0.662
0.272 0.000 0.016 -0.000 0.016 -0.339 0.000 0.016 0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 37.02 [%]
--------------------------------------------------------------------------------
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 -7.630 -1.021 -1.170 -1.170 -1.170 2.341 -1.519 -1.519 -1.519
0.000 -0.580 -0.658 -0.658 -0.658 -0.439 0.637 0.637 0.637
2 -1.021 -3.943 0.044 0.044 0.044 -0.769 -0.701 -0.701 -0.701
0.580 0.000 -0.028 -0.028 -0.028 -1.103 0.087 0.087 0.087
chi0(G,G') at the 2 th omega 0.0000 13.6058 [eV]
1 2 3 4 5 6 7 8 9
1 -3.814 -0.580 -0.629 -0.629 -0.629 0.875 -0.700 -0.700 -0.700
0.000 -0.334 -0.298 -0.298 -0.298 -0.227 0.319 0.319 0.319
2 -0.580 -2.048 -0.028 -0.028 -0.028 -0.550 -0.383 -0.383 -0.383
0.334 0.000 -0.028 -0.028 -0.028 -0.585 0.019 0.019 0.019
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 43.29 [%]
--------------------------------------------------------------------------------
q-point number 5 q = (-0.250000, 0.000000,-0.250000) [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 -5.874 -0.025 -0.025 -1.500 -1.500 -1.500 -1.500 -0.025 -0.025
0.000 -0.233 -0.233 -0.534 -0.534 0.534 0.534 0.233 0.233
2 -0.025 -7.890 0.785 -0.581 -0.581 -0.990 -1.153 -1.241 -1.241
0.233 0.000 0.000 0.088 0.088 -1.064 -0.041 -0.104 -0.104
chi0(G,G') at the 2 th omega 0.0000 13.6058 [eV]
1 2 3 4 5 6 7 8 9
1 -2.120 -0.014 -0.014 -0.584 -0.584 -0.584 -0.584 -0.014 -0.014
0.000 -0.078 -0.078 -0.207 -0.207 0.207 0.207 0.078 0.078
2 -0.014 -4.132 0.022 -0.279 -0.279 -0.788 -0.583 -0.636 -0.636
0.078 0.000 -0.000 0.033 0.033 -0.619 -0.004 -0.079 -0.079
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 59.68 [%]
--------------------------------------------------------------------------------
q-point number 6 q = (-0.250000, 0.500000, 0.250000) [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 -9.281 -0.983 -1.325 -1.731 -1.204 -1.204 -1.731 -1.325 -0.983
0.000 -0.599 -0.765 -0.678 -0.658 0.658 0.678 0.765 0.599
2 -0.983 -9.281 -0.339 0.505 -0.455 -1.108 -1.282 -1.187 -0.306
0.599 0.000 0.024 0.000 0.048 -0.601 0.000 0.046 -0.000
chi0(G,G') at the 2 th omega 0.0000 13.6058 [eV]
1 2 3 4 5 6 7 8 9
1 -4.318 -0.376 -0.707 -0.807 -0.577 -0.577 -0.807 -0.707 -0.376
0.000 -0.233 -0.329 -0.342 -0.324 0.324 0.342 0.329 0.233
2 -0.376 -4.318 -0.258 -0.029 -0.120 -0.618 -0.610 -0.474 -0.128
0.233 0.000 0.038 0.000 0.032 -0.315 0.000 0.003 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 36.18 [%]
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 2, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 89, }
cutoff_energies: {ecut: 6.0, 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 3.9350000 3.9350000 G(1)= -0.1270648 0.1270648 0.1270648
R(2)= 3.9350000 0.0000000 3.9350000 G(2)= 0.1270648 -0.1270648 0.1270648
R(3)= 3.9350000 3.9350000 0.0000000 G(3)= 0.1270648 0.1270648 -0.1270648
Unit cell volume ucvol= 1.2186085E+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 : 2
Reduced coordinates and weights :
1) -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.75000
2) -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.25000
Together with 24 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
2) -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.37500
3) 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.09375
4) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
5) -2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.18750
6) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
Together with 24 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 9x 9x 9
total number of points = 729
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.065649
r_s = 1.5378
omega_plasma = 24.7154 [eV]
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 5.7646 [eV], located at k-point : -0.2500 0.5000 0.0000
Fundamental gap = 3.4089 [eV], Top of valence bands at : -0.2500 0.0000 0.0000
Bottom of conduction at : -0.2500 0.5000 0.0000
SIGMA fundamental parameters:
PLASMON POLE MODEL 1
number of plane-waves for SigmaX 27
number of plane-waves for SigmaC and W 27
number of plane-waves for wavefunctions 65
number of bands 10
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 2
number of q-points in IBZ 6
number of symmetry operations 24
number of k-points in BZ 32
number of q-points in BZ 32
number of frequencies for dSigma/dE 9
frequency step for dSigma/dE [eV] 0.25
number of omega for Sigma on real axis 0
max omega for Sigma on real axis [eV] 0.00
zcut for avoiding poles [eV] 0.10
EPSILON^-1 parameters (SCR file):
dimension of the eps^-1 matrix on file 27
dimension of the eps^-1 matrix used 27
number of plane-waves for wavefunctions 65
number of bands 10
number of q-points in IBZ 6
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 : [ 0.250, 0.750, 0.250, ]
spin : 1
KS_gap : 5.765
QP_gap : 6.667
Delta_QP_KS: 0.903
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
4 9.060 -13.805 -16.189 3.740 0.809 -0.236 -12.707 1.098 10.158
5 14.825 -11.453 -5.994 -3.070 0.838 -0.194 -9.452 2.001 16.825
...
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 2, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 89, }
cutoff_energies: {ecut: 6.0, 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 3.9350000 3.9350000 G(1)= -0.1270648 0.1270648 0.1270648
R(2)= 3.9350000 0.0000000 3.9350000 G(2)= 0.1270648 -0.1270648 0.1270648
R(3)= 3.9350000 3.9350000 0.0000000 G(3)= 0.1270648 0.1270648 -0.1270648
Unit cell volume ucvol= 1.2186085E+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 : 2
Reduced coordinates and weights :
1) -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.75000
2) -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.25000
Together with 24 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
2) -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.37500
3) 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.09375
4) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
5) -2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.18750
6) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
Together with 24 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 9x 9x 9
total number of points = 729
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.065649
r_s = 1.5378
omega_plasma = 24.7154 [eV]
sigma : performing a first self-consistency
update of the energies in G by a scissor operator
applying a scissor operator of 1.00000 [eV]
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 5.7646 [eV], located at k-point : -0.2500 0.5000 0.0000
Fundamental gap = 3.4089 [eV], Top of valence bands at : -0.2500 0.0000 0.0000
Bottom of conduction at : -0.2500 0.5000 0.0000
SIGMA fundamental parameters:
PLASMON POLE MODEL 1
number of plane-waves for SigmaX 27
number of plane-waves for SigmaC and W 27
number of plane-waves for wavefunctions 65
number of bands 10
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 2
number of q-points in IBZ 6
number of symmetry operations 24
number of k-points in BZ 32
number of q-points in BZ 32
number of frequencies for dSigma/dE 9
frequency step for dSigma/dE [eV] 0.25
number of omega for Sigma on real axis 0
max omega for Sigma on real axis [eV] 0.00
zcut for avoiding poles [eV] 0.10
scissor energy [eV] 1.00
EPSILON^-1 parameters (SCR file):
dimension of the eps^-1 matrix on file 27
dimension of the eps^-1 matrix used 27
number of plane-waves for wavefunctions 65
number of bands 10
number of q-points in IBZ 6
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 : [ 0.250, 0.750, 0.250, ]
spin : 1
KS_gap : 5.765
QP_gap : 6.777
Delta_QP_KS: 1.012
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
4 9.060 -13.805 -16.189 3.772 0.811 -0.234 -12.680 1.126 10.186
5 14.825 -11.453 -5.994 -3.102 0.839 -0.192 -9.315 2.138 16.963
...
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 2, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 89, }
cutoff_energies: {ecut: 6.0, 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 3.9350000 3.9350000 G(1)= -0.1270648 0.1270648 0.1270648
R(2)= 3.9350000 0.0000000 3.9350000 G(2)= 0.1270648 -0.1270648 0.1270648
R(3)= 3.9350000 3.9350000 0.0000000 G(3)= 0.1270648 0.1270648 -0.1270648
Unit cell volume ucvol= 1.2186085E+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 : 2
Reduced coordinates and weights :
1) -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.75000
2) -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.25000
Together with 24 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
2) -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.37500
3) 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.09375
4) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
5) -2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.18750
6) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
Together with 24 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 9x 9x 9
total number of points = 729
- screening: taking advantage of time-reversal symmetry
- Maximum band index for partially occupied states nbvw = 4
- Remaining bands to be divided among processors nbcw = 6
- Number of bands treated by each node ~6
screening : performing a first self-consistency
update of the energies in W by a scissor operator
applying a scissor operator of [eV] : 1.000
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.065649
r_s = 1.5378
omega_plasma = 24.7154 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 0.000000E+00 1.360580E+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 -6.558 -0.382 -0.382 -0.382 -0.495 -1.136 -1.136 -1.136
-0.000 0.000 -0.000 0.000 0.000 -1.447 -0.097 -0.097 -0.097
chi0(G,G') at the 2 th omega 0.0000 13.6058 [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 -3.825 -0.232 -0.232 -0.232 -0.673 -0.603 -0.603 -0.603
-0.000 0.000 -0.000 0.000 -0.000 -0.791 -0.048 -0.048 -0.048
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 11.5914
dielectric constant without local fields = 12.3110
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 17.26 [%]
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
0.086 0.009 -0.026 0.026 -0.009 -0.009 0.026 -0.026 0.009
-0.000 0.001 -0.004 0.004 -0.001 0.001 -0.004 0.004 -0.001
1 2 3 4 5 6 7 8 9
0.086 0.009 -0.026 0.026 -0.009 -0.009 0.026 -0.026 0.009
-0.000 -0.001 0.004 -0.004 0.001 -0.001 0.004 -0.004 0.001
Upper and lower wings at the 2 th omega 0.0000 13.6058 [eV]
1 2 3 4 5 6 7 8 9
0.277 0.010 -0.031 0.031 -0.010 -0.010 0.031 -0.031 0.010
0.000 0.002 -0.006 0.006 -0.002 0.002 -0.006 0.006 -0.002
1 2 3 4 5 6 7 8 9
0.277 0.010 -0.031 0.031 -0.010 -0.010 0.031 -0.031 0.010
0.000 -0.002 0.006 -0.006 0.002 -0.002 0.006 -0.006 0.002
--------------------------------------------------------------------------------
q-point number 2 q = (-0.250000, 0.000000, 0.250000) [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 -7.127 0.457 -1.346 -1.375 -1.375 -1.346 0.457 -1.375 -1.375
0.000 -0.178 -0.545 -0.605 -0.605 0.545 0.178 0.605 0.605
2 0.457 -7.984 -0.385 -0.045 -0.045 -1.051 -0.340 -1.276 -1.276
0.178 0.000 0.137 0.042 0.042 -0.909 -0.436 -0.019 -0.019
chi0(G,G') at the 2 th omega 0.0000 13.6058 [eV]
1 2 3 4 5 6 7 8 9
1 -3.258 0.223 -0.649 -0.656 -0.656 -0.649 0.223 -0.656 -0.656
0.000 -0.032 -0.288 -0.274 -0.274 0.288 0.032 0.274 0.274
2 0.223 -4.312 -0.215 -0.165 -0.165 -0.729 -0.288 -0.632 -0.632
0.032 0.000 0.064 0.018 0.018 -0.558 -0.164 -0.034 -0.034
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 49.08 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.000000, 0.500000, 0.500000) [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 -8.025 -1.170 -1.179 -1.170 -1.179 -1.179 -1.170 -1.179 -1.170
0.000 -0.491 -0.609 -0.491 -0.609 0.609 0.491 0.609 0.491
2 -1.170 -7.578 -0.331 1.103 -0.331 -0.998 -1.188 -0.804 -1.188
0.491 0.000 -0.001 0.000 -0.001 -0.495 0.000 0.026 0.000
chi0(G,G') at the 2 th omega 0.0000 13.6058 [eV]
1 2 3 4 5 6 7 8 9
1 -4.167 -0.592 -0.653 -0.592 -0.653 -0.653 -0.592 -0.653 -0.592
0.000 -0.271 -0.311 -0.271 -0.311 0.311 0.271 0.311 0.271
2 -0.592 -4.212 -0.166 0.209 -0.166 -0.695 -0.658 -0.429 -0.658
0.271 0.000 0.015 0.000 0.015 -0.334 0.000 0.016 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 39.46 [%]
--------------------------------------------------------------------------------
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 -7.072 -0.950 -1.093 -1.093 -1.093 2.120 -1.384 -1.384 -1.384
0.000 -0.550 -0.606 -0.606 -0.606 -0.402 0.586 0.586 0.586
2 -0.950 -3.647 0.027 0.027 0.027 -0.743 -0.645 -0.645 -0.645
0.550 0.000 -0.031 -0.031 -0.031 -1.029 0.075 0.075 0.075
chi0(G,G') at the 2 th omega 0.0000 13.6058 [eV]
1 2 3 4 5 6 7 8 9
1 -3.802 -0.573 -0.624 -0.624 -0.624 0.888 -0.699 -0.699 -0.699
0.000 -0.331 -0.298 -0.298 -0.298 -0.226 0.318 0.318 0.318
2 -0.573 -2.036 -0.026 -0.026 -0.026 -0.539 -0.379 -0.379 -0.379
0.331 0.000 -0.027 -0.027 -0.027 -0.581 0.020 0.020 0.020
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 46.35 [%]
--------------------------------------------------------------------------------
q-point number 5 q = (-0.250000, 0.000000,-0.250000) [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 -5.300 -0.033 -0.033 -1.352 -1.352 -1.352 -1.352 -0.033 -0.033
0.000 -0.215 -0.215 -0.482 -0.482 0.482 0.482 0.215 0.215
2 -0.033 -7.319 0.660 -0.542 -0.542 -0.966 -1.069 -1.152 -1.152
0.215 0.000 0.000 0.080 0.080 -0.991 -0.032 -0.101 -0.101
chi0(G,G') at the 2 th omega 0.0000 13.6058 [eV]
1 2 3 4 5 6 7 8 9
1 -2.159 -0.015 -0.015 -0.591 -0.591 -0.591 -0.591 -0.015 -0.015
0.000 -0.081 -0.081 -0.210 -0.210 0.210 0.210 0.081 0.081
2 -0.015 -4.109 0.042 -0.279 -0.279 -0.771 -0.581 -0.633 -0.633
0.081 0.000 -0.000 0.033 0.033 -0.612 -0.004 -0.077 -0.077
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 65.05 [%]
--------------------------------------------------------------------------------
q-point number 6 q = (-0.250000, 0.500000, 0.250000) [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 -8.493 -0.886 -1.224 -1.581 -1.102 -1.102 -1.581 -1.224 -0.886
0.000 -0.549 -0.689 -0.627 -0.607 0.607 0.627 0.689 0.549
2 -0.886 -8.493 -0.349 0.411 -0.391 -1.039 -1.172 -1.059 -0.286
0.549 0.000 0.029 0.000 0.048 -0.554 -0.000 0.042 -0.000
chi0(G,G') at the 2 th omega 0.0000 13.6058 [eV]
1 2 3 4 5 6 7 8 9
1 -4.317 -0.381 -0.701 -0.806 -0.576 -0.576 -0.806 -0.701 -0.381
0.000 -0.237 -0.330 -0.341 -0.323 0.323 0.341 0.330 0.237
2 -0.381 -4.317 -0.254 -0.015 -0.124 -0.613 -0.608 -0.477 -0.130
0.237 0.000 0.037 0.000 0.032 -0.313 -0.000 0.004 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 38.54 [%]
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 2, nkpt: 2, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 89, }
cutoff_energies: {ecut: 6.0, 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 5.
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 3.9350000 3.9350000 G(1)= -0.1270648 0.1270648 0.1270648
R(2)= 3.9350000 0.0000000 3.9350000 G(2)= 0.1270648 -0.1270648 0.1270648
R(3)= 3.9350000 3.9350000 0.0000000 G(3)= 0.1270648 0.1270648 -0.1270648
Unit cell volume ucvol= 1.2186085E+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 : 2
Reduced coordinates and weights :
1) -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.75000
2) -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.25000
Together with 24 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
2) -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.37500
3) 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.09375
4) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
5) -2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.18750
6) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
Together with 24 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 9x 9x 9
total number of points = 729
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.065649
r_s = 1.5378
omega_plasma = 24.7154 [eV]
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 5.7646 [eV], located at k-point : -0.2500 0.5000 0.0000
Fundamental gap = 3.4089 [eV], Top of valence bands at : -0.2500 0.0000 0.0000
Bottom of conduction at : -0.2500 0.5000 0.0000
SIGMA fundamental parameters:
PLASMON POLE MODEL 1
number of plane-waves for SigmaX 27
number of plane-waves for SigmaC and W 27
number of plane-waves for wavefunctions 65
number of bands 10
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 2
number of q-points in IBZ 6
number of symmetry operations 24
number of k-points in BZ 32
number of q-points in BZ 32
number of frequencies for dSigma/dE 9
frequency step for dSigma/dE [eV] 0.25
number of omega for Sigma on real axis 0
max omega for Sigma on real axis [eV] 0.00
zcut for avoiding poles [eV] 0.10
EPSILON^-1 parameters (SCR file):
dimension of the eps^-1 matrix on file 27
dimension of the eps^-1 matrix used 27
number of plane-waves for wavefunctions 65
number of bands 10
number of q-points in IBZ 6
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: 6, }
kpoint : [ 0.250, 0.750, 0.250, ]
spin : 1
KS_gap : 5.765
QP_gap : 6.784
Delta_QP_KS: 1.019
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
4 9.060 -13.805 -16.189 3.657 0.821 -0.218 -12.760 1.046 10.106
5 14.825 -11.453 -5.994 -3.023 0.848 -0.180 -9.388 2.065 16.890
...
================================================================================
== DATASET 7 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 7, }
dimensions: {natom: 2, nkpt: 2, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 89, }
cutoff_energies: {ecut: 6.0, 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 5.
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 3.9350000 3.9350000 G(1)= -0.1270648 0.1270648 0.1270648
R(2)= 3.9350000 0.0000000 3.9350000 G(2)= 0.1270648 -0.1270648 0.1270648
R(3)= 3.9350000 3.9350000 0.0000000 G(3)= 0.1270648 0.1270648 -0.1270648
Unit cell volume ucvol= 1.2186085E+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 : 2
Reduced coordinates and weights :
1) -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.75000
2) -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.25000
Together with 24 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
2) -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.37500
3) 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.09375
4) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
5) -2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.18750
6) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
Together with 24 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 9x 9x 9
total number of points = 729
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.065649
r_s = 1.5378
omega_plasma = 24.7154 [eV]
sigma : performing a first self-consistency
update of the energies in G by a scissor operator
applying a scissor operator of 1.00000 [eV]
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 5.7646 [eV], located at k-point : -0.2500 0.5000 0.0000
Fundamental gap = 3.4089 [eV], Top of valence bands at : -0.2500 0.0000 0.0000
Bottom of conduction at : -0.2500 0.5000 0.0000
SIGMA fundamental parameters:
PLASMON POLE MODEL 1
number of plane-waves for SigmaX 27
number of plane-waves for SigmaC and W 27
number of plane-waves for wavefunctions 65
number of bands 10
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 2
number of q-points in IBZ 6
number of symmetry operations 24
number of k-points in BZ 32
number of q-points in BZ 32
number of frequencies for dSigma/dE 9
frequency step for dSigma/dE [eV] 0.25
number of omega for Sigma on real axis 0
max omega for Sigma on real axis [eV] 0.00
zcut for avoiding poles [eV] 0.10
scissor energy [eV] 1.00
EPSILON^-1 parameters (SCR file):
dimension of the eps^-1 matrix on file 27
dimension of the eps^-1 matrix used 27
number of plane-waves for wavefunctions 65
number of bands 10
number of q-points in IBZ 6
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: 7, }
kpoint : [ 0.250, 0.750, 0.250, ]
spin : 1
KS_gap : 5.765
QP_gap : 6.886
Delta_QP_KS: 1.122
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
4 9.060 -13.805 -16.189 3.688 0.822 -0.217 -12.733 1.072 10.132
5 14.825 -11.453 -5.994 -3.053 0.849 -0.178 -9.259 2.194 17.018
...
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.8700000000E+00 7.8700000000E+00 7.8700000000E+00 Bohr
amu 1.20110000E+01 2.80855000E+01
bdgw3 4 5
bdgw4 4 5
bdgw6 4 5
bdgw7 4 5
ecut 6.00000000E+00 Hartree
ecuteps 2.54958951E+00 Hartree
ecutsigx 2.54958951E+00 Hartree
ecutwfn 6.00000000E+00 Hartree
enunit 2
etotal1 -1.0129569298E+01
etotal2 0.0000000000E+00
etotal3 0.0000000000E+00
etotal4 0.0000000000E+00
etotal5 0.0000000000E+00
etotal6 0.0000000000E+00
etotal7 0.0000000000E+00
fcart1 7.8478804410E-24 7.8478804410E-24 -2.3543641323E-23
-7.8478804410E-24 -7.8478804410E-24 2.3543641323E-23
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
fcart6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getscr1 0
getscr2 0
getscr3 2
getscr4 2
getscr5 0
getscr6 5
getscr7 5
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
getwfk6 1
getwfk7 1
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 3
gw_icutcoul4 3
gw_icutcoul5 6
gw_icutcoul6 3
gw_icutcoul7 3
intxc 1
jdtset 1 2 3 4 5 6 7
kpt -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kptgw3 2.50000000E-01 7.50000000E-01 2.50000000E-01
kptgw4 2.50000000E-01 7.50000000E-01 2.50000000E-01
kptgw6 2.50000000E-01 7.50000000E-01 2.50000000E-01
kptgw7 2.50000000E-01 7.50000000E-01 2.50000000E-01
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 1.57400000E+01
mbpt_sciss1 0.00000000E+00 Hartree
mbpt_sciss2 0.00000000E+00 Hartree
mbpt_sciss3 0.00000000E+00 Hartree
mbpt_sciss4 3.67493254E-02 Hartree
mbpt_sciss5 3.67493254E-02 Hartree
mbpt_sciss6 0.00000000E+00 Hartree
mbpt_sciss7 3.67493254E-02 Hartree
P mkmem 2
natom 2
nband1 15
nband2 10
nband3 10
nband4 10
nband5 10
nband6 10
nband7 10
nbdbuf1 5
nbdbuf2 0
nbdbuf3 0
nbdbuf4 0
nbdbuf5 0
nbdbuf6 0
nbdbuf7 0
ndtset 7
ngfft 15 15 15
nkpt 2
nkptgw1 0
nkptgw2 0
nkptgw3 1
nkptgw4 1
nkptgw5 0
nkptgw6 1
nkptgw7 1
nline1 3
nline2 4
nline3 4
nline4 4
nline5 4
nline6 4
nline7 4
npweps1 0
npweps2 27
npweps3 27
npweps4 27
npweps5 27
npweps6 27
npweps7 27
npwsigx1 0
npwsigx2 27
npwsigx3 27
npwsigx4 27
npwsigx5 27
npwsigx6 27
npwsigx7 27
npwwfn1 0
npwwfn2 65
npwwfn3 65
npwwfn4 65
npwwfn5 65
npwwfn6 65
npwwfn7 65
nstep1 10
nstep2 30
nstep3 30
nstep4 30
nstep5 30
nstep6 30
nstep7 30
nsym 24
ntypat 2
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
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
occ4 2.000000 2.000000 2.000000 2.000000 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
occ6 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ7 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 3
optdriver3 4
optdriver4 4
optdriver5 3
optdriver6 4
optdriver7 4
ppmfrq1 0.00000000E+00 Hartree
ppmfrq2 5.00003971E-01 Hartree
ppmfrq3 5.00003971E-01 Hartree
ppmfrq4 0.00000000E+00 Hartree
ppmfrq5 5.00003971E-01 Hartree
ppmfrq6 0.00000000E+00 Hartree
ppmfrq7 0.00000000E+00 Hartree
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 216
strten1 -1.4167399644E-05 -1.4167399644E-05 -1.4167399644E-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
strten6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten7 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 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
symsigma 0
tolwfr1 1.00000000E-16
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
tolwfr6 0.00000000E+00
tolwfr7 0.00000000E+00
typat 1 2
wtk 0.75000 0.25000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0411561579E+00 1.0411561579E+00 1.0411561579E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9675000000E+00 1.9675000000E+00 1.9675000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
zcut1 3.67493260E-03 Hartree
zcut2 3.67493260E-03 Hartree
zcut3 3.67493254E-03 Hartree
zcut4 3.67493254E-03 Hartree
zcut5 3.67493260E-03 Hartree
zcut6 3.67493254E-03 Hartree
zcut7 3.67493254E-03 Hartree
znucl 6.00000 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= 1.7 wall= 1.7
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 16 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.7 wall= 1.7
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