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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 19h08 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v3_t30/t30.abi
- output file -> t30.abo
- root for input files -> t30i
- root for output files -> t30o
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 = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 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 = 2
mpw = 188 nfft = 4096 nkpt = 2
================================================================================
P This job should need less than 1.935 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.088 Mbytes ; DEN or POT disk file : 0.033 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 = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 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 = 10 mffmem = 1 mkmem = 2
mpw = 188 nfft = 4096 nkpt = 2
================================================================================
P This job should need less than 1.901 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.059 Mbytes ; DEN or POT disk file : 0.033 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 = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 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 = 10 mffmem = 1 mkmem = 2
mpw = 188 nfft = 4096 nkpt = 2
================================================================================
P This job should need less than 1.901 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.059 Mbytes ; DEN or POT disk file : 0.033 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 = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 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 = 10 mffmem = 1 mkmem = 2
mpw = 188 nfft = 4096 nkpt = 2
================================================================================
P This job should need less than 1.901 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.059 Mbytes ; DEN or POT disk file : 0.033 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 = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 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 = 10 mffmem = 1 mkmem = 2
mpw = 188 nfft = 4096 nkpt = 2
================================================================================
P This job should need less than 1.901 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.059 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 6 : space group Fd -3 m (#227); 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 = 16 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 = 10 mffmem = 1 mkmem = 2
mpw = 188 nfft = 4096 nkpt = 2
================================================================================
P This job should need less than 1.901 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.059 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0250000000E+01 1.0250000000E+01 1.0250000000E+01 Bohr
amu 2.80855000E+01
awtr1 1
awtr2 0
awtr3 1
awtr4 1
awtr5 1
awtr6 1
bdgw3 4 5
bdgw4 4 5
bdgw5 4 5
bdgw6 4 5
ecut 6.00000000E+00 Hartree
ecuteps 1.50304505E+00 Hartree
ecutsigx 1.50304505E+00 Hartree
ecutwfn 6.00000000E+00 Hartree
enunit 2
- fftalg 512
getscr1 0
getscr2 0
getscr3 2
getscr4 2
getscr5 2
getscr6 2
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
getwfk6 1
- gwpara 1
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 3
gw_icutcoul4 3
gw_icutcoul5 3
gw_icutcoul6 3
intxc 1
jdtset 1 2 3 4 5 6
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
kptgw5 2.50000000E-01 7.50000000E-01 2.50000000E-01
kptgw6 2.50000000E-01 7.50000000E-01 2.50000000E-01
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 2.05000000E+01
P mkmem 2
natom 2
nband1 15
nband2 10
nband3 10
nband4 10
nband5 10
nband6 10
nbdbuf1 5
nbdbuf2 0
nbdbuf3 0
nbdbuf4 0
nbdbuf5 0
nbdbuf6 0
ndtset 6
ngfft 16 16 16
nkpt 2
nkptgw1 0
nkptgw2 0
nkptgw3 1
nkptgw4 1
nkptgw5 1
nkptgw6 1
nline1 3
nline2 4
nline3 4
nline4 4
nline5 4
nline6 4
npweps1 0
npweps2 27
npweps3 27
npweps4 27
npweps5 27
npweps6 27
npwsigx1 0
npwsigx2 27
npwsigx3 27
npwsigx4 27
npwsigx5 27
npwsigx6 27
npwwfn1 0
npwwfn2 169
npwwfn3 169
npwwfn4 169
npwwfn5 169
npwwfn6 169
nstep1 10
nstep2 30
nstep3 30
nstep4 30
nstep5 30
nstep6 30
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
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
optdriver1 0
optdriver2 3
optdriver3 4
optdriver4 4
optdriver5 4
optdriver6 4
ppmodel1 1
ppmodel2 1
ppmodel3 1
ppmodel4 2
ppmodel5 3
ppmodel6 4
prtgsr 0
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 227
symchi 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
tolwfr1 1.00000000E-16
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
tolwfr6 0.00000000E+00
typat 1 1
wtk 0.75000 0.25000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3560165970E+00 1.3560165970E+00 1.3560165970E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5625000000E+00 2.5625000000E+00 2.5625000000E+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 3.67493254E-03 Hartree
zcut6 3.67493254E-03 Hartree
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.
chkinp: Checking input parameters for consistency, jdtset= 6.
================================================================================
== 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: 188, }
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 5.1250000 5.1250000 G(1)= -0.0975610 0.0975610 0.0975610
R(2)= 5.1250000 0.0000000 5.1250000 G(2)= 0.0975610 -0.0975610 0.0975610
R(3)= 5.1250000 5.1250000 0.0000000 G(3)= 0.0975610 0.0975610 -0.0975610
Unit cell volume ucvol= 2.6922266E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00203
--- 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 187.750 187.749
================================================================================
--- !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 -8.8541871011182 -8.854E+00 8.316E-04 3.023E+00
ETOT 2 -8.8589846693218 -4.798E-03 1.144E-07 1.283E-01
ETOT 3 -8.8591139438116 -1.293E-04 6.953E-06 2.588E-03
ETOT 4 -8.8591156624155 -1.719E-06 1.780E-07 7.346E-06
ETOT 5 -8.8591156691175 -6.702E-09 5.915E-10 7.408E-09
ETOT 6 -8.8591156691241 -6.647E-12 2.221E-13 8.464E-11
ETOT 7 -8.8591156691242 -7.638E-14 2.832E-15 3.853E-13
ETOT 8 -8.8591156691242 5.329E-15 9.474E-17 1.846E-15
At SCF step 8 max residual= 9.47E-17 < tolwfr= 1.00E-16 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.50965735E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 9.50965735E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.50965735E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1250000, 5.1250000, ]
- [ 5.1250000, 0.0000000, 5.1250000, ]
- [ 5.1250000, 5.1250000, 0.0000000, ]
lattice_lengths: [ 7.24784, 7.24784, 7.24784, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.6922266E+02
convergence: {deltae: 5.329E-15, res2: 1.846E-15, residm: 9.474E-17, diffor: null, }
etotal : -8.85911567E+00
entropy : 0.00000000E+00
fermie : 1.87386398E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.50965735E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 9.50965735E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.50965735E-05, ]
pressure_GPa: -2.7978E+00
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
- [ 3.07848158E-31, -3.07848158E-31, -3.07848158E-31, ]
- [ -3.07848158E-31, 3.07848158E-31, 3.07848158E-31, ]
force_length_stats: {min: 5.33208651E-31, max: 5.33208651E-31, mean: 5.33208651E-31, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.85645772
2 2.00000 1.85645772
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 64.485E-18; max= 94.743E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 2.2722E-30; max dE/dt= 1.0518E-30; 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 1.35601659701187 1.35601659701187 1.35601659701187
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 3.0784816E-31 3.0784816E-31 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= 1.5830187E-29 1.5830187E-29 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.250000000000 10.250000000000 10.250000000000 bohr
= 5.424066388047 5.424066388047 5.424066388047 angstroms
prteigrs : about to open file t30o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.18739 Average Vxc (hartree)= -0.35276
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 15, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.12516 -0.02027 0.08318 0.13306 0.26870 0.37799 0.42406 0.43446
0.58744 0.60913 0.66995 0.67872 0.68638 0.83393 0.87795
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 5.09904 Average Vxc (eV)= -9.59911
Eigenvalues ( eV ) for nkpt= 2 k points:
kpt# 1, nband= 15, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-3.40571 -0.55147 2.26334 3.62072 7.31179 10.28571 11.53938 11.82230
15.98496 16.57535 18.23033 18.46892 18.67742 22.69252 23.89023
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 : 3.01475590199158E+00
hartree : 5.49241287457365E-01
xc : -3.53650869384206E+00
Ewald energy : -8.40866036158725E+00
psp_core : 8.52154029747779E-02
local_psp : -2.48150743853323E+00
non_local_psp : 1.91834823241460E+00
total_energy : -8.85911566912422E+00
total_energy_eV : -2.41068797132680E+02
band_energy : 2.30348102009028E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.50965735E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 9.50965735E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.50965735E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.7978E+00 GPa]
- sigma(1 1)= 2.79783732E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.79783732E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.79783732E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 2, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 188, }
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 5.1250000 5.1250000 G(1)= -0.0975610 0.0975610 0.0975610
R(2)= 5.1250000 0.0000000 5.1250000 G(2)= 0.0975610 -0.0975610 0.0975610
R(3)= 5.1250000 5.1250000 0.0000000 G(3)= 0.0975610 0.0975610 -0.0975610
Unit cell volume ucvol= 2.6922266E+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 48 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) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.37500
4) -2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.18750
5) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
6) 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.09375
Together with 48 symmetry operations and time-reversal symmetry
yields 32 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 = 0.029715
r_s = 2.0028
omega_plasma = 16.6282 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 0.000000E+00 1.662818E+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 -11.943 0.000 -0.141 0.000 -0.141 0.000 -0.141 -0.000
-0.000 0.000 -5.027 -0.000 -0.225 0.000 -0.225 -0.000 -0.225
chi0(G,G') at the 2 th omega 0.0000 16.6282 [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 -3.237 -0.000 0.072 0.000 0.072 -0.000 0.072 0.000
-0.000 0.000 -1.134 -0.000 -0.062 0.000 -0.062 -0.000 -0.062
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 23.1737
dielectric constant without local fields = 24.6714
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 17.84 [%]
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
0.043 0.004 -0.004 -0.011 0.011 0.011 -0.011 -0.004 0.004
0.000 0.004 0.004 -0.011 -0.011 0.011 0.011 -0.004 -0.004
1 2 3 4 5 6 7 8 9
0.043 0.004 -0.004 -0.011 0.011 0.011 -0.011 -0.004 0.004
0.000 -0.004 -0.004 0.011 0.011 -0.011 -0.011 0.004 0.004
Upper and lower wings at the 2 th omega 0.0000 16.6282 [eV]
1 2 3 4 5 6 7 8 9
0.495 0.007 -0.007 -0.022 0.022 0.022 -0.022 -0.007 0.007
0.000 0.007 0.007 -0.022 -0.022 0.022 0.022 -0.007 -0.007
1 2 3 4 5 6 7 8 9
0.495 0.007 -0.007 -0.022 0.022 0.022 -0.022 -0.007 0.007
0.000 -0.007 -0.007 0.022 0.022 -0.022 -0.022 0.007 0.007
--------------------------------------------------------------------------------
q-point number 2 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 -13.124 -1.678 2.920 -1.952 -2.128 -1.952 -2.128 -1.952 -2.128
0.000 -1.678 -2.920 -1.952 2.128 -1.952 2.128 -1.952 2.128
2 -1.678 -7.367 -0.000 0.242 -0.000 0.242 0.000 0.242 0.000
1.678 0.000 -3.858 -0.000 0.228 0.000 0.228 -0.000 0.228
chi0(G,G') at the 2 th omega 0.0000 16.6282 [eV]
1 2 3 4 5 6 7 8 9
1 -2.799 -0.530 0.549 -0.371 -0.492 -0.371 -0.492 -0.371 -0.492
-0.000 -0.530 -0.549 -0.371 0.492 -0.371 0.492 -0.371 0.492
2 -0.530 -1.871 -0.000 0.072 0.000 0.072 -0.000 0.072 0.000
0.530 0.000 -0.826 0.000 0.001 -0.000 0.001 -0.000 0.001
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 45.87 [%]
--------------------------------------------------------------------------------
q-point number 3 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 -14.013 0.176 -2.098 -2.098 0.176 -2.246 -2.246 -2.246 -2.246
0.000 0.176 2.098 -2.098 -0.176 -2.246 2.246 -2.246 2.246
2 0.176 -14.817 0.000 -0.157 0.000 0.852 -0.000 0.852 -0.000
-0.176 0.000 -3.239 -0.000 -1.773 -0.000 -0.040 0.000 -0.040
chi0(G,G') at the 2 th omega 0.0000 16.6282 [eV]
1 2 3 4 5 6 7 8 9
1 -2.174 0.173 -0.471 -0.471 0.173 -0.380 -0.380 -0.380 -0.380
0.000 0.173 0.471 -0.471 -0.173 -0.380 0.380 -0.380 0.380
2 0.173 -3.369 -0.000 0.033 -0.000 0.110 0.000 0.110 -0.000
-0.173 -0.000 -0.829 -0.000 -0.194 0.000 -0.078 0.000 -0.078
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 47.58 [%]
--------------------------------------------------------------------------------
q-point number 4 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 -10.831 -0.280 -2.145 -0.280 -2.145 -2.145 -0.280 -2.145 -0.280
0.000 -0.280 2.145 -0.280 2.145 -2.145 0.280 -2.145 0.280
2 -0.280 -13.493 0.000 2.422 0.000 -0.395 -0.000 -0.395 0.000
0.280 0.000 -3.432 -0.000 -0.216 -0.000 -0.358 0.000 -0.358
chi0(G,G') at the 2 th omega 0.0000 16.6282 [eV]
1 2 3 4 5 6 7 8 9
1 -1.328 0.022 -0.357 0.022 -0.357 -0.357 0.022 -0.357 0.022
-0.000 0.022 0.357 0.022 0.357 -0.357 -0.022 -0.357 -0.022
2 0.022 -3.344 0.000 0.267 -0.000 0.022 -0.000 0.022 0.000
-0.022 0.000 -0.915 0.000 -0.029 0.000 -0.118 -0.000 -0.118
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 61.75 [%]
--------------------------------------------------------------------------------
q-point number 5 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 -16.049 -1.585 -2.029 -2.323 -2.097 -2.097 -2.323 -2.029 -1.585
0.000 -1.585 2.029 -2.323 2.097 -2.097 2.323 -2.029 1.585
2 -1.585 -16.049 -0.000 -0.101 -0.000 1.856 -0.000 -0.244 -0.000
1.585 0.000 -2.310 -0.000 -0.000 0.000 0.108 -0.000 -0.000
chi0(G,G') at the 2 th omega 0.0000 16.6282 [eV]
1 2 3 4 5 6 7 8 9
1 -3.275 -0.168 -0.500 -0.524 -0.478 -0.478 -0.524 -0.500 -0.168
0.000 -0.168 0.500 -0.524 0.478 -0.478 0.524 -0.500 0.168
2 -0.168 -3.275 -0.000 -0.062 -0.000 0.173 0.000 0.027 -0.000
0.168 -0.000 -0.465 0.000 -0.000 -0.000 -0.033 0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 38.49 [%]
--------------------------------------------------------------------------------
q-point number 6 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 -15.267 -1.453 -2.149 -2.149 -1.453 -1.453 -2.149 -2.149 -1.453
0.000 -1.453 2.149 -2.149 1.453 -1.453 2.149 -2.149 1.453
2 -1.453 -13.846 -0.000 -0.014 -0.000 3.408 0.000 -0.014 0.000
1.453 0.000 -1.971 0.000 -0.000 0.000 -0.136 0.000 -0.000
chi0(G,G') at the 2 th omega 0.0000 16.6282 [eV]
1 2 3 4 5 6 7 8 9
1 -3.159 -0.300 -0.523 -0.523 -0.300 -0.300 -0.523 -0.523 -0.300
-0.000 -0.300 0.523 -0.523 0.300 -0.300 0.523 -0.523 0.300
2 -0.300 -3.367 -0.000 0.015 0.000 0.381 0.000 0.015 0.000
0.300 -0.000 -0.515 0.000 -0.000 -0.000 -0.015 0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 39.56 [%]
================================================================================
== 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: 188, }
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 5.1250000 5.1250000 G(1)= -0.0975610 0.0975610 0.0975610
R(2)= 5.1250000 0.0000000 5.1250000 G(2)= 0.0975610 -0.0975610 0.0975610
R(3)= 5.1250000 5.1250000 0.0000000 G(3)= 0.0975610 0.0975610 -0.0975610
Unit cell volume ucvol= 2.6922266E+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 48 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) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.37500
4) -2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.18750
5) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
6) 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.09375
Together with 48 symmetry operations and time-reversal symmetry
yields 32 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 = 0.029715
r_s = 2.0028
omega_plasma = 16.6282 [eV]
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 2.6800 [eV], located at k-point : -0.2500 0.0000 0.0000
Fundamental gap = 2.2127 [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 169
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 48
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 169
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 : 3.691
QP_gap : 4.443
Delta_QP_KS: 0.752
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
4 3.621 -10.660 -12.321 2.871 0.778 -0.286 -9.719 0.942 4.563
5 7.312 -9.286 -4.719 -2.477 0.811 -0.234 -7.592 1.694 9.006
...
================================================================================
== 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: 188, }
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 5.1250000 5.1250000 G(1)= -0.0975610 0.0975610 0.0975610
R(2)= 5.1250000 0.0000000 5.1250000 G(2)= 0.0975610 -0.0975610 0.0975610
R(3)= 5.1250000 5.1250000 0.0000000 G(3)= 0.0975610 0.0975610 -0.0975610
Unit cell volume ucvol= 2.6922266E+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 48 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) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.37500
4) -2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.18750
5) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
6) 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.09375
Together with 48 symmetry operations and time-reversal symmetry
yields 32 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 = 0.029715
r_s = 2.0028
omega_plasma = 16.6282 [eV]
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 2.6800 [eV], located at k-point : -0.2500 0.0000 0.0000
Fundamental gap = 2.2127 [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 2
number of plane-waves for SigmaX 27
number of plane-waves for SigmaC and W 27
number of plane-waves for wavefunctions 169
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 48
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 169
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 : 3.691
QP_gap : 4.497
Delta_QP_KS: 0.806
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
4 3.621 -10.660 -12.321 2.811 0.805 -0.242 -9.734 0.927 4.548
5 7.312 -9.286 -4.719 -2.478 0.829 -0.206 -7.553 1.732 9.044
...
================================================================================
== 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: 188, }
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 5.1250000 5.1250000 G(1)= -0.0975610 0.0975610 0.0975610
R(2)= 5.1250000 0.0000000 5.1250000 G(2)= 0.0975610 -0.0975610 0.0975610
R(3)= 5.1250000 5.1250000 0.0000000 G(3)= 0.0975610 0.0975610 -0.0975610
Unit cell volume ucvol= 2.6922266E+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 48 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) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.37500
4) -2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.18750
5) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
6) 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.09375
Together with 48 symmetry operations and time-reversal symmetry
yields 32 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 = 0.029715
r_s = 2.0028
omega_plasma = 16.6282 [eV]
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 2.6800 [eV], located at k-point : -0.2500 0.0000 0.0000
Fundamental gap = 2.2127 [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 3
number of plane-waves for SigmaX 27
number of plane-waves for SigmaC and W 27
number of plane-waves for wavefunctions 169
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 48
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 169
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: 5, }
kpoint : [ 0.250, 0.750, 0.250, ]
spin : 1
KS_gap : 3.691
QP_gap : 4.506
Delta_QP_KS: 0.815
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
4 3.621 -10.660 -12.321 2.809 0.805 -0.242 -9.735 0.925 4.546
5 7.312 -9.286 -4.719 -2.472 0.831 -0.204 -7.546 1.740 9.052
...
================================================================================
== 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: 188, }
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 5.1250000 5.1250000 G(1)= -0.0975610 0.0975610 0.0975610
R(2)= 5.1250000 0.0000000 5.1250000 G(2)= 0.0975610 -0.0975610 0.0975610
R(3)= 5.1250000 5.1250000 0.0000000 G(3)= 0.0975610 0.0975610 -0.0975610
Unit cell volume ucvol= 2.6922266E+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 48 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) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.37500
4) -2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.18750
5) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
6) 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.09375
Together with 48 symmetry operations and time-reversal symmetry
yields 32 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 = 0.029715
r_s = 2.0028
omega_plasma = 16.6282 [eV]
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 2.6800 [eV], located at k-point : -0.2500 0.0000 0.0000
Fundamental gap = 2.2127 [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 4
number of plane-waves for SigmaX 27
number of plane-waves for SigmaC and W 27
number of plane-waves for wavefunctions 169
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 48
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 169
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 : 3.691
QP_gap : 4.505
Delta_QP_KS: 0.814
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
4 3.621 -10.660 -12.321 2.814 0.797 -0.255 -9.741 0.919 4.540
5 7.312 -9.286 -4.719 -2.461 0.823 -0.215 -7.552 1.734 9.046
...
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0250000000E+01 1.0250000000E+01 1.0250000000E+01 Bohr
amu 2.80855000E+01
awtr1 1
awtr2 0
awtr3 1
awtr4 1
awtr5 1
awtr6 1
bdgw3 4 5
bdgw4 4 5
bdgw5 4 5
bdgw6 4 5
ecut 6.00000000E+00 Hartree
ecuteps 1.50304505E+00 Hartree
ecutsigx 1.50304505E+00 Hartree
ecutwfn 6.00000000E+00 Hartree
enunit 2
etotal1 -8.8591156691E+00
etotal2 0.0000000000E+00
etotal3 0.0000000000E+00
etotal4 0.0000000000E+00
etotal5 0.0000000000E+00
etotal6 0.0000000000E+00
fcart1 3.0784815814E-31 -3.0784815814E-31 -3.0784815814E-31
-3.0784815814E-31 3.0784815814E-31 3.0784815814E-31
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
- fftalg 512
getscr1 0
getscr2 0
getscr3 2
getscr4 2
getscr5 2
getscr6 2
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
getwfk6 1
- gwpara 1
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 3
gw_icutcoul4 3
gw_icutcoul5 3
gw_icutcoul6 3
intxc 1
jdtset 1 2 3 4 5 6
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
kptgw5 2.50000000E-01 7.50000000E-01 2.50000000E-01
kptgw6 2.50000000E-01 7.50000000E-01 2.50000000E-01
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 2.05000000E+01
P mkmem 2
natom 2
nband1 15
nband2 10
nband3 10
nband4 10
nband5 10
nband6 10
nbdbuf1 5
nbdbuf2 0
nbdbuf3 0
nbdbuf4 0
nbdbuf5 0
nbdbuf6 0
ndtset 6
ngfft 16 16 16
nkpt 2
nkptgw1 0
nkptgw2 0
nkptgw3 1
nkptgw4 1
nkptgw5 1
nkptgw6 1
nline1 3
nline2 4
nline3 4
nline4 4
nline5 4
nline6 4
npweps1 0
npweps2 27
npweps3 27
npweps4 27
npweps5 27
npweps6 27
npwsigx1 0
npwsigx2 27
npwsigx3 27
npwsigx4 27
npwsigx5 27
npwsigx6 27
npwwfn1 0
npwwfn2 169
npwwfn3 169
npwwfn4 169
npwwfn5 169
npwwfn6 169
nstep1 10
nstep2 30
nstep3 30
nstep4 30
nstep5 30
nstep6 30
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
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
optdriver1 0
optdriver2 3
optdriver3 4
optdriver4 4
optdriver5 4
optdriver6 4
ppmodel1 1
ppmodel2 1
ppmodel3 1
ppmodel4 2
ppmodel5 3
ppmodel6 4
prtgsr 0
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 227
strten1 9.5096573499E-05 9.5096573499E-05 9.5096573499E-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
symchi 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
tolwfr1 1.00000000E-16
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
tolwfr6 0.00000000E+00
typat 1 1
wtk 0.75000 0.25000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3560165970E+00 1.3560165970E+00 1.3560165970E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5625000000E+00 2.5625000000E+00 2.5625000000E+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 3.67493254E-03 Hartree
zcut6 3.67493254E-03 Hartree
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= 1.4 wall= 1.5
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 7 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.4 wall= 1.5
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