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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 19h12 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v67mbpt_t19/t19.abi
- output file -> t19.abo
- root for input files -> t19i
- root for output files -> t19o
DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 35 mffmem = 1 mkmem = 3
mpw = 302 nfft = 8000 nkpt = 3
================================================================================
P This job should need less than 3.593 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.486 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 30 mffmem = 1 mkmem = 3
mpw = 302 nfft = 8000 nkpt = 3
================================================================================
P This job should need less than 3.513 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.417 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 3 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 30 mffmem = 1 mkmem = 3
mpw = 302 nfft = 8000 nkpt = 3
================================================================================
P This job should need less than 3.513 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.417 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 4 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 30 mffmem = 1 mkmem = 3
mpw = 302 nfft = 8000 nkpt = 3
================================================================================
P This job should need less than 3.513 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.417 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 5 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 30 mffmem = 1 mkmem = 3
mpw = 302 nfft = 8000 nkpt = 3
================================================================================
P This job should need less than 3.513 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.417 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr
amu 2.80855000E+01
diemac 1.20000000E+01
ecut 8.00000000E+00 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 5.00000000E+00 Hartree
ecuteps3 5.00000000E+00 Hartree
ecuteps4 5.00000000E+00 Hartree
ecuteps5 5.00000000E+00 Hartree
ecutwfn 8.00000000E+00 Hartree
- fftalg 512
fftgw 31
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
gwcalctyp1 0
gwcalctyp2 1
gwcalctyp3 1
gwcalctyp4 1
gwcalctyp5 1
gwcomp1 0
gwcomp2 0
gwcomp3 0
gwcomp4 1
gwcomp5 1
gwencomp1 2.0000000000E+00 Hartree
gwencomp2 2.0000000000E+00 Hartree
gwencomp3 2.0000000000E+00 Hartree
gwencomp4 1.0000000000E+00 Hartree
gwencomp5 1.0000000000E+00 Hartree
gwrpacorr1 0
gwrpacorr2 1
gwrpacorr3 8
gwrpacorr4 1
gwrpacorr5 1
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 6
gw_icutcoul4 6
gw_icutcoul5 4
inclvkb1 2
inclvkb2 0
inclvkb3 0
inclvkb4 0
inclvkb5 0
istwfk 1 1 1
jdtset 1 2 3 4 5
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.44490200E+01
P mkmem 3
natom 2
nband1 35
nband2 30
nband3 30
nband4 30
nband5 30
nbdbuf1 5
nbdbuf2 0
nbdbuf3 0
nbdbuf4 0
nbdbuf5 0
ndtset 5
nfreqim1 -1
nfreqim2 6
nfreqim3 6
nfreqim4 6
nfreqim5 6
ngfft 20 20 20
nkpt 3
npweps1 0
npweps2 137
npweps3 137
npweps4 137
npweps5 137
npwwfn1 0
npwwfn2 283
npwwfn3 283
npwwfn4 283
npwwfn5 283
nstep 50
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ5 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 3
optdriver3 3
optdriver4 3
optdriver5 3
rcut1 0.00000000E+00 Bohr
rcut2 0.00000000E+00 Bohr
rcut3 0.00000000E+00 Bohr
rcut4 0.00000000E+00 Bohr
rcut5 1.00000000E+00 Bohr
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
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
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tolwfr 1.00000000E-10
typat 1 1
wtk 0.12500 0.50000 0.37500
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3516508850E+00 1.3516508850E+00 1.3516508850E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5542500000E+00 2.5542500000E+00 2.5542500000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 3, mband: 35, nsppol: 1, nspinor: 1, nspden: 1, mpw: 302, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
Unit cell volume ucvol= 2.6663072E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 8.000 => boxcut(ratio)= 2.17426
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
- 14.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg
pspatm : epsatm= 1.43386982
--- l ekb(1:nproj) -->
0 3.287949
1 1.849886
pspatm: atomic psp has been read and splines computed
2.29419171E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 284.625 284.289
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.7675172316750 -8.768E+00 2.511E-03 9.749E+00
ETOT 2 -8.7749860515270 -7.469E-03 1.791E-07 3.061E-01
ETOT 3 -8.7751235549649 -1.375E-04 2.363E-05 6.306E-03
ETOT 4 -8.7751252559770 -1.701E-06 7.231E-07 1.454E-05
ETOT 5 -8.7751252604003 -4.423E-09 2.345E-09 1.556E-08
ETOT 6 -8.7751252604035 -3.261E-12 1.238E-11 7.489E-11
At SCF step 6 max residual= 1.24E-11 < tolwfr= 1.00E-10 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.34301835E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.34301835E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.34301835E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1085000, 5.1085000, ]
- [ 5.1085000, 0.0000000, 5.1085000, ]
- [ 5.1085000, 5.1085000, 0.0000000, ]
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.6663072E+02
convergence: {deltae: -3.261E-12, res2: 7.489E-11, residm: 1.238E-11, diffor: null, }
etotal : -8.77512526E+00
entropy : 0.00000000E+00
fermie : 2.28441966E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.34301835E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -2.34301835E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.34301835E-04, ]
pressure_GPa: 6.8934E+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
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.74552006
2 2.00000 1.74552006
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.221E-13; max= 12.381E-12
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.35165088504101 1.35165088504101 1.35165088504101
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
= 5.406603540164 5.406603540164 5.406603540164 angstroms
prteigrs : about to open file t19o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.22844 Average Vxc (hartree)= -0.35062
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 35, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.21888 0.22844 0.22844 0.22844 0.31614 0.31614 0.31614 0.34753
0.50232 0.51318 0.51318 0.62999 0.62999 0.62999 0.77146 1.08456
1.08456 1.08456 1.12745 1.12745 1.16309 1.16309 1.16309 1.31013
1.31013 1.31013 1.50868 1.52933 1.52933 1.52933 1.66942 1.66942
1.72638 1.72641 1.74731
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 : 3.24310998141133E+00
hartree : 6.18247124764786E-01
xc : -3.57229595257487E+00
Ewald energy : -8.43581958561899E+00
psp_core : 8.60437873155177E-02
local_psp : -2.54700041519356E+00
non_local_psp : 1.83258979949224E+00
total_energy : -8.77512526040355E+00
total_energy_eV : -2.38783301880423E+02
band_energy : 3.98859226013338E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.34301835E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.34301835E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.34301835E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 6.8934E+00 GPa]
- sigma(1 1)= -6.89339681E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -6.89339681E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -6.89339681E+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: 3, mband: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 302, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 3, gwcalctyp: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
SCREENING: Calculation of the susceptibility and dielectric matrices
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
Unit cell volume ucvol= 2.6663072E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 20x 20x 20
total number of points = 8000
- screening: taking advantage of time-reversal symmetry
- Maximum band index for partially occupied states nbvw = 4
- Remaining bands to be divided among processors nbcw = 26
- Number of bands treated by each node ~26
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.030004
r_s = 1.9964
omega_plasma = 16.7088 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 0.000000E+00 7.786879E+02
3 0.000000E+00 1.334270E+02
4 0.000000E+00 4.426765E+01
5 0.000000E+00 1.672687E+01
6 0.000000E+00 5.549548E+00
7 0.000000E+00 9.509066E-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 -19.356 0.000 -0.190 -0.000 -0.190 -0.000 -0.190 -0.000
-0.000 0.000 -7.782 -0.000 -0.169 0.000 -0.169 -0.000 -0.169
chi0(G,G') at the 2 th omega 0.0000 778.6879 [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 -0.008 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 3 th omega 0.0000 133.4270 [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 -0.276 -0.000 -0.011 -0.000 -0.011 -0.000 -0.011 -0.000
-0.000 0.000 -0.027 -0.000 -0.002 -0.000 -0.002 -0.000 -0.002
chi0(G,G') at the 4 th omega 0.0000 44.2677 [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 -2.038 -0.000 -0.064 -0.000 -0.064 -0.000 -0.064 -0.000
-0.000 0.000 -0.232 -0.000 -0.029 -0.000 -0.029 -0.000 -0.029
chi0(G,G') at the 5 th omega 0.0000 16.7269 [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 -7.139 -0.000 -0.120 -0.000 -0.120 -0.000 -0.120 -0.000
-0.000 0.000 -1.231 -0.000 -0.134 -0.000 -0.134 -0.000 -0.134
chi0(G,G') at the 6 th omega 0.0000 5.5495 [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 -14.139 0.000 -0.138 -0.000 -0.138 -0.000 -0.138 -0.000
-0.000 0.000 -3.969 -0.000 -0.166 0.000 -0.166 -0.000 -0.166
chi0(G,G') at the 7 th omega 0.0000 0.9509 [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 -18.948 0.000 -0.173 -0.000 -0.173 -0.000 -0.173 -0.000
-0.000 0.000 -7.427 -0.000 -0.154 0.000 -0.154 -0.000 -0.154
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 66.9412
dielectric constant without local fields = 77.6505
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 60.01 [%]
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
0.015 0.002 -0.002 -0.006 0.006 0.006 -0.006 -0.002 0.002
0.000 0.002 0.002 -0.006 -0.006 0.006 0.006 -0.002 -0.002
1 2 3 4 5 6 7 8 9
0.015 0.002 -0.002 -0.006 0.006 0.006 -0.006 -0.002 0.002
0.000 -0.002 -0.002 0.006 0.006 -0.006 -0.006 0.002 0.002
Upper and lower wings at the 2 th omega 0.0000 778.6879 [eV]
1 2 3 4 5 6 7 8 9
0.999 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
1 2 3 4 5 6 7 8 9
0.999 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
Upper and lower wings at the 3 th omega 0.0000 133.4270 [eV]
1 2 3 4 5 6 7 8 9
0.960 0.001 -0.001 -0.002 0.002 0.002 -0.002 -0.001 0.001
0.000 0.001 0.001 -0.002 -0.002 0.002 0.002 -0.001 -0.001
1 2 3 4 5 6 7 8 9
0.960 0.001 -0.001 -0.002 0.002 0.002 -0.002 -0.001 0.001
0.000 -0.001 -0.001 0.002 0.002 -0.002 -0.002 0.001 0.001
Upper and lower wings at the 4 th omega 0.0000 44.2677 [eV]
1 2 3 4 5 6 7 8 9
0.729 0.003 -0.003 -0.010 0.010 0.010 -0.010 -0.003 0.003
0.000 0.003 0.003 -0.010 -0.010 0.010 0.010 -0.003 -0.003
1 2 3 4 5 6 7 8 9
0.729 0.003 -0.003 -0.010 0.010 0.010 -0.010 -0.003 0.003
0.000 -0.003 -0.003 0.010 0.010 -0.010 -0.010 0.003 0.003
Upper and lower wings at the 5 th omega 0.0000 16.7269 [eV]
1 2 3 4 5 6 7 8 9
0.291 0.006 -0.006 -0.017 0.017 0.017 -0.017 -0.006 0.006
0.000 0.006 0.006 -0.017 -0.017 0.017 0.017 -0.006 -0.006
1 2 3 4 5 6 7 8 9
0.291 0.006 -0.006 -0.017 0.017 0.017 -0.017 -0.006 0.006
0.000 -0.006 -0.006 0.017 0.017 -0.017 -0.017 0.006 0.006
Upper and lower wings at the 6 th omega 0.0000 5.5495 [eV]
1 2 3 4 5 6 7 8 9
0.058 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
0.058 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 7 th omega 0.0000 0.9509 [eV]
1 2 3 4 5 6 7 8 9
0.016 0.002 -0.002 -0.006 0.006 0.006 -0.006 -0.002 0.002
0.000 0.002 0.002 -0.006 -0.006 0.006 0.006 -0.002 -0.002
1 2 3 4 5 6 7 8 9
0.016 0.002 -0.002 -0.006 0.006 0.006 -0.006 -0.002 0.002
0.000 -0.002 -0.002 0.006 0.006 -0.006 -0.006 0.002 0.002
--------------------------------------------------------------------------------
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 -15.975 -2.429 4.665 -1.993 -3.931 -1.993 -3.931 -1.993 -3.931
0.000 -2.429 -4.665 -1.993 3.931 -1.993 3.931 -1.993 3.931
2 -2.429 -16.735 0.000 0.092 -0.000 0.092 -0.000 0.092 -0.000
2.429 0.000 -6.889 -0.000 0.469 -0.000 0.469 -0.000 0.469
chi0(G,G') at the 2 th omega 0.0000 778.6879 [eV]
1 2 3 4 5 6 7 8 9
1 -0.002 -0.001 0.000 -0.000 -0.001 -0.000 -0.001 -0.000 -0.001
0.000 -0.001 -0.000 -0.000 0.001 -0.000 0.001 -0.000 0.001
2 -0.001 -0.010 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
0.001 0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 3 th omega 0.0000 133.4270 [eV]
1 2 3 4 5 6 7 8 9
1 -0.083 -0.030 0.011 -0.006 -0.020 -0.006 -0.020 -0.006 -0.020
0.000 -0.030 -0.011 -0.006 0.020 -0.006 0.020 -0.006 0.020
2 -0.030 -0.316 -0.000 -0.002 -0.000 -0.002 -0.000 -0.002 -0.000
0.030 0.000 -0.018 -0.000 -0.008 -0.000 -0.008 0.000 -0.008
chi0(G,G') at the 4 th omega 0.0000 44.2677 [eV]
1 2 3 4 5 6 7 8 9
1 -0.693 -0.237 0.096 -0.054 -0.164 -0.054 -0.164 -0.054 -0.164
0.000 -0.237 -0.096 -0.054 0.164 -0.054 0.164 -0.054 0.164
2 -0.237 -2.134 -0.000 -0.010 -0.000 -0.010 -0.000 -0.010 -0.000
0.237 0.000 -0.157 -0.000 -0.051 -0.000 -0.051 0.000 -0.051
chi0(G,G') at the 5 th omega 0.0000 16.7269 [eV]
1 2 3 4 5 6 7 8 9
1 -3.394 -0.987 0.559 -0.352 -0.751 -0.352 -0.751 -0.352 -0.751
0.000 -0.987 -0.559 -0.352 0.751 -0.352 0.751 -0.352 0.751
2 -0.987 -6.353 -0.000 -0.040 -0.000 -0.040 -0.000 -0.040 -0.000
0.987 0.000 -0.895 -0.000 -0.078 -0.000 -0.078 -0.000 -0.078
chi0(G,G') at the 6 th omega 0.0000 5.5495 [eV]
1 2 3 4 5 6 7 8 9
1 -9.479 -2.241 2.192 -1.250 -1.857 -1.250 -1.857 -1.250 -1.857
0.000 -2.241 -2.192 -1.250 1.857 -1.250 1.857 -1.250 1.857
2 -2.241 -11.245 -0.000 -0.170 -0.000 -0.170 -0.000 -0.170 -0.000
2.241 0.000 -3.116 -0.000 0.008 -0.000 0.008 -0.000 0.008
chi0(G,G') at the 7 th omega 0.0000 0.9509 [eV]
1 2 3 4 5 6 7 8 9
1 -15.004 -2.505 4.281 -1.959 -3.408 -1.959 -3.408 -1.959 -3.408
0.000 -2.505 -4.281 -1.959 3.408 -1.959 3.408 -1.959 3.408
2 -2.505 -15.754 0.000 -0.041 -0.000 -0.041 -0.000 -0.041 -0.000
2.505 0.000 -6.201 -0.000 0.300 -0.000 0.300 -0.000 0.300
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 72.85 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.500000, 0.500000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -22.634 -5.562 0.282 0.282 -5.562 0.282 -5.562 -5.562 0.282
0.000 -5.562 -0.282 0.282 5.562 0.282 5.562 -5.562 -0.282
2 -5.562 -20.000 -0.000 0.517 -0.000 0.517 0.000 -1.614 -0.000
5.562 0.000 -5.719 -0.000 2.147 -0.000 2.147 0.000 -1.610
chi0(G,G') at the 2 th omega 0.0000 778.6879 [eV]
1 2 3 4 5 6 7 8 9
1 -0.003 -0.001 -0.000 -0.000 -0.001 -0.000 -0.001 -0.001 -0.000
0.000 -0.001 0.000 -0.000 0.001 -0.000 0.001 -0.001 0.000
2 -0.001 -0.010 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
0.001 0.000 -0.001 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 3 th omega 0.0000 133.4270 [eV]
1 2 3 4 5 6 7 8 9
1 -0.109 -0.029 -0.002 -0.002 -0.029 -0.002 -0.029 -0.029 -0.002
0.000 -0.029 0.002 -0.002 0.029 -0.002 0.029 -0.029 0.002
2 -0.029 -0.324 -0.000 -0.004 -0.000 -0.004 0.000 -0.001 -0.000
0.029 0.000 -0.019 0.000 -0.007 -0.000 -0.007 -0.000 -0.003
chi0(G,G') at the 4 th omega 0.0000 44.2677 [eV]
1 2 3 4 5 6 7 8 9
1 -0.901 -0.232 -0.024 -0.024 -0.232 -0.024 -0.232 -0.232 -0.024
0.000 -0.232 0.024 -0.024 0.232 -0.024 0.232 -0.232 0.024
2 -0.232 -2.217 -0.000 -0.026 -0.000 -0.026 0.000 -0.004 -0.000
0.232 0.000 -0.160 0.000 -0.046 -0.000 -0.046 -0.000 -0.027
chi0(G,G') at the 5 th omega 0.0000 16.7269 [eV]
1 2 3 4 5 6 7 8 9
1 -4.219 -0.975 -0.222 -0.222 -0.975 -0.222 -0.975 -0.975 -0.222
0.000 -0.975 0.222 -0.222 0.975 -0.222 0.975 -0.975 0.222
2 -0.975 -6.728 -0.000 -0.117 -0.000 -0.117 -0.000 0.014 -0.000
0.975 0.000 -0.743 0.000 -0.063 -0.000 -0.063 -0.000 -0.049
chi0(G,G') at the 6 th omega 0.0000 5.5495 [eV]
1 2 3 4 5 6 7 8 9
1 -11.619 -2.322 -0.828 -0.828 -2.322 -0.828 -2.322 -2.322 -0.828
0.000 -2.322 0.828 -0.828 2.322 -0.828 2.322 -2.322 0.828
2 -2.322 -12.046 -0.000 -0.328 -0.000 -0.328 -0.000 0.138 -0.000
2.322 0.000 -1.943 0.000 0.066 -0.000 0.066 -0.000 0.117
chi0(G,G') at the 7 th omega 0.0000 0.9509 [eV]
1 2 3 4 5 6 7 8 9
1 -18.317 -3.570 -1.015 -1.015 -3.570 -1.015 -3.570 -3.570 -1.015
0.000 -3.570 1.015 -1.015 3.570 -1.015 3.570 -3.570 1.015
2 -3.570 -16.657 -0.000 -0.329 -0.000 -0.329 0.000 -0.256 -0.000
3.570 0.000 -3.538 0.000 0.460 -0.000 0.460 -0.000 -0.147
RPA energy [Ha] : -0.32127523
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 71.95 [%]
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 3, mband: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 302, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 3, gwcalctyp: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
SCREENING: Calculation of the susceptibility and dielectric matrices
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
Unit cell volume ucvol= 2.6663072E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 20x 20x 20
total number of points = 8000
- screening: taking advantage of time-reversal symmetry
- Maximum band index for partially occupied states nbvw = 4
- Remaining bands to be divided among processors nbcw = 26
- Number of bands treated by each node ~26
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.030004
r_s = 1.9964
omega_plasma = 16.7088 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 0.000000E+00 7.786879E+02
3 0.000000E+00 1.334270E+02
4 0.000000E+00 4.426765E+01
5 0.000000E+00 1.672687E+01
6 0.000000E+00 5.549548E+00
7 0.000000E+00 9.509066E-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 -19.356 0.000 -0.190 -0.000 -0.190 -0.000 -0.190 -0.000
-0.000 0.000 -7.782 -0.000 -0.169 0.000 -0.169 -0.000 -0.169
chi0(G,G') at the 2 th omega 0.0000 778.6879 [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 -0.008 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 3 th omega 0.0000 133.4270 [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 -0.276 -0.000 -0.011 -0.000 -0.011 -0.000 -0.011 -0.000
-0.000 0.000 -0.027 -0.000 -0.002 -0.000 -0.002 -0.000 -0.002
chi0(G,G') at the 4 th omega 0.0000 44.2677 [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 -2.038 -0.000 -0.064 -0.000 -0.064 -0.000 -0.064 -0.000
-0.000 0.000 -0.232 -0.000 -0.029 -0.000 -0.029 -0.000 -0.029
chi0(G,G') at the 5 th omega 0.0000 16.7269 [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 -7.139 -0.000 -0.120 -0.000 -0.120 -0.000 -0.120 -0.000
-0.000 0.000 -1.231 -0.000 -0.134 -0.000 -0.134 -0.000 -0.134
chi0(G,G') at the 6 th omega 0.0000 5.5495 [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 -14.139 0.000 -0.138 -0.000 -0.138 -0.000 -0.138 -0.000
-0.000 0.000 -3.969 -0.000 -0.166 0.000 -0.166 -0.000 -0.166
chi0(G,G') at the 7 th omega 0.0000 0.9509 [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 -18.948 0.000 -0.173 -0.000 -0.173 -0.000 -0.173 -0.000
-0.000 0.000 -7.427 -0.000 -0.154 0.000 -0.154 -0.000 -0.154
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 66.9412
dielectric constant without local fields = 77.6505
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 60.01 [%]
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
0.015 0.002 -0.002 -0.006 0.006 0.006 -0.006 -0.002 0.002
0.000 0.002 0.002 -0.006 -0.006 0.006 0.006 -0.002 -0.002
1 2 3 4 5 6 7 8 9
0.015 0.002 -0.002 -0.006 0.006 0.006 -0.006 -0.002 0.002
0.000 -0.002 -0.002 0.006 0.006 -0.006 -0.006 0.002 0.002
Upper and lower wings at the 2 th omega 0.0000 778.6879 [eV]
1 2 3 4 5 6 7 8 9
0.999 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
1 2 3 4 5 6 7 8 9
0.999 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
Upper and lower wings at the 3 th omega 0.0000 133.4270 [eV]
1 2 3 4 5 6 7 8 9
0.960 0.001 -0.001 -0.002 0.002 0.002 -0.002 -0.001 0.001
0.000 0.001 0.001 -0.002 -0.002 0.002 0.002 -0.001 -0.001
1 2 3 4 5 6 7 8 9
0.960 0.001 -0.001 -0.002 0.002 0.002 -0.002 -0.001 0.001
0.000 -0.001 -0.001 0.002 0.002 -0.002 -0.002 0.001 0.001
Upper and lower wings at the 4 th omega 0.0000 44.2677 [eV]
1 2 3 4 5 6 7 8 9
0.729 0.003 -0.003 -0.010 0.010 0.010 -0.010 -0.003 0.003
0.000 0.003 0.003 -0.010 -0.010 0.010 0.010 -0.003 -0.003
1 2 3 4 5 6 7 8 9
0.729 0.003 -0.003 -0.010 0.010 0.010 -0.010 -0.003 0.003
0.000 -0.003 -0.003 0.010 0.010 -0.010 -0.010 0.003 0.003
Upper and lower wings at the 5 th omega 0.0000 16.7269 [eV]
1 2 3 4 5 6 7 8 9
0.291 0.006 -0.006 -0.017 0.017 0.017 -0.017 -0.006 0.006
0.000 0.006 0.006 -0.017 -0.017 0.017 0.017 -0.006 -0.006
1 2 3 4 5 6 7 8 9
0.291 0.006 -0.006 -0.017 0.017 0.017 -0.017 -0.006 0.006
0.000 -0.006 -0.006 0.017 0.017 -0.017 -0.017 0.006 0.006
Upper and lower wings at the 6 th omega 0.0000 5.5495 [eV]
1 2 3 4 5 6 7 8 9
0.058 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
0.058 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 7 th omega 0.0000 0.9509 [eV]
1 2 3 4 5 6 7 8 9
0.016 0.002 -0.002 -0.006 0.006 0.006 -0.006 -0.002 0.002
0.000 0.002 0.002 -0.006 -0.006 0.006 0.006 -0.002 -0.002
1 2 3 4 5 6 7 8 9
0.016 0.002 -0.002 -0.006 0.006 0.006 -0.006 -0.002 0.002
0.000 -0.002 -0.002 0.006 0.006 -0.006 -0.006 0.002 0.002
--------------------------------------------------------------------------------
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 -15.975 -2.429 4.665 -1.993 -3.931 -1.993 -3.931 -1.993 -3.931
0.000 -2.429 -4.665 -1.993 3.931 -1.993 3.931 -1.993 3.931
2 -2.429 -16.735 0.000 0.092 -0.000 0.092 -0.000 0.092 -0.000
2.429 0.000 -6.889 -0.000 0.469 -0.000 0.469 -0.000 0.469
chi0(G,G') at the 2 th omega 0.0000 778.6879 [eV]
1 2 3 4 5 6 7 8 9
1 -0.002 -0.001 0.000 -0.000 -0.001 -0.000 -0.001 -0.000 -0.001
0.000 -0.001 -0.000 -0.000 0.001 -0.000 0.001 -0.000 0.001
2 -0.001 -0.010 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
0.001 0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 3 th omega 0.0000 133.4270 [eV]
1 2 3 4 5 6 7 8 9
1 -0.083 -0.030 0.011 -0.006 -0.020 -0.006 -0.020 -0.006 -0.020
0.000 -0.030 -0.011 -0.006 0.020 -0.006 0.020 -0.006 0.020
2 -0.030 -0.316 -0.000 -0.002 -0.000 -0.002 -0.000 -0.002 -0.000
0.030 0.000 -0.018 -0.000 -0.008 -0.000 -0.008 0.000 -0.008
chi0(G,G') at the 4 th omega 0.0000 44.2677 [eV]
1 2 3 4 5 6 7 8 9
1 -0.693 -0.237 0.096 -0.054 -0.164 -0.054 -0.164 -0.054 -0.164
0.000 -0.237 -0.096 -0.054 0.164 -0.054 0.164 -0.054 0.164
2 -0.237 -2.134 -0.000 -0.010 -0.000 -0.010 -0.000 -0.010 -0.000
0.237 0.000 -0.157 -0.000 -0.051 -0.000 -0.051 0.000 -0.051
chi0(G,G') at the 5 th omega 0.0000 16.7269 [eV]
1 2 3 4 5 6 7 8 9
1 -3.394 -0.987 0.559 -0.352 -0.751 -0.352 -0.751 -0.352 -0.751
0.000 -0.987 -0.559 -0.352 0.751 -0.352 0.751 -0.352 0.751
2 -0.987 -6.353 -0.000 -0.040 -0.000 -0.040 -0.000 -0.040 -0.000
0.987 0.000 -0.895 -0.000 -0.078 -0.000 -0.078 -0.000 -0.078
chi0(G,G') at the 6 th omega 0.0000 5.5495 [eV]
1 2 3 4 5 6 7 8 9
1 -9.479 -2.241 2.192 -1.250 -1.857 -1.250 -1.857 -1.250 -1.857
0.000 -2.241 -2.192 -1.250 1.857 -1.250 1.857 -1.250 1.857
2 -2.241 -11.245 -0.000 -0.170 -0.000 -0.170 -0.000 -0.170 -0.000
2.241 0.000 -3.116 -0.000 0.008 -0.000 0.008 -0.000 0.008
chi0(G,G') at the 7 th omega 0.0000 0.9509 [eV]
1 2 3 4 5 6 7 8 9
1 -15.004 -2.505 4.281 -1.959 -3.408 -1.959 -3.408 -1.959 -3.408
0.000 -2.505 -4.281 -1.959 3.408 -1.959 3.408 -1.959 3.408
2 -2.505 -15.754 0.000 -0.041 -0.000 -0.041 -0.000 -0.041 -0.000
2.505 0.000 -6.201 -0.000 0.300 -0.000 0.300 -0.000 0.300
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 72.85 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.500000, 0.500000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -22.634 -5.562 0.282 0.282 -5.562 0.282 -5.562 -5.562 0.282
0.000 -5.562 -0.282 0.282 5.562 0.282 5.562 -5.562 -0.282
2 -5.562 -20.000 -0.000 0.517 -0.000 0.517 0.000 -1.614 -0.000
5.562 0.000 -5.719 -0.000 2.147 -0.000 2.147 0.000 -1.610
chi0(G,G') at the 2 th omega 0.0000 778.6879 [eV]
1 2 3 4 5 6 7 8 9
1 -0.003 -0.001 -0.000 -0.000 -0.001 -0.000 -0.001 -0.001 -0.000
0.000 -0.001 0.000 -0.000 0.001 -0.000 0.001 -0.001 0.000
2 -0.001 -0.010 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
0.001 0.000 -0.001 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 3 th omega 0.0000 133.4270 [eV]
1 2 3 4 5 6 7 8 9
1 -0.109 -0.029 -0.002 -0.002 -0.029 -0.002 -0.029 -0.029 -0.002
0.000 -0.029 0.002 -0.002 0.029 -0.002 0.029 -0.029 0.002
2 -0.029 -0.324 -0.000 -0.004 -0.000 -0.004 0.000 -0.001 -0.000
0.029 0.000 -0.019 0.000 -0.007 -0.000 -0.007 -0.000 -0.003
chi0(G,G') at the 4 th omega 0.0000 44.2677 [eV]
1 2 3 4 5 6 7 8 9
1 -0.901 -0.232 -0.024 -0.024 -0.232 -0.024 -0.232 -0.232 -0.024
0.000 -0.232 0.024 -0.024 0.232 -0.024 0.232 -0.232 0.024
2 -0.232 -2.217 -0.000 -0.026 -0.000 -0.026 0.000 -0.004 -0.000
0.232 0.000 -0.160 0.000 -0.046 -0.000 -0.046 -0.000 -0.027
chi0(G,G') at the 5 th omega 0.0000 16.7269 [eV]
1 2 3 4 5 6 7 8 9
1 -4.219 -0.975 -0.222 -0.222 -0.975 -0.222 -0.975 -0.975 -0.222
0.000 -0.975 0.222 -0.222 0.975 -0.222 0.975 -0.975 0.222
2 -0.975 -6.728 -0.000 -0.117 -0.000 -0.117 -0.000 0.014 -0.000
0.975 0.000 -0.743 0.000 -0.063 -0.000 -0.063 -0.000 -0.049
chi0(G,G') at the 6 th omega 0.0000 5.5495 [eV]
1 2 3 4 5 6 7 8 9
1 -11.619 -2.322 -0.828 -0.828 -2.322 -0.828 -2.322 -2.322 -0.828
0.000 -2.322 0.828 -0.828 2.322 -0.828 2.322 -2.322 0.828
2 -2.322 -12.046 -0.000 -0.328 -0.000 -0.328 -0.000 0.138 -0.000
2.322 0.000 -1.943 0.000 0.066 -0.000 0.066 -0.000 0.117
chi0(G,G') at the 7 th omega 0.0000 0.9509 [eV]
1 2 3 4 5 6 7 8 9
1 -18.317 -3.570 -1.015 -1.015 -3.570 -1.015 -3.570 -3.570 -1.015
0.000 -3.570 1.015 -1.015 3.570 -1.015 3.570 -3.570 1.015
2 -3.570 -16.657 -0.000 -0.329 -0.000 -0.329 0.000 -0.256 -0.000
3.570 0.000 -3.538 0.000 0.460 -0.000 0.460 -0.000 -0.147
RPA energy [Ha] : -0.32127523
1 0.019855 -0.209203E-01
2 0.101667 -0.969820E-01
3 0.237234 -0.198350E+00
4 0.408283 -0.299248E+00
5 0.591717 -0.386541E+00
6 0.762766 -0.454833E+00
7 0.898333 -0.502343E+00
8 0.980145 -0.528722E+00
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 71.95 [%]
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 3, mband: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 302, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 3, gwcalctyp: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
SCREENING: Calculation of the susceptibility and dielectric matrices
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
Unit cell volume ucvol= 2.6663072E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 20x 20x 20
total number of points = 8000
- screening: taking advantage of time-reversal symmetry
- Maximum band index for partially occupied states nbvw = 4
- Remaining bands to be divided among processors nbcw = 26
- Number of bands treated by each node ~26
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.030004
r_s = 1.9964
omega_plasma = 16.7088 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 0.000000E+00 7.786879E+02
3 0.000000E+00 1.334270E+02
4 0.000000E+00 4.426765E+01
5 0.000000E+00 1.672687E+01
6 0.000000E+00 5.549548E+00
7 0.000000E+00 9.509066E-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 -19.744 0.000 -0.175 -0.000 -0.175 -0.000 -0.175 -0.000
-0.000 0.000 -7.747 -0.000 -0.157 0.000 -0.157 -0.000 -0.157
chi0(G,G') at the 2 th omega 0.0000 778.6879 [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 -0.011 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.001 0.000 0.000 -0.000 0.000 0.000 0.000
chi0(G,G') at the 3 th omega 0.0000 133.4270 [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 -0.351 -0.000 -0.008 0.000 -0.008 0.000 -0.008 0.000
-0.000 0.000 -0.020 0.000 0.000 -0.000 0.000 0.000 0.000
chi0(G,G') at the 4 th omega 0.0000 44.2677 [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 -2.302 -0.000 -0.054 0.000 -0.054 0.000 -0.054 0.000
-0.000 0.000 -0.208 0.000 -0.020 -0.000 -0.020 0.000 -0.020
chi0(G,G') at the 5 th omega 0.0000 16.7269 [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 -7.503 0.000 -0.106 -0.000 -0.106 -0.000 -0.106 -0.000
-0.000 0.000 -1.198 -0.000 -0.122 -0.000 -0.122 -0.000 -0.122
chi0(G,G') at the 6 th omega 0.0000 5.5495 [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 -14.524 0.000 -0.123 -0.000 -0.123 -0.000 -0.123 -0.000
-0.000 0.000 -3.934 -0.000 -0.153 0.000 -0.153 -0.000 -0.153
chi0(G,G') at the 7 th omega 0.0000 0.9509 [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 -19.335 0.000 -0.158 -0.000 -0.158 -0.000 -0.158 -0.000
-0.000 0.000 -7.391 -0.000 -0.141 0.000 -0.141 -0.000 -0.141
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 67.3481
dielectric constant without local fields = 77.6505
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 97.95 [%]
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
0.015 0.002 -0.002 -0.006 0.006 0.006 -0.006 -0.002 0.002
-0.000 0.002 0.002 -0.006 -0.006 0.006 0.006 -0.002 -0.002
1 2 3 4 5 6 7 8 9
0.015 0.002 -0.002 -0.006 0.006 0.006 -0.006 -0.002 0.002
-0.000 -0.002 -0.002 0.006 0.006 -0.006 -0.006 0.002 0.002
Upper and lower wings at the 2 th omega 0.0000 778.6879 [eV]
1 2 3 4 5 6 7 8 9
0.999 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
1 2 3 4 5 6 7 8 9
0.999 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
Upper and lower wings at the 3 th omega 0.0000 133.4270 [eV]
1 2 3 4 5 6 7 8 9
0.960 0.001 -0.001 -0.002 0.002 0.002 -0.002 -0.001 0.001
0.000 0.001 0.001 -0.002 -0.002 0.002 0.002 -0.001 -0.001
1 2 3 4 5 6 7 8 9
0.960 0.001 -0.001 -0.002 0.002 0.002 -0.002 -0.001 0.001
0.000 -0.001 -0.001 0.002 0.002 -0.002 -0.002 0.001 0.001
Upper and lower wings at the 4 th omega 0.0000 44.2677 [eV]
1 2 3 4 5 6 7 8 9
0.729 0.003 -0.003 -0.010 0.010 0.010 -0.010 -0.003 0.003
0.000 0.003 0.003 -0.010 -0.010 0.010 0.010 -0.003 -0.003
1 2 3 4 5 6 7 8 9
0.729 0.003 -0.003 -0.010 0.010 0.010 -0.010 -0.003 0.003
0.000 -0.003 -0.003 0.010 0.010 -0.010 -0.010 0.003 0.003
Upper and lower wings at the 5 th omega 0.0000 16.7269 [eV]
1 2 3 4 5 6 7 8 9
0.291 0.006 -0.006 -0.017 0.017 0.017 -0.017 -0.006 0.006
0.000 0.006 0.006 -0.017 -0.017 0.017 0.017 -0.006 -0.006
1 2 3 4 5 6 7 8 9
0.291 0.006 -0.006 -0.017 0.017 0.017 -0.017 -0.006 0.006
0.000 -0.006 -0.006 0.017 0.017 -0.017 -0.017 0.006 0.006
Upper and lower wings at the 6 th omega 0.0000 5.5495 [eV]
1 2 3 4 5 6 7 8 9
0.058 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
0.058 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 7 th omega 0.0000 0.9509 [eV]
1 2 3 4 5 6 7 8 9
0.016 0.002 -0.002 -0.006 0.006 0.006 -0.006 -0.002 0.002
0.000 0.002 0.002 -0.006 -0.006 0.006 0.006 -0.002 -0.002
1 2 3 4 5 6 7 8 9
0.016 0.002 -0.002 -0.006 0.006 0.006 -0.006 -0.002 0.002
0.000 -0.002 -0.002 0.006 0.006 -0.006 -0.006 0.002 0.002
--------------------------------------------------------------------------------
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 -15.996 -2.463 4.673 -1.986 -3.935 -1.986 -3.935 -1.986 -3.935
0.000 -2.463 -4.673 -1.986 3.935 -1.986 3.935 -1.986 3.935
2 -2.463 -18.945 0.000 0.120 -0.000 0.120 -0.000 0.120 -0.000
2.463 0.000 -6.877 -0.000 0.511 -0.000 0.511 -0.000 0.511
chi0(G,G') at the 2 th omega 0.0000 778.6879 [eV]
1 2 3 4 5 6 7 8 9
1 -0.003 -0.001 0.000 -0.000 -0.001 -0.000 -0.001 -0.000 -0.001
0.000 -0.001 -0.000 -0.000 0.001 -0.000 0.001 -0.000 0.001
2 -0.001 -0.026 -0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.001 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000
chi0(G,G') at the 3 th omega 0.0000 133.4270 [eV]
1 2 3 4 5 6 7 8 9
1 -0.087 -0.037 0.012 -0.004 -0.021 -0.004 -0.021 -0.004 -0.021
0.000 -0.037 -0.012 -0.004 0.021 -0.004 0.021 -0.004 0.021
2 -0.037 -0.753 -0.000 0.003 0.000 0.003 0.000 0.003 0.000
0.037 0.000 -0.015 0.000 0.001 0.000 0.001 0.000 0.001
chi0(G,G') at the 4 th omega 0.0000 44.2677 [eV]
1 2 3 4 5 6 7 8 9
1 -0.707 -0.261 0.101 -0.049 -0.166 -0.049 -0.166 -0.049 -0.166
0.000 -0.261 -0.101 -0.049 0.166 -0.049 0.166 -0.049 0.166
2 -0.261 -3.659 -0.000 0.008 0.000 0.008 0.000 0.008 0.000
0.261 0.000 -0.149 -0.000 -0.021 0.000 -0.021 0.000 -0.021
chi0(G,G') at the 5 th omega 0.0000 16.7269 [eV]
1 2 3 4 5 6 7 8 9
1 -3.413 -1.020 0.566 -0.345 -0.754 -0.345 -0.754 -0.345 -0.754
0.000 -1.020 -0.566 -0.345 0.754 -0.345 0.754 -0.345 0.754
2 -1.020 -8.430 -0.000 -0.014 -0.000 -0.014 -0.000 -0.014 -0.000
1.020 0.000 -0.884 -0.000 -0.038 -0.000 -0.038 -0.000 -0.038
chi0(G,G') at the 6 th omega 0.0000 5.5495 [eV]
1 2 3 4 5 6 7 8 9
1 -9.499 -2.276 2.199 -1.242 -1.861 -1.242 -1.861 -1.242 -1.861
0.000 -2.276 -2.199 -1.242 1.861 -1.242 1.861 -1.242 1.861
2 -2.276 -13.440 -0.000 -0.143 -0.000 -0.143 -0.000 -0.143 -0.000
2.276 0.000 -3.104 0.000 0.050 -0.000 0.050 -0.000 0.050
chi0(G,G') at the 7 th omega 0.0000 0.9509 [eV]
1 2 3 4 5 6 7 8 9
1 -15.024 -2.539 4.289 -1.952 -3.411 -1.952 -3.411 -1.952 -3.411
0.000 -2.539 -4.289 -1.952 3.411 -1.952 3.411 -1.952 3.411
2 -2.539 -17.964 0.000 -0.013 -0.000 -0.013 -0.000 -0.013 -0.000
2.539 0.000 -6.189 -0.000 0.342 -0.000 0.342 -0.000 0.342
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 96.00 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.500000, 0.500000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -22.666 -5.581 0.291 0.291 -5.581 0.291 -5.581 -5.581 0.291
0.000 -5.581 -0.291 0.291 5.581 0.291 5.581 -5.581 -0.291
2 -5.581 -21.829 -0.000 0.533 -0.000 0.533 0.000 -1.564 -0.000
5.581 0.000 -5.681 -0.000 2.184 -0.000 2.184 0.000 -1.591
chi0(G,G') at the 2 th omega 0.0000 778.6879 [eV]
1 2 3 4 5 6 7 8 9
1 -0.003 -0.001 0.000 0.000 -0.001 0.000 -0.001 -0.001 0.000
0.000 -0.001 -0.000 0.000 0.001 0.000 0.001 -0.001 -0.000
2 -0.001 -0.023 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
0.001 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000
chi0(G,G') at the 3 th omega 0.0000 133.4270 [eV]
1 2 3 4 5 6 7 8 9
1 -0.116 -0.033 0.000 0.000 -0.033 0.000 -0.033 -0.033 0.000
0.000 -0.033 -0.000 0.000 0.033 0.000 0.033 -0.033 -0.000
2 -0.033 -0.683 0.000 -0.001 0.000 -0.001 0.000 0.008 0.000
0.033 0.000 -0.012 -0.000 0.001 0.000 0.001 0.000 0.000
chi0(G,G') at the 4 th omega 0.0000 44.2677 [eV]
1 2 3 4 5 6 7 8 9
1 -0.923 -0.246 -0.017 -0.017 -0.246 -0.017 -0.246 -0.246 -0.017
0.000 -0.246 0.017 -0.017 0.246 -0.017 0.246 -0.246 0.017
2 -0.246 -3.477 0.000 -0.016 0.000 -0.016 0.000 0.029 0.000
0.246 0.000 -0.134 -0.000 -0.019 -0.000 -0.019 0.000 -0.014
chi0(G,G') at the 5 th omega 0.0000 16.7269 [eV]
1 2 3 4 5 6 7 8 9
1 -4.249 -0.993 -0.213 -0.213 -0.993 -0.213 -0.993 -0.993 -0.213
0.000 -0.993 0.213 -0.213 0.993 -0.213 0.993 -0.993 0.213
2 -0.993 -8.446 -0.000 -0.102 -0.000 -0.102 -0.000 0.061 -0.000
0.993 0.000 -0.707 0.000 -0.027 -0.000 -0.027 -0.000 -0.031
chi0(G,G') at the 6 th omega 0.0000 5.5495 [eV]
1 2 3 4 5 6 7 8 9
1 -11.651 -2.342 -0.819 -0.819 -2.342 -0.819 -2.342 -2.342 -0.819
0.000 -2.342 0.819 -0.819 2.342 -0.819 2.342 -2.342 0.819
2 -2.342 -13.862 -0.000 -0.312 -0.000 -0.312 -0.000 0.188 -0.000
2.342 0.000 -1.905 0.000 0.103 -0.000 0.103 -0.000 0.136
chi0(G,G') at the 7 th omega 0.0000 0.9509 [eV]
1 2 3 4 5 6 7 8 9
1 -18.350 -3.590 -1.005 -1.005 -3.590 -1.005 -3.590 -3.590 -1.005
0.000 -3.590 1.005 -1.005 3.590 -1.005 3.590 -3.590 1.005
2 -3.590 -18.486 -0.000 -0.313 -0.000 -0.313 -0.000 -0.205 -0.000
3.590 0.000 -3.500 0.000 0.498 -0.000 0.498 0.000 -0.128
RPA energy [Ha] : -0.41252149
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 95.92 [%]
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 3, mband: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 302, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 3, gwcalctyp: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
SCREENING: Calculation of the susceptibility and dielectric matrices
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
Unit cell volume ucvol= 2.6663072E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 20x 20x 20
total number of points = 8000
- screening: taking advantage of time-reversal symmetry
- Maximum band index for partially occupied states nbvw = 4
- Remaining bands to be divided among processors nbcw = 26
- Number of bands treated by each node ~26
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.030004
r_s = 1.9964
omega_plasma = 16.7088 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 0.000000E+00 7.786879E+02
3 0.000000E+00 1.334270E+02
4 0.000000E+00 4.426765E+01
5 0.000000E+00 1.672687E+01
6 0.000000E+00 5.549548E+00
7 0.000000E+00 9.509066E-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 -19.744 0.000 -0.175 -0.000 -0.175 -0.000 -0.175 -0.000
-0.000 0.000 -7.747 -0.000 -0.157 0.000 -0.157 -0.000 -0.157
chi0(G,G') at the 2 th omega 0.0000 778.6879 [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 -0.011 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.001 0.000 0.000 -0.000 0.000 0.000 0.000
chi0(G,G') at the 3 th omega 0.0000 133.4270 [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 -0.351 -0.000 -0.008 0.000 -0.008 0.000 -0.008 0.000
-0.000 0.000 -0.020 0.000 0.000 -0.000 0.000 0.000 0.000
chi0(G,G') at the 4 th omega 0.0000 44.2677 [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 -2.302 -0.000 -0.054 0.000 -0.054 0.000 -0.054 0.000
-0.000 0.000 -0.208 0.000 -0.020 -0.000 -0.020 0.000 -0.020
chi0(G,G') at the 5 th omega 0.0000 16.7269 [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 -7.503 0.000 -0.106 -0.000 -0.106 -0.000 -0.106 -0.000
-0.000 0.000 -1.198 -0.000 -0.122 -0.000 -0.122 -0.000 -0.122
chi0(G,G') at the 6 th omega 0.0000 5.5495 [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 -14.524 0.000 -0.123 -0.000 -0.123 -0.000 -0.123 -0.000
-0.000 0.000 -3.934 -0.000 -0.153 0.000 -0.153 -0.000 -0.153
chi0(G,G') at the 7 th omega 0.0000 0.9509 [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 -19.335 0.000 -0.158 -0.000 -0.158 -0.000 -0.158 -0.000
-0.000 0.000 -7.391 -0.000 -0.141 0.000 -0.141 -0.000 -0.141
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 71.9461
dielectric constant without local fields = 77.6505
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 70.90 [%]
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
0.014 0.002 -0.002 -0.005 0.005 0.005 -0.005 -0.002 0.002
-0.000 0.002 0.002 -0.005 -0.005 0.005 0.005 -0.002 -0.002
1 2 3 4 5 6 7 8 9
0.014 0.002 -0.002 -0.005 0.005 0.005 -0.005 -0.002 0.002
-0.000 -0.002 -0.002 0.005 0.005 -0.005 -0.005 0.002 0.002
Upper and lower wings at the 2 th omega 0.0000 778.6879 [eV]
1 2 3 4 5 6 7 8 9
0.999 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
1 2 3 4 5 6 7 8 9
0.999 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
Upper and lower wings at the 3 th omega 0.0000 133.4270 [eV]
1 2 3 4 5 6 7 8 9
0.960 0.000 -0.000 -0.001 0.001 0.001 -0.001 -0.000 0.000
0.000 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000
1 2 3 4 5 6 7 8 9
0.960 0.000 -0.000 -0.001 0.001 0.001 -0.001 -0.000 0.000
0.000 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000
Upper and lower wings at the 4 th omega 0.0000 44.2677 [eV]
1 2 3 4 5 6 7 8 9
0.728 0.003 -0.003 -0.009 0.009 0.009 -0.009 -0.003 0.003
0.000 0.003 0.003 -0.009 -0.009 0.009 0.009 -0.003 -0.003
1 2 3 4 5 6 7 8 9
0.728 0.003 -0.003 -0.009 0.009 0.009 -0.009 -0.003 0.003
0.000 -0.003 -0.003 0.009 0.009 -0.009 -0.009 0.003 0.003
Upper and lower wings at the 5 th omega 0.0000 16.7269 [eV]
1 2 3 4 5 6 7 8 9
0.289 0.005 -0.005 -0.015 0.015 0.015 -0.015 -0.005 0.005
-0.000 0.005 0.005 -0.015 -0.015 0.015 0.015 -0.005 -0.005
1 2 3 4 5 6 7 8 9
0.289 0.005 -0.005 -0.015 0.015 0.015 -0.015 -0.005 0.005
-0.000 -0.005 -0.005 0.015 0.015 -0.015 -0.015 0.005 0.005
Upper and lower wings at the 6 th omega 0.0000 5.5495 [eV]
1 2 3 4 5 6 7 8 9
0.057 0.003 -0.003 -0.010 0.010 0.010 -0.010 -0.003 0.003
-0.000 0.003 0.003 -0.010 -0.010 0.010 0.010 -0.003 -0.003
1 2 3 4 5 6 7 8 9
0.057 0.003 -0.003 -0.010 0.010 0.010 -0.010 -0.003 0.003
-0.000 -0.003 -0.003 0.010 0.010 -0.010 -0.010 0.003 0.003
Upper and lower wings at the 7 th omega 0.0000 0.9509 [eV]
1 2 3 4 5 6 7 8 9
0.015 0.002 -0.002 -0.005 0.005 0.005 -0.005 -0.002 0.002
-0.000 0.002 0.002 -0.005 -0.005 0.005 0.005 -0.002 -0.002
1 2 3 4 5 6 7 8 9
0.015 0.002 -0.002 -0.005 0.005 0.005 -0.005 -0.002 0.002
-0.000 -0.002 -0.002 0.005 0.005 -0.005 -0.005 0.002 0.002
--------------------------------------------------------------------------------
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 -15.996 -2.463 4.673 -1.986 -3.935 -1.986 -3.935 -1.986 -3.935
0.000 -2.463 -4.673 -1.986 3.935 -1.986 3.935 -1.986 3.935
2 -2.463 -18.945 0.000 0.120 -0.000 0.120 -0.000 0.120 -0.000
2.463 0.000 -6.877 -0.000 0.511 -0.000 0.511 -0.000 0.511
chi0(G,G') at the 2 th omega 0.0000 778.6879 [eV]
1 2 3 4 5 6 7 8 9
1 -0.003 -0.001 0.000 -0.000 -0.001 -0.000 -0.001 -0.000 -0.001
0.000 -0.001 -0.000 -0.000 0.001 -0.000 0.001 -0.000 0.001
2 -0.001 -0.026 -0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.001 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000
chi0(G,G') at the 3 th omega 0.0000 133.4270 [eV]
1 2 3 4 5 6 7 8 9
1 -0.087 -0.037 0.012 -0.004 -0.021 -0.004 -0.021 -0.004 -0.021
0.000 -0.037 -0.012 -0.004 0.021 -0.004 0.021 -0.004 0.021
2 -0.037 -0.753 -0.000 0.003 0.000 0.003 0.000 0.003 0.000
0.037 0.000 -0.015 0.000 0.001 0.000 0.001 0.000 0.001
chi0(G,G') at the 4 th omega 0.0000 44.2677 [eV]
1 2 3 4 5 6 7 8 9
1 -0.707 -0.261 0.101 -0.049 -0.166 -0.049 -0.166 -0.049 -0.166
0.000 -0.261 -0.101 -0.049 0.166 -0.049 0.166 -0.049 0.166
2 -0.261 -3.659 -0.000 0.008 0.000 0.008 0.000 0.008 0.000
0.261 0.000 -0.149 -0.000 -0.021 0.000 -0.021 0.000 -0.021
chi0(G,G') at the 5 th omega 0.0000 16.7269 [eV]
1 2 3 4 5 6 7 8 9
1 -3.413 -1.020 0.566 -0.345 -0.754 -0.345 -0.754 -0.345 -0.754
0.000 -1.020 -0.566 -0.345 0.754 -0.345 0.754 -0.345 0.754
2 -1.020 -8.430 -0.000 -0.014 -0.000 -0.014 -0.000 -0.014 -0.000
1.020 0.000 -0.884 -0.000 -0.038 -0.000 -0.038 -0.000 -0.038
chi0(G,G') at the 6 th omega 0.0000 5.5495 [eV]
1 2 3 4 5 6 7 8 9
1 -9.499 -2.276 2.199 -1.242 -1.861 -1.242 -1.861 -1.242 -1.861
0.000 -2.276 -2.199 -1.242 1.861 -1.242 1.861 -1.242 1.861
2 -2.276 -13.440 -0.000 -0.143 -0.000 -0.143 -0.000 -0.143 -0.000
2.276 0.000 -3.104 0.000 0.050 -0.000 0.050 -0.000 0.050
chi0(G,G') at the 7 th omega 0.0000 0.9509 [eV]
1 2 3 4 5 6 7 8 9
1 -15.024 -2.539 4.289 -1.952 -3.411 -1.952 -3.411 -1.952 -3.411
0.000 -2.539 -4.289 -1.952 3.411 -1.952 3.411 -1.952 3.411
2 -2.539 -17.964 0.000 -0.013 -0.000 -0.013 -0.000 -0.013 -0.000
2.539 0.000 -6.189 -0.000 0.342 -0.000 0.342 -0.000 0.342
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 80.79 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.500000, 0.500000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -22.666 -5.581 0.291 0.291 -5.581 0.291 -5.581 -5.581 0.291
0.000 -5.581 -0.291 0.291 5.581 0.291 5.581 -5.581 -0.291
2 -5.581 -21.829 -0.000 0.533 -0.000 0.533 0.000 -1.564 -0.000
5.581 0.000 -5.681 -0.000 2.184 -0.000 2.184 0.000 -1.591
chi0(G,G') at the 2 th omega 0.0000 778.6879 [eV]
1 2 3 4 5 6 7 8 9
1 -0.003 -0.001 0.000 0.000 -0.001 0.000 -0.001 -0.001 0.000
0.000 -0.001 -0.000 0.000 0.001 0.000 0.001 -0.001 -0.000
2 -0.001 -0.023 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
0.001 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000
chi0(G,G') at the 3 th omega 0.0000 133.4270 [eV]
1 2 3 4 5 6 7 8 9
1 -0.116 -0.033 0.000 0.000 -0.033 0.000 -0.033 -0.033 0.000
0.000 -0.033 -0.000 0.000 0.033 0.000 0.033 -0.033 -0.000
2 -0.033 -0.683 0.000 -0.001 0.000 -0.001 0.000 0.008 0.000
0.033 0.000 -0.012 -0.000 0.001 0.000 0.001 0.000 0.000
chi0(G,G') at the 4 th omega 0.0000 44.2677 [eV]
1 2 3 4 5 6 7 8 9
1 -0.923 -0.246 -0.017 -0.017 -0.246 -0.017 -0.246 -0.246 -0.017
0.000 -0.246 0.017 -0.017 0.246 -0.017 0.246 -0.246 0.017
2 -0.246 -3.477 0.000 -0.016 0.000 -0.016 0.000 0.029 0.000
0.246 0.000 -0.134 -0.000 -0.019 -0.000 -0.019 0.000 -0.014
chi0(G,G') at the 5 th omega 0.0000 16.7269 [eV]
1 2 3 4 5 6 7 8 9
1 -4.249 -0.993 -0.213 -0.213 -0.993 -0.213 -0.993 -0.993 -0.213
0.000 -0.993 0.213 -0.213 0.993 -0.213 0.993 -0.993 0.213
2 -0.993 -8.446 -0.000 -0.102 -0.000 -0.102 -0.000 0.061 -0.000
0.993 0.000 -0.707 0.000 -0.027 -0.000 -0.027 -0.000 -0.031
chi0(G,G') at the 6 th omega 0.0000 5.5495 [eV]
1 2 3 4 5 6 7 8 9
1 -11.651 -2.342 -0.819 -0.819 -2.342 -0.819 -2.342 -2.342 -0.819
0.000 -2.342 0.819 -0.819 2.342 -0.819 2.342 -2.342 0.819
2 -2.342 -13.862 -0.000 -0.312 -0.000 -0.312 -0.000 0.188 -0.000
2.342 0.000 -1.905 0.000 0.103 -0.000 0.103 -0.000 0.136
chi0(G,G') at the 7 th omega 0.0000 0.9509 [eV]
1 2 3 4 5 6 7 8 9
1 -18.350 -3.590 -1.005 -1.005 -3.590 -1.005 -3.590 -3.590 -1.005
0.000 -3.590 1.005 -1.005 3.590 -1.005 3.590 -3.590 1.005
2 -3.590 -18.486 -0.000 -0.313 -0.000 -0.313 -0.000 -0.205 -0.000
3.590 0.000 -3.500 0.000 0.498 -0.000 0.498 0.000 -0.128
RPA energy [Ha] : -0.21616457
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 78.97 [%]
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr
amu 2.80855000E+01
diemac 1.20000000E+01
ecut 8.00000000E+00 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 5.00000000E+00 Hartree
ecuteps3 5.00000000E+00 Hartree
ecuteps4 5.00000000E+00 Hartree
ecuteps5 5.00000000E+00 Hartree
ecutwfn 8.00000000E+00 Hartree
etotal1 -8.7751252604E+00
etotal2 0.0000000000E+00
etotal3 0.0000000000E+00
etotal4 0.0000000000E+00
etotal5 0.0000000000E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
fftgw 31
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
gwcalctyp1 0
gwcalctyp2 1
gwcalctyp3 1
gwcalctyp4 1
gwcalctyp5 1
gwcomp1 0
gwcomp2 0
gwcomp3 0
gwcomp4 1
gwcomp5 1
gwencomp1 2.0000000000E+00 Hartree
gwencomp2 2.0000000000E+00 Hartree
gwencomp3 2.0000000000E+00 Hartree
gwencomp4 1.0000000000E+00 Hartree
gwencomp5 1.0000000000E+00 Hartree
gwrpacorr1 0
gwrpacorr2 1
gwrpacorr3 8
gwrpacorr4 1
gwrpacorr5 1
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 6
gw_icutcoul4 6
gw_icutcoul5 4
inclvkb1 2
inclvkb2 0
inclvkb3 0
inclvkb4 0
inclvkb5 0
istwfk 1 1 1
jdtset 1 2 3 4 5
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.44490200E+01
P mkmem 3
natom 2
nband1 35
nband2 30
nband3 30
nband4 30
nband5 30
nbdbuf1 5
nbdbuf2 0
nbdbuf3 0
nbdbuf4 0
nbdbuf5 0
ndtset 5
nfreqim1 -1
nfreqim2 6
nfreqim3 6
nfreqim4 6
nfreqim5 6
ngfft 20 20 20
nkpt 3
npweps1 0
npweps2 137
npweps3 137
npweps4 137
npweps5 137
npwwfn1 0
npwwfn2 283
npwwfn3 283
npwwfn4 283
npwwfn5 283
nstep 50
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ5 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 3
optdriver3 3
optdriver4 3
optdriver5 3
rcut1 0.00000000E+00 Bohr
rcut2 0.00000000E+00 Bohr
rcut3 0.00000000E+00 Bohr
rcut4 0.00000000E+00 Bohr
rcut5 1.00000000E+00 Bohr
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
spgroup 227
strten1 -2.3430183484E-04 -2.3430183484E-04 -2.3430183484E-04
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
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
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tolwfr 1.00000000E-10
typat 1 1
wtk 0.12500 0.50000 0.37500
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3516508850E+00 1.3516508850E+00 1.3516508850E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5542500000E+00 2.5542500000E+00 2.5542500000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Accurate GW self-energies in a plane-wave basis using only a few empty states:
- towards large systems. F. Bruneval, X. Gonze, Phys. Rev. B 78, 085125 (2008).
- Comment: to be cited for non-vanishing gwcomp. Strong suggestion to cite this paper in your publications.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bruneval2008
-
- [2] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [3] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [4] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 4.8 wall= 6.2
================================================================================
Calculation completed.
.Delivered 4 WARNINGs and 16 COMMENTs to log file.
+Overall time at end (sec) : cpu= 4.8 wall= 6.2
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