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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h10 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v4_t84/t84.abi
- output file -> t84.abo
- root for input files -> t84i
- root for output files -> t84o
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 = 18 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 = 8
mpw = 200 nfft = 5832 nkpt = 8
================================================================================
P This job should need less than 3.317 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.856 Mbytes ; DEN or POT disk file : 0.046 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 = 18 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 = 16 mffmem = 1 mkmem = 8
mpw = 200 nfft = 5832 nkpt = 8
================================================================================
P This job should need less than 2.805 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.393 Mbytes ; DEN or POT disk file : 0.046 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 = 18 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 = 8
mpw = 200 nfft = 5832 nkpt = 8
================================================================================
P This job should need less than 3.181 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.734 Mbytes ; DEN or POT disk file : 0.046 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 = 18 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 = 8
mpw = 200 nfft = 5832 nkpt = 8
================================================================================
P This job should need less than 3.181 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.734 Mbytes ; DEN or POT disk file : 0.046 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 1.0263000000E+01 1.0263000000E+01 1.0263000000E+01 Bohr
amu 2.80855000E+01
awtr1 1
awtr2 0
awtr3 1
awtr4 1
bdgw3 4 5 4 5
bdgw4 4 5 4 5
ecut 6.00000000E+00 Hartree
ecuteps 2.10000000E+00 Hartree
ecutsigx 3.56069426E+00 Hartree
ecutwfn 6.00000000E+00 Hartree
enunit 2
- fftalg 512
freqremax1 0.00000000E+00 Hartree
freqremax2 1.00000000E+00 Hartree
freqremax3 0.00000000E+00 Hartree
freqremax4 0.00000000E+00 Hartree
getscr1 0
getscr2 0
getscr3 2
getscr4 2
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
gwcalctyp1 0
gwcalctyp2 2
gwcalctyp3 0
gwcalctyp4 2
- gwpara 1
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 3
gw_icutcoul4 3
istwfk 1 0 1 0 0 0 1 0
jdtset 1 2 3 4
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kptgw3 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kptgw4 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.90281476E+01
P mkmem 8
natom 2
nband1 35
nband2 16
nband3 30
nband4 30
nbdbuf1 5
nbdbuf2 0
nbdbuf3 0
nbdbuf4 0
ndtset 4
nfreqim1 -1
nfreqim2 4
nfreqim3 -1
nfreqim4 -1
nfreqre1 -1
nfreqre2 5
nfreqre3 -1
nfreqre4 -1
ngfft 18 18 18
nkpt 8
nkptgw1 0
nkptgw2 0
nkptgw3 2
nkptgw4 2
npweps1 0
npweps2 51
npweps3 51
npweps4 51
npwsigx1 0
npwsigx2 89
npwsigx3 89
npwsigx4 89
npwwfn1 0
npwwfn2 181
npwwfn3 181
npwwfn4 181
nstep 100
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
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
optdriver1 0
optdriver2 3
optdriver3 4
optdriver4 4
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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-10
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
typat 1 1
wtk 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3577364229E+00 1.3577364229E+00 1.3577364229E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5657500000E+00 2.5657500000E+00 2.5657500000E+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.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 8, mband: 35, nsppol: 1, nspinor: 1, nspden: 1, mpw: 200, }
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 5.1315000 5.1315000 G(1)= -0.0974374 0.0974374 0.0974374
R(2)= 5.1315000 0.0000000 5.1315000 G(2)= 0.0974374 -0.0974374 0.0974374
R(3)= 5.1315000 5.1315000 0.0000000 G(3)= 0.0974374 0.0974374 -0.0974374
Unit cell volume ucvol= 2.7024832E+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= 18 18 18
ecut(hartree)= 6.000 => boxcut(ratio)= 2.25636
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.636752 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/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 188.297 188.215
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.8533754534780 -8.853E+00 2.905E-03 4.333E+00
ETOT 2 -8.8580366452426 -4.661E-03 3.152E-07 1.873E-01
ETOT 3 -8.8581684405135 -1.318E-04 1.965E-05 3.867E-03
ETOT 4 -8.8581701361779 -1.696E-06 6.051E-07 1.006E-05
ETOT 5 -8.8581701420630 -5.885E-09 2.150E-09 8.959E-09
ETOT 6 -8.8581701420648 -1.766E-12 9.852E-11 6.627E-11
At SCF step 6 max residual= 9.85E-11 < tolwfr= 1.00E-10 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.91713694E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 9.91713694E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.91713694E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1315000, 5.1315000, ]
- [ 5.1315000, 0.0000000, 5.1315000, ]
- [ 5.1315000, 5.1315000, 0.0000000, ]
lattice_lengths: [ 7.25704, 7.25704, 7.25704, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7024832E+02
convergence: {deltae: -1.766E-12, res2: 6.627E-11, residm: 9.852E-11, diffor: null, }
etotal : -8.85817014E+00
entropy : 0.00000000E+00
fermie : 2.14966249E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.91713694E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 9.91713694E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.91713694E-05, ]
pressure_GPa: -2.9177E+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 1.68057733
2 2.00000 1.81337873
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 27.744E-13; max= 98.525E-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 1.35773642293979 1.35773642293979 1.35773642293979
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= 10.263000000000 10.263000000000 10.263000000000 bohr
= 5.430945691759 5.430945691759 5.430945691759 angstroms
prteigrs : about to open file t84o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.21497 Average Vxc (hartree)= -0.35216
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 35, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.22646 0.21497 0.21497 0.21497 0.30762 0.30762 0.30762 0.32949
0.49316 0.50913 0.50913 0.62361 0.62361 0.62361 0.76334 1.08297
1.08297 1.08297 1.13598 1.13598 1.14805 1.14805 1.14805 1.29629
1.29629 1.29629 1.50416 1.55347 1.55347 1.55347 1.67906 1.67906
1.72737 1.72771 1.72936
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 5.84953 Average Vxc (eV)= -9.58281
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 35, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-6.16233 5.84953 5.84953 5.84953 8.37088 8.37088 8.37088 8.96590
13.41946 13.85410 13.85410 16.96919 16.96919 16.96919 20.77165 29.46922
29.46922 29.46922 30.91150 30.91150 31.23993 31.23993 31.23993 35.27390
35.27390 35.27390 40.93028 42.27207 42.27207 42.27207 45.68956 45.68956
47.00416 47.01347 47.05815
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 : 3.01335511165570E+00
hartree : 5.52776062708892E-01
xc : -3.53505959707193E+00
Ewald energy : -8.39800922793231E+00
psp_core : 8.48919894711432E-02
local_psp : -2.49365851219965E+00
non_local_psp : 1.91753403130340E+00
total_energy : -8.85817014206476E+00
total_energy_eV : -2.41043068032915E+02
band_energy : 2.24819328102811E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.91713694E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 9.91713694E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.91713694E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.9177E+00 GPa]
- sigma(1 1)= 2.91772193E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.91772193E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.91772193E+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: 8, mband: 16, nsppol: 1, nspinor: 1, nspden: 1, mpw: 200, }
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: 2, }
...
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 5.1315000 5.1315000 G(1)= -0.0974374 0.0974374 0.0974374
R(2)= 5.1315000 0.0000000 5.1315000 G(2)= 0.0974374 -0.0974374 0.0974374
R(3)= 5.1315000 5.1315000 0.0000000 G(3)= 0.0974374 0.0974374 -0.0974374
Unit cell volume ucvol= 2.7024832E+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 : 8
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375
5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500
6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750
7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375
Together with 48 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 8
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375
5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500
6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750
7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375
Together with 48 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 20x 20x 20
total number of points = 8000
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.029602
r_s = 2.0054
omega_plasma = 16.5966 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 6.802846E+00 0.000000E+00
3 1.360569E+01 0.000000E+00
4 2.040854E+01 0.000000E+00
5 2.721138E+01 0.000000E+00
6 0.000000E+00 4.099919E+00
7 0.000000E+00 1.123829E+01
8 0.000000E+00 2.366692E+01
9 0.000000E+00 4.530642E+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 -15.574 0.000 -0.242 0.000 -0.187 0.000 -0.201 -0.000
-0.000 0.000 -5.111 0.000 -0.367 -0.000 -0.349 0.000 -0.361
chi0(G,G') at the 2 th omega 6.8028 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 -17.150 1.485 0.149 -0.216 0.209 -0.216 0.193 -0.216
0.000 -2.361 -1.332 0.133 1.082 0.133 1.103 0.133 1.089
chi0(G,G') at the 3 th omega 13.6057 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
-0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
2 -0.000 -13.847 3.295 0.372 -0.028 0.459 -0.029 0.435 -0.028
0.000 -18.550 1.344 -0.206 -1.789 -0.205 -1.751 -0.205 -1.774
chi0(G,G') at the 4 th omega 20.4085 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 5.109 -3.291 -1.301 0.085 -0.790 0.080 -0.958 0.082
0.000 -20.230 0.066 -2.438 -2.454 -2.409 -2.558 -2.419 -2.542
chi0(G,G') at the 5 th omega 27.2114 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 9.230 0.148 0.325 0.248 0.223 0.248 0.244 0.248
0.000 -2.694 0.182 0.285 -0.719 0.288 -0.739 0.287 -0.714
chi0(G,G') at the 6 th omega 0.0000 4.0999 [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 -12.996 -0.000 -0.137 0.000 -0.084 0.000 -0.098 -0.000
-0.000 -0.000 -3.735 0.000 -0.285 -0.000 -0.268 0.000 -0.280
chi0(G,G') at the 7 th omega 0.0000 11.2383 [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 -7.738 -0.000 -0.021 0.000 0.023 0.000 0.011 -0.000
-0.000 -0.000 -1.774 0.000 -0.181 -0.000 -0.167 0.000 -0.177
chi0(G,G') at the 8 th omega 0.0000 23.6669 [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 -3.424 -0.000 -0.014 0.000 0.012 0.000 0.005 -0.000
-0.000 -0.000 -0.630 0.000 -0.090 -0.000 -0.084 0.000 -0.089
chi0(G,G') at the 9 th omega 0.0000 45.3064 [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 -1.227 -0.000 -0.010 0.000 0.001 0.000 -0.002 -0.000
-0.000 -0.000 -0.195 0.000 -0.033 -0.000 -0.030 0.000 -0.032
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 23.6247
dielectric constant without local fields = 25.8179
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 34.63 [%]
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
0.042 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
0.042 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 6.8028 0.0000 [eV]
1 2 3 4 5 6 7 8 9
-0.166 0.003 0.002 -0.008 -0.007 0.008 0.007 -0.003 -0.002
-0.023 -0.002 0.003 0.007 -0.008 -0.007 0.008 0.002 -0.003
1 2 3 4 5 6 7 8 9
-0.166 -0.002 -0.003 0.007 0.008 -0.007 -0.008 0.002 0.003
-0.023 -0.003 0.002 0.008 -0.007 -0.008 0.007 0.003 -0.002
Upper and lower wings at the 3 th omega 13.6057 0.0000 [eV]
1 2 3 4 5 6 7 8 9
-0.925 0.038 0.006 -0.112 -0.017 0.112 0.017 -0.038 -0.006
-0.277 -0.006 0.038 0.017 -0.112 -0.017 0.112 0.006 -0.038
1 2 3 4 5 6 7 8 9
-0.925 -0.006 -0.038 0.017 0.112 -0.017 -0.112 0.006 0.038
-0.277 -0.038 0.006 0.112 -0.017 -0.112 0.017 0.038 -0.006
Upper and lower wings at the 4 th omega 20.4085 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.728 -0.026 -0.210 0.082 0.598 -0.082 -0.598 0.026 0.210
-2.610 0.210 -0.026 -0.598 0.082 0.598 -0.082 -0.210 0.026
1 2 3 4 5 6 7 8 9
1.728 0.210 0.026 -0.598 -0.082 0.598 0.082 -0.210 -0.026
-2.610 0.026 -0.210 -0.082 0.598 0.082 -0.598 -0.026 0.210
Upper and lower wings at the 5 th omega 27.2114 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.878 -0.052 0.022 0.164 -0.068 -0.164 0.068 0.052 -0.022
-0.114 -0.022 -0.052 0.068 0.164 -0.068 -0.164 0.022 0.052
1 2 3 4 5 6 7 8 9
1.878 -0.022 0.052 0.068 -0.164 -0.068 0.164 0.022 -0.052
-0.114 0.052 0.022 -0.164 -0.068 0.164 0.068 -0.052 -0.022
Upper and lower wings at the 6 th omega 0.0000 4.0999 [eV]
1 2 3 4 5 6 7 8 9
0.099 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
0.099 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 7 th omega 0.0000 11.2383 [eV]
1 2 3 4 5 6 7 8 9
0.324 0.008 -0.008 -0.024 0.024 0.024 -0.024 -0.008 0.008
0.000 0.008 0.008 -0.024 -0.024 0.024 0.024 -0.008 -0.008
1 2 3 4 5 6 7 8 9
0.324 0.008 -0.008 -0.024 0.024 0.024 -0.024 -0.008 0.008
0.000 -0.008 -0.008 0.024 0.024 -0.024 -0.024 0.008 0.008
Upper and lower wings at the 8 th omega 0.0000 23.6669 [eV]
1 2 3 4 5 6 7 8 9
0.649 0.006 -0.006 -0.018 0.018 0.018 -0.018 -0.006 0.006
-0.000 0.006 0.006 -0.018 -0.018 0.018 0.018 -0.006 -0.006
1 2 3 4 5 6 7 8 9
0.649 0.006 -0.006 -0.018 0.018 0.018 -0.018 -0.006 0.006
-0.000 -0.006 -0.006 0.018 0.018 -0.018 -0.018 0.006 0.006
Upper and lower wings at the 9 th omega 0.0000 45.3064 [eV]
1 2 3 4 5 6 7 8 9
0.866 0.003 -0.003 -0.008 0.008 0.008 -0.008 -0.003 0.003
-0.000 0.003 0.003 -0.008 -0.008 0.008 0.008 -0.003 -0.003
1 2 3 4 5 6 7 8 9
0.866 0.003 -0.003 -0.008 0.008 0.008 -0.008 -0.003 0.003
-0.000 -0.003 -0.003 0.008 0.008 -0.008 -0.008 0.003 0.003
--------------------------------------------------------------------------------
q-point number 2 q = ( 0.250000, 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 -8.560 -1.641 2.472 -0.884 -1.890 -0.882 -1.892 -0.882 -1.891
0.000 -1.641 -2.472 -0.884 1.890 -0.882 1.892 -0.882 1.891
2 -1.641 -13.342 0.000 -0.589 0.000 -0.532 0.000 -0.549 -0.000
1.641 0.000 -4.413 0.000 0.041 -0.000 0.053 0.000 0.042
chi0(G,G') at the 2 th omega 6.8028 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -9.526 -5.201 4.360 3.930 -8.342 3.933 -8.344 3.932 -8.343
-21.579 -8.062 1.370 -4.107 -2.897 -4.104 -2.895 -4.105 -2.896
2 -8.062 -21.126 4.103 -1.462 0.298 -1.399 0.298 -1.418 0.298
5.201 -6.805 -9.222 -0.254 1.550 -0.253 1.564 -0.253 1.551
chi0(G,G') at the 3 th omega 13.6057 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.432 1.968 1.292 -1.861 -0.791 -1.858 -0.794 -1.859 -0.792
-1.258 -1.137 2.868 1.405 -1.912 1.408 -1.909 1.407 -1.910
2 -1.137 -9.510 14.339 0.977 -3.143 1.067 -3.143 1.040 -3.143
-1.968 -13.484 -0.120 1.865 -1.679 1.866 -1.656 1.866 -1.674
chi0(G,G') at the 4 th omega 20.4085 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.053 0.661 -0.462 -0.160 0.356 -0.163 0.354 -0.162 0.355
-0.126 0.077 0.245 0.238 -0.613 0.239 -0.611 0.239 -0.612
2 0.077 2.722 -1.559 1.325 -0.104 1.777 -0.104 1.624 -0.103
-0.661 -12.683 0.989 -1.094 2.236 -1.079 2.060 -1.085 2.106
chi0(G,G') at the 5 th omega 27.2114 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.561 0.366 -0.195 -0.031 0.158 -0.038 0.161 -0.036 0.163
-0.012 0.335 0.200 -0.030 -0.164 -0.037 -0.167 -0.035 -0.167
2 0.335 4.495 -0.054 -0.272 -0.267 -0.392 -0.266 -0.362 -0.244
-0.366 -1.354 0.494 -0.142 1.460 -0.138 1.407 -0.138 1.355
chi0(G,G') at the 6 th omega 0.0000 4.0999 [eV]
1 2 3 4 5 6 7 8 9
1 -5.661 -1.454 1.745 -0.542 -1.280 -0.540 -1.282 -0.540 -1.281
-0.000 -1.454 -1.745 -0.542 1.280 -0.540 1.282 -0.540 1.281
2 -1.454 -11.122 0.000 -0.374 0.000 -0.319 0.000 -0.335 -0.000
1.454 -0.000 -3.396 0.000 0.088 -0.000 0.100 0.000 0.089
chi0(G,G') at the 7 th omega 0.0000 11.2383 [eV]
1 2 3 4 5 6 7 8 9
1 -2.005 -0.726 0.679 -0.118 -0.518 -0.117 -0.520 -0.117 -0.519
-0.000 -0.726 -0.679 -0.118 0.518 -0.117 0.520 -0.117 0.519
2 -0.726 -6.725 -0.000 -0.089 0.000 -0.043 0.000 -0.056 -0.000
0.726 -0.000 -1.648 -0.000 -0.003 -0.000 0.007 0.000 -0.003
chi0(G,G') at the 8 th omega 0.0000 23.6669 [eV]
1 2 3 4 5 6 7 8 9
1 -0.588 -0.262 0.212 -0.015 -0.167 -0.014 -0.167 -0.015 -0.167
-0.000 -0.262 -0.212 -0.015 0.167 -0.014 0.167 -0.015 0.167
2 -0.262 -3.056 -0.000 -0.020 0.000 0.007 0.000 -0.000 -0.000
0.262 -0.000 -0.572 -0.000 -0.032 -0.000 -0.027 0.000 -0.033
chi0(G,G') at the 9 th omega 0.0000 45.3064 [eV]
1 2 3 4 5 6 7 8 9
1 -0.173 -0.085 0.064 -0.002 -0.051 -0.001 -0.051 -0.002 -0.051
-0.000 -0.085 -0.064 -0.002 0.051 -0.001 0.051 -0.002 0.051
2 -0.085 -1.122 0.000 -0.008 0.000 0.004 0.000 0.001 -0.000
0.085 -0.000 -0.174 -0.000 -0.016 -0.000 -0.014 0.000 -0.017
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 74.03 [%]
--------------------------------------------------------------------------------
q-point number 3 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 -14.513 -2.036 2.999 -2.084 -2.561 -2.077 -2.564 -2.079 -2.562
0.000 -2.036 -2.999 -2.084 2.561 -2.077 2.564 -2.079 2.562
2 -2.036 -10.584 0.000 0.084 0.000 0.138 0.000 0.121 -0.000
2.036 0.000 -3.970 -0.000 0.270 0.000 0.284 -0.000 0.273
chi0(G,G') at the 2 th omega 6.8028 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -17.389 -0.417 5.268 -0.262 -5.497 -0.254 -5.500 -0.257 -5.498
-11.979 -3.297 1.800 -2.667 1.926 -2.659 1.929 -2.662 1.927
2 -3.297 -9.589 3.559 0.662 0.220 0.722 0.220 0.703 0.220
0.417 -3.879 -2.629 -1.576 0.142 -1.576 0.158 -1.576 0.145
chi0(G,G') at the 3 th omega 13.6057 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 6.542 1.017 -0.840 3.475 -1.664 3.486 -1.669 3.483 -1.666
-10.581 -1.191 2.299 2.361 -3.410 2.373 -3.405 2.369 -3.407
2 -1.191 -8.044 5.259 -0.149 3.101 -0.062 3.101 -0.090 3.101
-1.017 -11.787 3.962 -1.434 -3.187 -1.433 -3.159 -1.434 -3.178
chi0(G,G') at the 4 th omega 20.4085 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 5.727 2.174 -0.788 -0.020 0.445 0.025 0.484 0.009 0.471
-0.981 0.291 0.559 0.177 -1.246 0.248 -1.300 0.222 -1.281
2 0.291 1.798 -0.228 0.052 1.073 0.698 1.077 0.467 1.076
-2.174 -8.902 0.998 -2.014 1.668 -2.023 1.539 -2.020 1.571
chi0(G,G') at the 5 th omega 27.2114 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.389 0.778 -0.314 -0.002 0.636 0.032 0.544 0.018 0.577
-0.139 0.358 0.257 0.352 -0.493 0.314 -0.635 0.327 -0.581
2 0.358 -1.005 -0.095 0.208 0.516 0.116 0.108 0.136 0.261
-0.778 -5.613 0.474 1.048 0.270 0.946 0.165 0.985 0.218
chi0(G,G') at the 6 th omega 0.0000 4.0999 [eV]
1 2 3 4 5 6 7 8 9
1 -11.446 -1.856 2.201 -1.638 -1.965 -1.632 -1.968 -1.634 -1.966
-0.000 -1.856 -2.201 -1.638 1.965 -1.632 1.968 -1.634 1.966
2 -1.856 -8.649 -0.000 -0.026 0.000 0.026 0.000 0.009 -0.000
1.856 -0.000 -2.910 -0.000 0.138 0.000 0.152 -0.000 0.141
chi0(G,G') at the 7 th omega 0.0000 11.2383 [eV]
1 2 3 4 5 6 7 8 9
1 -5.642 -1.110 0.931 -0.715 -1.063 -0.710 -1.065 -0.712 -1.063
-0.000 -1.110 -0.931 -0.715 1.063 -0.710 1.065 -0.712 1.063
2 -1.110 -5.208 -0.000 -0.043 0.000 -0.000 0.000 -0.013 -0.000
1.110 -0.000 -1.312 -0.000 0.032 0.000 0.043 0.000 0.033
chi0(G,G') at the 8 th omega 0.0000 23.6669 [eV]
1 2 3 4 5 6 7 8 9
1 -2.011 -0.456 0.293 -0.221 -0.408 -0.218 -0.409 -0.219 -0.409
-0.000 -0.456 -0.293 -0.221 0.408 -0.218 0.409 -0.219 0.409
2 -0.456 -2.387 -0.000 -0.021 0.000 0.004 0.000 -0.003 -0.000
0.456 -0.000 -0.427 -0.000 -0.009 0.000 -0.002 0.000 -0.008
chi0(G,G') at the 9 th omega 0.0000 45.3064 [eV]
1 2 3 4 5 6 7 8 9
1 -0.637 -0.155 0.088 -0.064 -0.134 -0.063 -0.134 -0.064 -0.134
-0.000 -0.155 -0.088 -0.064 0.134 -0.063 0.134 -0.064 0.134
2 -0.155 -0.884 0.000 -0.008 0.000 0.002 -0.000 -0.001 -0.000
0.155 -0.000 -0.128 -0.000 -0.007 0.000 -0.005 0.000 -0.007
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 61.82 [%]
--------------------------------------------------------------------------------
q-point number 4 q = ( 0.250000, 0.250000, 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 -10.943 -2.276 -0.135 -0.135 -2.276 -0.135 -2.276 -2.276 -0.135
0.000 -2.276 0.135 -0.135 2.276 -0.135 2.276 -2.276 0.135
2 -2.276 -14.302 -0.000 -0.536 0.000 -0.490 0.000 -0.581 -0.000
2.276 0.000 -3.589 0.000 0.239 -0.000 0.249 0.000 -0.391
chi0(G,G') at the 2 th omega 6.8028 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 10.794 4.973 -1.172 3.399 -4.575 3.399 -4.575 4.973 -1.172
-18.362 -4.575 -3.399 -1.172 -4.973 -1.172 -4.973 -4.575 -3.399
2 -4.575 -13.065 0.083 -0.401 -0.886 -0.351 -0.886 1.402 -0.573
-4.973 -7.619 -3.569 -2.033 0.026 -2.032 0.037 -3.816 0.428
chi0(G,G') at the 3 th omega 13.6057 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.839 2.608 2.227 -0.572 -3.302 -0.572 -3.302 2.608 2.227
-3.432 -3.302 0.572 2.227 -2.608 2.227 -2.608 -3.302 0.572
2 -3.302 -10.150 6.907 1.194 -2.621 1.272 -2.622 -0.441 2.741
-2.608 -26.390 3.125 0.322 0.082 0.323 0.096 -1.731 -4.419
chi0(G,G') at the 4 th omega 20.4085 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.625 1.066 0.032 -1.007 0.659 -1.007 0.659 1.066 0.032
-0.209 0.659 1.007 0.032 -1.066 0.032 -1.066 0.659 1.007
2 0.659 7.149 0.248 -0.898 1.096 -0.771 0.959 2.406 0.817
-1.066 -15.547 2.990 -0.369 1.674 -0.374 1.254 0.488 3.011
chi0(G,G') at the 5 th omega 27.2114 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.750 0.283 -0.084 -0.112 0.317 -0.111 0.315 0.277 -0.084
-0.033 0.315 0.111 -0.084 -0.277 -0.084 -0.283 0.317 0.112
2 0.316 5.851 -0.049 0.452 -0.238 0.327 -0.264 -0.360 0.367
-0.283 -4.123 0.838 -0.386 1.416 -0.181 1.348 1.360 -0.106
chi0(G,G') at the 6 th omega 0.0000 4.0999 [eV]
1 2 3 4 5 6 7 8 9
1 -7.332 -1.663 -0.045 -0.045 -1.663 -0.045 -1.663 -1.663 -0.045
-0.000 -1.663 0.045 -0.045 1.663 -0.045 1.663 -1.663 0.045
2 -1.663 -11.733 -0.000 -0.338 0.000 -0.294 0.000 -0.298 -0.000
1.663 -0.000 -2.763 0.000 0.178 -0.000 0.187 0.000 -0.168
chi0(G,G') at the 7 th omega 0.0000 11.2383 [eV]
1 2 3 4 5 6 7 8 9
1 -2.597 -0.717 0.076 0.076 -0.717 0.076 -0.717 -0.717 0.076
-0.000 -0.717 -0.076 0.076 0.717 0.076 0.717 -0.717 -0.076
2 -0.717 -7.027 -0.000 -0.090 0.000 -0.055 0.000 -0.056 -0.000
0.717 -0.000 -1.489 -0.000 0.022 -0.000 0.030 0.000 -0.118
chi0(G,G') at the 8 th omega 0.0000 23.6669 [eV]
1 2 3 4 5 6 7 8 9
1 -0.772 -0.246 0.052 0.052 -0.246 0.052 -0.246 -0.246 0.052
-0.000 -0.246 -0.052 0.052 0.246 0.052 0.246 -0.246 -0.052
2 -0.246 -3.177 0.000 -0.024 0.000 -0.003 0.000 -0.005 -0.000
0.246 -0.000 -0.560 -0.000 -0.020 -0.000 -0.015 0.000 -0.075
chi0(G,G') at the 9 th omega 0.0000 45.3064 [eV]
1 2 3 4 5 6 7 8 9
1 -0.229 -0.078 0.020 0.020 -0.078 0.020 -0.078 -0.078 0.020
-0.000 -0.078 -0.020 0.020 0.078 0.020 0.078 -0.078 -0.020
2 -0.078 -1.160 0.000 -0.009 0.000 -0.001 0.000 -0.001 -0.000
0.078 -0.000 -0.177 -0.000 -0.012 -0.000 -0.010 0.000 -0.029
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 70.99 [%]
--------------------------------------------------------------------------------
q-point number 5 q = ( 0.500000, 0.250000, 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 -16.426 -2.476 0.520 -1.643 -2.855 -1.640 -2.855 -2.614 -1.758
0.000 -2.476 -0.520 -1.643 2.855 -1.640 2.855 -2.614 1.758
2 -2.476 -11.447 -0.000 -0.205 0.000 -0.163 0.000 -0.140 -0.000
2.476 0.000 -3.271 -0.000 0.401 -0.000 0.410 -0.000 0.001
chi0(G,G') at the 2 th omega 6.8028 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -23.561 -3.142 3.971 0.164 -6.154 0.167 -6.153 -3.319 -4.207
-13.044 -7.543 -4.299 -6.961 1.994 -6.958 1.993 -5.120 3.962
2 -7.543 -16.359 3.950 -3.008 -0.358 -2.962 -0.358 0.433 0.684
3.142 -7.582 -8.990 -1.016 -0.264 -1.016 -0.254 0.907 1.333
chi0(G,G') at the 3 th omega 13.6057 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 10.162 7.937 1.502 -0.291 -3.717 -0.286 -3.716 5.678 -2.433
-18.784 -6.398 2.941 2.682 -6.915 2.687 -6.915 -1.512 -8.174
2 -6.398 -3.579 6.992 -0.659 -0.825 -0.587 -0.825 -0.906 -4.490
-7.937 -22.217 3.378 4.753 -0.095 4.753 -0.080 2.133 -1.865
chi0(G,G') at the 4 th omega 20.4085 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 4.810 2.430 -1.292 -1.056 0.507 -1.041 0.522 1.528 0.893
-1.232 -0.027 0.570 0.077 -2.415 0.094 -2.430 1.456 -0.800
2 -0.027 3.168 -1.546 -0.150 -2.645 -0.111 -2.645 0.745 1.138
-2.430 -13.549 2.245 -0.344 -0.545 -0.323 -0.635 -1.018 0.932
chi0(G,G') at the 5 th omega 27.2114 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.207 0.766 -0.264 -0.008 0.475 -0.013 0.486 0.411 0.288
-0.055 0.611 0.224 -0.053 -0.549 -0.056 -0.558 0.451 -0.143
2 0.612 6.008 -0.094 -0.082 -0.260 -0.178 -0.266 -0.665 0.184
-0.767 -1.514 0.612 -0.119 1.575 -0.108 1.513 0.234 0.176
chi0(G,G') at the 6 th omega 0.0000 4.0999 [eV]
1 2 3 4 5 6 7 8 9
1 -12.086 -2.028 0.557 -1.186 -2.137 -1.183 -2.136 -2.041 -1.503
0.000 -2.028 -0.557 -1.186 2.137 -1.183 2.136 -2.041 1.503
2 -2.028 -9.352 -0.000 -0.231 0.000 -0.191 0.000 0.014 -0.000
2.028 -0.000 -2.490 -0.000 0.212 0.000 0.221 0.000 0.089
chi0(G,G') at the 7 th omega 0.0000 11.2383 [eV]
1 2 3 4 5 6 7 8 9
1 -5.438 -1.103 0.413 -0.408 -1.083 -0.406 -1.083 -0.997 -0.780
0.000 -1.103 -0.413 -0.408 1.083 -0.406 1.083 -0.997 0.780
2 -1.103 -5.622 -0.000 -0.094 0.000 -0.061 0.000 0.012 -0.000
1.103 -0.000 -1.260 -0.000 0.052 0.000 0.059 0.000 0.041
chi0(G,G') at the 8 th omega 0.0000 23.6669 [eV]
1 2 3 4 5 6 7 8 9
1 -1.875 -0.439 0.173 -0.095 -0.415 -0.094 -0.415 -0.360 -0.265
0.000 -0.439 -0.173 -0.095 0.415 -0.094 0.415 -0.360 0.265
2 -0.439 -2.573 0.000 -0.030 0.000 -0.010 0.000 0.003 -0.000
0.439 -0.000 -0.448 -0.000 -0.000 0.000 0.005 0.000 -0.007
chi0(G,G') at the 9 th omega 0.0000 45.3064 [eV]
1 2 3 4 5 6 7 8 9
1 -0.588 -0.148 0.057 -0.022 -0.137 -0.022 -0.137 -0.115 -0.080
0.000 -0.148 -0.057 -0.022 0.137 -0.022 0.137 -0.115 0.080
2 -0.148 -0.952 0.000 -0.010 0.000 -0.002 0.000 0.001 -0.000
0.148 -0.000 -0.139 -0.000 -0.005 0.000 -0.002 0.000 -0.007
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 60.79 [%]
--------------------------------------------------------------------------------
q-point number 6 q = (-0.250000, 0.250000, 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 -14.827 0.369 -2.421 -2.385 -2.389 -2.390 -2.385 -2.421 0.369
0.000 0.369 2.421 -2.385 2.389 -2.390 2.385 -2.421 -0.369
2 0.369 -17.978 -0.000 0.689 -0.000 0.711 0.000 -0.190 -0.000
-0.369 0.000 -3.408 0.000 -0.200 -0.000 -0.192 0.000 -1.731
chi0(G,G') at the 2 th omega 6.8028 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -5.253 5.518 -5.411 2.135 -2.989 2.129 -2.984 4.321 2.176
-22.680 2.176 -4.321 -2.984 -2.129 -2.989 -2.135 -5.411 -5.518
2 2.176 -16.952 1.536 0.380 -0.638 0.405 -0.638 -1.373 2.355
-5.518 -10.152 -4.907 0.773 -1.292 0.773 -1.282 -1.936 -1.712
chi0(G,G') at the 3 th omega 13.6057 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 10.962 -1.950 -0.801 3.803 2.121 3.795 2.129 2.658 -0.144
-4.367 -0.144 -2.658 2.129 -3.795 2.121 -3.803 -0.801 1.950
2 -0.144 -8.980 4.895 -1.829 3.179 -1.788 3.179 -2.142 -1.833
1.950 -27.650 1.852 -0.865 -2.066 -0.865 -2.049 -2.155 -1.473
chi0(G,G') at the 4 th omega 20.4085 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 3.420 -0.671 0.481 0.884 0.119 0.960 0.097 2.233 -0.739
-0.447 -0.739 -2.233 0.098 -0.960 0.119 -0.884 0.481 0.671
2 -0.739 14.237 0.434 -0.617 -2.000 -1.208 -2.021 -0.993 0.941
0.671 -11.548 2.630 0.103 1.404 0.354 1.279 0.400 0.468
chi0(G,G') at the 5 th omega 27.2114 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.563 -0.156 0.504 0.169 0.282 0.252 0.324 0.570 -0.194
-0.090 -0.194 -0.570 0.327 -0.252 0.282 -0.168 0.504 0.155
2 -0.194 4.867 0.339 0.162 -0.071 0.124 -0.077 0.006 -0.139
0.156 -0.414 0.521 -0.609 -0.026 -0.625 -0.024 -0.026 0.033
chi0(G,G') at the 6 th omega 0.0000 4.0999 [eV]
1 2 3 4 5 6 7 8 9
1 -10.517 0.437 -1.962 -1.728 -1.733 -1.733 -1.728 -1.962 0.437
0.000 0.437 1.962 -1.728 1.733 -1.733 1.728 -1.962 -0.437
2 0.437 -14.181 -0.000 0.288 0.000 0.309 0.000 -0.271 -0.000
-0.437 0.000 -2.638 0.000 -0.215 -0.000 -0.207 0.000 -1.243
chi0(G,G') at the 7 th omega 0.0000 11.2383 [eV]
1 2 3 4 5 6 7 8 9
1 -4.399 0.340 -1.013 -0.749 -0.753 -0.753 -0.749 -1.013 0.340
0.000 0.340 1.013 -0.749 0.753 -0.753 0.749 -1.013 -0.340
2 0.340 -7.631 -0.000 0.045 0.000 0.062 0.000 -0.062 -0.000
-0.340 0.000 -1.363 0.000 -0.181 -0.000 -0.175 0.000 -0.337
chi0(G,G') at the 8 th omega 0.0000 23.6669 [eV]
1 2 3 4 5 6 7 8 9
1 -1.443 0.147 -0.387 -0.245 -0.248 -0.248 -0.246 -0.387 0.147
0.000 0.147 0.387 -0.245 0.248 -0.248 0.246 -0.387 -0.147
2 0.147 -3.052 -0.000 -0.017 0.000 -0.008 0.000 -0.009 -0.000
-0.147 0.000 -0.497 0.000 -0.079 -0.000 -0.076 -0.000 -0.063
chi0(G,G') at the 9 th omega 0.0000 45.3064 [eV]
1 2 3 4 5 6 7 8 9
1 -0.443 0.049 -0.128 -0.075 -0.075 -0.075 -0.075 -0.128 0.049
0.000 0.049 0.128 -0.075 0.075 -0.075 0.075 -0.128 -0.049
2 0.049 -1.028 0.000 -0.013 0.000 -0.009 0.000 -0.003 -0.000
-0.049 0.000 -0.156 0.000 -0.025 -0.000 -0.024 -0.000 -0.013
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 63.49 [%]
--------------------------------------------------------------------------------
q-point number 7 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 -17.630 -2.815 -1.412 -1.412 -2.815 -1.412 -2.815 -2.815 -1.412
0.000 -2.815 1.412 -1.412 2.815 -1.412 2.815 -2.815 1.412
2 -2.815 -11.812 0.000 -0.190 0.000 -0.162 -0.000 0.007 -0.000
2.815 0.000 -2.303 0.000 0.426 -0.000 0.441 0.000 -0.189
chi0(G,G') at the 2 th omega 6.8028 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -9.454 -0.661 -5.136 2.394 -2.738 2.394 -2.738 -0.661 -5.136
-15.397 -2.738 -2.394 -5.136 0.661 -5.136 0.661 -2.738 -2.394
2 -2.738 -7.471 3.523 -1.455 0.622 -1.425 0.622 0.245 0.420
0.661 -10.000 -5.345 1.161 -0.249 1.161 -0.233 -0.338 0.395
chi0(G,G') at the 3 th omega 13.6057 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 15.071 3.778 3.766 6.063 0.783 6.062 0.782 3.778 3.766
-8.691 0.782 -6.062 3.766 -3.778 3.766 -3.778 0.783 -6.063
2 0.782 -5.269 3.408 -0.275 2.186 -0.233 2.186 0.027 -0.505
-3.778 -14.104 -0.274 -0.530 -1.616 -0.530 -1.592 1.387 -3.592
chi0(G,G') at the 4 th omega 20.4085 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 8.731 2.068 0.997 -0.870 -0.341 -0.870 -0.341 2.068 0.998
-3.531 -0.341 0.870 0.998 -2.068 0.997 -2.068 -0.341 0.870
2 -0.341 -2.682 -3.532 1.334 -3.305 1.532 -3.487 2.620 -5.577
-2.068 -14.690 -0.300 -1.117 -0.098 -1.117 -0.524 -0.850 -1.768
chi0(G,G') at the 5 th omega 27.2114 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 3.285 0.906 0.012 0.086 0.793 0.087 0.793 0.906 0.011
-0.123 0.793 -0.087 0.011 -0.906 0.012 -0.906 0.793 -0.086
2 0.793 -1.106 -0.484 0.114 3.383 -0.092 2.096 1.586 -0.123
-0.906 -12.869 0.559 -0.482 -0.799 0.534 -1.036 2.349 0.495
chi0(G,G') at the 6 th omega 0.0000 4.0999 [eV]
1 2 3 4 5 6 7 8 9
1 -13.560 -2.134 -1.265 -1.265 -2.134 -1.265 -2.134 -2.134 -1.265
-0.000 -2.134 1.265 -1.265 2.134 -1.265 2.134 -2.134 1.265
2 -2.134 -9.496 0.000 -0.272 0.000 -0.245 -0.000 0.168 -0.000
2.134 -0.000 -1.610 0.000 0.145 0.000 0.159 0.000 0.037
chi0(G,G') at the 7 th omega 0.0000 11.2383 [eV]
1 2 3 4 5 6 7 8 9
1 -6.687 -1.184 -0.555 -0.555 -1.184 -0.555 -1.184 -1.184 -0.555
-0.000 -1.184 0.555 -0.555 1.184 -0.555 1.184 -1.184 0.555
2 -1.184 -5.735 0.000 -0.150 0.000 -0.127 0.000 0.067 -0.000
1.184 -0.000 -0.874 -0.000 0.050 0.000 0.061 0.000 -0.001
chi0(G,G') at the 8 th omega 0.0000 23.6669 [eV]
1 2 3 4 5 6 7 8 9
1 -2.449 -0.480 -0.155 -0.155 -0.480 -0.155 -0.480 -0.480 -0.155
-0.000 -0.480 0.155 -0.155 0.480 -0.155 0.480 -0.480 0.155
2 -0.480 -2.629 0.000 -0.052 0.000 -0.038 0.000 0.015 -0.000
0.480 -0.000 -0.346 -0.000 0.008 0.000 0.015 0.000 -0.021
chi0(G,G') at the 9 th omega 0.0000 45.3064 [eV]
1 2 3 4 5 6 7 8 9
1 -0.790 -0.163 -0.041 -0.041 -0.163 -0.041 -0.163 -0.163 -0.041
-0.000 -0.163 0.041 -0.041 0.163 -0.041 0.163 -0.163 0.041
2 -0.163 -0.972 0.000 -0.016 0.000 -0.010 0.000 0.003 -0.000
0.163 -0.000 -0.115 -0.000 -0.001 0.000 0.002 0.000 -0.010
Average fulfillment of the sum rule on Im[epsilon] for q-point 7 : 58.71 [%]
--------------------------------------------------------------------------------
q-point number 8 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 -18.874 -1.477 -2.620 -2.879 -2.538 -2.539 -2.879 -2.620 -1.477
0.000 -1.477 2.620 -2.879 2.538 -2.539 2.879 -2.620 1.477
2 -1.477 -18.864 -0.000 -0.244 -0.000 1.578 0.000 -0.404 -0.000
1.477 0.000 -2.464 0.000 -0.000 -0.000 0.068 0.000 0.000
chi0(G,G') at the 2 th omega 6.8028 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -16.923 0.361 -2.759 0.083 -4.124 -0.638 -3.729 0.339 -6.939
-16.695 -6.939 -0.339 -3.729 0.638 -4.124 -0.082 -2.759 -0.361
2 -6.939 -16.911 2.412 0.213 -0.000 -3.390 -0.551 -2.798 0.000
-0.361 -16.695 -2.112 -2.098 -0.000 2.842 -1.162 -1.039 0.000
chi0(G,G') at the 3 th omega 13.6057 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.581 1.014 -4.485 7.190 -7.999 7.671 -9.021 3.747 6.003
-34.865 6.003 -3.747 -9.020 -7.672 -7.999 -7.190 -4.485 -1.014
2 6.003 -1.562 6.943 3.644 -0.000 -2.372 4.570 0.645 0.000
-1.014 -34.865 0.593 1.175 -0.000 -0.544 -1.899 -1.460 0.000
chi0(G,G') at the 4 th omega 20.4085 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 12.184 -1.346 -0.370 3.772 2.802 3.888 0.616 3.885 -0.330
-5.307 -0.330 -3.885 0.616 -3.889 2.802 -3.771 -0.369 1.346
2 -0.330 11.799 0.086 0.251 -0.000 -0.656 0.092 -0.137 0.000
1.346 -5.141 1.816 0.598 -0.000 -0.260 1.576 0.104 0.000
chi0(G,G') at the 5 th omega 27.2114 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 4.056 -0.051 0.401 0.705 0.748 0.369 1.047 1.313 -0.125
-0.302 -0.126 -1.311 1.062 -0.371 0.745 -0.696 0.406 0.050
2 -0.126 4.045 0.028 0.215 -0.000 0.351 -0.111 0.082 0.000
0.051 -0.303 0.457 -0.288 -0.001 -0.129 0.036 -0.136 0.000
chi0(G,G') at the 6 th omega 0.0000 4.0999 [eV]
1 2 3 4 5 6 7 8 9
1 -14.357 -1.010 -2.125 -2.226 -2.003 -2.003 -2.226 -2.125 -1.010
0.000 -1.010 2.125 -2.226 2.003 -2.003 2.226 -2.125 1.010
2 -1.010 -14.347 -0.000 -0.443 -0.000 0.775 0.000 -0.232 -0.000
1.010 -0.000 -1.704 0.000 -0.000 -0.000 0.044 0.000 0.000
chi0(G,G') at the 7 th omega 0.0000 11.2383 [eV]
1 2 3 4 5 6 7 8 9
1 -7.287 -0.273 -1.199 -1.221 -1.072 -1.073 -1.221 -1.199 -0.273
0.000 -0.273 1.199 -1.221 1.072 -1.073 1.221 -1.199 0.273
2 -0.273 -7.279 -0.000 -0.209 -0.000 0.136 0.000 -0.078 -0.000
0.273 -0.000 -0.817 0.000 -0.000 -0.000 -0.055 0.000 0.000
chi0(G,G') at the 8 th omega 0.0000 23.6669 [eV]
1 2 3 4 5 6 7 8 9
1 -2.793 -0.035 -0.505 -0.498 -0.407 -0.407 -0.498 -0.504 -0.035
0.000 -0.035 0.505 -0.498 0.407 -0.407 0.498 -0.504 0.035
2 -0.035 -2.788 0.000 -0.057 -0.000 -0.014 0.000 -0.023 -0.000
0.035 -0.000 -0.303 0.000 -0.000 -0.000 -0.038 0.000 0.000
chi0(G,G') at the 9 th omega 0.0000 45.3064 [eV]
1 2 3 4 5 6 7 8 9
1 -0.922 -0.002 -0.175 -0.169 -0.131 -0.131 -0.169 -0.175 -0.002
0.000 -0.002 0.175 -0.169 0.131 -0.131 0.169 -0.175 0.002
2 -0.002 -0.920 0.000 -0.016 -0.000 -0.016 -0.000 -0.007 -0.000
0.002 -0.000 -0.098 0.000 -0.000 -0.000 -0.014 0.000 0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 8 : 58.76 [%]
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 8, mband: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 200, }
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 5.1315000 5.1315000 G(1)= -0.0974374 0.0974374 0.0974374
R(2)= 5.1315000 0.0000000 5.1315000 G(2)= 0.0974374 -0.0974374 0.0974374
R(3)= 5.1315000 5.1315000 0.0000000 G(3)= 0.0974374 0.0974374 -0.0974374
Unit cell volume ucvol= 2.7024832E+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 : 8
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375
5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500
6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750
7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375
Together with 48 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 8
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375
5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500
6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750
7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375
Together with 48 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 20x 20x 20
total number of points = 8000
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.029602
r_s = 2.0054
omega_plasma = 16.5966 [eV]
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 2.5213 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 0.6087 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.5000 0.5000 0.0000
SIGMA fundamental parameters:
PLASMON POLE MODEL 1
number of plane-waves for SigmaX 89
number of plane-waves for SigmaC and W 51
number of plane-waves for wavefunctions 181
number of bands 30
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 8
number of q-points in IBZ 8
number of symmetry operations 48
number of k-points in BZ 64
number of q-points in BZ 64
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 51
dimension of the eps^-1 matrix used 51
number of plane-waves for wavefunctions 181
number of bands 16
number of q-points in IBZ 8
number of frequencies 9
number of real frequencies 5
number of imag frequencies 4
matrix elements of self-energy operator (all in [eV])
Perturbative Calculation
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 2.521
QP_gap : 3.097
Delta_QP_KS: 0.575
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
4 5.850 -11.214 -12.500 1.515 0.778 -0.285 -11.036 0.178 6.027
5 8.371 -10.022 -5.651 -3.401 0.777 -0.287 -9.268 0.753 9.124
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 3.519
QP_gap : 4.143
Delta_QP_KS: 0.624
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
4 2.939 -10.534 -12.918 2.471 0.757 -0.322 -10.469 0.066 3.004
5 6.458 -9.062 -5.077 -3.115 0.793 -0.261 -8.372 0.690 7.148
...
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 8, mband: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 200, }
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: 2, }
...
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 5.1315000 5.1315000 G(1)= -0.0974374 0.0974374 0.0974374
R(2)= 5.1315000 0.0000000 5.1315000 G(2)= 0.0974374 -0.0974374 0.0974374
R(3)= 5.1315000 5.1315000 0.0000000 G(3)= 0.0974374 0.0974374 -0.0974374
Unit cell volume ucvol= 2.7024832E+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 : 8
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375
5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500
6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750
7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375
Together with 48 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 8
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375
5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500
6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750
7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375
Together with 48 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 20x 20x 20
total number of points = 8000
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.029602
r_s = 2.0054
omega_plasma = 16.5966 [eV]
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 2.5213 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 0.6087 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.5000 0.5000 0.0000
SIGMA fundamental parameters:
CONTOUR DEFORMATION
number of plane-waves for SigmaX 89
number of plane-waves for SigmaC and W 51
number of plane-waves for wavefunctions 181
number of bands 30
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 8
number of q-points in IBZ 8
number of symmetry operations 48
number of k-points in BZ 64
number of q-points in BZ 64
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 51
dimension of the eps^-1 matrix used 51
number of plane-waves for wavefunctions 181
number of bands 16
number of q-points in IBZ 8
number of frequencies 9
number of real frequencies 5
number of imag frequencies 4
matrix elements of self-energy operator (all in [eV])
Perturbative Calculation
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 2.521
QP_gap : 3.119
Delta_QP_KS: 0.598
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
4 5.850 -11.214 -12.500 1.483 0.786 -0.272 -11.059 0.155 6.004
4 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
5 8.371 -10.022 -5.651 -3.417 0.789 -0.268 -9.269 0.752 9.123
5 0.000 0.000 0.000 -0.006 0.000 0.000 -0.005 -0.005 -0.005
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 3.519
QP_gap : 4.175
Delta_QP_KS: 0.656
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
4 2.939 -10.534 -12.918 2.417 0.782 -0.279 -10.508 0.026 2.965
4 0.000 0.000 0.000 0.034 0.000 0.000 0.027 0.027 0.027
5 6.458 -9.062 -5.077 -3.135 0.802 -0.247 -8.380 0.682 7.140
5 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
...
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0263000000E+01 1.0263000000E+01 1.0263000000E+01 Bohr
amu 2.80855000E+01
awtr1 1
awtr2 0
awtr3 1
awtr4 1
bdgw3 4 5 4 5
bdgw4 4 5 4 5
ecut 6.00000000E+00 Hartree
ecuteps 2.10000000E+00 Hartree
ecutsigx 3.56069426E+00 Hartree
ecutwfn 6.00000000E+00 Hartree
enunit 2
etotal1 -8.8581701421E+00
etotal2 0.0000000000E+00
etotal3 0.0000000000E+00
etotal4 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
- fftalg 512
freqremax1 0.00000000E+00 Hartree
freqremax2 1.00000000E+00 Hartree
freqremax3 0.00000000E+00 Hartree
freqremax4 0.00000000E+00 Hartree
getscr1 0
getscr2 0
getscr3 2
getscr4 2
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
gwcalctyp1 0
gwcalctyp2 2
gwcalctyp3 0
gwcalctyp4 2
- gwpara 1
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 3
gw_icutcoul4 3
istwfk 1 0 1 0 0 0 1 0
jdtset 1 2 3 4
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kptgw3 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kptgw4 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.90281476E+01
P mkmem 8
natom 2
nband1 35
nband2 16
nband3 30
nband4 30
nbdbuf1 5
nbdbuf2 0
nbdbuf3 0
nbdbuf4 0
ndtset 4
nfreqim1 -1
nfreqim2 4
nfreqim3 -1
nfreqim4 -1
nfreqre1 -1
nfreqre2 5
nfreqre3 -1
nfreqre4 -1
ngfft 18 18 18
nkpt 8
nkptgw1 0
nkptgw2 0
nkptgw3 2
nkptgw4 2
npweps1 0
npweps2 51
npweps3 51
npweps4 51
npwsigx1 0
npwsigx2 89
npwsigx3 89
npwsigx4 89
npwwfn1 0
npwwfn2 181
npwwfn3 181
npwwfn4 181
nstep 100
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
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
optdriver1 0
optdriver2 3
optdriver3 4
optdriver4 4
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 227
strten1 9.9171369368E-05 9.9171369368E-05 9.9171369368E-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
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-10
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
typat 1 1
wtk 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3577364229E+00 1.3577364229E+00 1.3577364229E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5657500000E+00 2.5657500000E+00 2.5657500000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
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