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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_t37-t38-t39/t37.abi
- output file -> t37.abo
- root for input files -> t37i
- root for output files -> t37o
DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 20 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 8
mpw = 332 nfft = 8000 nkpt = 8
================================================================================
P This job should need less than 3.660 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.407 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 1
lnmax = 1 mgfft = 20 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 50 mffmem = 1 mkmem = 8
mpw = 332 nfft = 8000 nkpt = 8
================================================================================
P This job should need less than 4.415 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 2.028 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 3 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 20 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 50 mffmem = 1 mkmem = 8
mpw = 332 nfft = 8000 nkpt = 8
================================================================================
P This job should need less than 5.392 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 2.028 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 4 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 20 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 50 mffmem = 1 mkmem = 8
mpw = 332 nfft = 8000 nkpt = 8
================================================================================
P This job should need less than 5.392 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 2.028 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 7.7034756000E+00 7.7034756000E+00 7.7034756000E+00 Bohr
amu 6.94100000E+00 1.89984032E+01
ecut 1.50000000E+01 Hartree
ecuteps 3.00000000E+00 Hartree
ecutwfn 1.50000000E+01 Hartree
- fftalg 512
freqremax1 0.00000000E+00 Hartree
freqremax2 0.00000000E+00 Hartree
freqremax3 7.34986508E-01 Hartree
freqremax4 1.13922909E+00 Hartree
freqremin1 0.00000000E+00 Hartree
freqremin2 0.00000000E+00 Hartree
freqremin3 0.00000000E+00 Hartree
freqremin4 7.71735833E-01 Hartree
getden1 0
getden2 1
getden3 0
getden4 0
getwfk1 0
getwfk2 0
getwfk3 2
getwfk4 2
gwcalctyp 2
iscf1 7
iscf2 -2
iscf3 7
iscf4 7
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
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.17887193E+01
P mkmem 8
natom 2
nband1 10
nband2 50
nband3 50
nband4 50
nbdbuf1 0
nbdbuf2 4
nbdbuf3 0
nbdbuf4 0
ndtset 4
nfreqim1 -1
nfreqim2 -1
nfreqim3 5
nfreqim4 0
nfreqre1 -1
nfreqre2 -1
nfreqre3 21
nfreqre4 11
ngfft 20 20 20
nkpt 8
nomegasf 250
npweps1 0
npweps2 0
npweps3 27
npweps4 27
npwwfn1 0
npwwfn2 0
npwwfn3 331
npwwfn4 331
nstep 50
nsym 48
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 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
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 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 0
optdriver3 3
optdriver4 3
prtsuscep 1
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 225
spmeth 1
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
tolvrs1 1.00000000E-12
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolvrs4 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-12
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
typat 1 2
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
-2.0382518572E+00 -4.3552371229E-18 4.3552371229E-18
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-3.8517378000E+00 -8.2302054061E-18 8.2302054061E-18
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 -5.0000000000E-01 -5.0000000000E-01
znucl 3.00000 9.00000
================================================================================
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: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 332, }
cutoff_energies: {ecut: 15.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8517378 3.8517378 G(1)= -0.1298115 0.1298115 0.1298115
R(2)= 3.8517378 0.0000000 3.8517378 G(2)= 0.1298115 -0.1298115 0.1298115
R(3)= 3.8517378 3.8517378 0.0000000 G(3)= 0.1298115 0.1298115 -0.1298115
Unit cell volume ucvol= 1.1428787E+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)= 15.000 => boxcut(ratio)= 2.10595
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/03-Li.psp
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/03-Li.psp
- Troullier-Martins psp for element Li Thu Oct 27 17:29:06 EDT 1994
- 3.00000 1.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 2.534 6.726 1 2.4315963 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 3.283 5.836 0 2.4315963 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.44451305764117 0.01373030920382 0.17502673260160 rchrg,fchrg,qchrg
pspatm : epsatm= -1.77437869
--- l ekb(1:nproj) -->
0 1.242797
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/09-F.psp
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/09-F.psp
- Troullier-Martins psp for element F Thu Oct 27 17:30:08 EDT 1994
- 9.00000 7.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 6.771 17.439 1 1.3876018 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 24.372 32.350 0 1.3876018 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.49406148701180 6.36128955091623 0.66947621353748 rchrg,fchrg,qchrg
pspatm : epsatm= 1.80528525
--- l ekb(1:nproj) -->
0 6.310228
pspatm: atomic psp has been read and splines computed
2.47252491E-01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 315.297 315.241
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -22.954208759529 -2.295E+01 1.491E-02 1.169E+03
ETOT 2 -23.567461205903 -6.133E-01 3.298E-03 7.348E+02
ETOT 3 -24.304999714510 -7.375E-01 2.969E-02 1.431E+01
ETOT 4 -24.318358476158 -1.336E-02 8.614E-04 1.084E+00
ETOT 5 -24.319188423824 -8.299E-04 1.770E-03 4.138E-02
ETOT 6 -24.319232011672 -4.359E-05 4.656E-04 6.118E-04
ETOT 7 -24.319232505647 -4.940E-07 7.161E-05 2.454E-05
ETOT 8 -24.319232531453 -2.581E-08 4.607E-05 1.397E-08
ETOT 9 -24.319232531458 -4.665E-12 5.052E-05 9.185E-09
ETOT 10 -24.319232531469 -1.075E-11 1.229E-04 1.955E-10
ETOT 11 -24.319232531469 -8.811E-13 1.502E-04 4.048E-13
At SCF step 11 vres2 = 4.05E-13 < tolvrs= 1.00E-12 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.32152846E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.32152846E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.32152846E-02 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8517378, 3.8517378, ]
- [ 3.8517378, 0.0000000, 3.8517378, ]
- [ 3.8517378, 3.8517378, 0.0000000, ]
lattice_lengths: [ 5.44718, 5.44718, 5.44718, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1428787E+02
convergence: {deltae: -8.811E-13, res2: 4.048E-13, residm: 1.502E-04, diffor: null, }
etotal : -2.43192325E+01
entropy : 0.00000000E+00
fermie : 3.17585704E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.32152846E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.32152846E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.32152846E-02, ]
pressure_GPa: -3.8881E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Li]
- [ 5.0000E-01, -5.0000E-01, -5.0000E-01, F]
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 0.36711974
2 2.00000 6.87362091
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.853E-07; max= 15.023E-05
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 -0.500000000000 -0.500000000000
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 -2.03825185722459 -0.00000000000000 0.00000000000000
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= 7.703475600000 7.703475600000 7.703475600000 bohr
= 4.076503714449 4.076503714449 4.076503714449 angstroms
prteigrs : about to open file t37o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.03176 Average Vxc (hartree)= -0.37187
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.87242 0.01674 0.01674 0.01674 0.27807 0.85458 0.85458 0.86049
0.86313 0.86313
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 : 1.45104496541716E+01
hartree : 7.29592560329846E+00
xc : -5.53941820118154E+00
Ewald energy : -1.58694189992342E+01
psp_core : 2.16341846703186E-03
local_psp : -2.80221837193366E+01
non_local_psp : 3.30324971234584E+00
total_energy : -2.43192325314694E+01
total_energy_eV : -6.61759971594414E+02
band_energy : -1.81477043581632E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.32152846E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.32152846E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.32152846E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.8881E+02 GPa]
- sigma(1 1)= 3.88807032E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.88807032E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.88807032E+02 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: 50, nsppol: 1, nspinor: 1, nspden: 1, mpw: 332, }
cutoff_energies: {ecut: 15.0, 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: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN 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)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8517378 3.8517378 G(1)= -0.1298115 0.1298115 0.1298115
R(2)= 3.8517378 0.0000000 3.8517378 G(2)= 0.1298115 -0.1298115 0.1298115
R(3)= 3.8517378 3.8517378 0.0000000 G(3)= 0.1298115 0.1298115 -0.1298115
Unit cell volume ucvol= 1.1428787E+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)= 15.000 => boxcut(ratio)= 2.10595
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file t37o_DS2_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
9.37E-14 1.05E-13 6.92E-13 5.51E-13 3.27E-14 2.65E-13 3.14E-13 2.69E-13
6.25E-14 9.33E-14 2.22E-13 5.67E-14 1.06E-13 7.61E-14 3.52E-14 2.65E-13
5.52E-14 3.34E-13 3.32E-14 9.65E-14 6.55E-13 2.81E-13 4.16E-13 5.94E-13
1.04E-13 4.20E-13 4.05E-13 4.65E-13 1.74E-13 2.14E-13 2.87E-13 1.62E-13
2.33E-13 7.50E-13 9.66E-13 6.28E-13 8.65E-13 9.23E-13 9.19E-13 7.20E-13
9.34E-13 9.86E-13 5.76E-13 5.23E-13 8.57E-13 7.70E-13 1.28E-11 4.17E-11
1.48E-06 2.26E-10
-8.7242E-01 1.6737E-02 1.6737E-02 1.6737E-02 2.7807E-01 8.5458E-01
8.5458E-01 8.5458E-01 8.6313E-01 8.6313E-01 8.6313E-01 9.7104E-01
1.1192E+00 1.1192E+00 1.4616E+00 1.6777E+00 1.6777E+00 1.6777E+00
2.2006E+00 2.3112E+00 2.3112E+00 2.3112E+00 2.4517E+00 2.4517E+00
2.4814E+00 2.4814E+00 2.4814E+00 2.6318E+00 2.6318E+00 2.6318E+00
2.9446E+00 3.0026E+00 3.0026E+00 3.2362E+00 3.2362E+00 3.2362E+00
3.4088E+00 3.4088E+00 3.4088E+00 3.4579E+00 3.4579E+00 3.4579E+00
3.5013E+00 3.5013E+00 3.5013E+00 3.5201E+00 3.5901E+00 3.5901E+00
3.5901E+00 3.6117E+00
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8517378, 3.8517378, ]
- [ 3.8517378, 0.0000000, 3.8517378, ]
- [ 3.8517378, 3.8517378, 0.0000000, ]
lattice_lengths: [ 5.44718, 5.44718, 5.44718, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1428787E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.969E-13, diffor: 0.000E+00, }
etotal : -2.43192325E+01
entropy : 0.00000000E+00
fermie : 3.17585704E-02
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Li]
- [ 5.0000E-01, -5.0000E-01, -5.0000E-01, F]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.36711974
2 2.00000 6.87362091
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.737E-14; max= 99.693E-14
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 -0.500000000000 -0.500000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 -2.03825185722459 -0.00000000000000 0.00000000000000
length scales= 7.703475600000 7.703475600000 7.703475600000 bohr
= 4.076503714449 4.076503714449 4.076503714449 angstroms
prteigrs : about to open file t37o_DS2_EIG
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 50, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.87242 0.01674 0.01674 0.01674 0.27807 0.85458 0.85458 0.85458
0.86313 0.86313 0.86313 0.97104 1.11915 1.11915 1.46164 1.67768
1.67768 1.67768 2.20062 2.31116 2.31116 2.31116 2.45173 2.45173
2.48141 2.48141 2.48141 2.63180 2.63180 2.63180 2.94459 3.00258
3.00258 3.23619 3.23619 3.23619 3.40884 3.40884 3.40884 3.45792
3.45792 3.45792 3.50131 3.50131 3.50131 3.52011 3.59010 3.59010
3.59011 3.61172
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== 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: 50, nsppol: 1, nspinor: 1, nspden: 1, mpw: 332, }
cutoff_energies: {ecut: 15.0, 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 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)
SCREENING: Calculation of the susceptibility and dielectric matrices
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8517378 3.8517378 G(1)= -0.1298115 0.1298115 0.1298115
R(2)= 3.8517378 0.0000000 3.8517378 G(2)= 0.1298115 -0.1298115 0.1298115
R(3)= 3.8517378 3.8517378 0.0000000 G(3)= 0.1298115 0.1298115 -0.1298115
Unit cell volume ucvol= 1.1428787E+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 = 15x 15x 15
total number of points = 3375
- screening: taking advantage of time-reversal symmetry
- Maximum band index for partially occupied states nbvw = 4
- Remaining bands to be divided among processors nbcw = 46
- Number of bands treated by each node ~46
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.069999
r_s = 1.5052
omega_plasma = 25.5212 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 1.000000E+00 0.000000E+00
3 2.000000E+00 0.000000E+00
4 3.000000E+00 0.000000E+00
5 4.000000E+00 0.000000E+00
6 5.000000E+00 0.000000E+00
7 6.000000E+00 0.000000E+00
8 7.000000E+00 0.000000E+00
9 8.000000E+00 0.000000E+00
10 9.000000E+00 0.000000E+00
11 1.000000E+01 0.000000E+00
12 1.100000E+01 0.000000E+00
13 1.200000E+01 0.000000E+00
14 1.300000E+01 0.000000E+00
15 1.400000E+01 0.000000E+00
16 1.500000E+01 0.000000E+00
17 1.600000E+01 0.000000E+00
18 1.700000E+01 0.000000E+00
19 1.800000E+01 0.000000E+00
20 1.900000E+01 0.000000E+00
21 2.000000E+01 0.000000E+00
22 0.000000E+00 4.997053E+00
23 0.000000E+00 1.292938E+01
24 0.000000E+00 2.552116E+01
25 0.000000E+00 4.550938E+01
26 0.000000E+00 7.723868E+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 -5.533 -0.379 -1.168 -1.984 -1.168 -1.984 -1.168 -1.985
-0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 2 th omega 1.0000 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 -5.544 -0.382 -1.174 -1.990 -1.174 -1.990 -1.173 -1.991
-0.000 -0.022 -0.004 -0.008 -0.010 -0.008 -0.010 -0.008 -0.010
chi0(G,G') at the 3 th omega 2.0000 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 -5.577 -0.392 -1.190 -2.008 -1.190 -2.008 -1.190 -2.009
-0.000 -0.022 -0.005 -0.009 -0.011 -0.009 -0.011 -0.009 -0.011
chi0(G,G') at the 4 th omega 3.0000 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 -5.634 -0.410 -1.218 -2.040 -1.218 -2.040 -1.218 -2.040
-0.000 -0.024 -0.005 -0.009 -0.011 -0.009 -0.011 -0.009 -0.011
chi0(G,G') at the 5 th omega 4.0000 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 -5.719 -0.436 -1.261 -2.086 -1.261 -2.086 -1.261 -2.086
-0.000 -0.025 -0.006 -0.010 -0.012 -0.010 -0.012 -0.010 -0.012
chi0(G,G') at the 6 th omega 5.0000 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 -5.836 -0.474 -1.321 -2.151 -1.321 -2.151 -1.320 -2.151
-0.000 -0.028 -0.007 -0.012 -0.014 -0.012 -0.014 -0.012 -0.014
chi0(G,G') at the 7 th omega 6.0000 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 -5.995 -0.525 -1.403 -2.241 -1.403 -2.241 -1.403 -2.241
-0.000 -0.032 -0.008 -0.014 -0.016 -0.014 -0.016 -0.014 -0.016
chi0(G,G') at the 8 th omega 7.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
-0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
2 -0.000 -6.215 -0.595 -1.518 -2.366 -1.518 -2.366 -1.518 -2.366
-0.000 -0.045 -0.004 -0.015 -0.022 -0.015 -0.022 -0.015 -0.022
chi0(G,G') at the 9 th omega 8.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
-0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
2 -0.000 -6.534 -0.701 -1.689 -2.552 -1.689 -2.552 -1.689 -2.552
-0.000 -0.099 0.029 -0.009 -0.043 -0.009 -0.043 -0.009 -0.043
chi0(G,G') at the 10 th omega 9.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
-0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
2 -0.000 -7.003 -1.007 -2.061 -2.875 -2.061 -2.875 -2.060 -2.875
-0.000 -0.152 0.001 -0.051 -0.082 -0.051 -0.082 -0.051 -0.082
chi0(G,G') at the 11 th omega 10.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
-0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
2 -0.000 -7.166 -0.879 -1.959 -2.870 -1.959 -2.870 -1.959 -2.871
-0.000 -0.723 -0.320 -0.491 -0.495 -0.491 -0.495 -0.491 -0.495
chi0(G,G') at the 12 th omega 11.0000 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 -8.208 -1.867 -3.005 -3.680 -3.005 -3.680 -3.005 -3.680
-0.000 -0.862 -0.582 -0.676 -0.713 -0.676 -0.713 -0.676 -0.713
chi0(G,G') at the 13 th omega 12.0000 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 -8.659 -1.853 -2.938 -4.019 -2.938 -4.019 -2.937 -4.020
-0.000 -1.968 -0.883 -1.345 -0.990 -1.345 -0.990 -1.345 -0.990
chi0(G,G') at the 14 th omega 13.0000 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 -5.373 1.044 -0.313 -1.172 -0.313 -1.172 -0.312 -1.172
-0.000 -3.991 -3.511 -3.365 -3.330 -3.365 -3.330 -3.365 -3.330
chi0(G,G') at the 15 th omega 14.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
-0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
2 -0.000 -7.870 -0.298 -1.984 -2.793 -1.984 -2.793 -1.983 -2.794
-0.000 -1.811 -0.975 -1.629 -0.928 -1.629 -0.928 -1.629 -0.928
No. of calculated frequencies > 15, stop printing
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 2.3581
dielectric constant without local fields = 2.5136
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 73.49 [%]
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
0.424 -0.020 0.020 0.061 -0.061 -0.061 0.061 0.020 -0.020
-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
0.424 -0.020 0.020 0.061 -0.061 -0.061 0.061 0.020 -0.020
-0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
Upper and lower wings at the 2 th omega 1.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.422 -0.020 0.020 0.061 -0.061 -0.061 0.061 0.020 -0.020
-0.002 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
0.422 -0.020 0.020 0.061 -0.061 -0.061 0.061 0.020 -0.020
-0.002 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 2.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.417 -0.020 0.020 0.061 -0.061 -0.061 0.061 0.020 -0.020
-0.002 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
0.417 -0.020 0.020 0.061 -0.061 -0.061 0.061 0.020 -0.020
-0.002 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
Upper and lower wings at the 4 th omega 3.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.407 -0.020 0.020 0.061 -0.061 -0.061 0.061 0.020 -0.020
-0.002 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
0.407 -0.020 0.020 0.061 -0.061 -0.061 0.061 0.020 -0.020
-0.002 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
Upper and lower wings at the 5 th omega 4.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.391 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
-0.003 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
0.391 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
-0.003 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
Upper and lower wings at the 6 th omega 5.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.368 -0.019 0.019 0.058 -0.058 -0.058 0.058 0.019 -0.019
-0.004 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
0.368 -0.019 0.019 0.058 -0.058 -0.058 0.058 0.019 -0.019
-0.004 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
Upper and lower wings at the 7 th omega 6.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.329 -0.018 0.018 0.055 -0.055 -0.055 0.055 0.018 -0.018
-0.006 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
0.329 -0.018 0.018 0.055 -0.055 -0.055 0.055 0.018 -0.018
-0.006 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
Upper and lower wings at the 8 th omega 7.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.262 -0.017 0.017 0.050 -0.050 -0.050 0.050 0.017 -0.017
-0.060 0.002 -0.002 -0.007 0.007 0.007 -0.007 -0.002 0.002
1 2 3 4 5 6 7 8 9
0.262 -0.017 0.017 0.050 -0.050 -0.050 0.050 0.017 -0.017
-0.060 0.002 -0.002 -0.007 0.007 0.007 -0.007 -0.002 0.002
Upper and lower wings at the 9 th omega 8.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.184 -0.014 0.014 0.043 -0.043 -0.043 0.043 0.014 -0.014
-0.093 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
0.184 -0.014 0.014 0.043 -0.043 -0.043 0.043 0.014 -0.014
-0.093 0.003 -0.003 -0.010 0.010 0.010 -0.010 -0.003 0.003
Upper and lower wings at the 10 th omega 9.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.228 -0.017 0.017 0.051 -0.051 -0.051 0.051 0.017 -0.017
-0.235 0.009 -0.009 -0.028 0.028 0.028 -0.028 -0.009 0.009
1 2 3 4 5 6 7 8 9
0.228 -0.017 0.017 0.051 -0.051 -0.051 0.051 0.017 -0.017
-0.235 0.009 -0.009 -0.028 0.028 0.028 -0.028 -0.009 0.009
Upper and lower wings at the 11 th omega 10.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.240 -0.021 0.021 0.063 -0.063 -0.063 0.063 0.021 -0.021
-0.182 0.007 -0.007 -0.020 0.020 0.020 -0.020 -0.007 0.007
1 2 3 4 5 6 7 8 9
0.240 -0.021 0.021 0.063 -0.063 -0.063 0.063 0.021 -0.021
-0.182 0.007 -0.007 -0.020 0.020 0.020 -0.020 -0.007 0.007
Upper and lower wings at the 12 th omega 11.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.209 -0.020 0.020 0.059 -0.059 -0.059 0.059 0.020 -0.020
-0.588 0.020 -0.020 -0.061 0.061 0.061 -0.061 -0.020 0.020
1 2 3 4 5 6 7 8 9
0.209 -0.020 0.020 0.059 -0.059 -0.059 0.059 0.020 -0.020
-0.588 0.020 -0.020 -0.061 0.061 0.061 -0.061 -0.020 0.020
Upper and lower wings at the 13 th omega 12.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.258 -0.024 0.024 0.071 -0.071 -0.071 0.071 0.024 -0.024
-0.191 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
0.258 -0.024 0.024 0.071 -0.071 -0.071 0.071 0.024 -0.024
-0.191 0.006 -0.006 -0.018 0.018 0.018 -0.018 -0.006 0.006
Upper and lower wings at the 14 th omega 13.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.081 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
-1.127 0.033 -0.033 -0.099 0.099 0.099 -0.099 -0.033 0.033
1 2 3 4 5 6 7 8 9
0.081 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
-1.127 0.033 -0.033 -0.099 0.099 0.099 -0.099 -0.033 0.033
Upper and lower wings at the 15 th omega 14.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.691 -0.038 0.038 0.115 -0.115 -0.115 0.115 0.038 -0.038
-0.093 0.004 -0.004 -0.013 0.013 0.013 -0.013 -0.004 0.004
1 2 3 4 5 6 7 8 9
0.691 -0.038 0.038 0.115 -0.115 -0.115 0.115 0.038 -0.038
-0.093 0.004 -0.004 -0.013 0.013 0.013 -0.013 -0.004 0.004
Upper and lower wings at the 16 th omega 15.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.417 -0.034 0.034 0.101 -0.101 -0.101 0.101 0.034 -0.034
-0.083 0.004 -0.004 -0.012 0.012 0.012 -0.012 -0.004 0.004
1 2 3 4 5 6 7 8 9
0.417 -0.034 0.034 0.101 -0.101 -0.101 0.101 0.034 -0.034
-0.083 0.004 -0.004 -0.012 0.012 0.012 -0.012 -0.004 0.004
Upper and lower wings at the 17 th omega 16.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.250 -0.031 0.031 0.093 -0.093 -0.093 0.093 0.031 -0.031
-0.196 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
0.250 -0.031 0.031 0.093 -0.093 -0.093 0.093 0.031 -0.031
-0.196 0.006 -0.006 -0.017 0.017 0.017 -0.017 -0.006 0.006
Upper and lower wings at the 18 th omega 17.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.366 -0.040 0.040 0.121 -0.121 -0.121 0.121 0.040 -0.040
-0.382 0.020 -0.020 -0.061 0.061 0.061 -0.061 -0.020 0.020
1 2 3 4 5 6 7 8 9
0.366 -0.040 0.040 0.121 -0.121 -0.121 0.121 0.040 -0.040
-0.382 0.020 -0.020 -0.061 0.061 0.061 -0.061 -0.020 0.020
Upper and lower wings at the 19 th omega 18.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.216 -0.048 0.048 0.145 -0.145 -0.145 0.145 0.048 -0.048
-0.297 0.013 -0.013 -0.040 0.040 0.040 -0.040 -0.013 0.013
1 2 3 4 5 6 7 8 9
0.216 -0.048 0.048 0.145 -0.145 -0.145 0.145 0.048 -0.048
-0.297 0.013 -0.013 -0.040 0.040 0.040 -0.040 -0.013 0.013
Upper and lower wings at the 20 th omega 19.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.191 -0.052 0.052 0.156 -0.156 -0.156 0.156 0.052 -0.052
-0.407 0.013 -0.013 -0.038 0.038 0.038 -0.038 -0.013 0.013
1 2 3 4 5 6 7 8 9
0.191 -0.052 0.052 0.156 -0.156 -0.156 0.156 0.052 -0.052
-0.407 0.013 -0.013 -0.038 0.038 0.038 -0.038 -0.013 0.013
Upper and lower wings at the 21 th omega 20.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.123 -0.073 0.073 0.219 -0.219 -0.219 0.219 0.073 -0.073
-0.367 0.009 -0.009 -0.026 0.026 0.026 -0.026 -0.009 0.009
1 2 3 4 5 6 7 8 9
0.123 -0.073 0.073 0.219 -0.219 -0.219 0.219 0.073 -0.073
-0.367 0.009 -0.009 -0.026 0.026 0.026 -0.026 -0.009 0.009
Upper and lower wings at the 22 th omega 0.0000 4.9971 [eV]
1 2 3 4 5 6 7 8 9
0.463 -0.021 0.021 0.063 -0.063 -0.063 0.063 0.021 -0.021
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
0.463 -0.021 0.021 0.063 -0.063 -0.063 0.063 0.021 -0.021
0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
Upper and lower wings at the 23 th omega 0.0000 12.9294 [eV]
1 2 3 4 5 6 7 8 9
0.584 -0.021 0.021 0.062 -0.062 -0.062 0.062 0.021 -0.021
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
0.584 -0.021 0.021 0.062 -0.062 -0.062 0.062 0.021 -0.021
0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
Upper and lower wings at the 24 th omega 0.0000 25.5212 [eV]
1 2 3 4 5 6 7 8 9
0.735 -0.017 0.017 0.052 -0.052 -0.052 0.052 0.017 -0.017
-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
0.735 -0.017 0.017 0.052 -0.052 -0.052 0.052 0.017 -0.017
-0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
Upper and lower wings at the 25 th omega 0.0000 45.5094 [eV]
1 2 3 4 5 6 7 8 9
0.855 -0.012 0.012 0.036 -0.036 -0.036 0.036 0.012 -0.012
-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
0.855 -0.012 0.012 0.036 -0.036 -0.036 0.036 0.012 -0.012
-0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
Upper and lower wings at the 26 th omega 0.0000 77.2387 [eV]
1 2 3 4 5 6 7 8 9
0.928 -0.007 0.007 0.021 -0.021 -0.021 0.021 0.007 -0.007
-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
0.928 -0.007 0.007 0.021 -0.021 -0.021 0.021 0.007 -0.007
-0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
--------------------------------------------------------------------------------
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 -1.384 1.022 -1.014 0.247 0.823 0.247 0.823 0.247 0.823
-0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000
2 1.022 -5.301 -0.386 -1.439 -2.224 -1.439 -2.224 -1.439 -2.224
0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 2 th omega 1.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.392 1.024 -1.017 0.250 0.827 0.250 0.827 0.250 0.827
-0.010 0.004 -0.005 0.003 0.005 0.003 0.005 0.003 0.005
2 1.024 -5.309 -0.389 -1.445 -2.230 -1.445 -2.230 -1.445 -2.230
0.004 -0.018 -0.004 -0.009 -0.010 -0.009 -0.010 -0.009 -0.010
chi0(G,G') at the 3 th omega 2.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.415 1.030 -1.026 0.257 0.837 0.257 0.837 0.257 0.837
-0.010 0.004 -0.005 0.003 0.005 0.003 0.005 0.003 0.005
2 1.030 -5.335 -0.400 -1.462 -2.246 -1.462 -2.246 -1.462 -2.247
0.004 -0.019 -0.005 -0.009 -0.010 -0.010 -0.011 -0.009 -0.010
chi0(G,G') at the 4 th omega 3.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.456 1.042 -1.042 0.270 0.855 0.270 0.855 0.270 0.855
-0.011 0.005 -0.006 0.003 0.006 0.003 0.006 0.003 0.006
2 1.042 -5.379 -0.419 -1.493 -2.276 -1.493 -2.276 -1.493 -2.276
0.005 -0.019 -0.005 -0.010 -0.011 -0.010 -0.011 -0.010 -0.011
chi0(G,G') at the 5 th omega 4.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.521 1.059 -1.066 0.291 0.883 0.291 0.883 0.291 0.883
-0.013 0.005 -0.006 0.004 0.006 0.004 0.006 0.004 0.006
2 1.059 -5.443 -0.448 -1.538 -2.319 -1.538 -2.319 -1.538 -2.320
0.005 -0.021 -0.006 -0.011 -0.012 -0.011 -0.012 -0.011 -0.012
chi0(G,G') at the 6 th omega 5.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.619 1.081 -1.100 0.323 0.925 0.323 0.925 0.323 0.925
-0.017 0.005 -0.007 0.005 0.008 0.005 0.008 0.005 0.008
2 1.081 -5.532 -0.490 -1.603 -2.380 -1.603 -2.380 -1.603 -2.380
0.005 -0.022 -0.007 -0.013 -0.013 -0.013 -0.013 -0.013 -0.013
chi0(G,G') at the 7 th omega 6.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.773 1.111 -1.151 0.374 0.988 0.374 0.988 0.374 0.988
-0.024 0.006 -0.009 0.007 0.010 0.008 0.010 0.007 0.010
2 1.111 -5.653 -0.551 -1.693 -2.464 -1.693 -2.464 -1.693 -2.464
0.006 -0.025 -0.009 -0.015 -0.016 -0.015 -0.016 -0.015 -0.015
chi0(G,G') at the 8 th omega 7.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.049 1.148 -1.236 0.463 1.091 0.463 1.091 0.463 1.091
-0.045 0.006 -0.015 0.014 0.016 0.014 0.016 0.014 0.016
2 1.148 -5.817 -0.643 -1.820 -2.580 -1.820 -2.580 -1.820 -2.580
0.006 -0.030 -0.014 -0.020 -0.019 -0.020 -0.019 -0.020 -0.019
chi0(G,G') at the 9 th omega 8.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.649 1.211 -1.367 0.678 1.326 0.678 1.326 0.678 1.326
-0.378 -0.047 -0.167 0.069 0.052 0.069 0.052 0.069 0.052
2 1.211 -6.054 -0.794 -2.020 -2.758 -2.020 -2.758 -2.020 -2.758
-0.047 -0.056 -0.061 -0.028 -0.030 -0.028 -0.030 -0.028 -0.030
chi0(G,G') at the 10 th omega 9.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.369 1.253 -1.536 0.525 1.182 0.525 1.182 0.525 1.182
-0.990 0.116 0.026 0.463 0.499 0.463 0.499 0.463 0.499
2 1.253 -6.393 -0.981 -2.303 -2.983 -2.303 -2.983 -2.303 -2.983
0.116 -0.089 -0.077 -0.119 -0.107 -0.119 -0.107 -0.119 -0.107
chi0(G,G') at the 11 th omega 10.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.585 1.273 -1.287 0.144 0.958 0.144 0.958 0.144 0.958
-3.095 -0.037 -0.885 0.944 0.898 0.944 0.898 0.944 0.898
2 1.273 -6.725 -1.163 -2.542 -3.154 -2.542 -3.154 -2.542 -3.154
-0.037 -0.638 -0.685 -0.659 -0.466 -0.659 -0.466 -0.659 -0.466
chi0(G,G') at the 12 th omega 11.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.162 2.032 -1.253 0.995 1.554 0.995 1.554 0.995 1.555
-1.919 0.294 -0.506 0.824 0.872 0.824 0.872 0.824 0.872
2 2.032 -7.022 -1.092 -3.002 -3.727 -3.002 -3.727 -3.002 -3.727
0.294 -0.676 -0.403 -0.821 -0.620 -0.822 -0.620 -0.821 -0.620
chi0(G,G') at the 13 th omega 12.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.322 0.903 -1.187 -0.867 0.170 -0.867 0.170 -0.867 0.170
-2.683 1.006 -0.059 1.597 1.523 1.597 1.523 1.597 1.523
2 0.903 -7.195 -1.725 -2.549 -3.305 -2.549 -3.305 -2.549 -3.305
1.006 -0.925 -0.782 -1.344 -1.278 -1.344 -1.278 -1.344 -1.278
chi0(G,G') at the 14 th omega 13.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.376 1.228 -1.725 -0.468 0.266 -0.468 0.266 -0.468 0.266
-0.781 -0.552 -0.819 -0.379 0.113 -0.379 0.113 -0.379 0.113
2 1.228 -7.578 -1.072 -2.773 -3.335 -2.773 -3.335 -2.772 -3.335
-0.552 -2.492 -2.802 -2.523 -1.677 -2.523 -1.677 -2.523 -1.677
chi0(G,G') at the 15 th omega 14.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.873 2.314 -0.303 0.588 1.564 0.588 1.564 0.588 1.564
-0.717 -0.018 -1.046 0.037 -0.163 0.037 -0.163 0.037 -0.163
2 2.314 -6.774 0.020 -1.839 -3.261 -1.839 -3.261 -1.839 -3.261
-0.018 -1.526 -1.275 -1.506 -0.957 -1.506 -0.957 -1.505 -0.957
No. of calculated frequencies > 15, stop printing
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 85.04 [%]
--------------------------------------------------------------------------------
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 -3.633 1.514 -1.379 1.167 1.641 1.167 1.641 1.167 1.642
-0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
2 1.514 -4.679 -0.359 -1.412 -2.149 -1.412 -2.149 -1.412 -2.150
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.001 0.000 -0.001
chi0(G,G') at the 2 th omega 1.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.646 1.516 -1.382 1.173 1.646 1.173 1.646 1.173 1.646
-0.020 0.005 -0.006 0.008 0.008 0.008 0.008 0.008 0.008
2 1.516 -4.686 -0.362 -1.416 -2.154 -1.416 -2.154 -1.416 -2.155
0.005 -0.015 -0.004 -0.008 -0.009 -0.008 -0.008 -0.008 -0.009
chi0(G,G') at the 3 th omega 2.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.686 1.521 -1.393 1.190 1.660 1.190 1.660 1.190 1.660
-0.021 0.005 -0.007 0.008 0.008 0.008 0.008 0.008 0.008
2 1.521 -4.707 -0.374 -1.431 -2.168 -1.431 -2.168 -1.431 -2.169
0.005 -0.015 -0.005 -0.008 -0.009 -0.008 -0.008 -0.008 -0.009
chi0(G,G') at the 4 th omega 3.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.756 1.530 -1.411 1.219 1.684 1.219 1.684 1.219 1.684
-0.023 0.005 -0.007 0.009 0.009 0.009 0.009 0.009 0.009
2 1.530 -4.743 -0.394 -1.457 -2.192 -1.457 -2.192 -1.457 -2.193
0.005 -0.016 -0.005 -0.009 -0.009 -0.009 -0.009 -0.008 -0.010
chi0(G,G') at the 5 th omega 4.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.860 1.543 -1.438 1.263 1.719 1.263 1.719 1.263 1.719
-0.025 0.005 -0.008 0.010 0.009 0.010 0.009 0.010 0.009
2 1.543 -4.797 -0.426 -1.495 -2.229 -1.495 -2.229 -1.495 -2.229
0.005 -0.017 -0.006 -0.010 -0.010 -0.010 -0.010 -0.009 -0.011
chi0(G,G') at the 6 th omega 5.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -4.010 1.559 -1.475 1.327 1.769 1.327 1.769 1.327 1.769
-0.029 0.005 -0.008 0.012 0.011 0.012 0.011 0.012 0.011
2 1.559 -4.873 -0.472 -1.549 -2.280 -1.549 -2.280 -1.549 -2.281
0.005 -0.019 -0.007 -0.011 -0.011 -0.011 -0.011 -0.011 -0.012
chi0(G,G') at the 7 th omega 6.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -4.219 1.577 -1.526 1.418 1.838 1.418 1.838 1.418 1.838
-0.036 0.005 -0.010 0.015 0.012 0.015 0.012 0.015 0.012
2 1.577 -4.977 -0.539 -1.625 -2.350 -1.625 -2.350 -1.625 -2.351
0.005 -0.021 -0.010 -0.013 -0.013 -0.013 -0.013 -0.013 -0.014
chi0(G,G') at the 8 th omega 7.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -4.522 1.596 -1.597 1.550 1.934 1.550 1.934 1.550 1.934
-0.047 0.005 -0.012 0.020 0.016 0.020 0.016 0.020 0.016
2 1.596 -5.123 -0.643 -1.734 -2.450 -1.734 -2.450 -1.734 -2.451
0.005 -0.026 -0.015 -0.017 -0.017 -0.017 -0.016 -0.017 -0.017
chi0(G,G') at the 9 th omega 8.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -4.995 1.608 -1.699 1.761 2.078 1.761 2.078 1.761 2.078
-0.071 0.003 -0.016 0.031 0.022 0.031 0.022 0.031 0.022
2 1.608 -5.348 -0.820 -1.905 -2.603 -1.905 -2.603 -1.905 -2.604
0.003 -0.038 -0.026 -0.027 -0.024 -0.027 -0.024 -0.026 -0.025
chi0(G,G') at the 10 th omega 9.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -5.949 1.579 -1.863 2.209 2.359 2.209 2.359 2.209 2.359
-0.237 0.012 -0.013 0.155 0.098 0.155 0.098 0.155 0.098
2 1.579 -5.820 -1.239 -2.291 -2.918 -2.291 -2.918 -2.291 -2.919
0.012 -0.196 -0.157 -0.200 -0.141 -0.201 -0.140 -0.200 -0.141
chi0(G,G') at the 11 th omega 10.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -6.206 1.638 -2.240 2.263 2.443 2.263 2.443 2.263 2.443
-1.663 -0.394 -0.199 0.589 0.287 0.589 0.287 0.589 0.287
2 1.638 -5.777 -1.228 -2.142 -2.895 -2.142 -2.895 -2.142 -2.896
-0.394 -0.631 -0.725 -0.376 -0.322 -0.376 -0.322 -0.376 -0.323
chi0(G,G') at the 12 th omega 11.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -6.821 2.243 -1.753 2.944 2.922 2.944 2.922 2.944 2.922
-4.192 -0.589 -1.034 2.010 1.043 2.010 1.043 2.010 1.043
2 2.243 -6.251 -1.430 -2.869 -3.457 -2.869 -3.457 -2.869 -3.458
-0.589 -1.300 -1.964 -0.902 -0.979 -0.902 -0.979 -0.902 -0.980
chi0(G,G') at the 13 th omega 12.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -6.590 2.155 -2.718 2.297 2.616 2.297 2.616 2.297 2.616
-5.321 -1.344 -1.734 1.608 0.472 1.608 0.472 1.608 0.472
2 2.155 -6.327 -1.135 -2.716 -3.149 -2.716 -3.149 -2.716 -3.150
-1.344 -1.654 -1.736 -0.771 -0.765 -0.771 -0.765 -0.771 -0.766
chi0(G,G') at the 14 th omega 13.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.468 3.361 -0.332 0.564 2.063 0.564 2.063 0.564 2.063
-4.824 0.199 -0.570 2.593 1.562 2.593 1.562 2.593 1.562
2 3.361 -4.347 1.336 -1.446 -2.292 -1.446 -2.292 -1.446 -2.293
0.199 -2.425 -2.357 -2.494 -1.926 -2.495 -1.925 -2.494 -1.926
chi0(G,G') at the 15 th omega 14.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -5.592 3.740 -0.449 2.860 3.836 2.860 3.836 2.860 3.836
-3.862 0.230 -1.981 1.730 0.509 1.730 0.509 1.730 0.509
2 3.740 -5.780 -0.328 -2.619 -3.365 -2.619 -3.365 -2.619 -3.366
0.230 -0.870 -0.873 -0.909 -0.723 -0.910 -0.722 -0.909 -0.723
No. of calculated frequencies > 15, stop printing
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 81.14 [%]
--------------------------------------------------------------------------------
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 -1.781 1.090 -0.020 -0.020 1.090 -0.020 1.090 1.090 -0.020
-0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
2 1.090 -5.453 -0.680 -1.303 -2.272 -1.303 -2.272 -1.597 -2.026
0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
chi0(G,G') at the 2 th omega 1.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.790 1.094 -0.018 -0.018 1.094 -0.018 1.094 1.094 -0.018
-0.012 0.006 0.002 0.002 0.006 0.002 0.006 0.006 0.002
2 1.094 -5.463 -0.685 -1.309 -2.278 -1.309 -2.278 -1.603 -2.032
0.006 -0.020 -0.006 -0.009 -0.011 -0.009 -0.011 -0.009 -0.010
chi0(G,G') at the 3 th omega 2.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.820 1.105 -0.012 -0.012 1.105 -0.012 1.105 1.105 -0.012
-0.013 0.006 0.002 0.002 0.006 0.002 0.006 0.006 0.002
2 1.105 -5.492 -0.700 -1.328 -2.296 -1.328 -2.296 -1.620 -2.051
0.006 -0.020 -0.007 -0.009 -0.011 -0.009 -0.011 -0.010 -0.011
chi0(G,G') at the 4 th omega 3.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.873 1.126 -0.001 -0.001 1.126 -0.001 1.126 1.126 -0.001
-0.015 0.006 0.002 0.002 0.006 0.002 0.007 0.007 0.002
2 1.126 -5.543 -0.727 -1.361 -2.328 -1.361 -2.328 -1.651 -2.083
0.007 -0.021 -0.008 -0.010 -0.012 -0.010 -0.012 -0.010 -0.011
chi0(G,G') at the 5 th omega 4.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.957 1.156 0.017 0.017 1.156 0.017 1.156 1.156 0.017
-0.017 0.007 0.003 0.003 0.007 0.003 0.007 0.007 0.003
2 1.156 -5.618 -0.769 -1.411 -2.375 -1.411 -2.375 -1.697 -2.132
0.007 -0.023 -0.009 -0.011 -0.013 -0.011 -0.013 -0.011 -0.012
chi0(G,G') at the 6 th omega 5.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.084 1.201 0.045 0.045 1.201 0.045 1.201 1.201 0.045
-0.022 0.009 0.004 0.004 0.009 0.004 0.009 0.009 0.004
2 1.201 -5.722 -0.830 -1.482 -2.441 -1.482 -2.442 -1.762 -2.200
0.009 -0.025 -0.011 -0.013 -0.014 -0.013 -0.014 -0.013 -0.014
chi0(G,G') at the 7 th omega 6.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.286 1.269 0.093 0.093 1.269 0.093 1.269 1.269 0.093
-0.032 0.011 0.007 0.007 0.011 0.007 0.011 0.011 0.007
2 1.269 -5.867 -0.920 -1.585 -2.535 -1.585 -2.535 -1.854 -2.294
0.011 -0.029 -0.014 -0.017 -0.017 -0.017 -0.017 -0.016 -0.017
chi0(G,G') at the 8 th omega 7.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.661 1.383 0.192 0.192 1.383 0.192 1.383 1.383 0.192
-0.062 0.019 0.016 0.016 0.019 0.016 0.019 0.019 0.016
2 1.383 -6.074 -1.067 -1.740 -2.672 -1.740 -2.672 -1.988 -2.429
0.019 -0.045 -0.046 -0.024 -0.023 -0.024 -0.023 -0.013 0.001
chi0(G,G') at the 9 th omega 8.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.552 1.622 0.453 0.453 1.622 0.453 1.622 1.622 0.453
-1.024 0.224 0.348 0.348 0.224 0.348 0.224 0.224 0.348
2 1.622 -6.393 -1.309 -2.014 -2.902 -2.014 -2.902 -2.229 -2.693
0.224 -0.157 -0.184 -0.169 -0.122 -0.169 -0.122 -0.126 -0.149
chi0(G,G') at the 10 th omega 9.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.265 1.618 0.195 0.195 1.618 0.195 1.618 1.618 0.195
-0.818 0.199 0.229 0.229 0.199 0.229 0.199 0.199 0.229
2 1.618 -6.698 -1.443 -2.194 -3.094 -2.194 -3.094 -2.412 -2.827
0.199 -0.151 -0.178 -0.135 -0.106 -0.135 -0.106 -0.097 -0.064
chi0(G,G') at the 11 th omega 10.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.665 1.639 0.172 0.172 1.639 0.172 1.639 1.639 0.172
-3.011 0.673 0.730 0.730 0.673 0.730 0.673 0.673 0.730
2 1.639 -7.079 -1.595 -2.503 -3.294 -2.503 -3.294 -2.719 -3.171
0.673 -0.688 -0.762 -0.678 -0.522 -0.678 -0.522 -0.517 -0.445
chi0(G,G') at the 12 th omega 11.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.501 1.541 -0.020 -0.020 1.541 -0.020 1.541 1.541 -0.020
-3.315 1.165 1.114 1.114 1.165 1.114 1.165 1.165 1.114
2 1.541 -7.351 -1.789 -2.696 -3.647 -2.696 -3.647 -2.906 -3.521
1.165 -1.253 -1.104 -1.228 -0.922 -1.228 -0.922 -1.103 -1.031
chi0(G,G') at the 13 th omega 12.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.176 1.091 -0.770 -0.770 1.091 -0.770 1.091 1.091 -0.770
-2.740 0.880 0.639 0.639 0.880 0.639 0.880 0.880 0.639
2 1.091 -7.537 -1.661 -2.624 -3.519 -2.624 -3.519 -2.845 -3.301
0.880 -2.006 -2.046 -2.004 -1.718 -2.004 -1.718 -1.719 -1.849
chi0(G,G') at the 14 th omega 13.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.370 0.920 -0.599 -0.599 0.920 -0.599 0.920 0.920 -0.599
-1.494 0.071 -0.332 -0.332 0.071 -0.332 0.071 0.071 -0.332
2 0.920 -6.620 -0.433 -1.565 -2.790 -1.565 -2.790 -2.088 -2.577
0.071 -1.644 -1.469 -1.660 -1.043 -1.660 -1.043 -1.381 -1.122
chi0(G,G') at the 15 th omega 14.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.670 2.102 0.235 0.235 2.102 0.235 2.102 2.102 0.235
-0.807 0.032 -0.200 -0.200 0.032 -0.200 0.032 0.032 -0.200
2 2.102 -8.214 -1.589 -2.735 -4.089 -2.735 -4.089 -3.205 -3.829
0.032 -1.824 -1.698 -1.948 -1.332 -1.948 -1.332 -1.595 -1.366
No. of calculated frequencies > 15, stop printing
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 84.05 [%]
--------------------------------------------------------------------------------
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 -3.563 1.580 -0.546 0.753 1.647 0.753 1.647 1.589 1.346
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
2 1.580 -4.891 -0.615 -1.390 -2.208 -1.390 -2.208 -1.532 -2.141
-0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 2 th omega 1.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.577 1.583 -0.546 0.758 1.652 0.758 1.652 1.595 1.351
-0.021 0.006 -0.001 0.006 0.008 0.006 0.008 0.009 0.009
2 1.583 -4.899 -0.620 -1.395 -2.213 -1.395 -2.213 -1.537 -2.146
0.006 -0.016 -0.006 -0.008 -0.009 -0.008 -0.009 -0.008 -0.009
chi0(G,G') at the 3 th omega 2.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.621 1.592 -0.544 0.774 1.665 0.774 1.665 1.612 1.370
-0.022 0.006 -0.001 0.007 0.008 0.007 0.008 0.009 0.009
2 1.592 -4.922 -0.635 -1.412 -2.228 -1.412 -2.228 -1.552 -2.162
0.006 -0.016 -0.006 -0.009 -0.010 -0.009 -0.010 -0.008 -0.009
chi0(G,G') at the 4 th omega 3.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.699 1.608 -0.540 0.802 1.689 0.802 1.689 1.642 1.402
-0.024 0.007 -0.001 0.008 0.009 0.008 0.009 0.010 0.010
2 1.608 -4.962 -0.661 -1.440 -2.255 -1.440 -2.255 -1.578 -2.189
0.007 -0.017 -0.007 -0.009 -0.010 -0.009 -0.010 -0.008 -0.010
chi0(G,G') at the 5 th omega 4.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.817 1.631 -0.533 0.845 1.725 0.845 1.725 1.687 1.451
-0.027 0.007 -0.000 0.009 0.009 0.009 0.009 0.011 0.011
2 1.631 -5.021 -0.702 -1.484 -2.294 -1.484 -2.294 -1.618 -2.231
0.007 -0.018 -0.008 -0.010 -0.011 -0.011 -0.011 -0.009 -0.011
chi0(G,G') at the 6 th omega 5.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.989 1.663 -0.520 0.908 1.776 0.908 1.776 1.752 1.523
-0.032 0.008 0.001 0.011 0.011 0.011 0.011 0.013 0.013
2 1.663 -5.104 -0.761 -1.545 -2.349 -1.545 -2.349 -1.673 -2.288
0.008 -0.020 -0.010 -0.012 -0.012 -0.012 -0.012 -0.011 -0.012
chi0(G,G') at the 7 th omega 6.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -4.240 1.706 -0.495 1.003 1.847 1.003 1.846 1.844 1.628
-0.041 0.009 0.003 0.014 0.013 0.014 0.013 0.016 0.017
2 1.706 -5.218 -0.850 -1.632 -2.425 -1.632 -2.425 -1.751 -2.369
0.009 -0.023 -0.014 -0.015 -0.014 -0.015 -0.015 -0.013 -0.015
chi0(G,G') at the 8 th omega 7.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -4.629 1.768 -0.435 1.153 1.949 1.153 1.949 1.980 1.793
-0.060 0.011 0.010 0.022 0.017 0.022 0.017 0.021 0.026
2 1.768 -5.383 -0.996 -1.757 -2.533 -1.757 -2.533 -1.864 -2.485
0.011 -0.030 -0.022 -0.019 -0.018 -0.020 -0.018 -0.017 -0.019
chi0(G,G') at the 9 th omega 8.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -5.353 1.874 -0.288 1.486 2.135 1.486 2.135 2.244 2.143
-0.207 0.060 0.192 0.090 0.044 0.090 0.044 0.046 0.116
2 1.874 -5.652 -1.260 -1.986 -2.710 -1.986 -2.710 -2.065 -2.692
0.060 -0.068 -0.131 -0.047 -0.033 -0.047 -0.034 -0.027 -0.057
chi0(G,G') at the 10 th omega 9.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -6.239 1.717 -0.686 1.627 2.266 1.627 2.266 2.411 2.238
-0.858 0.093 0.223 0.403 0.119 0.403 0.119 0.263 0.450
2 1.717 -5.929 -1.364 -2.118 -2.892 -2.118 -2.892 -2.273 -2.775
0.093 -0.363 -0.508 -0.230 -0.150 -0.230 -0.151 -0.254 -0.218
chi0(G,G') at the 11 th omega 10.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -7.314 2.169 -0.251 2.323 2.820 2.323 2.820 3.129 2.881
-2.612 0.043 0.739 0.917 0.409 0.917 0.409 0.561 0.776
2 2.169 -6.287 -1.735 -2.685 -3.352 -2.685 -3.352 -2.602 -3.254
0.043 -0.369 -0.399 -0.319 -0.212 -0.319 -0.212 -0.260 -0.239
chi0(G,G') at the 12 th omega 11.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -5.418 2.147 -1.045 1.499 2.386 1.499 2.386 2.841 2.292
-3.941 0.260 0.394 1.813 0.849 1.813 0.849 1.676 1.838
2 2.147 -6.482 -1.828 -2.672 -3.403 -2.672 -3.403 -2.691 -3.191
0.260 -0.952 -1.373 -1.081 -0.848 -1.081 -0.848 -1.050 -0.937
chi0(G,G') at the 13 th omega 12.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.026 2.469 -0.389 0.280 2.279 0.280 2.279 1.779 1.322
-5.333 0.637 1.526 2.695 1.873 2.695 1.873 2.168 2.509
2 2.469 -6.159 -0.811 -2.403 -3.132 -2.403 -3.132 -2.373 -3.203
0.637 -1.756 -2.122 -1.595 -1.510 -1.595 -1.510 -1.506 -1.254
chi0(G,G') at the 14 th omega 13.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -4.575 2.547 -1.480 0.720 2.238 0.720 2.238 2.452 1.672
-4.975 -0.152 -0.862 1.229 0.436 1.229 0.436 1.367 1.117
2 2.547 -6.426 -0.978 -2.669 -3.172 -2.669 -3.172 -2.440 -3.215
-0.152 -2.296 -2.340 -2.057 -1.554 -2.057 -1.554 -1.600 -1.280
chi0(G,G') at the 15 th omega 14.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.671 3.839 0.813 1.455 3.650 1.456 3.650 2.660 2.373
-2.758 0.499 0.189 1.153 0.789 1.153 0.789 1.422 1.298
2 3.839 -6.031 -0.520 -2.283 -3.364 -2.283 -3.364 -2.672 -3.697
0.499 -1.343 -1.335 -1.436 -1.073 -1.436 -1.073 -1.102 -0.985
No. of calculated frequencies > 15, stop printing
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 80.81 [%]
--------------------------------------------------------------------------------
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 -2.936 -0.451 1.462 1.249 1.249 1.249 1.249 1.462 -0.451
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
2 -0.451 -5.033 -0.639 -0.647 -1.660 -0.647 -1.660 -1.127 -0.399
-0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
chi0(G,G') at the 2 th omega 1.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.949 -0.451 1.466 1.254 1.254 1.254 1.254 1.465 -0.451
-0.019 -0.001 0.006 0.008 0.008 0.008 0.008 0.006 -0.001
2 -0.451 -5.048 -0.643 -0.653 -1.666 -0.653 -1.666 -1.132 -0.401
-0.001 -0.025 -0.006 -0.007 -0.010 -0.007 -0.010 -0.008 -0.004
chi0(G,G') at the 3 th omega 2.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.990 -0.449 1.476 1.271 1.271 1.271 1.271 1.476 -0.449
-0.020 -0.000 0.006 0.008 0.008 0.008 0.008 0.006 -0.000
2 -0.449 -5.095 -0.658 -0.668 -1.686 -0.668 -1.686 -1.147 -0.409
-0.000 -0.026 -0.007 -0.007 -0.010 -0.007 -0.010 -0.008 -0.004
chi0(G,G') at the 4 th omega 3.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.062 -0.445 1.493 1.301 1.301 1.301 1.301 1.493 -0.445
-0.021 -0.000 0.007 0.009 0.009 0.009 0.009 0.007 -0.000
2 -0.445 -5.176 -0.684 -0.696 -1.721 -0.696 -1.721 -1.174 -0.423
-0.000 -0.028 -0.007 -0.008 -0.011 -0.008 -0.011 -0.008 -0.004
chi0(G,G') at the 5 th omega 4.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.172 -0.439 1.518 1.347 1.347 1.347 1.347 1.518 -0.439
-0.024 0.000 0.007 0.010 0.010 0.010 0.010 0.007 0.000
2 -0.439 -5.297 -0.724 -0.739 -1.772 -0.739 -1.772 -1.213 -0.443
0.000 -0.031 -0.008 -0.009 -0.012 -0.009 -0.012 -0.009 -0.005
chi0(G,G') at the 6 th omega 5.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.334 -0.429 1.554 1.415 1.415 1.415 1.415 1.554 -0.429
-0.030 0.001 0.008 0.012 0.012 0.012 0.012 0.008 0.001
2 -0.429 -5.471 -0.782 -0.801 -1.847 -0.801 -1.847 -1.269 -0.470
0.001 -0.036 -0.010 -0.011 -0.014 -0.011 -0.014 -0.011 -0.005
chi0(G,G') at the 7 th omega 6.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.578 -0.410 1.603 1.515 1.515 1.515 1.515 1.603 -0.410
-0.039 0.002 0.009 0.016 0.016 0.016 0.016 0.009 0.002
2 -0.410 -5.718 -0.867 -0.890 -1.952 -0.890 -1.952 -1.345 -0.504
0.002 -0.044 -0.013 -0.014 -0.018 -0.014 -0.018 -0.013 -0.005
chi0(G,G') at the 8 th omega 7.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.973 -0.370 1.672 1.676 1.676 1.676 1.676 1.672 -0.370
-0.061 0.005 0.012 0.025 0.025 0.025 0.025 0.012 0.005
2 -0.370 -6.095 -1.000 -1.028 -2.108 -1.028 -2.108 -1.448 -0.537
0.005 -0.062 -0.020 -0.021 -0.024 -0.021 -0.024 -0.015 -0.003
chi0(G,G') at the 9 th omega 8.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -4.837 -0.237 1.788 2.035 2.035 2.035 2.035 1.788 -0.237
-0.287 0.118 0.048 0.156 0.156 0.156 0.156 0.048 0.118
2 -0.237 -6.753 -1.248 -1.295 -2.402 -1.295 -2.402 -1.602 -0.598
0.118 -0.320 -0.099 -0.121 -0.105 -0.121 -0.105 -0.006 0.066
chi0(G,G') at the 10 th omega 9.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -4.941 -0.398 1.849 1.936 1.936 1.936 1.936 1.849 -0.398
-1.622 0.020 0.019 0.488 0.488 0.488 0.488 0.019 0.020
2 -0.398 -7.435 -1.477 -1.427 -2.605 -1.427 -2.605 -1.781 -0.499
0.020 -0.642 -0.312 -0.171 -0.254 -0.171 -0.254 0.014 0.226
chi0(G,G') at the 11 th omega 10.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -6.024 0.216 2.435 2.985 2.985 2.985 2.985 2.435 0.216
-2.664 0.478 0.236 0.863 0.862 0.862 0.863 0.236 0.478
2 0.216 -7.936 -1.770 -2.154 -3.197 -2.154 -3.197 -2.595 -1.802
0.478 -1.512 -0.518 -0.561 -0.549 -0.561 -0.549 -0.096 0.384
chi0(G,G') at the 12 th omega 11.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -4.160 -0.283 2.199 2.056 2.056 2.056 2.056 2.199 -0.283
-4.078 -0.454 -0.407 1.139 1.139 1.139 1.139 -0.407 -0.454
2 -0.283 -7.598 -1.794 -1.891 -3.260 -1.891 -3.260 -2.636 -1.757
-0.454 -2.895 -1.222 -0.997 -0.713 -0.997 -0.713 -1.309 -0.833
chi0(G,G') at the 13 th omega 12.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.786 -0.840 2.047 1.347 1.347 1.347 1.347 2.046 -0.840
-4.852 1.061 1.118 2.667 2.667 2.667 2.667 1.118 1.061
2 -0.840 -7.841 -1.337 -1.458 -2.823 -1.458 -2.823 -2.405 -0.942
1.061 -5.186 -2.579 -2.995 -3.137 -2.995 -3.137 -2.035 -1.730
chi0(G,G') at the 14 th omega 13.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.669 -1.361 1.713 0.312 0.312 0.312 0.312 1.713 -1.361
-3.461 -0.091 0.150 0.935 0.935 0.935 0.935 0.150 -0.091
2 -1.361 -5.566 -0.419 -0.413 -1.568 -0.413 -1.568 -1.701 -1.000
-0.091 -3.785 -1.467 -1.450 -1.477 -1.450 -1.477 -1.707 -0.588
chi0(G,G') at the 15 th omega 14.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.375 0.070 3.265 2.472 2.472 2.472 2.472 3.265 0.070
-1.957 -0.867 -0.421 0.335 0.335 0.335 0.335 -0.421 -0.867
2 0.070 -8.535 -1.941 -2.275 -3.734 -2.275 -3.734 -3.087 -2.155
-0.867 -5.436 -2.243 -1.910 -1.391 -1.910 -1.391 -2.544 -1.421
No. of calculated frequencies > 15, stop printing
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 81.65 [%]
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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 -4.285 1.802 1.010 1.010 1.802 1.010 1.802 1.802 1.010
-0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
2 1.802 -4.961 -1.050 -1.368 -2.192 -1.368 -2.192 -1.466 -1.956
0.000 -0.000 0.000 0.000 -0.000 0.000 -0.001 -0.000 0.000
chi0(G,G') at the 2 th omega 1.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -4.300 1.806 1.016 1.016 1.806 1.016 1.806 1.806 1.016
-0.024 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.008
2 1.806 -4.969 -1.056 -1.374 -2.197 -1.374 -2.197 -1.470 -1.962
0.008 -0.016 -0.008 -0.009 -0.009 -0.009 -0.010 -0.007 -0.009
chi0(G,G') at the 3 th omega 2.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -4.346 1.818 1.034 1.034 1.819 1.034 1.819 1.819 1.034
-0.025 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.008
2 1.818 -4.994 -1.074 -1.392 -2.213 -1.392 -2.213 -1.483 -1.978
0.008 -0.017 -0.009 -0.009 -0.010 -0.009 -0.010 -0.007 -0.009
chi0(G,G') at the 4 th omega 3.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -4.426 1.840 1.066 1.066 1.840 1.066 1.840 1.840 1.066
-0.026 0.008 0.009 0.009 0.008 0.009 0.008 0.008 0.009
2 1.840 -5.036 -1.107 -1.423 -2.240 -1.423 -2.240 -1.507 -2.007
0.008 -0.018 -0.009 -0.010 -0.010 -0.010 -0.010 -0.008 -0.010
chi0(G,G') at the 5 th omega 4.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -4.546 1.873 1.116 1.116 1.873 1.116 1.873 1.873 1.116
-0.029 0.009 0.010 0.010 0.009 0.010 0.009 0.009 0.010
2 1.873 -5.100 -1.156 -1.470 -2.281 -1.470 -2.281 -1.541 -2.049
0.009 -0.019 -0.011 -0.011 -0.011 -0.011 -0.011 -0.009 -0.011
chi0(G,G') at the 6 th omega 5.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -4.718 1.919 1.188 1.188 1.919 1.188 1.919 1.919 1.188
-0.034 0.010 0.013 0.013 0.010 0.013 0.010 0.010 0.013
2 1.919 -5.190 -1.227 -1.538 -2.339 -1.538 -2.340 -1.591 -2.108
0.010 -0.021 -0.013 -0.013 -0.013 -0.013 -0.013 -0.010 -0.012
chi0(G,G') at the 7 th omega 6.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -4.960 1.982 1.293 1.293 1.982 1.293 1.982 1.982 1.293
-0.041 0.012 0.016 0.016 0.012 0.016 0.012 0.012 0.016
2 1.982 -5.316 -1.330 -1.634 -2.422 -1.634 -2.422 -1.661 -2.189
0.012 -0.025 -0.016 -0.016 -0.015 -0.016 -0.015 -0.012 -0.014
chi0(G,G') at the 8 th omega 7.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -5.312 2.073 1.453 1.453 2.073 1.453 2.073 2.073 1.453
-0.055 0.015 0.024 0.024 0.015 0.024 0.015 0.015 0.024
2 2.073 -5.499 -1.491 -1.776 -2.542 -1.776 -2.542 -1.761 -2.300
0.015 -0.032 -0.024 -0.022 -0.020 -0.021 -0.020 -0.016 -0.017
chi0(G,G') at the 9 th omega 8.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -5.874 2.215 1.731 1.731 2.215 1.731 2.215 2.215 1.731
-0.085 0.023 0.042 0.042 0.023 0.042 0.023 0.023 0.042
2 2.215 -5.789 -1.761 -2.008 -2.738 -2.008 -2.739 -1.929 -2.471
0.023 -0.081 -0.106 -0.035 -0.032 -0.035 -0.032 0.006 0.039
chi0(G,G') at the 10 th omega 9.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -7.043 2.540 2.413 2.413 2.540 2.413 2.540 2.540 2.413
-0.357 0.106 0.260 0.260 0.106 0.260 0.106 0.106 0.260
2 2.540 -6.334 -2.257 -2.524 -3.159 -2.524 -3.159 -2.344 -2.947
0.106 -0.332 -0.361 -0.174 -0.180 -0.174 -0.180 -0.140 0.044
chi0(G,G') at the 11 th omega 10.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -7.651 2.379 2.229 2.229 2.379 2.229 2.379 2.379 2.229
-1.907 0.669 1.464 1.464 0.669 1.464 0.669 0.669 1.464
2 2.379 -6.395 -2.308 -2.615 -3.269 -2.615 -3.269 -2.378 -3.218
0.669 -1.026 -1.168 -1.083 -0.857 -1.082 -0.857 -0.783 -0.918
chi0(G,G') at the 12 th omega 11.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -7.442 1.624 1.054 1.054 1.624 1.054 1.624 1.624 1.054
-4.088 0.194 1.677 1.677 0.194 1.677 0.194 0.194 1.677
2 1.624 -5.771 -1.178 -1.534 -2.461 -1.534 -2.461 -1.681 -2.043
0.194 -1.220 -1.293 -1.100 -0.997 -1.099 -0.998 -0.879 -0.894
chi0(G,G') at the 13 th omega 12.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -6.792 3.059 1.891 1.890 3.059 1.890 3.059 3.059 1.890
-4.797 -0.064 1.465 1.465 -0.064 1.465 -0.064 -0.064 1.465
2 3.059 -6.903 -2.651 -3.049 -3.529 -3.049 -3.529 -2.680 -3.524
-0.063 -1.896 -1.595 -1.292 -1.202 -1.292 -1.202 -1.093 -0.766
chi0(G,G') at the 14 th omega 13.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.297 2.575 0.064 0.064 2.575 0.064 2.575 2.575 0.064
-6.443 1.370 2.833 2.833 1.370 2.833 1.370 1.370 2.833
2 2.575 -4.474 0.038 -0.711 -1.539 -0.711 -1.539 -0.820 -1.924
1.370 -2.243 -2.696 -2.425 -1.879 -2.424 -1.879 -1.701 -1.839
chi0(G,G') at the 15 th omega 14.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -6.096 3.628 1.827 1.827 3.628 1.827 3.628 3.628 1.827
-3.232 0.338 0.538 0.538 0.338 0.538 0.338 0.339 0.538
2 3.628 -6.677 -2.041 -2.678 -3.145 -2.678 -3.145 -2.315 -3.541
0.339 -0.551 -0.633 -0.452 -0.280 -0.452 -0.280 -0.206 -0.059
No. of calculated frequencies > 15, stop printing
Average fulfillment of the sum rule on Im[epsilon] for q-point 7 : 80.27 [%]
--------------------------------------------------------------------------------
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 -4.800 0.508 1.814 2.007 1.905 1.905 2.007 1.814 0.508
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
2 0.508 -4.800 -0.845 -1.003 -1.454 -0.281 -1.690 -1.069 0.162
-0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 2 th omega 1.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -4.817 0.513 1.817 2.013 1.913 1.913 2.013 1.817 0.513
-0.026 0.005 0.007 0.010 0.011 0.011 0.010 0.007 0.005
2 0.513 -4.816 -0.850 -1.009 -1.461 -0.286 -1.695 -1.074 0.161
0.005 -0.026 -0.007 -0.008 -0.010 -0.005 -0.009 -0.007 -0.001
chi0(G,G') at the 3 th omega 2.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -4.867 0.526 1.827 2.030 1.937 1.937 2.030 1.827 0.526
-0.027 0.006 0.007 0.010 0.012 0.012 0.010 0.007 0.006
2 0.526 -4.867 -0.867 -1.026 -1.481 -0.300 -1.712 -1.088 0.155
0.006 -0.027 -0.007 -0.008 -0.010 -0.005 -0.009 -0.007 -0.002
chi0(G,G') at the 4 th omega 3.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -4.954 0.549 1.843 2.059 1.978 1.978 2.059 1.843 0.549
-0.029 0.006 0.007 0.011 0.013 0.013 0.011 0.007 0.006
2 0.549 -4.954 -0.895 -1.057 -1.516 -0.325 -1.741 -1.113 0.146
0.006 -0.029 -0.008 -0.009 -0.011 -0.006 -0.010 -0.008 -0.002
chi0(G,G') at the 5 th omega 4.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -5.087 0.585 1.866 2.104 2.040 2.040 2.104 1.866 0.585
-0.032 0.007 0.007 0.012 0.014 0.014 0.012 0.007 0.007
2 0.585 -5.086 -0.940 -1.104 -1.569 -0.364 -1.784 -1.150 0.131
0.007 -0.032 -0.009 -0.010 -0.012 -0.007 -0.011 -0.009 -0.002
chi0(G,G') at the 6 th omega 5.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -5.277 0.637 1.897 2.167 2.131 2.131 2.167 1.897 0.637
-0.038 0.009 0.008 0.013 0.017 0.017 0.013 0.008 0.009
2 0.637 -5.277 -1.005 -1.171 -1.645 -0.422 -1.846 -1.203 0.108
0.009 -0.038 -0.011 -0.012 -0.014 -0.009 -0.012 -0.010 -0.003
chi0(G,G') at the 7 th omega 6.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -5.553 0.710 1.936 2.257 2.262 2.262 2.257 1.936 0.710
-0.047 0.011 0.008 0.016 0.022 0.022 0.016 0.008 0.011
2 0.710 -5.553 -1.102 -1.267 -1.754 -0.507 -1.932 -1.281 0.073
0.011 -0.047 -0.015 -0.015 -0.018 -0.012 -0.015 -0.013 -0.005
chi0(G,G') at the 8 th omega 7.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -5.988 0.804 1.970 2.391 2.463 2.463 2.391 1.970 0.804
-0.091 -0.010 -0.012 0.029 0.034 0.034 0.029 -0.012 -0.010
2 0.804 -5.988 -1.268 -1.408 -1.915 -0.640 -2.051 -1.409 0.001
-0.010 -0.091 -0.043 -0.014 -0.022 -0.016 -0.012 -0.038 -0.033
chi0(G,G') at the 9 th omega 8.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -6.678 1.072 2.076 2.576 2.823 2.823 2.576 2.076 1.072
-0.147 0.024 -0.002 0.031 0.067 0.067 0.031 -0.003 0.024
2 1.072 -6.678 -1.497 -1.695 -2.215 -0.908 -2.277 -1.538 -0.021
0.024 -0.147 -0.054 -0.044 -0.044 -0.039 -0.030 -0.031 -0.012
chi0(G,G') at the 10 th omega 9.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -7.405 1.260 2.130 2.809 3.136 3.136 2.809 2.130 1.260
-1.483 0.341 -0.075 0.290 0.764 0.764 0.290 -0.076 0.341
2 1.260 -7.405 -1.771 -1.858 -2.402 -1.166 -2.482 -1.814 -0.142
0.341 -1.483 -0.613 -0.527 -0.609 -0.606 -0.322 -0.249 -0.201
chi0(G,G') at the 11 th omega 10.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -7.578 1.571 2.492 3.057 3.151 3.151 3.057 2.492 1.571
-1.688 0.542 0.091 0.554 0.973 0.973 0.554 0.091 0.542
2 1.571 -7.578 -1.767 -2.204 -2.690 -1.073 -2.711 -1.881 0.035
0.542 -1.688 -0.740 -0.514 -0.677 -0.909 -0.480 -0.513 -0.514
chi0(G,G') at the 12 th omega 11.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -8.307 2.265 3.039 3.613 3.934 3.934 3.613 3.039 2.265
-5.968 2.240 0.148 1.159 2.557 2.557 1.159 0.148 2.240
2 2.265 -8.307 -2.189 -2.729 -3.367 -1.661 -3.341 -2.400 -0.877
2.240 -5.968 -2.280 -2.512 -2.625 -1.938 -1.314 -1.021 0.370
chi0(G,G') at the 13 th omega 12.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -6.532 0.537 2.304 2.854 2.425 2.425 2.854 2.304 0.537
-5.481 3.006 1.048 2.036 3.110 3.110 2.036 1.048 3.006
2 0.537 -6.532 -1.044 -1.398 -1.644 -0.341 -2.322 -1.775 0.214
3.006 -5.481 -2.395 -2.442 -2.545 -2.541 -2.125 -2.117 -2.239
chi0(G,G') at the 14 th omega 13.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -4.914 -0.084 2.414 2.089 1.495 1.495 2.089 2.414 -0.084
-4.770 1.535 0.181 1.122 1.581 1.581 1.122 0.181 1.535
2 -0.084 -4.914 -0.321 -0.775 -1.569 0.725 -1.687 -1.103 1.159
1.535 -4.770 -1.554 -1.487 -1.217 -1.231 -0.931 -1.127 0.202
chi0(G,G') at the 15 th omega 14.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -7.048 1.580 4.059 4.332 4.026 4.026 4.332 4.059 1.580
-4.136 0.651 -0.333 0.955 1.357 1.357 0.955 -0.333 0.651
2 1.580 -7.048 -1.832 -2.533 -3.445 -1.608 -3.914 -2.738 -1.587
0.651 -4.136 -1.111 -1.400 -1.273 -0.746 -0.548 -0.896 0.949
No. of calculated frequencies > 15, stop printing
Average fulfillment of the sum rule on Im[epsilon] for q-point 8 : 80.28 [%]
================================================================================
== 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: 50, nsppol: 1, nspinor: 1, nspden: 1, mpw: 332, }
cutoff_energies: {ecut: 15.0, 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 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)
SCREENING: Calculation of the susceptibility and dielectric matrices
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8517378 3.8517378 G(1)= -0.1298115 0.1298115 0.1298115
R(2)= 3.8517378 0.0000000 3.8517378 G(2)= 0.1298115 -0.1298115 0.1298115
R(3)= 3.8517378 3.8517378 0.0000000 G(3)= 0.1298115 0.1298115 -0.1298115
Unit cell volume ucvol= 1.1428787E+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 = 15x 15x 15
total number of points = 3375
- screening: taking advantage of time-reversal symmetry
- Maximum band index for partially occupied states nbvw = 4
- Remaining bands to be divided among processors nbcw = 46
- Number of bands treated by each node ~46
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.069999
r_s = 1.5052
omega_plasma = 25.5212 [eV]
calculating chi0 at frequencies [eV] :
1 2.100000E+01 0.000000E+00
2 2.200000E+01 0.000000E+00
3 2.300000E+01 0.000000E+00
4 2.400000E+01 0.000000E+00
5 2.500000E+01 0.000000E+00
6 2.600000E+01 0.000000E+00
7 2.700000E+01 0.000000E+00
8 2.800000E+01 0.000000E+00
9 2.900000E+01 0.000000E+00
10 3.000000E+01 0.000000E+00
11 3.100000E+01 0.000000E+00
--------------------------------------------------------------------------------
q-point number 1 q = ( 0.000000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 21.0000 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 5.361 1.445 3.993 5.327 3.993 5.327 3.993 5.327
-0.000 -3.677 -1.219 -0.633 -1.402 -0.633 -1.402 -0.633 -1.402
chi0(G,G') at the 2 th omega 22.0000 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 0.620 1.194 2.018 2.241 2.018 2.241 2.018 2.240
-0.000 -0.509 -0.183 -0.050 -0.122 -0.050 -0.122 -0.050 -0.122
chi0(G,G') at the 3 th omega 23.0000 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 -1.329 1.370 1.430 1.327 1.430 1.327 1.430 1.327
-0.000 -1.287 -0.326 -0.139 -0.280 -0.139 -0.280 -0.139 -0.280
chi0(G,G') at the 4 th omega 24.0000 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 -2.162 0.910 0.885 0.824 0.885 0.824 0.885 0.823
-0.000 -0.982 -0.209 -0.161 -0.128 -0.161 -0.128 -0.161 -0.128
chi0(G,G') at the 5 th omega 25.0000 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 -2.687 1.343 1.239 0.421 1.239 0.421 1.240 0.420
-0.000 -3.081 -1.150 -1.342 -0.307 -1.342 -0.307 -1.342 -0.307
chi0(G,G') at the 6 th omega 26.0000 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 -2.779 1.432 1.454 0.320 1.454 0.320 1.454 0.319
-0.000 -1.736 0.258 -0.128 -0.356 -0.128 -0.356 -0.128 -0.356
chi0(G,G') at the 7 th omega 27.0000 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 -3.998 0.805 1.096 0.121 1.096 0.121 1.097 0.121
-0.000 -2.435 0.207 0.190 -0.039 0.190 -0.039 0.190 -0.039
chi0(G,G') at the 8 th omega 28.0000 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 -3.033 1.141 0.419 -0.454 0.419 -0.454 0.419 -0.455
-0.000 -2.655 -0.640 -0.998 -0.085 -0.998 -0.085 -0.998 -0.085
chi0(G,G') at the 9 th omega 29.0000 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 -3.777 0.666 0.798 -0.528 0.798 -0.528 0.798 -0.528
-0.000 -2.981 -1.175 -0.525 -0.436 -0.525 -0.436 -0.525 -0.436
chi0(G,G') at the 10 th omega 30.0000 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 -2.800 1.425 0.523 -1.316 0.523 -1.316 0.523 -1.316
-0.000 -2.281 -0.125 -0.477 -0.729 -0.477 -0.729 -0.477 -0.728
chi0(G,G') at the 11 th omega 31.0000 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 -4.610 2.084 1.057 -0.813 1.057 -0.813 1.057 -0.813
-0.000 -0.762 -0.350 -0.344 -0.405 -0.344 -0.405 -0.344 -0.405
For q-point: 0.000010 0.000020 0.000030
dielectric constant = -1.5912
dielectric constant without local fields = -0.8435
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 72.56 [%]
Heads and wings of the symmetrical epsilon^-1(G,G')
Upper and lower wings at the 1 th omega 21.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
-0.375 -0.100 0.100 0.300 -0.300 -0.300 0.300 0.100 -0.100
-0.308 -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
-0.375 -0.100 0.100 0.300 -0.300 -0.300 0.300 0.100 -0.100
-0.308 -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 22.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
-3.461 -0.242 0.242 0.726 -0.726 -0.726 0.726 0.242 -0.242
-7.410 -0.380 0.380 1.141 -1.141 -1.141 1.141 0.380 -0.380
1 2 3 4 5 6 7 8 9
-3.461 -0.242 0.242 0.726 -0.726 -0.726 0.726 0.242 -0.242
-7.410 -0.380 0.380 1.141 -1.141 -1.141 1.141 0.380 -0.380
Upper and lower wings at the 3 th omega 23.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.911 -0.002 0.002 0.007 -0.007 -0.007 0.007 0.002 -0.002
-0.981 -0.031 0.031 0.093 -0.093 -0.093 0.093 0.031 -0.031
1 2 3 4 5 6 7 8 9
0.911 -0.002 0.002 0.007 -0.007 -0.007 0.007 0.002 -0.002
-0.981 -0.031 0.031 0.093 -0.093 -0.093 0.093 0.031 -0.031
Upper and lower wings at the 4 th omega 24.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.885 -0.015 0.015 0.046 -0.046 -0.046 0.046 0.015 -0.015
-2.619 -0.057 0.057 0.170 -0.170 -0.170 0.170 0.057 -0.057
1 2 3 4 5 6 7 8 9
0.885 -0.015 0.015 0.046 -0.046 -0.046 0.046 0.015 -0.015
-2.619 -0.057 0.057 0.170 -0.170 -0.170 0.170 0.057 -0.057
Upper and lower wings at the 5 th omega 25.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.502 -0.008 0.008 0.025 -0.025 -0.025 0.025 0.008 -0.008
-0.361 -0.012 0.012 0.035 -0.035 -0.035 0.035 0.012 -0.012
1 2 3 4 5 6 7 8 9
1.502 -0.008 0.008 0.025 -0.025 -0.025 0.025 0.008 -0.008
-0.361 -0.012 0.012 0.035 -0.035 -0.035 0.035 0.012 -0.012
Upper and lower wings at the 6 th omega 26.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.835 -0.027 0.027 0.082 -0.082 -0.082 0.082 0.027 -0.027
-0.784 -0.012 0.012 0.035 -0.035 -0.035 0.035 0.012 -0.012
1 2 3 4 5 6 7 8 9
0.835 -0.027 0.027 0.082 -0.082 -0.082 0.082 0.027 -0.027
-0.784 -0.012 0.012 0.035 -0.035 -0.035 0.035 0.012 -0.012
Upper and lower wings at the 7 th omega 27.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.046 -0.030 0.030 0.090 -0.090 -0.090 0.090 0.030 -0.030
-0.664 -0.021 0.021 0.063 -0.063 -0.063 0.063 0.021 -0.021
1 2 3 4 5 6 7 8 9
1.046 -0.030 0.030 0.090 -0.090 -0.090 0.090 0.030 -0.030
-0.664 -0.021 0.021 0.063 -0.063 -0.063 0.063 0.021 -0.021
Upper and lower wings at the 8 th omega 28.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.602 -0.002 0.002 0.005 -0.005 -0.005 0.005 0.002 -0.002
-0.742 -0.018 0.018 0.054 -0.054 -0.054 0.054 0.018 -0.018
1 2 3 4 5 6 7 8 9
1.602 -0.002 0.002 0.005 -0.005 -0.005 0.005 0.002 -0.002
-0.742 -0.018 0.018 0.054 -0.054 -0.054 0.054 0.018 -0.018
Upper and lower wings at the 9 th omega 29.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.476 -0.017 0.017 0.050 -0.050 -0.050 0.050 0.017 -0.017
-0.735 -0.014 0.014 0.041 -0.041 -0.041 0.041 0.014 -0.014
1 2 3 4 5 6 7 8 9
1.476 -0.017 0.017 0.050 -0.050 -0.050 0.050 0.017 -0.017
-0.735 -0.014 0.014 0.041 -0.041 -0.041 0.041 0.014 -0.014
Upper and lower wings at the 10 th omega 30.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.501 -0.017 0.017 0.050 -0.050 -0.050 0.050 0.017 -0.017
-0.386 -0.022 0.022 0.065 -0.065 -0.065 0.065 0.022 -0.022
1 2 3 4 5 6 7 8 9
1.501 -0.017 0.017 0.050 -0.050 -0.050 0.050 0.017 -0.017
-0.386 -0.022 0.022 0.065 -0.065 -0.065 0.065 0.022 -0.022
Upper and lower wings at the 11 th omega 31.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.245 -0.022 0.022 0.066 -0.066 -0.066 0.066 0.022 -0.022
-0.051 -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
1.245 -0.022 0.022 0.066 -0.066 -0.066 0.066 0.022 -0.022
-0.051 -0.002 0.002 0.005 -0.005 -0.005 0.005 0.002 -0.002
--------------------------------------------------------------------------------
q-point number 2 q = ( 0.250000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 21.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.162 -1.478 3.055 0.562 -0.943 0.562 -0.943 0.562 -0.943
-0.880 0.761 -2.033 -0.610 0.397 -0.610 0.397 -0.610 0.397
2 -1.478 0.817 0.167 2.324 2.665 2.324 2.665 2.324 2.664
0.761 -2.267 0.858 -0.595 -1.482 -0.595 -1.482 -0.594 -1.482
chi0(G,G') at the 2 th omega 22.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.949 -0.473 1.005 0.050 -0.445 0.050 -0.445 0.050 -0.444
-0.162 -0.008 -0.313 -0.074 0.011 -0.074 0.011 -0.074 0.011
2 -0.473 -1.762 0.309 1.180 0.976 1.180 0.976 1.180 0.976
-0.008 -0.823 -0.596 -0.212 -0.143 -0.212 -0.143 -0.212 -0.143
chi0(G,G') at the 3 th omega 23.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.602 0.070 0.707 -0.015 -0.115 -0.015 -0.115 -0.015 -0.115
-0.433 -0.048 -0.689 -0.227 -0.039 -0.227 -0.039 -0.227 -0.039
2 0.070 -2.788 0.780 0.785 0.236 0.785 0.236 0.785 0.235
-0.048 -0.611 -0.612 -0.277 -0.194 -0.277 -0.194 -0.277 -0.194
chi0(G,G') at the 4 th omega 24.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.487 0.350 0.292 0.200 0.102 0.200 0.102 0.200 0.102
-0.595 0.400 -0.268 -0.004 0.309 -0.004 0.309 -0.004 0.309
2 0.350 -3.923 1.222 0.191 -0.177 0.191 -0.177 0.191 -0.178
0.400 -2.114 -1.294 -1.039 -0.576 -1.039 -0.576 -1.039 -0.576
chi0(G,G') at the 5 th omega 25.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.426 0.188 0.040 -0.213 -0.038 -0.213 -0.038 -0.213 -0.038
-0.147 0.153 -0.155 0.103 0.115 0.103 0.115 0.103 0.115
2 0.188 -2.853 1.403 1.169 0.023 1.169 0.023 1.169 0.023
0.153 -0.722 -0.049 -0.448 -0.196 -0.448 -0.196 -0.447 -0.196
chi0(G,G') at the 6 th omega 26.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.101 0.683 -0.317 -0.375 0.113 -0.375 0.113 -0.375 0.113
-0.641 0.623 -0.543 -0.033 0.314 -0.033 0.314 -0.033 0.314
2 0.683 -4.580 0.935 0.720 -0.588 0.720 -0.588 0.720 -0.589
0.623 -1.198 0.371 -0.240 -0.180 -0.240 -0.180 -0.240 -0.180
chi0(G,G') at the 7 th omega 27.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.494 0.193 -0.015 -0.003 0.081 -0.003 0.081 -0.003 0.081
-0.604 0.656 -0.432 -0.146 0.126 -0.146 0.126 -0.146 0.126
2 0.193 -4.997 0.402 0.254 -0.471 0.255 -0.471 0.255 -0.471
0.656 -3.274 -0.707 -0.756 -0.091 -0.756 -0.091 -0.756 -0.091
chi0(G,G') at the 8 th omega 28.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.503 0.363 0.126 0.032 0.241 0.032 0.241 0.032 0.241
-0.705 0.406 -1.095 -0.002 0.385 -0.002 0.385 -0.002 0.385
2 0.363 -4.247 0.668 0.042 -1.331 0.042 -1.331 0.042 -1.331
0.406 -1.757 -0.227 -0.482 0.128 -0.482 0.128 -0.482 0.128
chi0(G,G') at the 9 th omega 29.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.513 0.204 -0.002 -0.286 0.007 -0.286 0.007 -0.286 0.007
-0.183 0.299 -0.094 0.060 0.256 0.060 0.256 0.060 0.256
2 0.204 -4.014 1.250 0.672 -1.321 0.672 -1.321 0.672 -1.321
0.299 -1.338 -0.272 -0.442 -0.351 -0.442 -0.351 -0.442 -0.351
chi0(G,G') at the 10 th omega 30.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.336 0.499 0.006 -0.158 -0.044 -0.158 -0.044 -0.158 -0.044
-0.208 0.233 -0.296 -0.024 0.322 -0.024 0.322 -0.024 0.322
2 0.499 -4.671 1.450 0.090 -1.832 0.090 -1.832 0.090 -1.833
0.233 -2.170 -0.284 -0.752 -0.325 -0.752 -0.325 -0.752 -0.325
chi0(G,G') at the 11 th omega 31.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.041 0.996 -0.645 -0.286 0.267 -0.286 0.267 -0.286 0.267
-0.262 0.363 -0.259 -0.088 0.174 -0.088 0.174 -0.088 0.174
2 0.996 -5.967 1.674 0.526 -2.037 0.526 -2.037 0.526 -2.037
0.363 -1.672 -0.593 -0.425 -0.842 -0.426 -0.842 -0.425 -0.842
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 86.53 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.500000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 21.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 5.020 -1.747 3.182 -0.191 -1.186 -0.191 -1.186 -0.191 -1.186
-2.521 0.554 -2.050 -0.059 1.074 -0.059 1.074 -0.059 1.075
2 -1.747 -1.191 -0.902 0.669 0.665 0.669 0.666 0.669 0.665
0.554 -0.790 0.102 -0.407 -0.796 -0.407 -0.795 -0.407 -0.797
chi0(G,G') at the 2 th omega 22.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 3.009 -0.148 2.247 -0.212 -0.773 -0.212 -0.773 -0.212 -0.773
-1.404 0.181 -0.950 0.262 0.861 0.262 0.861 0.262 0.861
2 -0.148 -2.746 -0.207 0.435 -0.090 0.435 -0.090 0.436 -0.091
0.181 -0.629 -0.395 -0.689 -0.661 -0.689 -0.660 -0.689 -0.661
chi0(G,G') at the 3 th omega 23.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.987 0.071 0.393 -0.416 -0.478 -0.416 -0.478 -0.416 -0.478
-1.116 0.632 -0.202 0.479 0.573 0.479 0.573 0.479 0.573
2 0.071 -3.032 0.347 0.658 0.051 0.658 0.051 0.658 0.050
0.632 -1.274 -0.613 -0.772 -0.708 -0.773 -0.707 -0.772 -0.709
chi0(G,G') at the 4 th omega 24.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.568 0.542 0.664 -0.382 -0.273 -0.382 -0.273 -0.382 -0.273
-1.211 0.093 -0.647 0.254 0.117 0.254 0.117 0.254 0.117
2 0.542 -3.191 0.754 0.317 -0.510 0.317 -0.510 0.317 -0.511
0.093 -0.429 -0.240 -0.122 0.038 -0.123 0.038 -0.122 0.037
chi0(G,G') at the 5 th omega 25.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.079 0.874 -0.135 -0.155 0.431 -0.155 0.431 -0.155 0.431
-1.037 0.754 -0.506 0.536 0.035 0.536 0.035 0.536 0.035
2 0.874 -4.165 0.429 -0.035 -0.931 -0.035 -0.931 -0.035 -0.931
0.754 -1.049 0.184 -0.727 -0.323 -0.727 -0.323 -0.727 -0.324
chi0(G,G') at the 6 th omega 26.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.201 0.895 -0.084 -0.351 0.467 -0.351 0.467 -0.351 0.467
-1.413 0.590 -0.802 0.532 0.624 0.532 0.624 0.532 0.624
2 0.895 -4.069 0.446 0.004 -1.059 0.004 -1.059 0.004 -1.059
0.590 -1.564 -0.313 -0.552 -0.325 -0.552 -0.324 -0.552 -0.326
chi0(G,G') at the 7 th omega 27.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.655 1.334 -0.713 -0.022 0.988 -0.022 0.988 -0.022 0.988
-2.770 0.998 -1.314 0.153 0.657 0.153 0.657 0.153 0.657
2 1.334 -4.463 0.355 -0.049 -1.164 -0.049 -1.164 -0.049 -1.165
0.998 -0.822 -0.082 -0.117 -0.163 -0.118 -0.162 -0.117 -0.163
chi0(G,G') at the 8 th omega 28.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.731 -0.015 0.460 -0.606 0.236 -0.606 0.236 -0.606 0.236
-2.325 0.451 -1.223 0.697 0.736 0.697 0.736 0.697 0.736
2 -0.015 -4.384 0.387 -0.137 -0.954 -0.137 -0.954 -0.137 -0.955
0.451 -1.434 -0.072 -0.621 -0.235 -0.621 -0.234 -0.621 -0.236
chi0(G,G') at the 9 th omega 29.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.336 1.492 0.293 -0.593 0.372 -0.593 0.372 -0.593 0.372
-1.372 -0.080 -0.291 -0.091 0.547 -0.091 0.547 -0.091 0.547
2 1.492 -4.652 0.813 -0.445 -1.897 -0.445 -1.896 -0.445 -1.897
-0.080 -1.551 -0.632 -0.262 0.408 -0.262 0.408 -0.262 0.407
chi0(G,G') at the 10 th omega 30.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.140 1.722 -0.615 0.041 0.868 0.041 0.868 0.041 0.868
-1.132 0.670 -0.432 0.067 0.527 0.067 0.527 0.067 0.527
2 1.722 -4.714 0.667 -0.529 -2.770 -0.529 -2.770 -0.529 -2.771
0.670 -1.275 0.095 -0.473 -0.364 -0.473 -0.363 -0.473 -0.364
chi0(G,G') at the 11 th omega 31.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.018 2.272 -0.790 -0.047 1.104 -0.047 1.104 -0.047 1.104
-1.916 0.641 -0.976 0.145 0.671 0.145 0.671 0.145 0.671
2 2.272 -6.111 1.016 -0.870 -2.852 -0.870 -2.852 -0.870 -2.853
0.641 -1.100 -0.178 -0.579 -0.696 -0.579 -0.695 -0.579 -0.696
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 83.40 [%]
--------------------------------------------------------------------------------
q-point number 4 q = ( 0.250000, 0.250000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 21.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.509 -0.718 -0.410 -0.410 -0.718 -0.410 -0.718 -0.718 -0.410
-0.896 -0.104 -1.323 -1.323 -0.104 -1.323 -0.104 -0.104 -1.323
2 -0.718 -0.506 1.073 2.505 1.301 2.505 1.301 1.232 2.427
-0.104 -3.249 -1.173 -1.443 -1.114 -1.443 -1.114 -0.530 -2.364
chi0(G,G') at the 2 th omega 22.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.220 -0.380 0.354 0.354 -0.380 0.354 -0.380 -0.380 0.354
-0.514 0.306 -0.401 -0.401 0.307 -0.401 0.307 0.307 -0.401
2 -0.380 -0.460 1.539 1.994 1.133 1.994 1.133 1.027 2.186
0.307 -1.284 -0.184 -0.059 -0.503 -0.059 -0.503 -0.469 -0.289
chi0(G,G') at the 3 th omega 23.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.491 0.279 0.101 0.101 0.279 0.101 0.279 0.279 0.101
-0.978 0.091 -0.582 -0.582 0.091 -0.582 0.091 0.091 -0.582
2 0.279 -2.805 1.185 1.297 0.042 1.297 0.042 -0.070 1.070
0.091 -1.261 -0.502 -0.505 -0.440 -0.505 -0.440 -0.313 -0.421
chi0(G,G') at the 4 th omega 24.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.943 0.040 0.070 0.070 0.040 0.070 0.040 0.040 0.070
-0.490 0.428 -0.027 -0.027 0.428 -0.027 0.428 0.428 -0.027
2 0.040 -2.595 1.209 1.339 0.222 1.339 0.222 0.423 1.025
0.428 -1.467 -0.527 -0.424 -0.627 -0.424 -0.627 -0.941 -0.354
chi0(G,G') at the 5 th omega 25.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.260 0.277 -0.235 -0.235 0.277 -0.235 0.277 0.277 -0.235
-0.542 0.511 0.014 0.014 0.511 0.014 0.511 0.511 0.014
2 0.277 -3.304 1.489 1.160 -0.393 1.160 -0.393 0.446 0.239
0.511 -2.200 -0.806 -0.721 -0.189 -0.721 -0.189 -1.412 -0.005
chi0(G,G') at the 6 th omega 26.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.334 0.053 -0.446 -0.446 0.053 -0.446 0.053 0.053 -0.446
-0.939 0.611 -0.213 -0.213 0.611 -0.213 0.611 0.611 -0.213
2 0.053 -3.398 1.328 1.006 -0.466 1.006 -0.466 0.477 0.102
0.611 -1.395 0.244 -0.087 -0.376 -0.087 -0.377 -0.327 -0.360
chi0(G,G') at the 7 th omega 27.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.001 0.449 -0.377 -0.377 0.449 -0.377 0.449 0.449 -0.377
-0.568 0.149 -0.352 -0.352 0.149 -0.352 0.149 0.149 -0.352
2 0.449 -5.305 0.756 0.640 -1.005 0.640 -1.005 -0.313 -0.313
0.149 -1.358 0.042 -0.323 -0.072 -0.323 -0.072 -0.184 -0.377
chi0(G,G') at the 8 th omega 28.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.938 0.112 0.054 0.054 0.112 0.054 0.112 0.112 0.054
-1.077 0.767 -0.413 -0.413 0.767 -0.413 0.767 0.767 -0.413
2 0.112 -3.891 0.672 0.957 -0.641 0.957 -0.641 -0.220 0.092
0.767 -2.682 -0.381 -0.219 -0.812 -0.219 -0.813 -0.874 -0.085
chi0(G,G') at the 9 th omega 29.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.629 0.223 0.043 0.043 0.223 0.043 0.223 0.223 0.043
-0.243 0.232 -0.082 -0.082 0.232 -0.082 0.232 0.232 -0.082
2 0.223 -4.453 1.340 0.065 -1.419 0.065 -1.419 -0.449 -0.954
0.232 -2.150 -0.209 -0.290 0.665 -0.290 0.665 -1.171 0.174
chi0(G,G') at the 10 th omega 30.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.213 0.437 -0.356 -0.356 0.437 -0.356 0.437 0.437 -0.356
-0.155 0.249 0.019 0.019 0.249 0.019 0.249 0.249 0.019
2 0.437 -4.463 1.254 1.007 -2.111 1.007 -2.111 0.327 -0.865
0.249 -1.843 -0.412 -0.494 -0.563 -0.494 -0.563 -0.489 -0.535
chi0(G,G') at the 11 th omega 31.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.138 0.655 -0.484 -0.484 0.655 -0.484 0.655 0.655 -0.484
-0.493 0.432 -0.311 -0.311 0.432 -0.311 0.432 0.432 -0.311
2 0.655 -6.162 1.344 0.536 -2.223 0.536 -2.224 -0.324 -1.559
0.432 -1.695 -0.290 -0.221 -0.910 -0.221 -0.910 -0.697 -0.193
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 86.36 [%]
--------------------------------------------------------------------------------
q-point number 5 q = ( 0.500000, 0.250000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 21.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 4.578 -1.363 1.730 -0.821 -1.257 -0.821 -1.257 -0.671 -2.028
-3.658 1.529 -2.813 -0.757 1.065 -0.757 1.065 0.371 0.979
2 -1.363 -0.841 0.259 1.874 0.822 1.874 0.822 0.829 2.146
1.529 -1.943 0.481 -0.644 -1.235 -0.644 -1.236 -0.516 -1.365
chi0(G,G') at the 2 th omega 22.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.084 -0.303 0.809 -0.484 -0.121 -0.484 -0.121 0.176 -1.049
-1.100 0.091 -0.953 -0.436 0.306 -0.436 0.306 0.169 -0.008
2 -0.303 -2.674 0.105 0.967 -0.126 0.967 -0.126 -0.166 0.484
0.091 -1.053 -0.706 -0.693 -0.636 -0.693 -0.636 -0.742 -0.838
chi0(G,G') at the 3 th omega 23.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.042 0.313 0.256 -0.465 0.086 -0.465 0.086 0.152 -0.911
-1.102 0.253 -0.428 0.030 0.398 0.030 0.398 0.388 0.338
2 0.313 -2.878 0.972 0.873 -0.189 0.873 -0.189 0.144 0.399
0.253 -0.998 -0.577 -0.532 -0.652 -0.532 -0.652 -0.565 -0.673
chi0(G,G') at the 4 th omega 24.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.372 0.463 -0.245 -0.554 0.410 -0.554 0.410 0.405 -0.449
-1.583 0.450 -0.481 -0.090 0.444 -0.090 0.444 0.596 -0.043
2 0.463 -3.334 0.750 0.728 -0.394 0.728 -0.394 -0.129 0.069
0.450 -1.005 -0.180 -0.427 -0.108 -0.427 -0.108 -0.676 -0.357
chi0(G,G') at the 5 th omega 25.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.953 0.533 -0.218 -0.433 0.317 -0.433 0.317 0.280 -0.145
-1.013 0.188 -0.570 -0.114 0.395 -0.114 0.395 0.562 0.152
2 0.533 -3.648 0.685 0.562 -0.975 0.562 -0.975 0.023 -0.460
0.188 -0.629 -0.249 -0.127 -0.103 -0.127 -0.103 -0.323 0.113
chi0(G,G') at the 6 th omega 26.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.371 0.995 -0.382 -0.409 0.797 -0.409 0.797 0.474 -0.307
-1.236 0.538 -0.510 0.006 0.455 0.006 0.455 0.690 0.185
2 0.995 -4.394 0.783 0.215 -1.215 0.215 -1.215 -0.375 -0.811
0.538 -0.884 -0.123 -0.284 -0.273 -0.284 -0.273 -0.398 -0.318
chi0(G,G') at the 7 th omega 27.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.947 1.113 -0.686 -0.448 0.878 -0.448 0.878 0.738 0.405
-2.295 0.693 -0.941 -0.131 0.774 -0.131 0.774 0.880 0.239
2 1.113 -4.779 0.844 0.033 -1.145 0.033 -1.145 -0.630 -1.055
0.693 -1.595 -0.142 -0.530 -0.473 -0.531 -0.473 -0.626 -0.610
chi0(G,G') at the 8 th omega 28.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.442 0.654 -0.422 -0.601 0.489 -0.601 0.489 0.372 -0.017
-2.742 0.517 -1.031 -0.268 0.818 -0.268 0.818 1.274 0.651
2 0.654 -4.665 0.426 0.237 -1.049 0.237 -1.049 -0.748 -0.634
0.517 -1.646 -0.277 -0.386 0.110 -0.386 0.110 -0.515 0.002
chi0(G,G') at the 9 th omega 29.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.283 0.842 0.296 -0.105 0.675 -0.105 0.675 -0.613 -0.446
-1.248 0.505 -0.606 -0.219 0.291 -0.219 0.291 0.649 0.131
2 0.842 -4.306 0.572 0.128 -1.773 0.128 -1.773 -0.220 -0.952
0.505 -1.143 -0.195 -0.028 0.059 -0.028 0.059 -0.635 0.065
chi0(G,G') at the 10 th omega 30.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.162 1.312 -0.310 -0.324 0.736 -0.324 0.736 0.293 0.313
-1.215 0.563 -0.228 -0.052 0.863 -0.052 0.863 0.116 0.049
2 1.312 -4.818 1.306 -0.219 -2.351 -0.219 -2.351 -0.495 -2.566
0.563 -1.718 -0.443 -0.449 -0.187 -0.450 -0.188 -0.691 0.295
chi0(G,G') at the 11 th omega 31.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.724 1.487 -1.050 -0.359 0.999 -0.359 0.999 0.732 0.341
-1.506 0.682 -0.878 -0.070 0.528 -0.070 0.528 0.198 0.451
2 1.487 -5.648 1.153 -0.166 -2.373 -0.166 -2.373 -0.695 -2.459
0.682 -1.374 -0.047 -0.338 -0.515 -0.338 -0.515 -0.528 -0.891
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 82.70 [%]
--------------------------------------------------------------------------------
q-point number 6 q = (-0.250000, 0.250000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 21.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 3.147 0.370 -1.033 -0.612 -0.612 -0.612 -0.612 -1.033 0.370
-2.352 -2.238 0.981 0.386 0.386 0.386 0.386 0.981 -2.238
2 0.370 3.690 1.016 2.601 3.137 2.601 3.137 2.164 2.064
-2.238 -5.810 -0.032 -0.278 -2.256 -0.278 -2.256 -0.274 -1.958
chi0(G,G') at the 2 th omega 22.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.451 1.162 -0.597 -0.695 -0.695 -0.695 -0.695 -0.597 1.162
-0.865 -0.879 0.221 0.221 0.220 0.220 0.221 0.221 -0.879
2 1.162 3.389 0.539 1.426 2.212 1.426 2.212 1.078 2.768
-0.879 -2.269 -0.248 0.178 -0.555 0.178 -0.555 -0.301 -0.790
chi0(G,G') at the 3 th omega 23.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.038 0.167 0.008 -0.361 -0.361 -0.361 -0.361 0.008 0.167
-1.061 -0.386 0.229 0.007 0.007 0.007 0.007 0.229 -0.386
2 0.167 0.397 0.556 1.266 1.552 1.266 1.552 0.735 1.732
-0.386 -1.533 -0.400 -0.196 -0.602 -0.196 -0.602 -0.573 -0.027
chi0(G,G') at the 4 th omega 24.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.011 0.001 0.294 0.162 0.162 0.162 0.162 0.294 0.001
-1.011 -0.501 0.243 0.152 0.152 0.152 0.152 0.242 -0.501
2 0.001 0.614 1.224 1.872 1.559 1.872 1.559 1.696 2.253
-0.501 -1.793 -0.421 -0.316 -0.237 -0.316 -0.237 -0.511 -0.589
chi0(G,G') at the 5 th omega 25.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.510 -0.172 0.523 0.006 0.006 0.006 0.006 0.523 -0.172
-1.081 -0.417 0.432 0.853 0.853 0.853 0.853 0.432 -0.417
2 -0.172 -0.610 1.017 1.404 0.877 1.404 0.877 0.890 1.809
-0.417 -2.597 -0.402 0.484 0.170 0.484 0.170 0.403 1.394
chi0(G,G') at the 6 th omega 26.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.330 -0.584 0.827 -0.037 -0.037 -0.037 -0.037 0.827 -0.584
-0.846 -0.424 0.365 0.103 0.102 0.103 0.103 0.365 -0.424
2 -0.584 -1.542 0.976 1.275 0.612 1.275 0.612 0.530 1.045
-0.424 -1.354 0.061 0.072 -0.213 0.072 -0.213 -0.286 0.045
chi0(G,G') at the 7 th omega 27.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.185 -0.295 0.570 0.273 0.273 0.273 0.273 0.570 -0.295
-1.858 -0.927 0.485 0.574 0.574 0.574 0.574 0.485 -0.927
2 -0.295 -1.581 0.621 1.235 0.573 1.235 0.573 0.473 1.256
-0.927 -2.281 -0.132 0.420 0.093 0.420 0.093 -0.339 -0.451
chi0(G,G') at the 8 th omega 28.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.123 -0.371 0.861 -0.097 -0.097 -0.097 -0.097 0.861 -0.371
-1.271 -0.314 0.530 0.327 0.327 0.327 0.327 0.530 -0.314
2 -0.371 -2.635 0.425 1.543 0.128 1.543 0.128 1.036 1.897
-0.314 -2.959 -0.260 0.234 -0.210 0.234 -0.210 -0.401 1.175
chi0(G,G') at the 9 th omega 29.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.731 -0.322 0.890 0.242 0.242 0.242 0.242 0.890 -0.322
-1.577 -0.872 0.680 0.582 0.582 0.582 0.582 0.680 -0.872
2 -0.322 -0.134 1.226 0.631 0.468 0.631 0.468 1.028 0.480
-0.872 -4.063 -0.463 0.573 0.592 0.573 0.592 0.302 1.127
chi0(G,G') at the 10 th omega 30.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.621 0.018 0.690 -0.170 -0.170 -0.170 -0.170 0.690 0.018
-0.786 -0.314 0.618 0.273 0.273 0.273 0.273 0.618 -0.314
2 0.018 -1.118 0.388 0.867 -1.172 0.867 -1.172 -0.036 0.441
-0.314 -1.577 -0.283 -0.150 -0.001 -0.150 -0.001 0.091 0.362
chi0(G,G') at the 11 th omega 31.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.387 -0.729 1.216 0.109 0.109 0.109 0.109 1.216 -0.729
-0.682 -0.321 0.394 0.179 0.179 0.179 0.179 0.394 -0.321
2 -0.729 -2.315 1.630 1.296 -0.782 1.296 -0.782 0.144 0.625
-0.321 -2.177 -0.103 0.179 -0.725 0.179 -0.725 -0.413 0.384
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 83.31 [%]
--------------------------------------------------------------------------------
q-point number 7 q = ( 0.500000, 0.500000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 21.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.162 0.174 -1.386 -1.386 0.174 -1.386 0.174 0.174 -1.386
-2.103 0.543 0.118 0.118 0.543 0.118 0.543 0.543 0.118
2 0.174 -2.546 0.620 1.353 -0.488 1.353 -0.488 -0.609 1.603
0.543 -2.241 -1.337 -1.546 -1.194 -1.546 -1.194 -0.635 -1.866
chi0(G,G') at the 2 th omega 22.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.963 -0.157 -0.820 -0.820 -0.157 -0.820 -0.157 -0.157 -0.820
-2.015 0.758 0.125 0.125 0.758 0.125 0.758 0.758 0.125
2 -0.157 -1.960 1.361 1.480 -0.073 1.480 -0.073 -0.102 0.922
0.758 -1.319 -0.793 -0.665 -0.746 -0.665 -0.746 -0.745 -0.623
chi0(G,G') at the 3 th omega 23.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.085 0.517 -1.004 -1.004 0.517 -1.004 0.517 0.517 -1.004
-1.275 0.725 0.328 0.328 0.725 0.328 0.725 0.725 0.328
2 0.517 -2.882 1.271 1.436 -0.220 1.436 -0.220 -0.199 0.982
0.725 -1.440 -0.985 -0.636 -0.726 -0.636 -0.726 -0.992 -0.555
chi0(G,G') at the 4 th omega 24.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.153 0.597 -1.141 -1.141 0.597 -1.141 0.597 0.597 -1.141
-1.720 0.282 -0.070 -0.070 0.282 -0.070 0.282 0.282 -0.070
2 0.597 -2.920 1.332 1.005 -0.831 1.005 -0.832 0.015 0.194
0.282 -0.624 -0.350 -0.149 -0.019 -0.149 -0.019 -0.257 -0.166
chi0(G,G') at the 5 th omega 25.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.766 1.059 -0.831 -0.831 1.059 -0.831 1.059 1.059 -0.831
-2.421 0.321 -0.660 -0.660 0.321 -0.660 0.321 0.321 -0.660
2 1.059 -4.068 0.828 0.642 -1.147 0.642 -1.147 -0.501 0.014
0.321 -0.621 -0.302 -0.215 -0.193 -0.215 -0.193 -0.083 -0.243
chi0(G,G') at the 6 th omega 26.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.874 1.687 -0.236 -0.236 1.687 -0.236 1.687 1.687 -0.236
-2.003 0.897 -0.039 -0.039 0.897 -0.039 0.897 0.897 -0.039
2 1.687 -4.942 0.430 0.254 -1.555 0.254 -1.555 -1.160 -0.447
0.897 -1.263 -0.538 -0.224 -0.540 -0.224 -0.540 -0.502 0.086
chi0(G,G') at the 7 th omega 27.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.704 0.863 -0.700 -0.700 0.863 -0.700 0.863 0.863 -0.700
-3.824 1.389 0.234 0.234 1.389 0.234 1.389 1.389 0.234
2 0.863 -4.656 0.852 0.389 -1.033 0.389 -1.033 -0.582 -0.563
1.389 -1.828 -0.544 -0.184 -0.540 -0.184 -0.540 -0.348 -0.392
chi0(G,G') at the 8 th omega 28.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.127 0.544 -0.536 -0.536 0.544 -0.536 0.544 0.544 -0.536
-2.840 0.512 -0.720 -0.720 0.512 -0.720 0.512 0.512 -0.720
2 0.544 -4.402 0.326 0.232 -1.179 0.232 -1.179 -0.844 -0.411
0.512 -1.498 -0.263 -0.193 0.229 -0.193 0.228 -0.421 0.300
chi0(G,G') at the 9 th omega 29.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.518 0.837 0.084 0.084 0.837 0.084 0.837 0.837 0.084
-3.199 0.703 -0.686 -0.686 0.703 -0.686 0.703 0.704 -0.686
2 0.837 -4.292 0.928 0.166 -1.845 0.166 -1.845 -0.923 -1.495
0.704 -1.796 -0.538 -0.220 -0.076 -0.220 -0.076 -0.786 0.332
chi0(G,G') at the 10 th omega 30.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.284 1.326 0.167 0.167 1.326 0.167 1.326 1.326 0.167
-0.808 0.438 0.112 0.112 0.438 0.112 0.438 0.439 0.112
2 1.326 -4.902 0.799 -0.274 -2.470 -0.274 -2.470 -0.897 -1.871
0.439 -0.874 -0.220 -0.356 -0.356 -0.356 -0.356 -0.465 -0.251
chi0(G,G') at the 11 th omega 31.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.229 1.343 -0.149 -0.149 1.343 -0.149 1.343 1.343 -0.149
-1.813 0.476 -0.012 -0.012 0.476 -0.012 0.476 0.476 -0.012
2 1.343 -5.566 1.179 -0.010 -2.297 -0.010 -2.297 -0.903 -2.057
0.476 -1.130 0.222 -0.250 -0.322 -0.250 -0.323 0.151 -0.545
Average fulfillment of the sum rule on Im[epsilon] for q-point 7 : 73.38 [%]
--------------------------------------------------------------------------------
q-point number 8 q = (-0.250000, 0.500000, 0.250000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 21.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.866 -0.988 -0.187 -0.292 -1.875 -1.875 -0.292 -0.187 -0.988
-5.750 -1.034 1.872 1.377 1.782 1.782 1.377 1.872 -1.034
2 -0.988 2.866 0.846 1.694 1.443 1.942 1.797 1.284 1.433
-1.034 -5.750 -0.756 -1.185 -2.376 0.226 -2.187 -1.044 -0.876
chi0(G,G') at the 2 th omega 22.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 3.017 -0.272 -0.242 0.254 -1.367 -1.367 0.254 -0.242 -0.272
-1.954 -0.418 0.482 0.409 0.488 0.488 0.409 0.482 -0.418
2 -0.272 3.017 0.661 1.372 2.330 0.618 1.393 1.027 1.288
-0.418 -1.954 -0.155 -0.240 -0.825 0.678 -0.474 -0.264 0.087
chi0(G,G') at the 3 th omega 23.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.680 -0.735 0.435 0.374 -1.079 -1.079 0.374 0.435 -0.735
-2.127 -0.004 0.580 0.955 0.507 0.507 0.955 0.580 -0.004
2 -0.735 0.680 0.620 1.245 1.433 1.033 1.005 0.901 1.766
-0.004 -2.127 -0.847 -0.367 -0.429 -0.057 -0.607 -0.458 -0.110
chi0(G,G') at the 4 th omega 24.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.023 -0.986 0.726 0.407 -0.720 -0.720 0.407 0.726 -0.986
-1.096 -0.349 0.165 0.386 0.177 0.177 0.386 0.165 -0.349
2 -0.986 0.023 0.777 1.160 1.331 1.378 0.781 0.716 1.220
-0.349 -1.096 -0.142 -0.074 -0.065 0.043 -0.007 -0.046 0.048
chi0(G,G') at the 5 th omega 25.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.495 -0.586 0.942 0.688 -0.228 -0.228 0.688 0.942 -0.586
-3.269 -0.915 0.435 0.708 0.283 0.283 0.708 0.435 -0.915
2 -0.586 -0.495 0.653 0.929 0.954 1.217 0.151 0.433 1.684
-0.915 -3.269 -0.458 0.057 0.019 0.551 0.350 0.007 0.975
chi0(G,G') at the 6 th omega 26.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.045 -0.390 1.276 1.045 -0.083 -0.083 1.045 1.276 -0.390
-1.149 -0.174 0.336 0.376 0.219 0.219 0.376 0.336 -0.174
2 -0.390 -1.044 0.588 0.643 0.626 1.382 -0.251 0.201 1.560
-0.174 -1.149 -0.068 -0.116 -0.124 0.224 -0.213 -0.147 0.299
chi0(G,G') at the 7 th omega 27.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.260 -0.717 1.370 1.517 -0.001 -0.001 1.517 1.370 -0.717
-2.873 -0.086 0.718 1.124 0.081 0.081 1.123 0.718 -0.086
2 -0.717 -2.260 0.240 0.509 0.278 0.977 -0.028 0.239 1.676
-0.086 -2.873 -0.504 -0.287 -0.807 0.958 -0.068 -0.105 1.340
chi0(G,G') at the 8 th omega 28.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.112 -0.656 1.015 0.202 0.301 0.301 0.202 1.015 -0.656
-3.189 -0.696 0.526 1.154 0.506 0.506 1.154 0.526 -0.696
2 -0.656 0.112 0.613 1.196 1.199 1.435 -0.373 0.408 0.465
-0.696 -3.189 -0.306 -0.187 0.174 0.172 0.091 -0.114 0.890
chi0(G,G') at the 9 th omega 29.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.261 -0.396 1.564 0.782 0.059 0.059 0.782 1.564 -0.396
-3.095 -0.413 0.624 0.567 0.259 0.259 0.567 0.624 -0.413
2 -0.396 -1.261 0.499 0.761 0.268 0.612 -0.972 -0.098 0.981
-0.413 -3.095 -0.509 0.301 0.184 0.939 -0.093 0.072 1.503
chi0(G,G') at the 10 th omega 30.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.361 -0.461 1.224 0.915 1.066 1.066 0.915 1.224 -0.461
-2.088 -0.643 0.517 0.499 0.282 0.282 0.499 0.517 -0.643
2 -0.461 -0.361 0.834 0.532 0.462 1.359 -1.063 -0.072 0.293
-0.643 -2.088 -0.053 -0.017 0.434 0.002 -0.196 -0.119 -0.003
chi0(G,G') at the 11 th omega 31.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.595 -0.307 1.954 1.349 0.798 0.798 1.349 1.954 -0.307
-1.880 -0.255 0.444 0.415 0.653 0.653 0.415 0.444 -0.255
2 -0.307 -1.595 0.496 0.337 -0.509 1.181 -1.371 -0.235 1.022
-0.255 -1.880 -0.057 -0.114 -0.280 0.360 -0.578 -0.265 0.531
Average fulfillment of the sum rule on Im[epsilon] for q-point 8 : 80.74 [%]
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.7034756000E+00 7.7034756000E+00 7.7034756000E+00 Bohr
amu 6.94100000E+00 1.89984032E+01
ecut 1.50000000E+01 Hartree
ecuteps 3.00000000E+00 Hartree
ecutwfn 1.50000000E+01 Hartree
etotal1 -2.4319232531E+01
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
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 0.00000000E+00 Hartree
freqremax3 7.34986508E-01 Hartree
freqremax4 1.13922909E+00 Hartree
freqremin1 0.00000000E+00 Hartree
freqremin2 0.00000000E+00 Hartree
freqremin3 0.00000000E+00 Hartree
freqremin4 7.71735833E-01 Hartree
getden1 0
getden2 1
getden3 0
getden4 0
getwfk1 0
getwfk2 0
getwfk3 2
getwfk4 2
gwcalctyp 2
iscf1 7
iscf2 -2
iscf3 7
iscf4 7
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
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.17887193E+01
P mkmem 8
natom 2
nband1 10
nband2 50
nband3 50
nband4 50
nbdbuf1 0
nbdbuf2 4
nbdbuf3 0
nbdbuf4 0
ndtset 4
nfreqim1 -1
nfreqim2 -1
nfreqim3 5
nfreqim4 0
nfreqre1 -1
nfreqre2 -1
nfreqre3 21
nfreqre4 11
ngfft 20 20 20
nkpt 8
nomegasf 250
npweps1 0
npweps2 0
npweps3 27
npweps4 27
npwwfn1 0
npwwfn2 0
npwwfn3 331
npwwfn4 331
nstep 50
nsym 48
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 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
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 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 0
optdriver3 3
optdriver4 3
prtsuscep 1
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 225
spmeth 1
strten1 1.3215284620E-02 1.3215284620E-02 1.3215284620E-02
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
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
tolvrs1 1.00000000E-12
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolvrs4 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-12
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
typat 1 2
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
-2.0382518572E+00 -4.3552371229E-18 4.3552371229E-18
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-3.8517378000E+00 -8.2302054061E-18 8.2302054061E-18
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 -5.0000000000E-01 -5.0000000000E-01
znucl 3.00000 9.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 5.6 wall= 5.7
================================================================================
Calculation completed.
.Delivered 3 WARNINGs and 7 COMMENTs to log file.
+Overall time at end (sec) : cpu= 5.6 wall= 5.7
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