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.Version 9.3.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu10.2 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 : Sat 9 Jan 2021.
- ( at 07h06 )
- input file -> /home/buildbot/ABINIT/scope_gnu_10.2_s64/trunk_beauty/tests/TestBot_MPI64/tutoparal_tmbt_1_MPI64-tmbt_2_MPI64-tmbt_3_MPI64/tmbt_3.abi
- output file -> tmbt_3_MPI64.abo
- root for input files -> tmbt_3_MPI64i
- root for output files -> tmbt_3_MPI64o
Symmetries : space group P3_2 2 1 (#154); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 60 mpssoang = 3 mqgrid = 3001
natom = 9 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 6 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 50 mffmem = 1 mkmem = 1
mpw = 7899 nfft = 174960 nkpt = 9
================================================================================
P This job should need less than 58.993 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 54.240 Mbytes ; DEN or POT disk file : 1.337 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 3 , fftalg0 =312 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 9.2843000799E+00 9.2843000799E+00 1.0213270550E+01 Bohr
amu 2.80855000E+01 1.59994000E+01
ecut 3.60000000E+01 Hartree
ecuteps 8.00000000E+00 Hartree
ecutwfn 3.60000000E+01 Hartree
- fftalg 312
freqremax 1.46997302E+00 Hartree
gwcalctyp 2
irdwfk 1
istwfk 1 0 1 0 0 0 0 0 0
ixc -1012
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
0.00000000E+00 0.00000000E+00 3.33333333E-01
2.50000000E-01 0.00000000E+00 3.33333333E-01
5.00000000E-01 0.00000000E+00 3.33333333E-01
-2.50000000E-01 0.00000000E+00 3.33333333E-01
2.50000000E-01 2.50000000E-01 3.33333333E-01
kptrlatt 4 0 0 0 4 0 0 0 3
kptrlen 3.06398116E+01
P mkmem 1
natom 9
nband 50
nfreqim 5
nfreqre 20
ngfft 54 54 60
nkpt 9
npweps 811
npwwfn 7899
nstep 200
nsym 6
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 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
optdriver 3
rprim 5.0000000000E-01 -8.6602540378E-01 0.0000000000E+00
5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
spgroup 154
spmeth 1
symrel 1 0 0 0 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
0 1 0 -1 -1 0 0 0 1 0 1 0 1 0 0 0 0 -1
-1 -1 0 1 0 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
timopt -1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
-0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 -0.3333333
0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.3333333
typat 1 1 1 2 2 2 2 2 2
wtk 0.02083 0.12500 0.06250 0.12500 0.04167 0.12500
0.12500 0.12500 0.25000
xangst 1.1422818000E+00 -1.9784901142E+00 0.0000000000E+00
1.1422818000E+00 1.9784901142E+00 3.6030866667E+00
-2.2845636000E+00 4.0347989381E-18 1.8015433333E+00
1.6876292400E+00 -6.0843889532E-01 6.4855560000E-01
-1.3707381600E+00 -1.1573103463E+00 2.4500989333E+00
-3.1689108000E-01 1.7657492417E+00 4.2516422667E+00
-3.1689108000E-01 -1.7657492417E+00 -6.4855560000E-01
1.6876292400E+00 6.0843889532E-01 2.9545310667E+00
-1.3707381600E+00 1.1573103463E+00 1.1529877333E+00
xcart 2.1585997686E+00 -3.7388044724E+00 0.0000000000E+00
2.1585997686E+00 3.7388044724E+00 6.8088470331E+00
-4.3171995372E+00 7.6246649943E-18 3.4044235165E+00
3.1891570774E+00 -1.1497828807E+00 1.2255924659E+00
-2.5903197223E+00 -2.1869996053E+00 4.6300159825E+00
-5.9883735515E-01 3.3367824861E+00 8.0344394990E+00
-5.9883735515E-01 -3.3367824861E+00 -1.2255924659E+00
3.1891570774E+00 1.1497828807E+00 5.5832545671E+00
-2.5903197223E+00 2.1869996053E+00 2.1788310506E+00
xred 4.6500000000E-01 -1.1657958272E-17 0.0000000000E+00
-1.1657958272E-17 4.6500000000E-01 6.6666666667E-01
-4.6500000000E-01 -4.6500000000E-01 3.3333333333E-01
4.1500000000E-01 2.7200000000E-01 1.2000000000E-01
-1.4300000000E-01 -4.1500000000E-01 4.5333333333E-01
-2.7200000000E-01 1.4300000000E-01 7.8666666667E-01
1.4300000000E-01 -2.7200000000E-01 -1.2000000000E-01
2.7200000000E-01 4.1500000000E-01 5.4666666667E-01
-4.1500000000E-01 -1.4300000000E-01 2.1333333333E-01
znucl 14.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 64, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 9, nkpt: 9, mband: 50, nsppol: 1, nspinor: 1, nspden: 1, mpw: 7899, }
cutoff_energies: {ecut: 36.0, pawecutdg: -1.0, }
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 3, gwcalctyp: 2, }
...
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)= 4.6421500 -8.0404397 0.0000000 G(1)= 0.1077087 -0.0621857 0.0000000
R(2)= 4.6421500 8.0404397 0.0000000 G(2)= 0.1077087 0.0621857 0.0000000
R(3)= 0.0000000 0.0000000 10.2132705 G(3)= 0.0000000 0.0000000 0.0979118
Unit cell volume ucvol= 7.6241917E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/scope_gnu_10.2_s64/trunk_beauty/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Si.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT/scope_gnu_10.2_s64/trunk_beauty/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Si.psp8
- Si ONCVPSP-3.3.0 r_core= 1.60303 1.72197 1.91712
- 14.00000 4.00000 171102 znucl, zion, pspdat
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 6.67004110
--- l ekb(1:nproj) -->
0 5.565958 0.856966
1 2.726111 0.629828
2 -2.124804 -0.444604
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/scope_gnu_10.2_s64/trunk_beauty/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/O.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT/scope_gnu_10.2_s64/trunk_beauty/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/O.psp8
- O ONCVPSP-3.3.0 r_core= 1.35509 1.45563 1.35509
- 8.00000 6.00000 171101 znucl, zion, pspdat
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 1
extension_switch 1
pspatm : epsatm= 6.27558977
--- l ekb(1:nproj) -->
0 6.026028 0.816167
1 -4.798959 -1.172522
2 -1.033686
pspatm: atomic psp has been read and splines computed
2.76785577E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 9
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.02083
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 0.12500
5) 0.00000000E+00 0.00000000E+00 3.33333333E-01 0.04167
6) 2.50000000E-01 0.00000000E+00 3.33333333E-01 0.12500
7) 5.00000000E-01 0.00000000E+00 3.33333333E-01 0.12500
8) -2.50000000E-01 0.00000000E+00 3.33333333E-01 0.12500
9) 2.50000000E-01 2.50000000E-01 3.33333333E-01 0.25000
Together with 6 symmetry operations and time-reversal symmetry
yields 48 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 9
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.02083
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 0.12500
5) 0.00000000E+00 0.00000000E+00 3.33333333E-01 0.04167
6) 2.50000000E-01 0.00000000E+00 3.33333333E-01 0.12500
7) 5.00000000E-01 0.00000000E+00 3.33333333E-01 0.12500
8) -2.50000000E-01 0.00000000E+00 3.33333333E-01 0.12500
9) 2.50000000E-01 2.50000000E-01 3.33333333E-01 0.25000
Together with 6 symmetry operations and time-reversal symmetry
yields 48 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 32x 32x 45
total number of points = 46080
- screening: taking advantage of time-reversal symmetry
- Maximum band index for partially occupied states nbvw = 24
- Remaining bands to be divided among processors nbcw = 26
- Number of bands treated by each node ~0
Number of electrons calculated from density = 48.0000; Expected = 48.0000
average of density, n = 0.062957
r_s = 1.5594
omega_plasma = 24.2036 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 2.105263E+00 0.000000E+00
3 4.210526E+00 0.000000E+00
4 6.315789E+00 0.000000E+00
5 8.421053E+00 0.000000E+00
6 1.052632E+01 0.000000E+00
7 1.263158E+01 0.000000E+00
8 1.473684E+01 0.000000E+00
9 1.684211E+01 0.000000E+00
10 1.894737E+01 0.000000E+00
11 2.105263E+01 0.000000E+00
12 2.315789E+01 0.000000E+00
13 2.526316E+01 0.000000E+00
14 2.736842E+01 0.000000E+00
15 2.947368E+01 0.000000E+00
16 3.157895E+01 0.000000E+00
17 3.368421E+01 0.000000E+00
18 3.578947E+01 0.000000E+00
19 3.789474E+01 0.000000E+00
20 4.000000E+01 0.000000E+00
21 0.000000E+00 4.739066E+00
22 0.000000E+00 1.226186E+01
23 0.000000E+00 2.420356E+01
24 0.000000E+00 4.315982E+01
25 0.000000E+00 7.325102E+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 -18.191 0.000 1.934 0.875 -3.868 -1.750 1.934 0.875
0.000 -0.000 -0.000 -3.350 1.515 -0.000 -0.000 3.350 -1.515
chi0(G,G') at the 2 th omega 2.1053 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 -18.617 0.000 2.011 0.886 -3.968 -1.796 1.957 0.911
0.000 -0.137 -0.000 -3.420 1.563 -0.031 -0.014 3.451 -1.548
chi0(G,G') at the 3 th omega 4.2105 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 -20.075 0.000 2.189 0.961 -4.309 -1.955 2.120 0.994
0.000 -0.176 0.000 -3.712 1.702 -0.040 -0.019 3.752 -1.684
chi0(G,G') at the 4 th omega 6.3158 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 -23.424 -0.000 2.628 1.144 -5.097 -2.310 2.469 1.166
0.000 -0.323 0.000 -4.368 2.007 -0.092 -0.013 4.460 -1.994
chi0(G,G') at the 5 th omega 8.4211 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 -32.792 -0.000 3.919 1.228 -6.999 -3.293 3.079 2.065
0.000 -2.895 -0.000 -5.818 3.094 -0.485 -0.483 6.303 -2.611
chi0(G,G') at the 6 th omega 10.5263 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 -40.541 -0.000 9.367 -0.515 -10.218 -4.830 0.852 5.346
-0.000 -27.426 0.000 -6.391 5.875 -4.916 -3.384 11.307 -2.491
chi0(G,G') at the 7 th omega 12.6316 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
2 -0.000 -15.262 0.000 9.815 -5.990 -1.747 0.668 -8.068 5.321
-0.000 -37.885 -0.000 3.650 2.686 -10.324 -6.530 6.675 3.844
chi0(G,G') at the 8 th omega 14.7368 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 -16.222 0.000 11.825 -2.583 -1.556 -1.703 -10.269 4.285
-0.000 -39.381 -0.000 5.030 3.457 -12.755 -3.965 7.725 0.508
chi0(G,G') at the 9 th omega 16.8421 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 1.283 0.000 5.185 -7.384 5.013 3.147 -10.197 4.237
-0.000 -37.077 0.000 8.782 0.629 -8.881 -6.710 0.099 6.080
chi0(G,G') at the 10 th omega 18.9474 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 18.020 0.000 0.218 -1.289 5.395 4.628 -5.613 -3.339
-0.000 -25.096 -0.000 6.355 -4.599 -3.366 1.183 -2.989 3.416
chi0(G,G') at the 11 th omega 21.0526 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 18.081 -0.000 -3.101 0.309 5.778 0.528 -2.678 -0.837
0.000 -17.839 0.000 4.882 -0.788 0.244 0.661 -5.126 0.127
chi0(G,G') at the 12 th omega 23.1579 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 18.831 -0.000 -1.817 -0.578 2.404 0.713 -0.587 -0.135
0.000 -12.366 -0.000 1.727 -0.490 0.710 -0.256 -2.437 0.745
chi0(G,G') at the 13 th omega 25.2632 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 12.826 -0.000 -0.696 -0.579 1.954 0.790 -1.258 -0.211
-0.000 -5.804 -0.000 1.854 -0.578 -0.324 -0.213 -1.530 0.791
chi0(G,G') at the 14 th omega 27.3684 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
2 0.000 11.331 -0.000 -0.842 -0.243 1.912 0.983 -1.070 -0.739
-0.000 -4.152 -0.000 1.722 -0.994 -0.132 0.286 -1.590 0.708
chi0(G,G') at the 15 th omega 29.4737 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000
2 0.000 9.569 0.000 -0.559 0.047 1.070 0.327 -0.510 -0.374
-0.000 -1.576 0.000 0.912 -0.405 0.028 0.243 -0.940 0.162
No. of calculated frequencies > 15, stop printing
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 2.3036
dielectric constant without local fields = 2.4419
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 21.24 [%]
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
0.434 -0.010 0.010 0.009 0.001 -0.021 0.021 -0.001 -0.009
-0.000 -0.003 -0.003 0.001 -0.001 0.000 0.000 -0.001 0.001
1 2 3 4 5 6 7 8 9
0.434 -0.010 0.010 0.009 0.001 -0.021 0.021 -0.001 -0.009
-0.000 0.003 0.003 -0.001 0.001 -0.000 -0.000 0.001 -0.001
Upper and lower wings at the 2 th omega 2.1053 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.427 -0.010 0.010 0.009 0.001 -0.021 0.021 -0.001 -0.009
-0.002 -0.003 -0.003 0.001 -0.001 0.000 0.000 -0.001 0.001
1 2 3 4 5 6 7 8 9
0.427 -0.010 0.010 0.009 0.001 -0.021 0.021 -0.001 -0.009
-0.002 0.003 0.003 -0.001 0.001 -0.000 -0.000 0.001 -0.001
Upper and lower wings at the 3 th omega 4.2105 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.403 -0.010 0.010 0.009 0.001 -0.021 0.021 -0.001 -0.009
-0.002 -0.003 -0.003 0.001 -0.001 0.000 0.000 -0.001 0.001
1 2 3 4 5 6 7 8 9
0.403 -0.010 0.010 0.009 0.001 -0.021 0.021 -0.001 -0.009
-0.002 0.003 0.003 -0.001 0.001 -0.000 -0.000 0.001 -0.001
Upper and lower wings at the 4 th omega 6.3158 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.349 -0.010 0.010 0.009 0.001 -0.020 0.020 -0.001 -0.009
-0.005 -0.003 -0.003 0.001 -0.001 0.001 0.000 -0.001 0.001
1 2 3 4 5 6 7 8 9
0.349 -0.010 0.010 0.009 0.001 -0.020 0.020 -0.001 -0.009
-0.005 0.003 0.003 -0.001 0.001 -0.000 -0.001 0.001 -0.001
Upper and lower wings at the 5 th omega 8.4211 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.254 -0.009 0.008 0.008 0.001 -0.020 0.020 -0.001 -0.009
-0.053 -0.001 -0.005 0.002 -0.003 0.002 -0.001 -0.001 0.000
1 2 3 4 5 6 7 8 9
0.254 -0.008 0.009 0.009 0.001 -0.020 0.020 -0.001 -0.008
-0.053 0.005 0.001 -0.000 0.001 0.001 -0.002 0.003 -0.002
Upper and lower wings at the 6 th omega 10.5263 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.179 -0.008 0.007 0.008 0.002 -0.020 0.018 0.003 -0.012
-0.203 -0.001 -0.004 -0.003 -0.003 0.013 -0.012 -0.000 0.005
1 2 3 4 5 6 7 8 9
0.179 -0.007 0.008 0.012 -0.003 -0.018 0.020 -0.002 -0.008
-0.203 0.004 0.001 -0.005 0.000 0.012 -0.013 0.003 0.003
Upper and lower wings at the 7 th omega 12.6316 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.251 -0.019 0.011 0.006 0.012 -0.032 0.025 0.011 -0.022
-0.316 0.006 -0.016 0.000 -0.006 0.013 -0.011 0.001 0.003
1 2 3 4 5 6 7 8 9
0.251 -0.011 0.019 0.022 -0.011 -0.025 0.032 -0.012 -0.006
-0.316 0.016 -0.006 -0.003 -0.001 0.011 -0.013 0.006 -0.000
Upper and lower wings at the 8 th omega 14.7368 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.225 -0.026 0.023 0.012 -0.006 -0.016 0.021 -0.008 -0.003
-0.318 -0.004 -0.013 -0.005 0.006 0.010 -0.018 0.019 -0.011
1 2 3 4 5 6 7 8 9
0.225 -0.023 0.026 0.003 0.008 -0.021 0.016 0.006 -0.012
-0.318 0.013 0.004 0.011 -0.019 0.018 -0.010 -0.006 0.005
Upper and lower wings at the 9 th omega 16.8421 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.137 -0.028 0.027 0.015 -0.003 -0.035 0.042 -0.017 -0.002
-0.457 -0.008 -0.011 -0.004 -0.008 0.018 -0.011 -0.012 0.017
1 2 3 4 5 6 7 8 9
0.137 -0.027 0.028 0.002 0.017 -0.042 0.035 0.003 -0.015
-0.457 0.011 0.008 -0.017 0.012 0.011 -0.018 0.008 0.004
Upper and lower wings at the 10 th omega 18.9474 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.074 -0.056 0.047 -0.014 0.039 -0.052 0.034 0.017 -0.023
-0.665 -0.006 -0.030 -0.038 0.017 0.026 -0.026 -0.016 0.037
1 2 3 4 5 6 7 8 9
0.074 -0.047 0.056 0.023 -0.017 -0.034 0.052 -0.039 0.014
-0.665 0.030 0.006 -0.037 0.016 0.026 -0.026 -0.017 0.038
Upper and lower wings at the 11 th omega 21.0526 0.0000 [eV]
1 2 3 4 5 6 7 8 9
-0.091 -0.001 0.015 0.037 0.013 -0.077 0.059 0.040 -0.072
-0.904 -0.023 0.018 -0.054 0.004 0.087 -0.082 -0.019 0.064
1 2 3 4 5 6 7 8 9
-0.091 -0.015 0.001 0.072 -0.040 -0.059 0.077 -0.013 -0.037
-0.904 -0.018 0.023 -0.064 0.019 0.082 -0.087 -0.004 0.054
Upper and lower wings at the 12 th omega 23.1579 0.0000 [eV]
1 2 3 4 5 6 7 8 9
-0.167 -0.049 0.089 0.139 0.005 -0.298 0.301 -0.012 -0.135
-1.529 -0.082 0.034 -0.101 0.089 -0.016 -0.009 -0.015 0.051
1 2 3 4 5 6 7 8 9
-0.167 -0.089 0.049 0.135 0.012 -0.301 0.298 -0.005 -0.139
-1.529 -0.034 0.082 -0.051 0.015 0.009 0.016 -0.089 0.101
Upper and lower wings at the 13 th omega 25.2632 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.812 -0.047 -0.003 0.404 -0.261 -0.086 0.116 0.170 -0.343
-4.305 0.065 -0.080 0.226 0.013 -0.439 0.412 0.067 -0.280
1 2 3 4 5 6 7 8 9
0.812 0.003 0.047 0.343 -0.170 -0.116 0.086 0.261 -0.404
-4.305 0.080 -0.065 0.280 -0.067 -0.412 0.439 -0.013 -0.226
Upper and lower wings at the 14 th omega 27.3684 0.0000 [eV]
1 2 3 4 5 6 7 8 9
2.945 0.029 0.019 -0.108 0.044 0.076 -0.073 -0.054 0.114
-0.529 -0.068 0.071 0.112 -0.060 -0.104 0.134 -0.030 -0.052
1 2 3 4 5 6 7 8 9
2.945 -0.019 -0.029 -0.114 0.054 0.073 -0.076 -0.044 0.108
-0.529 -0.071 0.068 0.052 0.030 -0.134 0.104 0.060 -0.112
Upper and lower wings at the 15 th omega 29.4737 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.958 0.033 -0.003 -0.045 0.018 0.050 -0.057 0.003 0.031
-0.115 -0.037 0.050 0.028 -0.002 -0.050 0.050 0.002 -0.028
1 2 3 4 5 6 7 8 9
1.958 0.003 -0.033 -0.031 -0.003 0.057 -0.050 -0.018 0.045
-0.115 -0.050 0.037 0.028 -0.002 -0.050 0.050 0.002 -0.028
Upper and lower wings at the 16 th omega 31.5789 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.657 0.045 -0.016 -0.040 0.021 0.034 -0.043 0.007 0.021
-0.107 -0.030 0.051 0.036 -0.004 -0.083 0.095 -0.030 -0.013
1 2 3 4 5 6 7 8 9
1.657 0.016 -0.045 -0.021 -0.007 0.043 -0.034 -0.021 0.040
-0.107 -0.051 0.030 0.013 0.030 -0.095 0.083 0.004 -0.036
Upper and lower wings at the 17 th omega 33.6842 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.507 0.040 -0.026 -0.031 -0.000 0.071 -0.076 0.013 0.023
-0.069 -0.009 0.031 -0.002 0.019 -0.044 0.039 -0.005 -0.008
1 2 3 4 5 6 7 8 9
1.507 0.026 -0.040 -0.023 -0.013 0.076 -0.071 0.000 0.031
-0.069 -0.031 0.009 0.008 0.005 -0.039 0.044 -0.019 0.002
Upper and lower wings at the 18 th omega 35.7895 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.405 0.019 -0.013 -0.021 0.003 0.040 -0.044 0.008 0.013
-0.049 -0.004 0.015 0.014 -0.001 -0.021 0.020 0.005 -0.016
1 2 3 4 5 6 7 8 9
1.405 0.013 -0.019 -0.013 -0.008 0.044 -0.040 -0.003 0.021
-0.049 -0.015 0.004 0.016 -0.005 -0.020 0.021 0.001 -0.014
Upper and lower wings at the 19 th omega 37.8947 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.364 0.026 -0.023 -0.023 -0.002 0.053 -0.053 0.004 0.021
-0.016 0.005 0.013 0.002 0.004 -0.011 0.009 0.003 -0.007
1 2 3 4 5 6 7 8 9
1.364 0.023 -0.026 -0.021 -0.004 0.053 -0.053 0.002 0.023
-0.016 -0.013 -0.005 0.007 -0.003 -0.009 0.011 -0.004 -0.002
Upper and lower wings at the 20 th omega 40.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.286 0.015 -0.015 -0.016 -0.001 0.034 -0.034 0.001 0.016
-0.004 0.005 0.005 -0.001 0.002 -0.002 0.000 0.002 -0.002
1 2 3 4 5 6 7 8 9
1.286 0.015 -0.015 -0.016 -0.001 0.034 -0.034 0.001 0.016
-0.004 -0.005 -0.005 0.002 -0.002 -0.000 0.002 -0.002 0.001
Upper and lower wings at the 21 th omega 0.0000 4.7391 [eV]
1 2 3 4 5 6 7 8 9
0.467 -0.010 0.010 0.009 0.001 -0.021 0.021 -0.001 -0.009
0.000 -0.003 -0.003 0.000 -0.001 0.000 0.000 -0.001 0.000
1 2 3 4 5 6 7 8 9
0.467 -0.010 0.010 0.009 0.001 -0.021 0.021 -0.001 -0.009
0.000 0.003 0.003 -0.000 0.001 -0.000 -0.000 0.001 -0.000
Upper and lower wings at the 22 th omega 0.0000 12.2619 [eV]
1 2 3 4 5 6 7 8 9
0.587 -0.009 0.009 0.009 0.001 -0.020 0.020 -0.001 -0.009
-0.000 -0.003 -0.003 0.000 -0.000 0.000 0.000 -0.000 0.000
1 2 3 4 5 6 7 8 9
0.587 -0.009 0.009 0.009 0.001 -0.020 0.020 -0.001 -0.009
-0.000 0.003 0.003 -0.000 0.000 -0.000 -0.000 0.000 -0.000
Upper and lower wings at the 23 th omega 0.0000 24.2036 [eV]
1 2 3 4 5 6 7 8 9
0.755 -0.006 0.006 0.007 0.000 -0.014 0.014 -0.000 -0.007
0.000 -0.002 -0.002 0.000 -0.000 0.000 0.000 -0.000 0.000
1 2 3 4 5 6 7 8 9
0.755 -0.006 0.006 0.007 0.000 -0.014 0.014 -0.000 -0.007
0.000 0.002 0.002 -0.000 0.000 -0.000 -0.000 0.000 -0.000
Upper and lower wings at the 24 th omega 0.0000 43.1598 [eV]
1 2 3 4 5 6 7 8 9
0.886 -0.003 0.003 0.004 0.000 -0.008 0.008 -0.000 -0.004
0.000 -0.001 -0.001 0.000 -0.000 0.000 0.000 -0.000 0.000
1 2 3 4 5 6 7 8 9
0.886 -0.003 0.003 0.004 0.000 -0.008 0.008 -0.000 -0.004
0.000 0.001 0.001 -0.000 0.000 -0.000 -0.000 0.000 -0.000
Upper and lower wings at the 25 th omega 0.0000 73.2510 [eV]
1 2 3 4 5 6 7 8 9
0.953 -0.001 0.001 0.002 0.000 -0.003 0.003 -0.000 -0.002
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
0.953 -0.001 0.001 0.002 0.000 -0.003 0.003 -0.000 -0.002
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 -3.106 -0.149 0.395 0.962 0.815 -0.072 0.815 -0.072 -0.897
-0.000 -0.258 -0.684 -0.000 -0.044 0.019 0.044 -0.019 -0.000
2 -0.149 -19.083 -0.100 2.779 1.177 -3.380 -2.420 1.498 0.388
0.258 -0.000 -0.173 -4.814 2.115 0.222 0.038 3.038 -0.673
chi0(G,G') at the 2 th omega 2.1053 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.202 -0.150 0.414 0.986 0.839 -0.072 0.838 -0.072 -0.924
-0.027 -0.265 -0.703 0.007 -0.039 0.020 0.053 -0.021 -0.008
2 -0.154 -19.529 -0.102 2.881 1.190 -3.474 -2.480 1.518 0.407
0.263 -0.143 -0.181 -4.905 2.176 0.196 0.020 3.132 -0.691
chi0(G,G') at the 3 th omega 4.2105 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.542 -0.161 0.463 1.066 0.922 -0.073 0.920 -0.072 -1.022
-0.038 -0.284 -0.781 0.010 -0.047 0.024 0.065 -0.024 -0.011
2 -0.165 -21.055 -0.115 3.114 1.290 -3.794 -2.688 1.664 0.451
0.281 -0.185 -0.206 -5.286 2.359 0.194 0.013 3.418 -0.762
chi0(G,G') at the 4 th omega 6.3158 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -4.424 -0.177 0.596 1.249 1.139 -0.069 1.131 -0.067 -1.286
-0.083 -0.314 -0.982 0.015 -0.072 0.034 0.113 -0.033 -0.025
2 -0.183 -24.622 -0.155 3.703 1.540 -4.555 -3.181 1.979 0.527
0.310 -0.355 -0.304 -6.177 2.810 0.189 -0.038 4.087 -0.914
chi0(G,G') at the 5 th omega 8.4211 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -6.618 -0.504 1.056 1.725 1.695 -0.208 1.497 0.016 -1.942
-2.090 -0.194 -1.359 0.244 0.461 0.195 0.767 -0.148 -0.608
2 0.084 -33.445 -0.033 5.463 1.534 -6.473 -4.130 2.740 0.743
0.534 -3.330 -0.718 -7.746 4.012 -0.750 -0.430 5.703 -1.169
chi0(G,G') at the 6 th omega 10.5263 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.847 -0.510 3.096 2.304 0.374 -0.727 0.694 -0.195 0.277
-6.744 -2.228 0.623 0.972 1.951 -0.067 1.468 0.568 -2.222
2 -1.675 -39.607 0.648 10.840 -0.324 -7.192 -5.779 -0.447 3.673
1.555 -25.753 -0.109 -8.039 7.429 -5.457 -2.944 11.657 -2.881
chi0(G,G') at the 7 th omega 12.6316 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.972 0.958 2.190 0.285 0.636 0.810 1.127 -0.272 -0.964
-5.377 -0.840 0.041 2.338 2.136 -0.868 0.081 -0.033 -0.834
2 -1.207 -15.890 -0.673 13.899 -5.073 -2.453 -1.579 -9.411 3.664
-0.409 -39.947 -0.745 0.673 3.097 -6.849 -6.554 4.073 2.901
chi0(G,G') at the 8 th omega 14.7368 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.378 1.340 1.537 -0.002 -0.197 -0.172 0.245 -0.537 -0.496
-5.878 0.559 2.017 0.647 0.809 1.290 2.316 -0.822 -2.274
2 -0.186 -14.321 0.340 13.006 -2.948 -1.329 -2.747 -10.992 2.769
-1.440 -38.317 -0.706 2.382 3.942 -10.821 -4.585 4.241 2.446
chi0(G,G') at the 9 th omega 16.8421 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.784 0.867 0.588 1.012 0.209 -1.029 -1.151 0.519 0.486
-4.999 -0.247 1.845 1.861 1.296 -0.619 1.913 -0.685 -1.685
2 -0.648 -0.961 -0.320 12.956 -5.762 3.284 1.470 -9.975 0.047
-0.627 -42.209 -0.209 8.382 1.810 -4.798 -11.738 0.102 5.798
chi0(G,G') at the 10 th omega 18.9474 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.708 0.551 -0.779 -0.151 -0.691 -0.270 -1.173 -0.046 0.931
-3.112 0.726 1.174 1.773 1.306 -0.556 1.209 -0.115 -0.963
2 0.353 17.879 0.408 4.277 -4.333 3.498 4.322 -6.099 -4.713
-0.841 -27.905 0.384 9.114 -3.121 -2.198 -1.060 -4.191 1.218
chi0(G,G') at the 11 th omega 21.0526 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 3.187 -0.184 -0.607 -1.561 -0.891 0.539 -0.712 0.125 1.106
-1.996 0.396 0.231 1.462 0.918 -0.317 0.522 -0.162 -0.495
2 0.435 20.134 -0.535 -1.324 -0.851 4.154 2.800 -1.403 -1.236
-0.039 -18.833 0.178 8.585 -1.554 -0.680 -1.373 -4.594 -2.159
chi0(G,G') at the 12 th omega 23.1579 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.412 -0.181 -0.143 -1.196 -0.918 0.173 -0.574 0.055 0.719
-0.693 0.144 -0.140 0.337 0.356 -0.008 0.349 0.068 -0.267
2 0.215 18.979 0.129 -0.937 -2.471 2.477 1.762 0.052 0.316
0.085 -11.676 0.456 4.679 -1.986 0.329 -0.266 -2.297 -1.033
chi0(G,G') at the 13 th omega 25.2632 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.742 0.164 0.028 -0.637 -0.514 0.119 -0.497 0.172 0.562
-0.282 -0.010 0.270 0.112 0.034 -0.056 0.281 -0.221 -0.214
2 -0.090 12.918 -0.120 0.459 -1.428 1.938 1.101 -0.195 0.180
-0.138 -6.792 0.158 3.863 -1.070 -0.492 -0.797 -1.637 0.026
chi0(G,G') at the 14 th omega 27.3684 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.336 0.055 -0.109 -0.505 -0.432 0.058 -0.474 0.081 0.459
-0.142 0.027 0.203 0.141 0.142 -0.007 0.216 0.003 -0.023
2 -0.004 12.067 0.007 -1.493 -0.705 1.346 1.510 -0.276 -0.134
-0.061 -4.209 0.010 4.063 -1.580 -0.142 -0.076 -1.240 0.187
chi0(G,G') at the 15 th omega 29.4737 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.053 0.058 -0.084 -0.353 -0.373 0.063 -0.298 0.011 0.284
-0.111 0.084 0.194 0.148 0.112 -0.030 0.033 -0.032 -0.050
2 0.044 10.042 -0.002 -1.029 -0.293 0.826 0.712 -0.179 -0.103
-0.092 -1.901 -0.023 2.319 -1.055 -0.046 0.041 -0.711 -0.039
No. of calculated frequencies > 15, stop printing
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 34.94 [%]
--------------------------------------------------------------------------------
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 -10.226 -0.046 0.762 1.727 1.812 0.575 1.812 0.575 -1.277
-0.000 -0.079 -1.320 0.000 -0.129 0.042 0.129 -0.042 0.000
2 -0.046 -21.240 -0.307 3.321 1.477 -3.871 -3.051 1.766 0.028
0.079 -0.000 -0.532 -5.752 2.670 0.196 0.055 3.451 -0.048
chi0(G,G') at the 2 th omega 2.1053 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -10.508 -0.044 0.795 1.765 1.860 0.591 1.857 0.592 -1.318
-0.084 -0.076 -1.351 0.013 -0.121 0.050 0.149 -0.040 -0.011
2 -0.044 -21.727 -0.312 3.435 1.491 -3.979 -3.120 1.793 0.033
0.076 -0.157 -0.552 -5.854 2.741 0.162 0.034 3.558 -0.054
chi0(G,G') at the 3 th omega 4.2105 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -11.491 -0.037 0.875 1.895 2.024 0.648 2.018 0.650 -1.465
-0.114 -0.061 -1.481 0.016 -0.141 0.061 0.179 -0.048 -0.016
2 -0.034 -23.396 -0.348 3.696 1.600 -4.349 -3.357 1.979 0.047
0.062 -0.203 -0.620 -6.278 2.951 0.141 0.032 3.880 -0.077
chi0(G,G') at the 4 th omega 6.3158 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -13.895 0.002 1.096 2.180 2.433 0.772 2.425 0.776 -1.877
-0.225 0.006 -1.806 0.025 -0.200 0.093 0.276 -0.079 -0.044
2 0.004 -27.313 -0.425 4.344 1.857 -5.224 -3.937 2.420 0.076
-0.004 -0.402 -0.857 -7.276 3.501 0.063 -0.025 4.641 -0.120
chi0(G,G') at the 5 th omega 8.4211 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -21.234 -0.185 1.800 2.829 3.874 1.201 3.278 1.452 -2.948
-3.759 1.051 -2.158 0.092 0.465 0.329 1.268 -0.418 -1.115
2 1.003 -36.112 -0.025 6.451 1.703 -7.604 -4.726 3.347 -0.088
-0.366 -3.902 -1.430 -8.580 4.492 -1.019 -0.604 7.202 -0.420
chi0(G,G') at the 6 th omega 10.5263 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -15.731 -1.764 4.393 5.286 1.080 0.080 0.857 1.137 2.042
-20.415 -3.813 -0.809 1.645 3.264 1.404 1.679 2.109 -1.934
2 -2.420 -41.971 1.306 11.912 -0.384 -6.374 -6.787 -1.023 2.214
3.434 -25.583 -0.398 -8.364 7.422 -7.843 -1.877 12.488 -1.290
chi0(G,G') at the 7 th omega 12.6316 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -4.994 1.203 3.186 1.008 2.266 1.070 2.764 -0.854 -2.113
-18.334 -1.540 -0.217 5.002 3.363 0.049 1.541 1.084 -1.181
2 -1.935 -19.460 -0.598 15.278 -2.683 -2.400 -4.553 -10.192 1.829
-0.271 -43.703 -2.660 -2.874 4.660 -5.960 -5.409 4.181 2.073
chi0(G,G') at the 8 th omega 14.7368 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.245 1.845 2.011 -1.640 0.580 -0.077 1.289 0.029 -0.829
-20.500 2.011 2.323 1.755 2.764 3.081 3.779 1.378 -3.520
2 0.819 -16.034 0.078 13.221 -1.079 -1.664 -5.674 -7.593 -0.227
-2.603 -36.043 -0.972 0.527 5.632 -9.530 -4.606 3.656 2.506
chi0(G,G') at the 9 th omega 16.8421 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 5.250 -0.048 2.148 2.344 -0.872 -0.140 -1.170 -0.210 1.031
-18.124 -1.037 3.613 1.781 3.156 1.366 4.104 0.090 -1.850
2 -0.874 -3.325 2.415 14.990 -5.126 1.692 0.907 -11.933 -1.951
0.560 -43.810 1.156 5.129 4.916 -5.001 -10.533 0.740 3.229
chi0(G,G') at the 10 th omega 18.9474 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 9.436 0.195 -0.301 0.439 -1.798 -1.354 -2.121 -0.457 1.878
-12.021 0.596 2.521 2.210 4.124 0.542 2.667 1.235 -1.286
2 0.419 18.212 0.231 8.555 -6.860 3.388 3.368 -7.053 -3.273
-0.467 -34.452 -1.069 10.817 -0.492 -3.429 -4.650 -4.536 -0.493
chi0(G,G') at the 11 th omega 21.0526 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 10.732 0.052 -0.869 -2.431 -1.294 -0.357 -1.644 -0.575 1.882
-7.852 0.420 1.104 3.186 1.323 -0.101 1.321 0.540 -0.552
2 0.338 23.649 0.190 0.056 -3.340 4.010 4.775 -2.771 -1.294
-0.255 -21.959 0.925 9.896 -2.818 -2.575 -2.194 -4.368 -3.167
chi0(G,G') at the 12 th omega 23.1579 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 8.582 0.008 -0.332 -2.474 -1.573 -0.796 -1.347 -0.551 0.783
-3.257 0.545 0.572 0.703 1.360 0.051 0.764 0.147 -0.188
2 0.468 19.674 0.919 1.847 -4.151 3.313 3.195 -1.395 0.554
-0.280 -13.581 0.694 6.673 -2.286 -1.136 -1.125 -3.289 -1.728
chi0(G,G') at the 13 th omega 25.2632 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 6.356 -0.018 0.041 -1.176 -1.221 -0.127 -0.862 -0.319 0.802
-1.607 0.105 0.966 0.511 0.457 -0.089 1.048 -0.399 -0.302
2 0.100 14.147 -0.357 2.214 -2.695 2.583 1.409 -0.844 0.735
-0.037 -8.813 0.872 6.194 -1.474 -0.786 -1.414 -1.740 -0.433
chi0(G,G') at the 14 th omega 27.3684 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 5.120 -0.084 -0.286 -0.846 -1.107 -0.243 -1.403 -0.194 0.640
-0.842 -0.089 0.552 0.459 0.554 -0.083 0.751 -0.148 0.015
2 -0.035 14.077 -0.080 -0.872 -1.908 2.112 2.633 -0.070 0.225
0.118 -5.837 -0.013 5.922 -1.767 -0.130 -0.862 -1.570 -0.068
chi0(G,G') at the 15 th omega 29.4737 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 4.033 -0.037 -0.195 -0.710 -1.068 -0.034 -0.919 -0.159 0.396
-0.508 -0.026 0.470 0.428 0.244 -0.020 0.168 -0.017 -0.058
2 -0.004 11.499 -0.082 -0.825 -1.425 1.256 1.307 -0.393 0.028
0.046 -2.821 0.146 3.894 -1.946 -0.123 -0.310 -0.905 -0.117
No. of calculated frequencies > 15, stop printing
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 28.23 [%]
--------------------------------------------------------------------------------
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 -8.164 -0.920 0.376 1.570 1.217 -0.715 1.570 1.217 -0.715
-0.000 0.097 -0.845 0.079 -0.084 0.005 0.079 -0.084 0.005
2 -0.920 -20.398 0.207 2.734 1.197 -1.724 -3.214 2.087 0.252
-0.097 -0.000 -0.359 -5.716 2.176 -0.002 0.118 4.759 -0.751
chi0(G,G') at the 2 th omega 2.1053 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -8.397 -0.946 0.391 1.606 1.253 -0.736 1.606 1.253 -0.736
-0.069 0.094 -0.866 0.095 -0.078 -0.000 0.095 -0.078 -0.000
2 -0.943 -20.863 0.217 2.837 1.210 -1.785 -3.291 2.107 0.268
-0.109 -0.151 -0.368 -5.824 2.236 -0.022 0.099 4.889 -0.774
chi0(G,G') at the 3 th omega 4.2105 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -9.213 -1.030 0.420 1.734 1.377 -0.813 1.734 1.377 -0.813
-0.093 0.109 -0.946 0.116 -0.092 -0.002 0.116 -0.092 -0.002
2 -1.026 -22.456 0.241 3.058 1.308 -1.998 -3.553 2.288 0.300
-0.129 -0.194 -0.406 -6.257 2.413 -0.043 0.109 5.285 -0.862
chi0(G,G') at the 4 th omega 6.3158 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -11.239 -1.220 0.488 2.040 1.688 -1.023 2.040 1.688 -1.023
-0.186 0.141 -1.127 0.184 -0.133 -0.012 0.184 -0.133 -0.012
2 -1.219 -26.202 0.286 3.632 1.556 -2.508 -4.226 2.679 0.364
-0.181 -0.401 -0.519 -7.291 2.847 -0.111 0.121 6.217 -1.072
chi0(G,G') at the 5 th omega 8.4211 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -17.693 -1.871 0.379 2.695 2.995 -1.724 2.695 2.995 -1.724
-3.718 0.643 -1.942 0.762 0.233 -0.475 0.762 0.233 -0.475
2 -1.065 -34.351 0.947 5.528 1.532 -3.770 -5.387 3.210 1.005
-0.462 -3.598 -0.384 -8.737 3.918 -0.819 -0.457 8.576 -1.721
chi0(G,G') at the 6 th omega 10.5263 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -10.953 -2.825 5.087 2.994 0.294 0.408 2.994 0.294 0.408
-16.927 -4.242 -0.325 1.167 3.473 -1.366 1.167 3.473 -1.366
2 -2.489 -42.999 -0.306 12.381 -0.018 -4.772 -7.728 0.215 3.489
-0.601 -24.847 1.079 -9.160 6.438 -6.228 -2.847 15.228 -2.461
chi0(G,G') at the 7 th omega 12.6316 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -4.058 -1.501 3.168 2.173 0.245 -0.188 2.173 0.245 -0.188
-14.351 -2.792 0.096 2.263 2.084 -0.697 2.263 2.084 -0.697
2 -1.216 -21.654 0.442 15.057 -2.529 1.043 -3.716 -11.878 3.810
-1.693 -41.520 -0.954 -4.275 4.477 -3.452 -5.548 9.344 0.646
chi0(G,G') at the 8 th omega 14.7368 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.167 1.191 0.241 -0.688 1.083 -1.387 -0.688 1.083 -1.387
-15.871 -0.966 1.515 2.644 2.368 -0.866 2.644 2.368 -0.866
2 1.105 -15.643 2.756 12.380 -2.855 1.983 -3.089 -9.350 1.807
-2.847 -36.521 -0.761 -0.391 6.137 -5.496 -5.320 7.485 2.095
chi0(G,G') at the 9 th omega 16.8421 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 4.267 1.382 1.795 1.710 -0.906 0.067 1.710 -0.906 0.067
-13.893 -2.870 2.632 2.131 1.461 -1.003 2.131 1.461 -1.003
2 0.275 -4.778 1.011 14.057 -4.935 4.124 -0.741 -12.960 1.877
-1.426 -43.974 -0.610 5.544 0.993 -0.586 -12.846 4.982 7.201
chi0(G,G') at the 10 th omega 18.9474 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 7.349 1.606 -0.247 -0.704 -1.664 0.451 -0.704 -1.664 0.451
-9.203 -0.642 1.712 2.786 1.830 -1.133 2.786 1.830 -1.133
2 1.725 16.693 0.113 7.565 -5.800 2.271 6.208 -12.034 -4.304
0.157 -33.278 1.451 8.019 -2.468 1.491 -3.158 -2.411 0.027
chi0(G,G') at the 11 th omega 21.0526 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 8.506 0.821 -0.325 -2.070 -0.702 1.088 -2.070 -0.702 1.088
-6.063 -0.098 0.760 2.227 0.884 -0.443 2.227 0.884 -0.443
2 1.135 22.628 -0.331 0.941 -1.961 0.636 3.590 -5.366 -1.994
0.252 -21.918 0.446 9.895 -2.086 1.809 -2.000 -5.029 -2.028
chi0(G,G') at the 12 th omega 23.1579 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 6.649 0.285 -0.450 -1.973 -0.753 0.217 -1.973 -0.753 0.217
-2.260 0.355 0.069 0.472 0.942 -0.466 0.472 0.942 -0.466
2 0.787 20.123 0.213 1.020 -3.170 0.292 3.327 -3.062 0.589
0.006 -12.019 0.361 6.325 -1.893 0.524 -1.747 -4.278 -1.290
chi0(G,G') at the 13 th omega 25.2632 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 4.903 0.519 0.042 -0.970 -0.729 0.570 -0.970 -0.729 0.570
-1.022 -0.348 0.624 0.685 -0.055 -0.182 0.685 -0.055 -0.182
2 0.482 14.269 -0.303 1.766 -1.379 0.402 1.866 -2.434 0.752
-0.112 -8.088 0.125 5.686 -1.475 0.016 -1.820 -2.788 0.033
chi0(G,G') at the 14 th omega 27.3684 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 3.924 0.345 -0.070 -0.949 -0.605 0.451 -0.949 -0.605 0.451
-0.558 -0.118 0.357 0.527 0.211 -0.069 0.527 0.211 -0.069
2 0.249 13.493 -0.033 -1.046 -0.859 0.141 2.146 -0.884 0.120
0.188 -4.826 -0.093 5.601 -1.425 0.101 -1.218 -3.078 0.165
chi0(G,G') at the 15 th omega 29.4737 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 3.068 0.244 -0.085 -0.639 -0.637 0.301 -0.639 -0.637 0.301
-0.350 -0.043 0.233 0.175 0.038 -0.035 0.175 0.038 -0.035
2 0.245 10.882 -0.067 -0.844 -0.615 0.023 1.445 -0.814 -0.035
-0.017 -2.291 -0.024 3.525 -1.298 -0.012 -0.432 -1.850 0.088
No. of calculated frequencies > 15, stop printing
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 28.50 [%]
--------------------------------------------------------------------------------
q-point number 5 q = ( 0.000000, 0.000000, 0.333333) [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 -3.417 0.000 -0.000 0.078 0.627 0.078 0.627 0.078 0.627
-0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
2 0.000 -22.333 0.000 2.793 1.444 -5.586 -2.887 2.793 1.444
0.000 -0.000 0.000 -4.837 2.501 -0.000 -0.000 4.837 -2.501
chi0(G,G') at the 2 th omega 2.1053 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.521 0.000 -0.000 0.080 0.643 0.080 0.643 0.080 0.643
-0.030 -0.000 -0.000 0.001 0.005 0.001 0.005 0.001 0.005
2 0.000 -22.803 0.000 2.890 1.456 -5.709 -2.947 2.819 1.491
0.000 -0.158 0.000 -4.924 2.563 -0.041 -0.020 4.965 -2.542
chi0(G,G') at the 3 th omega 4.2105 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.892 0.000 -0.000 0.088 0.700 0.088 0.700 0.088 0.700
-0.042 -0.000 -0.000 0.001 0.007 0.001 0.007 0.001 0.007
2 0.000 -24.393 0.000 3.110 1.551 -6.129 -3.145 3.020 1.594
0.000 -0.199 0.000 -5.282 2.736 -0.052 -0.025 5.334 -2.711
chi0(G,G') at the 4 th omega 6.3158 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -4.857 0.000 -0.000 0.111 0.834 0.111 0.834 0.111 0.834
-0.091 -0.000 -0.000 0.002 0.012 0.002 0.012 0.002 0.012
2 0.000 -27.979 0.000 3.635 1.744 -7.101 -3.550 3.466 1.806
0.000 -0.346 0.000 -6.101 3.092 -0.098 -0.036 6.199 -3.057
chi0(G,G') at the 5 th omega 8.4211 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -7.315 0.000 0.000 0.069 1.208 0.069 1.208 0.069 1.208
-2.007 0.000 -0.000 0.201 0.078 0.201 0.078 0.201 0.078
2 -0.000 -36.526 0.000 5.113 2.012 -9.151 -4.510 4.038 2.498
-0.000 -2.609 0.000 -7.614 4.046 -0.621 -0.280 8.235 -3.765
chi0(G,G') at the 6 th omega 10.5263 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.544 -0.000 -0.000 0.084 1.105 0.084 1.105 0.084 1.105
-6.316 0.000 0.000 -0.123 0.809 -0.123 0.809 -0.123 0.809
2 -0.000 -45.674 -0.000 10.477 3.654 -11.761 -10.132 1.283 6.478
0.000 -22.401 0.000 -7.531 9.590 -5.308 -1.630 12.839 -7.959
chi0(G,G') at the 7 th omega 12.6316 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.852 0.000 0.000 0.075 0.007 0.075 0.007 0.075 0.007
-6.087 -0.000 -0.000 0.329 0.969 0.329 0.969 0.329 0.969
2 0.000 -26.480 0.000 11.933 -3.907 -6.230 -1.493 -5.702 5.400
-0.000 -36.784 -0.000 -0.305 3.979 -10.182 -5.373 10.486 1.394
chi0(G,G') at the 8 th omega 14.7368 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.573 -0.000 -0.000 -0.630 0.698 -0.630 0.698 -0.630 0.698
-6.572 -0.000 -0.000 -0.286 1.365 -0.286 1.365 -0.286 1.365
2 -0.000 -24.827 -0.000 13.549 -2.069 -7.258 -4.655 -6.291 6.724
0.000 -36.987 -0.000 -0.558 6.570 -11.455 -5.077 12.013 -1.493
chi0(G,G') at the 9 th omega 16.8421 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.316 0.000 0.000 0.377 -0.011 0.377 -0.011 0.377 -0.011
-5.507 0.000 -0.000 -0.238 1.153 -0.238 1.153 -0.238 1.153
2 -0.000 -11.291 0.000 15.244 -9.756 -2.393 1.260 -12.851 8.495
-0.000 -52.026 -0.000 6.038 4.177 -16.220 -10.537 10.182 6.360
chi0(G,G') at the 10 th omega 18.9474 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.634 -0.000 0.000 0.465 -0.776 0.465 -0.776 0.465 -0.776
-3.713 0.000 0.000 0.546 0.776 0.546 0.776 0.546 0.776
2 0.000 19.284 -0.000 5.173 -5.172 7.094 6.073 -12.267 -0.901
-0.000 -39.102 -0.000 11.178 -4.027 -10.069 -2.466 -1.109 6.493
chi0(G,G') at the 11 th omega 21.0526 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 3.476 -0.000 0.000 0.230 -1.007 0.230 -1.007 0.230 -1.007
-2.232 -0.000 0.000 0.271 0.290 0.271 0.290 0.271 0.290
2 0.000 19.564 0.000 -0.235 -3.313 8.452 3.238 -8.217 0.076
0.000 -26.836 0.000 9.623 -1.825 -4.608 -1.957 -5.015 3.782
chi0(G,G') at the 12 th omega 23.1579 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.770 -0.000 0.000 -0.108 -0.776 -0.108 -0.776 -0.108 -0.776
-0.749 0.000 0.000 0.211 0.261 0.211 0.261 0.211 0.261
2 -0.000 20.002 -0.000 -0.343 -2.845 5.388 1.740 -5.045 1.105
-0.000 -19.590 -0.000 6.023 -0.366 -2.714 -2.280 -3.309 2.647
chi0(G,G') at the 13 th omega 25.2632 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.979 -0.000 -0.000 -0.148 -0.377 -0.148 -0.377 -0.148 -0.377
-0.308 -0.000 0.000 0.092 -0.130 0.092 -0.130 0.092 -0.130
2 0.000 15.004 -0.000 -0.667 -2.525 3.920 2.565 -3.254 -0.040
-0.000 -11.434 -0.000 4.142 -1.504 -1.494 -1.435 -2.648 2.939
chi0(G,G') at the 14 th omega 27.3684 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.477 -0.000 -0.000 -0.088 -0.314 -0.088 -0.314 -0.088 -0.314
-0.180 0.000 0.000 0.022 -0.074 0.022 -0.074 0.022 -0.074
2 0.000 17.022 0.000 -0.878 -1.624 4.207 3.038 -3.329 -1.414
0.000 -8.991 0.000 4.351 -2.570 -1.415 -0.121 -2.935 2.692
chi0(G,G') at the 15 th omega 29.4737 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.189 0.000 -0.000 -0.073 -0.167 -0.073 -0.167 -0.073 -0.167
-0.122 -0.000 0.000 0.002 0.016 0.002 0.016 0.002 0.016
2 0.000 14.493 0.000 -1.171 -0.217 2.620 1.018 -1.449 -0.801
0.000 -3.769 -0.000 2.349 -1.050 -0.160 0.337 -2.189 0.713
No. of calculated frequencies > 15, stop printing
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 35.18 [%]
--------------------------------------------------------------------------------
q-point number 6 q = ( 0.250000, 0.000000, 0.333333) [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 -6.053 -0.265 0.202 0.772 1.365 0.113 1.365 0.113 -0.245
-0.000 -0.459 -0.351 -0.000 -0.432 -0.487 0.432 0.487 0.000
2 -0.265 -22.740 -0.072 3.380 1.691 -5.156 -3.384 2.523 1.135
0.459 -0.000 -0.124 -5.854 2.931 0.063 0.001 4.496 -1.965
chi0(G,G') at the 2 th omega 2.1053 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -6.230 -0.268 0.211 0.787 1.405 0.124 1.397 0.114 -0.252
-0.052 -0.472 -0.359 0.005 -0.436 -0.502 0.458 0.505 -0.002
2 -0.275 -23.221 -0.072 3.492 1.708 -5.274 -3.456 2.553 1.174
0.468 -0.161 -0.128 -5.953 3.005 0.021 -0.025 4.617 -2.000
chi0(G,G') at the 3 th omega 4.2105 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -6.854 -0.289 0.232 0.833 1.535 0.147 1.523 0.133 -0.277
-0.071 -0.510 -0.393 0.006 -0.487 -0.562 0.517 0.567 -0.003
2 -0.297 -24.851 -0.078 3.744 1.833 -5.680 -3.699 2.759 1.260
0.505 -0.203 -0.139 -6.364 3.216 -0.004 -0.040 4.968 -2.141
chi0(G,G') at the 4 th omega 6.3158 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -8.432 -0.336 0.281 0.906 1.877 0.205 1.835 0.189 -0.343
-0.158 -0.574 -0.464 0.007 -0.627 -0.726 0.694 0.725 0.001
2 -0.329 -28.575 -0.088 4.361 2.122 -6.621 -4.258 3.229 1.409
0.578 -0.381 -0.167 -7.306 3.709 -0.091 -0.114 5.801 -2.419
chi0(G,G') at the 5 th omega 8.4211 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -12.804 -0.407 0.281 1.153 2.942 0.973 2.195 0.006 -0.569
-2.998 -0.666 -0.740 -0.153 -0.534 -0.865 1.546 1.508 -0.285
2 -0.373 -37.233 -0.043 6.219 2.277 -8.706 -5.353 3.965 2.115
0.685 -2.905 -0.416 -8.880 4.934 -0.736 -0.744 7.845 -3.031
chi0(G,G') at the 6 th omega 10.5263 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -7.619 -0.499 2.297 3.452 2.524 0.573 0.844 -2.012 1.028
-12.346 -2.164 -0.406 0.370 2.867 1.210 0.979 -0.219 -0.361
2 -1.625 -44.866 0.584 11.042 2.183 -9.530 -7.877 1.030 5.050
1.514 -23.740 -0.626 -9.300 10.229 -7.234 -2.411 13.724 -5.869
chi0(G,G') at the 7 th omega 12.6316 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.851 0.598 1.338 -0.040 1.337 1.825 1.083 -1.458 -0.665
-11.171 -1.467 0.643 1.175 2.983 -1.624 2.828 2.161 -0.918
2 -1.569 -28.469 -1.052 16.676 -5.571 -5.220 -3.292 -8.364 5.441
0.215 -40.022 -0.810 -2.846 7.125 -7.409 -7.516 9.982 1.030
chi0(G,G') at the 8 th omega 14.7368 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.108 2.110 0.684 -1.069 0.735 0.364 1.007 -1.548 0.109
-11.709 0.228 1.595 0.861 0.774 0.187 3.374 0.353 -0.159
2 -0.858 -22.949 0.027 13.761 -2.914 -5.204 -4.546 -7.645 6.277
-1.941 -38.750 -1.177 -0.210 6.381 -10.040 -5.798 10.147 1.334
chi0(G,G') at the 9 th omega 16.8421 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 3.963 0.326 -0.060 1.410 2.589 0.863 -3.554 -1.339 0.483
-10.810 -0.087 0.496 0.959 3.544 1.480 2.642 -1.635 -1.820
2 -0.239 -12.433 1.328 17.725 -6.545 -2.624 -1.053 -13.515 5.941
-0.239 -49.259 0.021 3.586 5.351 -11.431 -12.145 9.173 6.758
chi0(G,G') at the 10 th omega 18.9474 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 5.091 0.637 -0.059 0.824 -1.582 -1.351 -1.855 0.468 0.358
-7.098 0.732 0.666 2.698 2.766 0.637 0.981 -0.900 0.028
2 0.316 17.998 0.972 9.125 -8.080 4.383 6.023 -12.767 -1.232
-0.918 -41.455 1.244 11.652 -2.404 -9.657 -3.654 -2.551 5.159
chi0(G,G') at the 11 th omega 21.0526 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 6.228 -0.365 -0.200 -1.080 -1.722 0.499 -1.528 0.718 0.004
-4.214 0.092 0.052 1.620 1.826 0.423 -0.130 0.130 -0.299
2 0.262 21.176 -0.365 1.061 -3.751 6.291 4.351 -7.706 -1.070
0.270 -27.312 0.302 11.920 -3.599 -3.994 -4.492 -5.328 2.039
chi0(G,G') at the 12 th omega 23.1579 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 5.009 -0.315 -0.160 -1.104 -1.312 -0.099 -1.177 0.041 0.009
-1.384 0.057 0.037 0.573 0.798 0.263 0.254 0.142 -0.241
2 0.206 19.777 -0.050 1.247 -3.614 4.304 1.205 -3.987 0.599
0.244 -18.070 -0.114 6.725 -0.764 -2.356 -1.184 -3.996 1.632
chi0(G,G') at the 13 th omega 25.2632 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 3.569 0.298 -0.053 -0.683 -0.874 -0.082 -0.873 -0.152 0.183
-0.693 -0.246 0.179 0.037 0.291 0.249 0.055 -0.182 -0.299
2 -0.362 15.023 -0.107 1.565 -3.068 4.227 2.645 -2.373 -0.358
-0.135 -12.746 -0.014 6.198 -0.987 -1.795 -2.806 -2.876 1.754
chi0(G,G') at the 14 th omega 27.3684 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.774 0.209 -0.080 -0.433 -0.714 -0.084 -0.768 -0.001 0.239
-0.337 0.132 0.063 0.076 0.324 0.207 0.083 -0.063 -0.092
2 0.010 16.855 -0.077 -0.794 -1.983 3.818 3.895 -2.396 -0.914
-0.247 -9.311 0.011 6.480 -2.723 -0.853 -0.630 -2.643 1.738
chi0(G,G') at the 15 th omega 29.4737 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.192 0.241 -0.033 -0.340 -0.544 -0.068 -0.529 -0.069 0.158
-0.233 0.209 0.045 0.110 0.275 0.086 -0.073 -0.123 -0.041
2 0.061 14.650 0.031 -1.467 -0.518 2.402 1.563 -1.037 -0.574
-0.313 -3.962 -0.033 3.846 -1.512 -0.200 0.068 -2.017 0.710
No. of calculated frequencies > 15, stop printing
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 30.61 [%]
--------------------------------------------------------------------------------
q-point number 7 q = ( 0.500000, 0.000000, 0.333333) [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 -12.128 -0.237 0.446 1.391 2.271 0.771 2.271 0.771 -0.715
-0.000 -0.411 -0.773 -0.000 -0.736 -0.731 0.736 0.731 -0.000
2 -0.237 -23.754 -0.259 3.739 1.925 -5.330 -3.867 2.629 0.883
0.411 -0.000 -0.449 -6.477 3.354 0.042 0.010 4.637 -1.530
chi0(G,G') at the 2 th omega 2.1053 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -12.448 -0.237 0.462 1.416 2.335 0.798 2.322 0.786 -0.736
-0.097 -0.416 -0.787 0.009 -0.743 -0.744 0.778 0.757 -0.006
2 -0.242 -24.260 -0.263 3.861 1.944 -5.456 -3.950 2.664 0.918
0.414 -0.168 -0.464 -6.583 3.439 -0.006 -0.019 4.764 -1.562
chi0(G,G') at the 3 th omega 4.2105 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -13.558 -0.244 0.496 1.498 2.540 0.873 2.520 0.858 -0.811
-0.130 -0.427 -0.844 0.011 -0.828 -0.808 0.876 0.825 -0.009
2 -0.248 -25.981 -0.289 4.131 2.087 -5.890 -4.234 2.896 0.999
0.424 -0.214 -0.512 -7.025 3.686 -0.045 -0.035 5.135 -1.694
chi0(G,G') at the 4 th omega 6.3158 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -16.240 -0.241 0.553 1.665 3.078 1.015 3.012 1.015 -1.017
-0.258 -0.415 -0.947 0.021 -1.061 -0.957 1.169 0.962 -0.017
2 -0.239 -29.924 -0.354 4.770 2.431 -6.894 -4.912 3.448 1.176
0.416 -0.384 -0.644 -8.027 4.273 -0.183 -0.097 5.993 -1.989
chi0(G,G') at the 5 th omega 8.4211 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -23.449 -0.607 0.588 2.000 4.928 1.906 3.674 1.243 -1.500
-3.150 0.144 -1.245 -0.369 -0.846 -1.326 2.737 1.354 -0.470
2 0.429 -39.329 -0.157 6.931 2.553 -9.352 -6.283 4.483 1.991
0.453 -3.238 -1.204 -9.685 5.810 -0.913 -1.207 8.759 -2.738
chi0(G,G') at the 6 th omega 10.5263 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -21.380 -2.293 3.206 5.391 4.727 1.769 0.687 0.825 0.169
-22.403 -2.965 -2.886 0.694 3.764 1.517 2.932 3.001 -1.170
2 -1.421 -44.880 1.646 11.605 -0.382 -8.642 -4.962 0.784 3.557
3.469 -24.925 -0.158 -9.793 7.307 -8.506 -3.281 15.395 -1.982
chi0(G,G') at the 7 th omega 12.6316 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -6.681 1.416 2.973 1.631 2.284 3.301 3.549 -4.193 -0.114
-23.515 -3.629 1.737 2.633 4.331 -1.947 4.746 3.986 -1.331
2 -3.851 -29.520 -1.497 18.201 -3.488 -3.726 -7.743 -9.306 4.466
0.588 -44.452 -1.326 -4.558 10.117 -7.387 -6.440 8.237 0.628
chi0(G,G') at the 8 th omega 14.7368 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -5.664 3.469 2.198 -1.259 1.528 2.557 1.393 -2.252 0.316
-24.794 -0.538 1.352 1.901 2.833 1.312 5.009 1.598 -1.802
2 -2.200 -20.914 -0.175 13.714 -2.025 -3.337 -5.038 -5.066 3.565
-2.735 -39.025 -1.562 1.187 5.763 -9.118 -7.489 7.241 1.305
chi0(G,G') at the 9 th omega 16.8421 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 4.515 -0.471 0.264 1.899 2.834 1.749 -3.811 -1.915 0.218
-23.583 -0.248 1.373 1.587 3.858 3.902 5.512 -0.977 -1.464
2 0.021 -12.196 3.016 16.209 -5.434 -3.086 -2.258 -13.406 3.325
0.531 -45.644 0.456 3.321 6.425 -9.783 -10.157 7.806 5.443
chi0(G,G') at the 10 th omega 18.9474 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 10.980 1.138 0.115 1.021 -0.944 -2.484 -3.589 -0.962 0.532
-15.423 0.540 1.583 3.563 5.452 1.817 1.365 -0.526 -0.319
2 -0.101 14.254 2.610 10.156 -10.227 4.053 4.068 -11.737 -0.644
-1.256 -43.774 0.735 10.330 1.094 -9.860 -6.280 -1.391 3.899
chi0(G,G') at the 11 th omega 21.0526 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 12.914 -0.218 0.088 -1.634 -2.445 -0.196 -2.105 0.301 0.597
-10.587 0.627 0.512 2.540 3.375 1.467 -0.032 0.422 -0.585
2 0.652 23.424 0.417 4.220 -6.575 4.601 4.596 -8.634 -0.798
-0.125 -30.375 1.326 11.183 -3.620 -4.694 -4.910 -4.747 0.779
chi0(G,G') at the 12 th omega 23.1579 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 10.594 -0.299 -0.302 -1.674 -1.786 -1.055 -0.927 -1.168 0.413
-4.066 -0.071 0.416 1.139 1.657 0.206 0.052 -0.196 -0.473
2 0.088 18.518 0.730 2.575 -3.040 3.145 2.201 -4.541 0.291
0.295 -18.313 -0.188 5.978 -0.507 -3.498 -1.116 -4.165 0.913
chi0(G,G') at the 13 th omega 25.2632 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 7.757 0.422 0.002 -1.105 -1.389 -0.268 -1.530 -0.786 0.443
-2.227 -0.109 0.626 0.624 1.170 0.337 0.850 -0.533 -0.248
2 -0.305 15.315 -0.427 3.554 -3.477 4.570 1.826 -3.152 0.065
-0.311 -12.570 0.321 7.072 -0.897 -2.599 -2.973 -3.041 1.104
chi0(G,G') at the 14 th omega 27.3684 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 6.359 0.254 -0.297 -0.835 -1.212 -0.436 -1.719 -0.230 0.456
-1.167 0.225 0.233 0.351 0.978 0.200 0.741 -0.302 0.023
2 0.068 16.574 -0.121 -0.058 -2.655 4.102 4.012 -1.949 -0.247
-0.332 -11.035 -0.044 7.895 -2.137 -0.826 -2.383 -2.883 1.101
chi0(G,G') at the 15 th omega 29.4737 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 5.049 0.261 -0.158 -0.731 -1.231 -0.173 -1.373 -0.213 0.252
-0.676 0.213 0.198 0.263 0.593 0.226 -0.012 -0.156 -0.032
2 0.054 15.485 -0.004 -0.815 -1.981 2.575 2.285 -1.151 -0.441
-0.333 -5.288 0.059 5.779 -2.061 -0.269 -0.639 -1.911 0.671
No. of calculated frequencies > 15, stop printing
Average fulfillment of the sum rule on Im[epsilon] for q-point 7 : 27.17 [%]
--------------------------------------------------------------------------------
q-point number 8 q = (-0.250000, 0.000000, 0.333333) [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 -6.036 0.518 0.023 -0.538 0.505 0.738 0.505 0.738 1.490
-0.000 0.897 -0.040 -0.000 0.437 0.475 -0.437 -0.475 0.000
2 0.518 -22.619 -0.127 2.083 1.473 -6.341 -2.826 3.281 1.771
-0.897 -0.000 -0.220 -3.608 2.413 -0.128 -0.069 5.428 -3.068
chi0(G,G') at the 2 th omega 2.1053 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -6.212 0.527 0.025 -0.552 0.516 0.752 0.524 0.762 1.525
-0.051 0.932 -0.043 -0.004 0.455 0.499 -0.446 -0.488 0.011
2 0.544 -23.095 -0.131 2.164 1.487 -6.476 -2.889 3.307 1.830
-0.922 -0.159 -0.232 -3.682 2.478 -0.171 -0.090 5.568 -3.120
chi0(G,G') at the 3 th omega 4.2105 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -6.830 0.586 0.032 -0.599 0.567 0.814 0.578 0.828 1.641
-0.070 1.042 -0.054 -0.006 0.505 0.567 -0.493 -0.552 0.014
2 0.609 -24.705 -0.152 2.351 1.587 -6.931 -3.101 3.516 1.961
-1.028 -0.201 -0.273 -3.987 2.665 -0.172 -0.094 5.972 -3.333
chi0(G,G') at the 4 th omega 6.3158 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -8.381 0.734 0.062 -0.708 0.700 0.952 0.720 0.989 1.895
-0.147 1.348 -0.095 -0.011 0.642 0.763 -0.604 -0.737 0.014
2 0.800 -28.379 -0.216 2.822 1.795 -7.987 -3.572 3.959 2.276
-1.309 -0.376 -0.442 -4.707 3.076 -0.193 -0.105 6.917 -3.799
chi0(G,G') at the 5 th omega 8.4211 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -12.937 0.478 0.264 -1.062 0.814 1.076 1.110 2.052 2.641
-2.941 2.327 0.073 -0.004 1.178 1.577 -0.836 -0.942 0.117
2 1.776 -36.800 0.191 4.256 1.984 -10.178 -4.368 4.279 3.203
-1.577 -2.834 -0.748 -6.221 4.045 -0.701 -0.511 9.384 -4.683
chi0(G,G') at the 6 th omega 10.5263 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -7.798 -2.204 0.338 -1.464 1.068 0.581 1.365 2.651 2.586
-12.276 2.418 0.632 -1.633 0.801 0.116 1.842 2.442 0.530
2 3.196 -44.357 0.706 10.150 1.652 -13.924 -8.904 0.629 7.564
0.700 -22.749 0.735 -4.326 7.815 -4.765 -2.910 12.771 -6.872
chi0(G,G') at the 7 th omega 12.6316 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.302 -0.694 -0.077 0.161 -0.470 -0.493 0.666 0.927 1.356
-10.295 2.001 -0.480 -0.990 1.098 2.023 -0.128 0.330 3.509
2 2.080 -29.663 0.745 8.128 -3.518 -10.050 -2.613 -2.788 8.306
-0.399 -38.878 -0.128 1.569 6.838 -14.936 -6.566 12.600 0.898
chi0(G,G') at the 8 th omega 14.7368 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.755 -2.628 0.832 -0.377 -0.223 -0.937 1.009 0.446 0.611
-11.263 0.629 0.213 -1.248 2.214 1.506 1.050 1.013 1.197
2 1.859 -23.532 0.686 10.406 -4.101 -6.712 -3.055 -6.596 7.177
1.962 -38.798 0.315 0.915 7.256 -12.415 -5.605 11.980 -0.471
chi0(G,G') at the 9 th omega 16.8421 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 3.930 -2.322 -1.062 -0.031 -2.032 -1.806 2.139 2.565 0.523
-10.679 0.241 -1.117 -0.956 -0.641 -1.023 1.520 1.809 4.221
2 1.370 -12.724 -0.817 9.570 -11.037 -5.353 1.904 -10.046 10.192
1.890 -49.403 0.350 6.877 3.859 -17.497 -8.797 10.388 3.016
chi0(G,G') at the 10 th omega 18.9474 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 5.290 -1.260 -0.013 0.398 -1.209 0.550 -1.127 -0.825 -1.002
-6.660 -2.027 0.154 -0.641 -0.563 0.560 1.725 2.631 1.767
2 -1.126 18.204 -0.382 2.065 -3.104 8.117 7.097 -12.692 1.191
2.105 -40.593 -1.157 9.150 -4.626 -13.522 -4.901 2.501 8.152
chi0(G,G') at the 11 th omega 21.0526 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 6.217 0.290 0.362 1.083 -0.548 -0.139 -0.964 -0.975 -2.393
-4.142 -0.543 -0.094 -0.143 -0.608 1.308 0.468 1.240 1.393
2 -0.615 20.218 0.212 -0.813 -4.326 10.033 2.901 -9.453 0.769
0.020 -28.110 -0.151 5.416 -1.187 -7.725 1.002 -3.233 6.302
chi0(G,G') at the 12 th omega 23.1579 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 5.085 0.353 0.057 0.594 -0.299 -1.026 -0.646 -0.464 -1.891
-1.365 0.032 0.114 -0.156 -0.111 0.379 0.301 0.677 0.677
2 -0.149 19.733 -0.437 -0.953 -0.726 5.722 2.444 -5.478 1.234
-0.322 -18.524 0.413 3.770 0.652 -2.734 -2.676 -1.853 3.069
chi0(G,G') at the 13 th omega 25.2632 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 3.546 -0.584 0.030 0.245 -0.422 -0.675 -0.103 -0.599 -0.843
-0.680 0.017 0.003 -0.000 -0.330 -0.131 0.037 0.388 0.268
2 0.307 15.731 0.005 -1.074 -2.550 4.987 2.146 -5.266 1.258
0.497 -13.062 -0.065 2.013 -1.404 -3.280 -0.949 -2.261 3.495
chi0(G,G') at the 14 th omega 27.3684 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.744 -0.364 -0.038 0.288 -0.147 -0.358 -0.207 -0.477 -0.872
-0.324 -0.273 0.044 0.053 -0.154 -0.009 0.093 0.311 0.154
2 -0.055 16.752 0.011 -0.830 -1.264 5.024 2.234 -4.724 -0.787
0.452 -9.219 0.030 2.581 -2.249 -1.595 0.029 -3.886 3.938
chi0(G,G') at the 15 th omega 29.4737 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.149 -0.343 0.006 0.136 -0.081 -0.358 -0.141 -0.319 -0.569
-0.249 -0.307 0.014 -0.037 -0.113 -0.027 0.096 0.191 0.239
2 -0.095 14.570 0.013 -0.795 -0.475 3.559 1.158 -2.364 -0.802
0.451 -3.739 -0.018 1.315 -1.076 -0.274 0.157 -2.764 1.393
No. of calculated frequencies > 15, stop printing
Average fulfillment of the sum rule on Im[epsilon] for q-point 8 : 30.59 [%]
--------------------------------------------------------------------------------
q-point number 9 q = ( 0.250000, 0.250000, 0.333333) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -10.357 -1.261 -0.045 1.288 1.623 -0.312 2.053 1.248 -0.182
-0.000 -0.077 -0.563 -0.376 -0.757 -0.450 0.369 0.779 0.429
2 -1.261 -23.214 0.285 3.437 1.707 -3.835 -3.885 2.963 1.020
0.077 -0.000 -0.319 -6.345 3.120 -0.011 0.032 5.520 -2.108
chi0(G,G') at the 2 th omega 2.1053 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -10.639 -1.298 -0.043 1.317 1.673 -0.316 2.098 1.277 -0.191
-0.085 -0.086 -0.576 -0.380 -0.767 -0.466 0.398 0.815 0.439
2 -1.298 -23.703 0.299 3.555 1.724 -3.936 -3.968 2.996 1.063
0.065 -0.163 -0.324 -6.448 3.202 -0.045 0.005 5.657 -2.153
chi0(G,G') at the 3 th omega 4.2105 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -11.622 -1.429 -0.051 1.404 1.826 -0.345 2.261 1.399 -0.214
-0.114 -0.081 -0.620 -0.427 -0.848 -0.513 0.450 0.909 0.478
2 -1.427 -25.362 0.346 3.819 1.856 -4.290 -4.249 3.232 1.156
0.051 -0.207 -0.353 -6.874 3.441 -0.067 -0.002 6.046 -2.331
chi0(G,G') at the 4 th omega 6.3158 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -14.031 -1.766 -0.067 1.586 2.225 -0.436 2.660 1.705 -0.289
-0.239 -0.046 -0.689 -0.549 -1.062 -0.640 0.614 1.155 0.566
2 -1.743 -29.173 0.499 4.456 2.174 -5.139 -4.925 3.778 1.379
-0.007 -0.385 -0.400 -7.838 4.018 -0.155 -0.031 6.951 -2.753
chi0(G,G') at the 5 th omega 8.4211 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -20.621 -2.588 -0.414 2.204 3.555 -0.132 3.145 2.240 -0.523
-2.969 -0.256 -0.868 -0.937 -1.223 -1.166 1.463 2.318 0.473
2 -2.417 -38.007 1.051 6.702 2.155 -7.357 -6.112 4.515 2.411
-0.729 -3.231 -0.084 -9.457 5.282 -0.907 -0.737 9.364 -3.539
chi0(G,G') at the 6 th omega 10.5263 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -17.194 -3.001 1.729 4.604 3.266 0.086 2.067 0.241 1.178
-19.934 -4.731 -3.082 1.507 3.514 -1.085 0.782 2.965 1.173
2 -0.817 -43.623 0.192 11.299 -0.851 -6.855 -7.106 3.144 4.802
-0.638 -23.624 1.276 -8.101 7.644 -7.558 -3.964 15.613 -2.613
chi0(G,G') at the 7 th omega 12.6316 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -4.420 -0.815 3.228 1.453 1.553 2.071 3.943 -2.183 -1.452
-18.986 -3.017 -0.797 1.613 1.977 -2.050 3.796 3.896 -0.081
2 -2.501 -32.209 -0.703 15.656 -3.568 -1.570 -6.308 -9.775 7.072
-1.547 -41.617 -0.703 -6.146 8.535 -5.072 -7.621 14.573 -0.915
chi0(G,G') at the 8 th omega 14.7368 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.859 1.531 1.807 -0.545 1.937 1.510 0.322 -0.210 -1.762
-19.743 -2.085 0.327 2.250 2.062 -0.301 3.547 3.427 -0.074
2 -0.388 -21.740 0.853 13.809 -2.979 -3.884 -3.289 -8.039 7.243
-3.693 -38.434 -1.188 0.706 5.673 -6.452 -6.027 9.452 2.196
chi0(G,G') at the 9 th omega 16.8421 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 4.849 0.305 -0.272 3.941 2.779 0.452 -1.800 -3.568 0.116
-19.764 -3.443 1.372 1.468 3.698 0.588 4.272 -1.215 -1.370
2 0.953 -13.052 2.552 15.596 -7.646 0.178 -2.911 -13.739 5.797
-1.477 -47.395 -0.540 2.380 5.062 -9.110 -11.429 11.883 7.727
chi0(G,G') at the 10 th omega 18.9474 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 9.333 2.721 1.097 0.165 -1.489 -0.522 -1.638 -0.107 -0.780
-13.039 -0.417 0.919 4.833 4.699 -0.194 2.889 -1.017 -0.710
2 2.468 14.228 1.211 9.531 -9.793 5.141 5.793 -15.450 -2.118
-1.426 -42.827 1.058 9.877 -1.895 -4.237 -5.739 1.359 3.295
chi0(G,G') at the 11 th omega 21.0526 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 10.864 0.616 -0.444 -1.810 -1.909 0.841 -2.856 0.307 0.167
-8.253 0.238 0.282 2.628 2.111 -0.023 1.093 0.886 -0.679
2 1.089 20.988 -0.422 4.939 -3.779 3.350 4.841 -12.492 -0.404
0.250 -30.885 0.973 10.841 -2.810 -1.762 -6.214 -4.933 2.254
chi0(G,G') at the 12 th omega 23.1579 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 9.103 -0.217 -0.167 -1.588 -1.049 -0.067 -2.130 -1.236 -0.146
-2.965 0.404 0.331 0.841 1.250 -0.434 0.395 0.480 -0.466
2 0.282 19.976 -0.332 2.832 -3.531 2.658 2.360 -6.043 0.729
-0.098 -17.568 -0.402 6.500 -0.807 -1.375 -2.318 -4.124 0.530
chi0(G,G') at the 13 th omega 25.2632 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 6.441 0.710 0.187 -0.981 -0.812 0.356 -1.224 -1.337 0.079
-1.521 -0.792 0.273 0.640 0.464 0.066 0.433 -0.344 -0.414
2 0.415 15.819 0.037 2.862 -2.497 2.565 2.376 -4.824 0.201
-0.542 -13.235 -0.022 6.422 -1.015 -0.712 -3.543 -3.451 1.995
chi0(G,G') at the 14 th omega 27.3684 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 5.191 0.605 -0.034 -0.786 -0.833 0.240 -1.350 -0.650 0.288
-0.756 -0.173 0.204 0.457 0.542 0.109 0.508 -0.033 -0.182
2 0.486 16.731 -0.262 0.202 -1.522 2.294 3.709 -2.985 -0.511
-0.228 -10.162 -0.080 7.749 -2.343 -0.385 -2.054 -3.912 1.428
chi0(G,G') at the 15 th omega 29.4737 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 4.034 0.623 0.022 -0.638 -0.742 0.110 -0.994 -0.584 0.176
-0.517 -0.045 0.082 0.332 0.353 0.044 0.178 -0.154 -0.078
2 0.507 15.068 -0.041 -1.090 -1.091 1.451 2.286 -1.585 -0.481
-0.291 -4.273 -0.012 5.087 -1.590 -0.061 -0.720 -2.733 0.784
No. of calculated frequencies > 15, stop printing
Average fulfillment of the sum rule on Im[epsilon] for q-point 9 : 27.29 [%]
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 9.2843000799E+00 9.2843000799E+00 1.0213270550E+01 Bohr
amu 2.80855000E+01 1.59994000E+01
ecut 3.60000000E+01 Hartree
ecuteps 8.00000000E+00 Hartree
ecutwfn 3.60000000E+01 Hartree
etotal 0.0000000000E+00
fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 312
freqremax 1.46997302E+00 Hartree
gwcalctyp 2
irdwfk 1
istwfk 1 0 1 0 0 0 0 0 0
ixc -1012
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
0.00000000E+00 0.00000000E+00 3.33333333E-01
2.50000000E-01 0.00000000E+00 3.33333333E-01
5.00000000E-01 0.00000000E+00 3.33333333E-01
-2.50000000E-01 0.00000000E+00 3.33333333E-01
2.50000000E-01 2.50000000E-01 3.33333333E-01
kptrlatt 4 0 0 0 4 0 0 0 3
kptrlen 3.06398116E+01
P mkmem 1
natom 9
nband 50
nfreqim 5
nfreqre 20
ngfft 54 54 60
nkpt 9
npweps 811
npwwfn 7899
nstep 200
nsym 6
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 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
optdriver 3
rprim 5.0000000000E-01 -8.6602540378E-01 0.0000000000E+00
5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
spgroup 154
spmeth 1
strten 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 -1 -1 0 0 0 -1
0 1 0 -1 -1 0 0 0 1 0 1 0 1 0 0 0 0 -1
-1 -1 0 1 0 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
timopt -1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
-0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 -0.3333333
0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.3333333
typat 1 1 1 2 2 2 2 2 2
wtk 0.02083 0.12500 0.06250 0.12500 0.04167 0.12500
0.12500 0.12500 0.25000
xangst 1.1422818000E+00 -1.9784901142E+00 0.0000000000E+00
1.1422818000E+00 1.9784901142E+00 3.6030866667E+00
-2.2845636000E+00 4.0347989381E-18 1.8015433333E+00
1.6876292400E+00 -6.0843889532E-01 6.4855560000E-01
-1.3707381600E+00 -1.1573103463E+00 2.4500989333E+00
-3.1689108000E-01 1.7657492417E+00 4.2516422667E+00
-3.1689108000E-01 -1.7657492417E+00 -6.4855560000E-01
1.6876292400E+00 6.0843889532E-01 2.9545310667E+00
-1.3707381600E+00 1.1573103463E+00 1.1529877333E+00
xcart 2.1585997686E+00 -3.7388044724E+00 0.0000000000E+00
2.1585997686E+00 3.7388044724E+00 6.8088470331E+00
-4.3171995372E+00 7.6246649943E-18 3.4044235165E+00
3.1891570774E+00 -1.1497828807E+00 1.2255924659E+00
-2.5903197223E+00 -2.1869996053E+00 4.6300159825E+00
-5.9883735515E-01 3.3367824861E+00 8.0344394990E+00
-5.9883735515E-01 -3.3367824861E+00 -1.2255924659E+00
3.1891570774E+00 1.1497828807E+00 5.5832545671E+00
-2.5903197223E+00 2.1869996053E+00 2.1788310506E+00
xred 4.6500000000E-01 -1.1657958272E-17 0.0000000000E+00
-1.1657958272E-17 4.6500000000E-01 6.6666666667E-01
-4.6500000000E-01 -4.6500000000E-01 3.3333333333E-01
4.1500000000E-01 2.7200000000E-01 1.2000000000E-01
-1.4300000000E-01 -4.1500000000E-01 4.5333333333E-01
-2.7200000000E-01 1.4300000000E-01 7.8666666667E-01
1.4300000000E-01 -2.7200000000E-01 -1.2000000000E-01
2.7200000000E-01 4.1500000000E-01 5.4666666667E-01
-4.1500000000E-01 -1.4300000000E-01 2.1333333333E-01
znucl 14.00000 8.00000
================================================================================
Test the timer :
a combined call timab(*,1,tsec) + timab(*,2,tsec) is
- CPU time = 7.5392E-07 sec, Wall time = 7.5388E-07 sec
- Total cpu time (s,m,h): 15413.3 256.89 4.281
- Total wall clock time (s,m,h): 15413.5 256.89 4.282
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0-
-<BEGIN_TIMER mpi_nprocs = 64, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 240.4, wall_time = 240.9
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- pspini 0.802 0.0 0.802 0.0 1 -1.00 1.00 1.00
- ewald 0.587 0.0 0.587 0.0 1 -1.00 1.00 1.00
- wfd_read_wfk 0.466 0.0 0.466 0.0 1 -1.00 1.00 1.00
- timing timab 0.147 0.0 0.147 0.0 14 -1.00 1.00 1.00
- invars2 0.068 0.0 0.068 0.0 1 -1.00 1.00 1.00
- xc:pot/=fourdp 0.062 0.0 0.062 0.0 1 -1.00 1.00 1.00
- mkffnl 0.034 0.0 0.034 0.0 9 -1.00 1.00 1.00
- mkcore 0.027 0.0 0.027 0.0 1 -1.00 1.00 1.00
- fourdp 0.027 0.0 0.027 0.0 5 -1.00 1.00 1.00
- symrhg(no FFT) 0.016 0.0 0.016 0.0 1 -1.00 1.00 1.00
- abinit(2) 0.016 0.0 0.016 0.0 1 -1.00 1.00 1.00
- others (118) 0.003 0.0 0.003 0.0 -1 -1.00 1.01 1.01
-<END_TIMER>
-
- subtotal 2.256 0.0 2.256 0.0 1.00 1.00
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 64, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 15413.3, wall_time = 15413.5
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- pspini 52.080 0.3 52.078 0.3 64 -1.00 1.00 1.00
- ewald 38.745 0.3 38.743 0.3 64 -1.00 1.00 1.00
- wfd_read_wfk 29.721 0.2 29.733 0.2 64 -1.00 1.00 1.00
- timing timab 9.350 0.1 9.349 0.1 896 -1.00 1.00 1.00
- xc:pot/=fourdp 4.740 0.0 4.740 0.0 64 -1.00 1.00 1.00
- invars2 3.685 0.0 3.684 0.0 64 -1.00 1.00 1.00
- mkffnl 2.117 0.0 2.111 0.0 576 -1.00 1.00 1.00
- mkcore 1.911 0.0 1.911 0.0 64 -1.00 1.00 1.00
- fourdp 1.695 0.0 1.695 0.0 320 -1.00 1.00 1.00
- symrhg(no FFT) 0.971 0.0 0.971 0.0 64 -1.00 1.00 1.00
- abinit(2) 0.843 0.0 0.843 0.0 64 -1.00 1.00 1.00
- kpgsph 0.182 0.0 0.182 0.0 3081 -1.00 1.00 1.00
- others (117) 0.000 0.0 0.000 0.0 -1 -1.00 0.00 0.00
-<END_TIMER>
- subtotal 146.038 0.9 146.041 0.9 1.00 1.00
Partitioning of abinit
- abinit 15413.331 100.0 15413.477 100.0 64 1.00 1.00
- indefo+macroin+invars2m 4.203 0.0 4.203 0.0 64 1.00 1.00
- abinit(4) 6.494 0.0 6.538 0.0 64 0.99 0.99
- driver 15394.671 99.9 15394.772 99.9 64 1.00 1.00
- timing timab 9.350 0.1 9.349 0.1 896 1.00 1.00
- subtotal 15413.331 100.0 15413.477 100.0 1.00 1.00
Partitioning of driver
- driver 15394.671 99.9 15394.772 99.9 64 1.00 1.00
- screening 15391.907 99.9 15392.008 99.9 64 1.00 1.00
- subtotal 15394.671 99.9 15394.772 99.9 1.00 1.00
Partitioning of screening
- screening 15391.907 99.9 15392.008 99.9 64 1.00 1.00
- screening(init1) 69.480 0.5 69.477 0.5 64 1.00 1.00
- screening(wfs) 34.267 0.2 34.281 0.2 64 1.00 1.00
- screening(density) 11.886 0.1 11.887 0.1 64 1.00 1.00
- screening(2) 48.743 0.3 48.741 0.3 64 1.00 1.00
- screening(cchi0q0) 1706.670 11.1 1706.672 11.1 64 1.00 1.00
- screening(cchi0) 10679.462 69.3 10679.221 69.3 512 1.00 1.00
- screening(q-loop,end) 2813.426 18.3 2813.341 18.3 576 1.00 1.00
- screening(wrt scr files) 10.439 0.1 10.826 0.1 576 0.96 0.96
- subtotal 15375.797 99.8 15375.871 99.8 1.00 1.00
Partitioning of fourdp (upwards partitioning)
- fourdp 1.695 0.0 1.695 0.0 320 1.00 1.00
- subtotal 1.695 0.0 1.695 0.0 1.00 1.00
-
-Synchronisation (=leave_test) and MPI calls
- communic.MPI 0.111 0.0 0.111 0.0 64 1.00 1.00
-
- subtotal 0.000 0.0 0.000 0.0 0.00 0.00
Additional information
- timana(1) 0.002 0.0 0.002 0.0 64 0.97 0.97
- total timab 9.357 0.1 9.357 0.1 12462985 1.00 1.00
- cchi0 10679.419 69.3 10679.182 69.3 512 1.00 1.00
Detailed analysis of some time consuming routines
tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata
(sec) (msec) (microsec)
- fourwf%(pot) 0.000 0
- fourwf%(den) 0.000 0
- fourdp 1.695 320 5.297 174960 0.030
- nonlop(apply) 0.000 0
- nonlop(forces) 0.000 0
- nonlop(forstr) 0.000 0
- projbd 0.000 0
- xc:pot/=fourdp 4.740 64 74.060 174960 0.423
================================================================================
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] Specification of an extensible and portable file format for electronic structure and crystallographic data
- X. Gonze, C.-O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M. Marques, V. Olevano, Y. Pouillon, M.J. Verstraete,
- Comput. Material Science 43, 1056 (2008).
- Comment: to be cited in case the ETSF_IO file format is used, i.e. iomode=3.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2008
-
- [2] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [3] 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
-
- [4] Optimized norm-conserving Vanderbilt pseudopotentials.
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
-
- [5] 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
-
- [6] 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
-
- Proc. 0 individual time (sec): cpu= 240.5 wall= 240.9
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 15414.8 wall= 15414.9
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