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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 19h06 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorial_tgw2_1-tgw2_2-tgw2_3-tgw2_4/tgw2_2.abi
- output file -> tgw2_2.abo
- root for input files -> tgw2_2i
- root for output files -> tgw2_2o
Symmetries : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 3 xclevel = 2
- mband = 30 mffmem = 1 mkmem = 8
mpw = 126 nfft = 3375 nkpt = 8
================================================================================
P This job should need less than 3.034 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.463 Mbytes ; DEN or POT disk file : 0.028 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 7.6520000000E+00 7.6520000000E+00 7.6520000000E+00 Bohr
amu 2.69815390E+01
ecut 8.00000000E+00 Hartree
ecuteps 4.00000000E+00 Hartree
ecutwfn 8.00000000E+00 Hartree
enunit 1
- fftalg 512
freqremax 1.00000000E+00 Hartree
gwcalctyp 2
istwfk 1 0 1 0 0 0 1 0
ixc 11
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 2.16431244E+01
P mkmem 8
natom 1
nband 30
nfreqim 4
nfreqre 10
ngfft 15 15 15
nkpt 8
npweps 51
npwwfn 113
nstep 50
nsym 48
ntypat 1
occ 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 3
optdriver 3
prtvol 5
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
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
toldfe 1.00000000E-08 Hartree
tsmear 5.00000000E-02 Hartree
typat 1
wtk 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
znucl 13.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 8, mband: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 126, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 5.00000000E-02, }
meta: {optdriver: 3, gwcalctyp: 2, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (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 3.8260000 3.8260000 G(1)= -0.1306848 0.1306848 0.1306848
R(2)= 3.8260000 0.0000000 3.8260000 G(2)= 0.1306848 -0.1306848 0.1306848
R(3)= 3.8260000 3.8260000 0.0000000 G(3)= 0.1306848 0.1306848 -0.1306848
Unit cell volume ucvol= 1.1201209E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pbe_std_psp8/Al.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pbe_std_psp8/Al.psp8
- Al ONCVPSP-3.2.3.1 r_core= 1.76802 1.76802 1.70587
- 13.00000 3.00000 170504 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 4.08140610
--- l ekb(1:nproj) -->
0 5.126667 0.728291
1 7.287548 0.832437
2 -2.770497 -0.637722
pspatm: atomic psp has been read and splines computed
1.22442183E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
==== 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 = 12x 12x 12
total number of points = 1728
- screening: taking advantage of time-reversal symmetry
- Maximum band index for partially occupied states nbvw = 14
- Remaining bands to be divided among processors nbcw = 16
- Number of bands treated by each node ~16
Number of electrons calculated from density = 3.0000; Expected = 3.0000
average of density, n = 0.026783
r_s = 2.0734
omega_plasma = 15.7864 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 3.023487E+00 0.000000E+00
3 6.046974E+00 0.000000E+00
4 9.070461E+00 0.000000E+00
5 1.209395E+01 0.000000E+00
6 1.511744E+01 0.000000E+00
7 1.814092E+01 0.000000E+00
8 2.116441E+01 0.000000E+00
9 2.418790E+01 0.000000E+00
10 2.721138E+01 0.000000E+00
11 0.000000E+00 3.899779E+00
12 0.000000E+00 1.068969E+01
13 0.000000E+00 2.251161E+01
14 0.000000E+00 4.309476E+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 -8.051 0.288 0.785 0.429 0.785 0.429 0.785 0.429
-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 3.0235 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 -8.775 0.287 0.735 0.583 0.735 0.583 0.735 0.583
-0.000 -0.296 0.018 0.057 0.015 0.057 0.015 0.057 0.015
chi0(G,G') at the 3 th omega 6.0470 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 -7.020 0.282 0.635 0.357 0.635 0.357 0.635 0.357
-0.000 -0.305 0.012 0.050 0.023 0.050 0.023 0.050 0.023
chi0(G,G') at the 4 th omega 9.0705 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 -6.955 2.103 0.824 -1.079 0.824 -1.079 0.824 -1.078
-0.000 -1.466 -0.181 0.245 0.001 0.245 0.001 0.245 0.001
chi0(G,G') at the 5 th omega 12.0939 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 -10.931 -1.831 1.504 1.308 1.504 1.308 1.504 1.308
-0.000 -25.093 -2.466 8.249 0.856 8.249 0.856 8.249 0.856
chi0(G,G') at the 6 th omega 15.1174 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 -6.085 0.482 0.602 0.059 0.603 0.059 0.603 0.059
-0.000 -1.291 0.081 0.204 0.071 0.204 0.071 0.204 0.071
chi0(G,G') at the 7 th omega 18.1409 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 -4.194 1.733 0.215 -0.667 0.215 -0.667 0.215 -0.667
-0.000 -1.130 0.376 0.094 -0.265 0.094 -0.265 0.094 -0.265
chi0(G,G') at the 8 th omega 21.1644 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 -10.315 3.486 0.113 -0.589 0.113 -0.589 0.113 -0.589
-0.000 -18.286 5.183 2.461 -1.491 2.461 -1.491 2.461 -1.491
chi0(G,G') at the 9 th omega 24.1879 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 -1.867 7.612 0.314 -2.749 0.314 -2.749 0.314 -2.749
-0.000 -4.881 2.131 0.481 0.227 0.481 0.227 0.481 0.227
chi0(G,G') at the 10 th omega 27.2114 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
-0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
2 0.000 -1.150 -1.722 -1.207 -0.174 -1.207 -0.174 -1.207 -0.174
-0.000 -1.110 0.014 0.017 0.124 0.017 0.124 0.017 0.124
chi0(G,G') at the 11 th omega 0.0000 3.8998 [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 -6.530 0.199 0.473 0.360 0.473 0.360 0.473 0.360
0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
chi0(G,G') at the 12 th omega 0.0000 10.6897 [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 -4.618 0.156 0.239 0.202 0.239 0.202 0.239 0.202
0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
chi0(G,G') at the 13 th omega 0.0000 22.5116 [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 -2.776 0.070 0.070 0.094 0.070 0.094 0.070 0.094
0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
chi0(G,G') at the 14 th omega 0.0000 43.0948 [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 -1.364 0.009 -0.001 0.036 -0.001 0.036 -0.001 0.036
0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 66.8419
dielectric constant without local fields = 68.9438
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 88.22 [%]
Heads and wings of the symmetrical epsilon^-1(G,G')
Upper and lower wings at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.015 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
-0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
1 2 3 4 5 6 7 8 9
0.015 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
Upper and lower wings at the 2 th omega 3.0235 0.0000 [eV]
1 2 3 4 5 6 7 8 9
-0.068 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
-0.009 0.000 -0.000 -0.001 0.001 0.001 -0.001 -0.000 0.000
1 2 3 4 5 6 7 8 9
-0.068 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
-0.009 0.000 -0.000 -0.001 0.001 0.001 -0.001 -0.000 0.000
Upper and lower wings at the 3 th omega 6.0470 0.0000 [eV]
1 2 3 4 5 6 7 8 9
-0.471 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
-0.062 0.000 -0.000 -0.001 0.001 0.001 -0.001 -0.000 0.000
1 2 3 4 5 6 7 8 9
-0.471 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
-0.062 0.000 -0.000 -0.001 0.001 0.001 -0.001 -0.000 0.000
Upper and lower wings at the 4 th omega 9.0705 0.0000 [eV]
1 2 3 4 5 6 7 8 9
-1.542 0.012 -0.012 -0.036 0.036 0.036 -0.036 -0.012 0.012
-0.774 0.008 -0.008 -0.023 0.023 0.023 -0.023 -0.008 0.008
1 2 3 4 5 6 7 8 9
-1.542 0.012 -0.012 -0.036 0.036 0.036 -0.036 -0.012 0.012
-0.774 0.008 -0.008 -0.023 0.023 0.023 -0.023 -0.008 0.008
Upper and lower wings at the 5 th omega 12.0939 0.0000 [eV]
1 2 3 4 5 6 7 8 9
4.521 -0.066 0.066 0.198 -0.198 -0.198 0.198 0.066 -0.066
-1.722 -0.022 0.022 0.066 -0.066 -0.066 0.066 0.022 -0.022
1 2 3 4 5 6 7 8 9
4.521 -0.066 0.066 0.198 -0.198 -0.198 0.198 0.066 -0.066
-1.722 -0.022 0.022 0.066 -0.066 -0.066 0.066 0.022 -0.022
Upper and lower wings at the 6 th omega 15.1174 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.913 -0.001 0.001 0.004 -0.004 -0.004 0.004 0.001 -0.001
-0.240 -0.004 0.004 0.011 -0.011 -0.011 0.011 0.004 -0.004
1 2 3 4 5 6 7 8 9
1.913 -0.001 0.001 0.004 -0.004 -0.004 0.004 0.001 -0.001
-0.240 -0.004 0.004 0.011 -0.011 -0.011 0.011 0.004 -0.004
Upper and lower wings at the 7 th omega 18.1409 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.491 -0.004 0.004 0.013 -0.013 -0.013 0.013 0.004 -0.004
-0.195 -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
1.491 -0.004 0.004 0.013 -0.013 -0.013 0.013 0.004 -0.004
-0.195 -0.003 0.003 0.010 -0.010 -0.010 0.010 0.003 -0.003
Upper and lower wings at the 8 th omega 21.1644 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.360 -0.012 0.012 0.036 -0.036 -0.036 0.036 0.012 -0.012
-0.068 -0.005 0.005 0.014 -0.014 -0.014 0.014 0.005 -0.005
1 2 3 4 5 6 7 8 9
1.360 -0.012 0.012 0.036 -0.036 -0.036 0.036 0.012 -0.012
-0.068 -0.005 0.005 0.014 -0.014 -0.014 0.014 0.005 -0.005
Upper and lower wings at the 9 th omega 24.1879 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.239 -0.007 0.007 0.022 -0.022 -0.022 0.022 0.007 -0.007
-0.036 -0.003 0.003 0.009 -0.009 -0.009 0.009 0.003 -0.003
1 2 3 4 5 6 7 8 9
1.239 -0.007 0.007 0.022 -0.022 -0.022 0.022 0.007 -0.007
-0.036 -0.003 0.003 0.009 -0.009 -0.009 0.009 0.003 -0.003
Upper and lower wings at the 10 th omega 27.2114 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.203 0.008 -0.008 -0.024 0.024 0.024 -0.024 -0.008 0.008
-0.024 -0.003 0.003 0.009 -0.009 -0.009 0.009 0.003 -0.003
1 2 3 4 5 6 7 8 9
1.203 0.008 -0.008 -0.024 0.024 0.024 -0.024 -0.008 0.008
-0.024 -0.003 0.003 0.009 -0.009 -0.009 0.009 0.003 -0.003
Upper and lower wings at the 11 th omega 0.0000 3.8998 [eV]
1 2 3 4 5 6 7 8 9
0.135 -0.002 0.002 0.005 -0.005 -0.005 0.005 0.002 -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
0.135 -0.002 0.002 0.005 -0.005 -0.005 0.005 0.002 -0.002
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
Upper and lower wings at the 12 th omega 0.0000 10.6897 [eV]
1 2 3 4 5 6 7 8 9
0.505 -0.003 0.003 0.008 -0.008 -0.008 0.008 0.003 -0.003
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
0.505 -0.003 0.003 0.008 -0.008 -0.008 0.008 0.003 -0.003
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
Upper and lower wings at the 13 th omega 0.0000 22.5116 [eV]
1 2 3 4 5 6 7 8 9
0.813 -0.002 0.002 0.006 -0.006 -0.006 0.006 0.002 -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
0.813 -0.002 0.002 0.006 -0.006 -0.006 0.006 0.002 -0.002
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
Upper and lower wings at the 14 th omega 0.0000 43.0948 [eV]
1 2 3 4 5 6 7 8 9
0.939 -0.001 0.001 0.003 -0.003 -0.003 0.003 0.001 -0.001
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
0.939 -0.001 0.001 0.003 -0.003 -0.003 0.003 0.001 -0.001
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 -11.094 -0.129 -0.142 -0.120 -0.115 -0.120 -0.115 -0.120 -0.115
0.000 0.006 -0.092 0.086 -0.056 0.086 -0.056 0.086 -0.056
2 -0.129 -5.937 0.182 0.557 0.525 0.557 0.525 0.557 0.525
-0.006 0.000 -0.003 0.003 -0.002 0.003 -0.003 0.003 -0.002
chi0(G,G') at the 2 th omega 3.0235 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -10.853 -0.224 -0.034 0.451 0.386 0.451 0.386 0.450 0.386
-1.833 -0.009 -0.184 0.103 -0.020 0.104 -0.020 0.103 -0.020
2 -0.226 -6.169 0.377 0.672 -0.008 0.672 -0.008 0.672 -0.008
0.008 -0.360 -0.005 0.076 -0.012 0.077 -0.012 0.074 -0.012
chi0(G,G') at the 3 th omega 6.0470 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.505 1.079 -4.451 -1.312 0.518 -1.311 0.518 -1.314 0.518
-21.360 -1.777 -4.451 -0.751 -0.268 -0.751 -0.269 -0.751 -0.269
2 1.079 -5.636 -0.023 0.439 0.688 0.439 0.688 0.439 0.688
-1.788 -2.328 2.596 0.937 -0.832 0.936 -0.832 0.938 -0.832
chi0(G,G') at the 4 th omega 9.0705 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 5.409 -0.079 -0.325 -0.115 0.128 -0.114 0.133 -0.115 0.133
-1.113 0.020 0.084 0.257 -0.071 0.256 -0.081 0.257 -0.080
2 -0.079 -4.940 2.583 -0.215 0.836 -0.215 0.836 -0.216 0.836
0.016 -0.622 0.205 0.140 0.079 0.140 0.078 0.141 0.078
chi0(G,G') at the 5 th omega 12.0939 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 3.152 0.467 -0.004 -0.106 -0.070 -0.106 -0.070 -0.106 -0.070
-0.367 0.283 -0.178 -0.137 0.032 -0.137 0.033 -0.137 0.033
2 0.467 -13.261 1.082 2.693 1.306 2.693 1.306 2.693 1.306
0.281 -4.669 0.954 1.375 0.691 1.375 0.691 1.375 0.691
chi0(G,G') at the 6 th omega 15.1174 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.444 0.127 -0.047 0.043 0.050 0.043 0.050 0.043 0.050
-0.072 0.038 -0.003 -0.070 -0.030 -0.070 -0.030 -0.070 -0.030
2 0.127 -5.321 1.226 -0.131 -0.222 -0.131 -0.222 -0.131 -0.222
0.037 -0.454 0.326 0.073 0.066 0.073 0.066 0.073 0.066
chi0(G,G') at the 7 th omega 18.1409 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.941 -0.175 0.187 0.057 -0.030 0.057 -0.030 0.057 -0.030
-0.033 0.059 -0.003 -0.018 0.016 -0.018 0.016 -0.018 0.016
2 -0.175 1.008 1.031 -1.391 0.967 -1.391 0.967 -1.391 0.967
0.058 -1.666 0.046 0.355 -0.137 0.355 -0.137 0.356 -0.137
chi0(G,G') at the 8 th omega 21.1644 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.648 -0.051 0.185 0.090 0.001 0.090 0.001 0.090 0.001
-0.025 0.020 -0.005 0.018 0.026 0.018 0.026 0.019 0.026
2 -0.051 -1.428 -2.351 2.262 -0.141 2.262 -0.141 2.262 -0.141
0.019 -2.619 0.985 -0.967 0.446 -0.967 0.446 -0.967 0.446
chi0(G,G') at the 9 th omega 24.1879 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.480 -0.032 0.200 0.036 0.076 0.036 0.076 0.036 0.076
-0.017 0.048 -0.005 0.015 0.004 0.015 0.004 0.015 0.004
2 -0.032 0.999 -5.227 0.152 -1.221 0.152 -1.221 0.152 -1.221
0.047 -1.701 1.176 -0.182 0.290 -0.182 0.290 -0.182 0.290
chi0(G,G') at the 10 th omega 27.2114 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.373 0.041 -0.085 0.075 -0.011 0.075 -0.011 0.075 -0.011
-0.030 0.022 -0.237 0.051 0.079 0.051 0.079 0.051 0.079
2 0.041 -4.125 0.062 0.568 -0.047 0.568 -0.047 0.568 -0.047
0.021 -1.339 0.004 0.222 -0.142 0.222 -0.142 0.222 -0.142
chi0(G,G') at the 11 th omega 0.0000 3.8998 [eV]
1 2 3 4 5 6 7 8 9
1 -5.018 0.031 -0.144 -0.097 -0.025 -0.097 -0.025 -0.097 -0.025
-0.003 -0.002 -0.044 0.015 -0.000 0.015 -0.001 0.015 -0.001
2 0.031 -5.013 0.179 0.417 0.344 0.416 0.344 0.417 0.344
0.002 -0.000 -0.001 0.001 0.000 0.001 -0.000 0.000 0.000
chi0(G,G') at the 12 th omega 0.0000 10.6897 [eV]
1 2 3 4 5 6 7 8 9
1 -1.627 0.051 -0.089 -0.046 0.013 -0.045 0.013 -0.046 0.013
-0.003 -0.001 -0.011 0.004 -0.000 0.004 -0.000 0.004 -0.000
2 0.051 -3.878 0.141 0.237 0.236 0.236 0.236 0.237 0.236
0.001 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000
chi0(G,G') at the 13 th omega 0.0000 22.5116 [eV]
1 2 3 4 5 6 7 8 9
1 -0.469 0.035 -0.031 -0.018 0.013 -0.018 0.013 -0.018 0.013
-0.002 -0.000 -0.003 0.001 -0.000 0.001 -0.000 0.001 -0.000
2 0.035 -2.638 0.064 0.091 0.137 0.091 0.137 0.091 0.137
0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000
chi0(G,G') at the 14 th omega 0.0000 43.0948 [eV]
1 2 3 4 5 6 7 8 9
1 -0.138 0.018 -0.007 -0.007 0.007 -0.007 0.007 -0.007 0.007
-0.001 -0.000 -0.001 0.000 -0.000 0.000 -0.000 0.000 -0.000
2 0.018 -1.489 0.010 0.016 0.069 0.016 0.069 0.016 0.069
0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 113.29 [%]
--------------------------------------------------------------------------------
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 -10.118 -0.151 -0.135 -0.125 -0.111 -0.125 -0.110 -0.125 -0.111
-0.000 0.000 0.000 0.006 0.006 -0.003 -0.003 -0.003 -0.003
2 -0.151 -3.093 0.161 0.379 0.290 0.380 0.290 0.379 0.290
-0.000 -0.000 0.000 0.006 0.006 -0.001 -0.006 -0.005 -0.000
chi0(G,G') at the 2 th omega 3.0235 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -10.344 -0.079 -0.063 -0.651 -0.156 -0.652 -0.155 -0.651 -0.157
-1.811 -0.076 0.881 0.258 -0.043 0.248 -0.054 0.248 -0.054
2 -0.079 -3.167 -0.005 0.301 0.325 0.301 0.325 0.301 0.325
-0.076 -0.028 0.070 0.044 0.013 0.039 -0.005 0.028 0.009
chi0(G,G') at the 3 th omega 6.0470 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -4.175 0.065 -1.563 0.540 -0.122 0.539 -0.139 0.540 -0.104
-3.169 -0.124 0.739 -0.228 -0.080 -0.246 -0.085 -0.236 -0.103
2 0.065 -3.866 -0.151 0.222 0.711 0.223 0.709 0.221 0.713
-0.124 -0.425 -0.140 -0.006 0.225 -0.024 0.220 -0.015 0.202
chi0(G,G') at the 4 th omega 9.0705 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.526 -0.089 -1.946 -0.058 0.131 -0.057 0.130 -0.058 0.132
-4.287 -0.144 -0.692 0.233 -0.021 0.214 -0.041 0.216 -0.039
2 -0.089 -3.598 0.377 0.491 0.397 0.491 0.397 0.493 0.397
-0.144 -0.112 0.040 0.138 0.031 0.117 0.014 0.123 0.011
chi0(G,G') at the 5 th omega 12.0939 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -9.001 -0.118 -1.250 -0.567 -0.311 -0.566 -0.311 -0.567 -0.310
-27.188 -0.349 -2.434 -0.964 -0.558 -0.995 -0.590 -0.992 -0.587
2 -0.118 -1.191 0.520 -0.622 0.142 -0.622 0.142 -0.622 0.142
-0.349 -0.794 -0.674 0.226 0.301 0.195 0.271 0.200 0.271
chi0(G,G') at the 6 th omega 15.1174 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 3.315 0.355 -0.860 -0.452 0.111 -0.448 0.115 -0.448 0.115
-4.382 -0.136 -0.866 -0.584 -0.059 -0.659 -0.139 -0.653 -0.132
2 0.355 -2.315 -0.353 0.904 0.087 0.908 0.091 0.908 0.091
-0.136 -4.104 1.850 -1.839 0.723 -1.914 0.646 -1.906 0.651
chi0(G,G') at the 7 th omega 18.1409 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 6.122 -0.046 1.166 -0.637 1.033 -0.622 1.049 -0.623 1.048
-3.965 0.015 0.098 -0.895 0.190 -0.743 0.351 -0.756 0.337
2 -0.046 -2.749 2.948 0.460 -0.716 0.475 -0.701 0.474 -0.702
0.015 -1.599 0.491 0.642 0.364 0.790 0.522 0.779 0.507
chi0(G,G') at the 8 th omega 21.1644 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 6.270 -0.339 -0.128 -0.312 0.041 -0.311 0.041 -0.311 0.042
-1.873 0.631 0.472 0.522 0.504 0.560 0.544 0.556 0.540
2 -0.339 -2.454 -0.553 1.640 0.235 1.641 0.236 1.641 0.236
0.631 -1.448 -0.008 0.430 0.226 0.466 0.266 0.464 0.261
chi0(G,G') at the 9 th omega 24.1879 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.407 -0.217 0.171 0.178 0.089 0.178 0.089 0.178 0.089
-0.186 0.223 -0.029 -0.064 0.009 -0.042 0.032 -0.044 0.030
2 -0.217 3.807 -0.690 -2.841 0.091 -2.841 0.091 -2.841 0.091
0.223 -5.597 0.373 2.006 0.047 2.027 0.069 2.026 0.067
chi0(G,G') at the 10 th omega 27.2114 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.206 0.077 0.082 0.031 0.004 0.031 0.004 0.031 0.005
-0.092 0.014 0.008 0.006 0.029 0.021 0.045 0.020 0.044
2 0.077 -1.686 -0.174 -0.347 0.435 -0.346 0.435 -0.346 0.435
0.014 -0.454 0.019 0.118 -0.062 0.132 -0.046 0.132 -0.048
chi0(G,G') at the 11 th omega 0.0000 3.8998 [eV]
1 2 3 4 5 6 7 8 9
1 -7.079 -0.063 -0.176 -0.099 -0.056 -0.098 -0.053 -0.097 -0.054
0.001 -0.000 -0.001 0.015 -0.003 0.007 -0.011 0.008 -0.012
2 -0.063 -2.964 0.139 0.309 0.256 0.311 0.259 0.312 0.257
0.000 -0.000 -0.001 0.007 0.005 -0.000 -0.006 -0.002 -0.002
chi0(G,G') at the 12 th omega 0.0000 10.6897 [eV]
1 2 3 4 5 6 7 8 9
1 -3.656 0.012 -0.151 -0.056 -0.014 -0.052 -0.009 -0.052 -0.010
0.001 0.000 0.012 0.005 0.001 -0.002 -0.006 -0.001 -0.006
2 0.012 -2.583 0.097 0.204 0.198 0.207 0.203 0.208 0.201
-0.000 -0.000 0.000 0.005 0.004 -0.001 -0.003 -0.002 -0.002
chi0(G,G') at the 13 th omega 0.0000 22.5116 [eV]
1 2 3 4 5 6 7 8 9
1 -1.470 0.033 -0.064 -0.021 0.010 -0.017 0.015 -0.017 0.014
0.001 0.000 0.008 0.002 0.000 -0.002 -0.003 -0.001 -0.003
2 0.033 -1.964 0.042 0.098 0.136 0.102 0.141 0.102 0.140
-0.000 -0.000 0.000 0.002 0.002 -0.001 -0.002 -0.001 -0.001
chi0(G,G') at the 14 th omega 0.0000 43.0948 [eV]
1 2 3 4 5 6 7 8 9
1 -0.505 0.026 -0.020 -0.006 0.011 -0.003 0.015 -0.003 0.014
0.000 0.000 0.005 0.001 -0.000 -0.001 -0.001 -0.001 -0.001
2 0.026 -1.227 0.009 0.033 0.081 0.035 0.084 0.036 0.083
-0.000 -0.000 0.000 0.001 0.001 -0.000 -0.001 -0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 96.84 [%]
--------------------------------------------------------------------------------
q-point number 4 q = ( 0.250000, 0.250000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -10.134 -0.105 -0.123 -0.123 -0.105 -0.123 -0.105 -0.105 -0.123
0.000 0.050 0.033 -0.000 -0.000 -0.000 -0.000 -0.050 -0.033
2 -0.105 -6.334 0.203 0.595 0.474 0.595 0.474 0.487 0.481
-0.050 -0.000 -0.000 -0.003 -0.002 -0.000 -0.002 -0.004 -0.003
chi0(G,G') at the 2 th omega 3.0235 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -6.196 -0.401 0.128 0.139 -0.389 0.139 -0.389 -0.377 0.149
-1.339 -0.071 -0.229 -0.073 0.040 -0.073 0.040 0.152 0.083
2 -0.377 -6.697 -0.007 0.879 0.254 0.879 0.254 0.603 1.004
0.152 -0.297 -0.024 0.074 0.003 0.078 0.003 0.041 0.146
chi0(G,G') at the 3 th omega 6.0470 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.582 -0.215 0.270 0.034 -0.223 0.034 -0.223 -0.230 -0.202
-9.380 -0.230 0.100 -0.336 -0.217 -0.336 -0.217 -0.205 -0.771
2 -0.230 -5.993 0.140 0.342 1.261 0.342 1.261 -0.144 -0.661
-0.205 -1.447 0.591 -0.661 0.857 -0.653 0.857 -0.718 1.122
chi0(G,G') at the 4 th omega 9.0705 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 6.971 0.360 -0.525 -0.526 0.360 -0.526 0.360 0.360 -0.528
-4.217 0.173 -0.114 -0.134 0.187 -0.134 0.187 0.202 -0.154
2 0.360 -6.415 1.041 0.169 0.590 0.154 0.590 1.660 -0.785
0.202 -2.455 0.256 0.815 0.617 0.763 0.617 0.357 -1.482
chi0(G,G') at the 5 th omega 12.0939 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.514 0.137 -0.187 -0.187 0.137 -0.187 0.137 0.137 -0.187
-1.455 0.202 -0.328 -0.336 0.212 -0.336 0.212 0.222 -0.343
2 0.137 -8.406 1.317 0.642 0.938 0.642 0.938 -0.017 -0.125
0.222 -8.756 -0.979 3.753 1.080 3.747 1.080 0.119 0.268
chi0(G,G') at the 6 th omega 15.1174 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.381 0.063 0.034 0.034 0.063 0.034 0.063 0.063 0.034
-0.516 0.051 0.048 0.044 0.059 0.044 0.059 0.067 0.040
2 0.063 -4.934 0.469 0.935 -0.063 0.935 -0.063 1.221 -1.191
0.067 -1.535 0.165 0.281 0.135 0.278 0.135 0.358 -0.257
chi0(G,G') at the 7 th omega 18.1409 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.353 -0.081 0.075 0.075 -0.081 0.075 -0.081 -0.081 0.075
-0.097 0.321 -0.292 -0.294 0.327 -0.294 0.327 0.334 -0.296
2 -0.081 -4.038 0.523 0.840 0.921 0.840 0.921 -1.314 1.209
0.334 -7.280 0.317 3.790 -0.639 3.788 -0.639 -1.013 0.734
chi0(G,G') at the 8 th omega 21.1644 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.911 0.059 0.008 0.008 0.059 0.008 0.059 0.059 0.008
-0.059 0.185 0.081 0.079 0.191 0.079 0.191 0.196 0.077
2 0.059 -11.891 1.029 0.532 0.391 0.532 0.391 4.476 0.978
0.196 -13.310 1.422 0.643 -0.457 0.641 -0.457 3.094 -0.693
chi0(G,G') at the 9 th omega 24.1879 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.672 -0.028 0.150 0.150 -0.028 0.150 -0.028 -0.028 0.150
-0.024 0.038 -0.055 -0.057 0.042 -0.057 0.042 0.047 -0.058
2 -0.028 2.368 -1.769 -2.318 0.299 -2.318 0.299 -0.463 -0.351
0.047 -3.380 0.797 1.340 -0.089 1.338 -0.089 0.130 0.007
chi0(G,G') at the 10 th omega 27.2114 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.543 -0.008 0.050 0.050 -0.008 0.050 -0.008 -0.008 0.050
-0.014 0.007 -0.009 -0.010 0.011 -0.010 0.011 0.015 -0.011
2 -0.008 0.393 -1.701 -0.734 -0.116 -0.734 -0.116 -0.519 0.008
0.015 -1.410 0.784 -0.156 0.183 -0.157 0.183 0.441 -0.114
chi0(G,G') at the 11 th omega 0.0000 3.8998 [eV]
1 2 3 4 5 6 7 8 9
1 -5.547 -0.034 -0.132 -0.119 -0.013 -0.119 -0.013 0.007 -0.107
-0.078 0.008 -0.004 -0.002 -0.003 -0.002 -0.003 -0.013 -0.000
2 -0.034 -5.431 0.186 0.433 0.346 0.433 0.346 0.396 0.401
-0.008 -0.000 -0.000 -0.002 -0.001 0.000 -0.000 -0.001 0.001
chi0(G,G') at the 12 th omega 0.0000 10.6897 [eV]
1 2 3 4 5 6 7 8 9
1 -1.993 0.016 -0.068 -0.066 0.026 -0.066 0.026 0.035 -0.064
-0.035 0.001 -0.003 -0.001 -0.001 -0.001 -0.001 -0.003 0.002
2 0.016 -4.128 0.148 0.230 0.237 0.229 0.237 0.250 0.211
-0.001 -0.000 -0.000 -0.001 -0.000 0.000 -0.000 -0.000 0.000
chi0(G,G') at the 13 th omega 0.0000 22.5116 [eV]
1 2 3 4 5 6 7 8 9
1 -0.608 0.018 -0.026 -0.026 0.023 -0.026 0.023 0.028 -0.026
-0.017 -0.000 -0.001 -0.000 -0.001 -0.000 -0.001 -0.001 0.000
2 0.018 -2.734 0.069 0.074 0.138 0.073 0.138 0.114 0.104
0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000
chi0(G,G') at the 14 th omega 0.0000 43.0948 [eV]
1 2 3 4 5 6 7 8 9
1 -0.182 0.010 -0.009 -0.009 0.013 -0.009 0.013 0.015 -0.009
-0.009 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
2 0.010 -1.500 0.011 0.005 0.070 0.004 0.070 0.033 0.044
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 108.91 [%]
--------------------------------------------------------------------------------
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 -10.628 -0.155 -0.126 -0.127 -0.127 -0.127 -0.127 -0.122 -0.124
-0.000 0.004 0.047 0.015 -0.016 0.015 -0.018 -0.054 0.023
2 -0.155 -3.739 0.161 0.438 0.314 0.438 0.314 0.373 0.423
-0.004 0.000 0.002 0.000 0.001 0.001 -0.003 -0.003 0.001
chi0(G,G') at the 2 th omega 3.0235 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -11.025 -0.280 -0.355 0.414 0.105 0.414 0.105 -0.184 0.402
-1.105 -0.048 -0.069 0.129 0.003 0.128 0.000 -0.037 0.090
2 -0.279 -3.738 0.110 0.571 0.374 0.571 0.376 0.322 0.418
-0.061 -0.085 0.006 0.061 0.028 0.063 0.015 -0.007 0.059
chi0(G,G') at the 3 th omega 6.0470 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -8.878 0.084 -1.297 -1.148 0.368 -1.148 0.369 0.390 -1.625
-11.494 0.210 -1.169 -1.630 -0.403 -1.631 -0.406 0.008 -1.300
2 0.085 -3.424 0.533 0.234 0.261 0.234 0.261 0.388 0.319
0.222 -0.568 -0.387 0.253 0.000 0.253 0.006 0.132 0.265
chi0(G,G') at the 4 th omega 9.0705 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.507 0.082 -0.404 -0.139 -0.089 -0.153 -0.086 -0.267 0.009
-1.911 -0.092 0.596 -0.135 -0.054 -0.136 -0.060 0.048 -0.146
2 0.080 -3.001 0.303 0.247 0.110 0.223 0.113 0.279 -0.339
-0.099 -0.236 0.219 0.024 0.005 0.028 0.004 0.227 -0.028
chi0(G,G') at the 5 th omega 12.0939 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -8.553 -0.145 -0.427 -0.179 -0.264 -0.178 -0.263 0.134 -0.173
-9.284 0.003 -0.993 -0.267 -0.092 -0.277 -0.111 -0.192 -0.474
2 -0.145 -3.966 0.663 1.384 0.655 1.384 0.655 -0.497 -0.022
0.005 -1.900 0.134 0.995 0.200 0.994 0.200 0.177 0.343
chi0(G,G') at the 6 th omega 15.1174 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.217 -0.305 0.123 0.282 0.194 0.283 0.195 -0.106 -0.212
-5.405 -1.525 -0.108 -0.016 -0.619 -0.007 -0.603 -0.178 -0.011
2 -0.305 -6.416 1.319 0.975 0.362 0.975 0.362 0.130 1.186
-1.525 -3.465 2.167 0.129 -0.613 0.129 -0.611 -1.007 1.683
chi0(G,G') at the 7 th omega 18.1409 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 6.103 0.367 0.444 0.109 0.337 0.109 0.337 0.505 0.953
-1.508 -0.015 -0.040 -0.052 -0.001 -0.049 0.005 -0.095 -0.167
2 0.367 -2.572 3.204 -0.229 -0.132 -0.229 -0.132 -0.226 -1.498
-0.014 -0.998 -0.237 0.180 0.083 0.180 0.084 0.535 0.301
chi0(G,G') at the 8 th omega 21.1644 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 3.619 0.073 0.142 0.340 0.153 0.340 0.154 0.058 0.127
-0.408 0.073 -0.092 -0.051 0.036 -0.050 0.039 0.038 0.015
2 0.073 -3.893 -0.530 -0.265 0.446 -0.265 0.446 -0.154 -0.069
0.073 -0.715 0.584 0.040 0.277 0.040 0.277 -0.104 0.460
chi0(G,G') at the 9 th omega 24.1879 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.842 0.137 0.379 0.247 0.128 0.247 0.128 0.181 0.004
-0.497 -0.015 0.024 0.164 0.065 0.165 0.068 0.113 -0.035
2 0.137 -1.986 -1.876 0.151 -0.418 0.151 -0.418 0.283 -0.334
-0.014 -0.873 0.509 -0.086 0.150 -0.086 0.150 0.249 0.126
chi0(G,G') at the 10 th omega 27.2114 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.725 0.285 0.081 -0.153 0.161 -0.153 0.161 0.037 -0.058
-0.182 0.455 -0.082 -0.351 0.194 -0.350 0.196 0.024 -0.305
2 0.285 -5.316 -0.687 1.273 -0.376 1.273 -0.376 -0.316 0.866
0.456 -7.716 -0.650 2.738 -1.152 2.738 -1.152 -0.184 -0.196
chi0(G,G') at the 11 th omega 0.0000 3.8998 [eV]
1 2 3 4 5 6 7 8 9
1 -6.947 -0.056 -0.184 -0.107 -0.043 -0.107 -0.043 -0.074 -0.092
-0.036 -0.001 -0.012 0.011 -0.010 0.010 -0.012 -0.001 0.012
2 -0.056 -3.460 0.149 0.339 0.271 0.339 0.272 0.312 0.335
0.001 -0.000 0.000 -0.000 0.000 0.000 -0.002 0.000 0.000
chi0(G,G') at the 12 th omega 0.0000 10.6897 [eV]
1 2 3 4 5 6 7 8 9
1 -3.517 0.012 -0.117 -0.075 0.007 -0.075 0.008 -0.016 -0.050
-0.025 -0.002 -0.006 0.005 -0.002 0.004 -0.004 -0.001 0.001
2 0.012 -2.933 0.116 0.204 0.206 0.204 0.207 0.227 0.218
0.002 -0.000 0.000 -0.000 0.000 -0.000 -0.001 -0.000 0.000
chi0(G,G') at the 13 th omega 0.0000 22.5116 [eV]
1 2 3 4 5 6 7 8 9
1 -1.383 0.031 -0.050 -0.033 0.024 -0.032 0.025 0.008 -0.014
-0.013 -0.001 -0.002 0.002 -0.001 0.001 -0.001 -0.000 -0.000
2 0.031 -2.171 0.053 0.087 0.140 0.087 0.141 0.124 0.134
0.001 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
chi0(G,G') at the 14 th omega 0.0000 43.0948 [eV]
1 2 3 4 5 6 7 8 9
1 -0.468 0.023 -0.015 -0.011 0.019 -0.011 0.019 0.010 -0.002
-0.007 -0.001 -0.001 0.001 -0.000 0.001 -0.000 -0.000 -0.000
2 0.023 -1.325 0.011 0.023 0.083 0.023 0.083 0.050 0.072
0.001 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 95.75 [%]
--------------------------------------------------------------------------------
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 -9.137 -0.168 -0.096 -0.108 -0.108 -0.108 -0.108 -0.096 -0.168
-0.000 0.025 -0.011 0.003 -0.002 0.016 -0.017 0.011 -0.025
2 -0.168 -9.281 0.146 0.774 0.366 0.774 0.366 0.570 0.299
-0.025 0.000 -0.001 -0.001 0.004 -0.004 -0.001 0.004 -0.006
chi0(G,G') at the 2 th omega 3.0235 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -12.206 -0.167 -0.175 -0.111 -0.119 -0.120 -0.111 -0.176 -0.166
-0.981 0.074 -0.053 -0.056 -0.021 0.002 -0.081 -0.014 -0.010
2 -0.166 -9.724 0.138 0.018 1.171 0.009 1.170 0.500 -0.446
-0.009 -1.199 0.046 0.336 -0.302 0.395 -0.299 0.100 0.697
chi0(G,G') at the 3 th omega 6.0470 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -5.935 -0.066 -0.140 -0.028 -0.028 -0.028 -0.027 -0.146 -0.054
-0.902 0.099 -0.074 0.001 -0.068 -0.030 -0.039 0.034 -0.120
2 -0.055 -6.377 0.214 0.141 0.141 0.140 0.141 0.496 0.815
-0.118 -0.789 -0.003 0.204 0.059 0.173 0.060 0.033 -0.117
chi0(G,G') at the 4 th omega 9.0705 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 4.284 -0.517 0.265 -0.100 -0.070 -0.098 -0.070 0.232 -0.462
-11.843 2.025 -0.405 -0.510 -0.352 -0.546 -0.321 -0.664 2.502
2 -0.462 -3.482 0.892 -0.228 -1.373 -0.228 -1.373 -0.711 1.380
2.501 -5.478 0.217 0.753 -0.030 0.732 -0.016 0.020 -1.868
chi0(G,G') at the 5 th omega 12.0939 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.542 -1.598 2.310 -0.630 -0.621 -0.622 -0.629 2.310 -1.595
-29.151 -1.930 1.783 -2.164 -2.073 -2.104 -2.130 1.732 -1.817
2 -1.595 -14.346 -0.602 4.994 -0.780 4.995 -0.787 0.717 -2.927
-1.817 -26.006 -1.261 8.415 2.499 8.421 2.442 1.787 -0.331
chi0(G,G') at the 6 th omega 15.1174 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 4.522 -0.390 0.345 -0.439 -0.439 -0.439 -0.439 0.345 -0.389
-8.000 -0.118 -0.161 0.354 0.380 0.363 0.371 -0.192 -0.053
2 -0.389 -6.489 0.797 1.120 -0.226 1.120 -0.226 0.247 -0.382
-0.053 -2.895 1.099 0.694 -0.013 0.690 -0.029 0.606 -0.264
chi0(G,G') at the 7 th omega 18.1409 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 4.386 0.122 0.307 0.262 0.262 0.262 0.262 0.307 0.123
-0.911 -0.600 0.285 -0.053 -0.038 -0.049 -0.041 0.262 -0.554
2 0.123 -2.209 0.461 -1.058 0.246 -1.058 0.246 0.685 -1.029
-0.554 -15.618 1.701 -5.151 1.532 -5.156 1.522 1.553 -2.718
chi0(G,G') at the 8 th omega 21.1644 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.367 -0.021 0.198 0.113 0.113 0.113 0.113 0.198 -0.021
-0.499 -0.336 0.266 0.207 0.217 0.209 0.215 0.248 -0.301
2 -0.021 0.337 0.344 -1.612 0.230 -1.612 0.230 -0.509 -0.275
-0.301 -14.800 2.585 0.223 -1.378 0.219 -1.385 1.409 -2.710
chi0(G,G') at the 9 th omega 24.1879 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.553 0.233 -0.071 0.003 0.003 0.003 0.003 -0.071 0.233
-0.090 -0.203 0.028 -0.005 0.002 -0.004 0.001 0.014 -0.174
2 0.233 10.854 1.736 -1.942 -0.789 -1.942 -0.789 -2.585 1.420
-0.175 -9.178 0.512 0.405 0.517 0.401 0.510 1.675 -1.482
chi0(G,G') at the 10 th omega 27.2114 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.164 0.114 -0.020 -0.008 -0.008 -0.008 -0.008 -0.020 0.114
-0.056 -0.033 0.074 -0.001 0.005 -0.000 0.005 0.062 -0.009
2 0.114 4.977 -2.017 0.098 -0.461 0.098 -0.461 -2.175 0.830
-0.009 -2.306 0.756 -0.667 -0.128 -0.670 -0.133 0.800 -0.431
chi0(G,G') at the 11 th omega 0.0000 3.8998 [eV]
1 2 3 4 5 6 7 8 9
1 -6.495 -0.167 -0.025 -0.072 -0.069 -0.072 -0.069 -0.038 -0.143
-0.000 0.020 -0.009 0.007 -0.007 0.008 -0.009 0.009 -0.020
2 -0.167 -7.325 0.165 0.488 0.301 0.474 0.296 0.381 0.111
-0.020 0.000 -0.001 -0.001 0.003 -0.003 -0.001 0.003 -0.005
chi0(G,G') at the 12 th omega 0.0000 10.6897 [eV]
1 2 3 4 5 6 7 8 9
1 -3.018 -0.124 0.031 -0.024 -0.021 -0.025 -0.020 0.016 -0.095
-0.000 0.009 -0.004 0.005 -0.005 0.002 -0.002 0.004 -0.009
2 -0.124 -4.508 0.130 0.208 0.161 0.200 0.154 0.193 -0.030
-0.009 0.000 -0.001 -0.000 0.001 -0.001 -0.001 0.001 -0.002
chi0(G,G') at the 13 th omega 0.0000 22.5116 [eV]
1 2 3 4 5 6 7 8 9
1 -1.087 -0.057 0.037 -0.001 0.002 -0.002 0.002 0.027 -0.038
-0.000 0.003 -0.001 0.002 -0.002 0.000 -0.000 0.001 -0.003
2 -0.057 -2.222 0.060 0.031 0.063 0.027 0.058 0.063 -0.049
-0.003 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001
chi0(G,G') at the 14 th omega 0.0000 43.0948 [eV]
1 2 3 4 5 6 7 8 9
1 -0.351 -0.021 0.024 0.003 0.005 0.003 0.005 0.019 -0.010
-0.000 0.001 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.001
2 -0.021 -0.890 0.011 -0.017 0.020 -0.019 0.017 0.007 -0.027
-0.001 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 97.96 [%]
--------------------------------------------------------------------------------
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 -9.026 -0.112 -0.132 -0.132 -0.112 -0.132 -0.112 -0.112 -0.132
-0.000 0.011 0.009 -0.000 0.000 0.000 -0.000 -0.011 -0.009
2 -0.112 -3.823 0.153 0.380 0.262 0.380 0.263 0.284 0.338
-0.011 0.000 -0.003 0.005 0.007 0.006 -0.000 -0.005 -0.008
chi0(G,G') at the 2 th omega 3.0235 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -11.863 -0.174 -0.166 -0.165 -0.174 -0.165 -0.174 -0.173 -0.165
-0.498 0.009 0.000 -0.008 -0.012 -0.008 -0.012 -0.032 -0.016
2 -0.173 -3.903 0.176 0.419 0.259 0.419 0.260 0.287 0.336
-0.032 -0.026 -0.001 0.010 0.010 0.013 0.000 -0.005 -0.009
chi0(G,G') at the 3 th omega 6.0470 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -8.393 -0.197 -0.129 -0.131 -0.194 -0.131 -0.194 -0.191 -0.132
-0.566 0.018 -0.002 -0.003 -0.036 -0.003 -0.037 -0.092 -0.004
2 -0.191 -4.747 0.166 0.759 0.379 0.758 0.380 0.363 0.389
-0.092 -0.121 -0.007 0.056 0.031 0.065 0.017 -0.006 -0.041
chi0(G,G') at the 4 th omega 9.0705 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -5.074 0.249 -0.026 -0.003 0.266 -0.003 0.266 0.284 0.021
-7.228 -0.440 1.822 1.946 -0.304 1.946 -0.303 -0.168 2.070
2 0.284 -3.851 0.993 -0.628 0.486 -0.628 0.487 0.433 -0.475
-0.168 -0.559 -0.052 0.424 0.080 0.417 0.058 0.017 0.451
chi0(G,G') at the 5 th omega 12.0939 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -10.719 -0.059 -0.328 -0.328 -0.058 -0.328 -0.058 -0.058 -0.327
-34.584 -1.000 -1.371 -1.357 -0.970 -1.357 -0.970 -0.941 -1.344
2 -0.058 -3.275 0.089 0.325 0.271 0.326 0.274 0.123 0.087
-0.941 -0.307 -0.039 -0.002 -0.029 -0.004 -0.081 0.100 -0.031
chi0(G,G') at the 6 th omega 15.1174 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.612 -0.190 -0.393 -0.393 -0.190 -0.393 -0.190 -0.190 -0.393
-7.600 -0.100 -0.104 -0.098 -0.083 -0.098 -0.083 -0.066 -0.092
2 -0.190 -6.539 0.000 1.249 0.346 1.249 0.367 0.208 0.884
-0.066 -1.295 0.300 0.176 -0.161 0.175 -0.005 0.389 -0.168
chi0(G,G') at the 7 th omega 18.1409 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 4.436 0.345 -0.093 -0.093 0.345 -0.093 0.345 0.345 -0.093
-16.145 0.360 -1.078 -1.075 0.372 -1.075 0.372 0.384 -1.071
2 0.345 -2.083 0.672 -0.203 -0.189 -0.203 -0.187 0.209 0.294
0.384 -1.434 1.066 2.818 -0.219 2.817 -0.187 -0.639 1.296
chi0(G,G') at the 8 th omega 21.1644 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 3.717 0.443 0.043 0.043 0.443 0.043 0.443 0.443 0.044
-3.167 -0.323 0.168 0.170 -0.313 0.170 -0.313 -0.304 0.173
2 0.443 -3.315 -0.241 0.242 0.141 0.242 0.142 0.354 -0.139
-0.304 -1.673 -0.332 0.343 -0.133 0.342 -0.114 0.533 -0.623
chi0(G,G') at the 9 th omega 24.1879 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 5.555 -0.198 0.113 0.113 -0.198 0.113 -0.198 -0.198 0.113
-1.600 -0.114 0.252 0.253 -0.107 0.253 -0.107 -0.099 0.255
2 -0.198 3.111 2.471 -2.625 -0.652 -2.625 -0.652 -2.114 0.111
-0.099 -5.853 1.340 1.729 -0.029 1.729 -0.016 1.954 0.021
chi0(G,G') at the 10 th omega 27.2114 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.678 0.017 -0.002 -0.002 0.017 -0.002 0.017 0.017 -0.002
-0.953 -0.059 -0.016 -0.015 -0.053 -0.015 -0.053 -0.046 -0.014
2 0.017 -2.404 -1.147 0.854 -1.056 0.854 -1.055 -0.374 0.094
-0.046 -1.414 0.637 -0.093 -0.069 -0.093 -0.059 -0.066 0.561
chi0(G,G') at the 11 th omega 0.0000 3.8998 [eV]
1 2 3 4 5 6 7 8 9
1 -7.098 -0.075 -0.115 -0.116 -0.068 -0.116 -0.068 -0.062 -0.117
-0.000 0.010 0.007 -0.000 0.000 0.000 -0.000 -0.010 -0.007
2 -0.075 -3.620 0.158 0.333 0.239 0.332 0.242 0.265 0.301
-0.010 0.000 -0.002 0.004 0.006 0.005 -0.001 -0.005 -0.007
chi0(G,G') at the 12 th omega 0.0000 10.6897 [eV]
1 2 3 4 5 6 7 8 9
1 -4.033 -0.017 -0.075 -0.076 -0.010 -0.076 -0.010 -0.002 -0.076
-0.000 0.004 0.003 -0.000 0.000 0.000 -0.000 -0.004 -0.003
2 -0.017 -3.058 0.128 0.200 0.187 0.199 0.191 0.210 0.210
-0.004 0.000 -0.002 0.002 0.004 0.003 -0.001 -0.003 -0.003
chi0(G,G') at the 13 th omega 0.0000 22.5116 [eV]
1 2 3 4 5 6 7 8 9
1 -1.775 0.013 -0.032 -0.032 0.019 -0.032 0.019 0.024 -0.032
-0.000 0.001 0.001 -0.000 0.000 0.000 -0.000 -0.001 -0.001
2 0.013 -2.242 0.065 0.079 0.128 0.079 0.132 0.129 0.123
-0.001 0.000 -0.001 0.001 0.001 0.001 -0.000 -0.001 -0.001
chi0(G,G') at the 14 th omega 0.0000 43.0948 [eV]
1 2 3 4 5 6 7 8 9
1 -0.646 0.017 -0.010 -0.010 0.019 -0.010 0.019 0.022 -0.010
-0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
2 0.017 -1.357 0.015 0.017 0.075 0.017 0.078 0.060 0.062
-0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 7 : 94.00 [%]
--------------------------------------------------------------------------------
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 -9.515 -0.130 -0.152 -0.114 -0.111 -0.111 -0.114 -0.152 -0.130
-0.000 0.009 -0.002 -0.012 0.055 -0.036 -0.010 0.002 0.019
2 -0.130 -9.515 0.154 0.527 0.405 0.714 0.428 0.366 0.237
-0.009 -0.000 0.004 0.002 0.003 0.002 -0.004 -0.004 0.000
chi0(G,G') at the 2 th omega 3.0235 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -9.799 -0.441 -0.153 -0.197 -0.043 -0.027 -0.196 -0.154 -0.456
-0.959 -0.329 -0.035 0.023 0.244 0.392 0.035 -0.038 -0.545
2 -0.445 -9.799 0.083 0.486 1.351 1.885 0.402 0.309 -0.684
-0.388 -0.959 -0.008 0.053 0.401 0.371 -0.019 0.008 -0.414
chi0(G,G') at the 3 th omega 6.0470 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -6.939 0.082 0.015 -0.137 -0.415 -0.415 -0.138 0.019 0.320
-4.841 -0.218 -0.217 -0.131 -0.113 -0.077 -0.125 -0.207 0.180
2 0.082 -6.939 0.265 0.222 -3.275 1.116 1.778 0.395 -1.767
-0.249 -4.841 -0.114 -0.663 0.961 0.191 1.055 0.058 2.605
chi0(G,G') at the 4 th omega 9.0705 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.151 -0.802 0.008 -0.114 -0.060 -0.060 -0.114 0.008 -0.793
-4.726 0.234 -0.196 -0.013 -0.070 -0.044 0.001 -0.191 0.150
2 -0.811 -1.151 -0.080 0.382 0.433 -0.049 -0.715 0.071 1.341
0.075 -4.726 -0.012 0.823 0.079 0.373 -0.753 0.205 1.767
chi0(G,G') at the 5 th omega 12.0939 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -9.023 -0.980 0.067 -0.143 -0.174 -0.180 -0.158 0.056 -0.970
-19.327 -1.660 -0.383 -0.414 -0.496 -0.447 -0.341 -0.333 -1.617
2 -0.971 -9.023 0.417 1.038 0.704 0.798 -0.400 -0.122 0.588
-1.623 -19.327 -0.072 4.301 0.862 8.132 0.391 0.303 -2.728
chi0(G,G') at the 6 th omega 15.1174 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 3.809 -0.340 0.105 -0.032 -0.000 -0.001 -0.033 0.105 -0.339
-7.688 -0.336 -0.192 0.086 -0.135 -0.138 0.070 -0.200 -0.314
2 -0.340 3.809 -0.266 -0.723 -0.660 0.956 -0.626 0.171 -1.010
-0.330 -7.688 1.269 0.970 0.030 -2.490 0.782 -0.667 0.807
chi0(G,G') at the 7 th omega 18.1409 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.565 0.435 -0.072 -0.012 0.411 0.411 -0.012 -0.072 0.436
-20.212 -1.370 -0.291 -0.113 -0.950 -0.946 -0.120 -0.295 -1.357
2 0.435 -3.565 0.801 0.090 1.524 -1.069 -0.367 0.177 -0.723
-1.365 -20.212 0.513 4.063 0.305 -1.186 1.029 0.925 -3.104
chi0(G,G') at the 8 th omega 21.1644 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.991 -0.208 -0.402 -0.149 0.206 0.206 -0.149 -0.402 -0.208
-13.420 -0.045 0.192 0.079 -0.532 -0.528 0.075 0.190 -0.036
2 -0.208 -3.991 0.628 0.146 0.475 -2.166 0.200 0.476 -1.029
-0.041 -13.420 0.651 0.501 -1.321 -1.194 -0.080 0.772 -3.332
chi0(G,G') at the 9 th omega 24.1879 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 6.010 0.505 0.139 0.337 0.154 0.154 0.336 0.139 0.505
-1.892 0.053 -0.054 -0.037 0.206 0.210 -0.040 -0.056 0.060
2 0.505 6.010 -0.547 -1.144 -0.395 0.890 -0.005 -0.554 0.809
0.056 -1.892 0.281 0.419 -0.256 -0.343 -0.045 0.079 0.010
chi0(G,G') at the 10 th omega 27.2114 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 5.547 0.163 0.349 0.397 0.542 0.542 0.397 0.349 0.163
-0.917 -0.011 0.126 -0.240 -0.035 -0.032 -0.242 0.124 -0.006
2 0.163 5.547 -0.816 -0.156 -0.191 -0.009 -0.119 -0.366 0.375
-0.009 -0.917 0.170 -0.093 0.081 -0.071 -0.008 -0.049 0.227
chi0(G,G') at the 11 th omega 0.0000 3.8998 [eV]
1 2 3 4 5 6 7 8 9
1 -7.256 -0.114 -0.089 -0.068 -0.116 -0.093 -0.067 -0.090 -0.135
-0.000 0.003 -0.001 -0.003 0.013 0.000 0.000 0.001 -0.008
2 -0.114 -7.256 0.142 0.376 0.344 0.496 0.327 0.274 -0.087
-0.003 0.000 0.003 0.002 0.001 0.001 -0.004 -0.002 -0.001
chi0(G,G') at the 12 th omega 0.0000 10.6897 [eV]
1 2 3 4 5 6 7 8 9
1 -4.317 -0.089 -0.021 -0.024 -0.064 -0.053 -0.025 -0.022 -0.091
-0.000 0.002 -0.000 -0.001 0.003 0.002 0.002 0.001 -0.007
2 -0.089 -4.317 0.105 0.179 0.131 0.191 0.198 0.155 -0.140
-0.002 0.000 0.002 0.001 0.000 0.001 -0.002 -0.001 -0.001
chi0(G,G') at the 13 th omega 0.0000 22.5116 [eV]
1 2 3 4 5 6 7 8 9
1 -2.022 -0.042 0.016 0.007 -0.020 -0.015 0.007 0.015 -0.041
-0.000 0.001 -0.000 -0.000 0.001 0.001 0.001 0.000 -0.002
2 -0.042 -2.022 0.049 0.047 0.039 0.006 0.100 0.061 -0.094
-0.001 0.000 0.001 0.000 0.000 0.000 -0.001 -0.000 -0.000
chi0(G,G') at the 14 th omega 0.0000 43.0948 [eV]
1 2 3 4 5 6 7 8 9
1 -0.774 -0.014 0.021 0.014 -0.002 0.000 0.014 0.020 -0.013
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.001
2 -0.014 -0.774 0.012 -0.001 0.008 -0.027 0.044 0.017 -0.041
-0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 8 : 93.81 [%]
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.6520000000E+00 7.6520000000E+00 7.6520000000E+00 Bohr
amu 2.69815390E+01
ecut 8.00000000E+00 Hartree
ecuteps 4.00000000E+00 Hartree
ecutwfn 8.00000000E+00 Hartree
enunit 1
etotal 0.0000000000E+00
fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
freqremax 1.00000000E+00 Hartree
gwcalctyp 2
istwfk 1 0 1 0 0 0 1 0
ixc 11
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 2.16431244E+01
P mkmem 8
natom 1
nband 30
nfreqim 4
nfreqre 10
ngfft 15 15 15
nkpt 8
npweps 51
npwwfn 113
nstep 50
nsym 48
ntypat 1
occ 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 3
optdriver 3
prtvol 5
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
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 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
toldfe 1.00000000E-08 Hartree
tsmear 5.00000000E-02 Hartree
typat 1
wtk 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
znucl 13.00000
================================================================================
- 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] 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
-
- [3] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [4] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 1.4 wall= 2.0
================================================================================
Calculation completed.
.Delivered 1 WARNINGs and 3 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.4 wall= 2.0
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