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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 19h15 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t36/t36.abi
- output file -> t36.abo
- root for input files -> t36i
- root for output files -> t36o
DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 2
- mband = 8 mffmem = 1 mkmem = 6
mpw = 303 nfft = 8000 nkpt = 6
================================================================================
P This job should need less than 3.543 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.224 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 2
- mband = 8 mffmem = 1 mkmem = 6
mpw = 303 nfft = 8000 nkpt = 6
================================================================================
P This job should need less than 3.543 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.224 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 3 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 2
- mband = 8 mffmem = 1 mkmem = 6
mpw = 303 nfft = 8000 nkpt = 6
================================================================================
P This job should need less than 3.543 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.224 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0260000000E+01 1.0260000000E+01 1.0260000000E+01 Bohr
amu 2.80855000E+01
bdgw3 1 8 1 8 1 8 1 8
1 8 1 8
diemac 1.20000000E+01
ecut 8.00000000E+00 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 3.00000000E+00 Hartree
ecuteps3 0.00000000E+00 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2 0.00000000E+00 Hartree
ecutsigx3 8.00000000E+00 Hartree
ecutwfn1 0.00000000E+00 Hartree
ecutwfn2 8.00000000E+00 Hartree
ecutwfn3 8.00000000E+00 Hartree
- fftalg 512
getscr1 0
getscr2 0
getscr3 -1
getwfk1 0
getwfk2 -1
getwfk3 -2
gwcalctyp 21
gw1rdm 2
inclvkb1 2
inclvkb2 0
inclvkb3 2
istwfk 0 0 1 0 1 1
ixc 11
ixc_sigma 11
jdtset 1 2 3
kpt -2.50000000E-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
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kptgw3 -2.50000000E-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
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 2.05200000E+01
P mkmem 6
natom 2
nband 8
ndtset 3
nfreqim1 -1
nfreqim2 40
nfreqim3 -1
ngfft 20 20 20
nkpt 6
nkptgw1 0
nkptgw2 0
nkptgw3 6
nomegasi1 12
nomegasi2 12
nomegasi3 20
npweps1 0
npweps2 59
npweps3 0
npwsigx1 0
npwsigx2 0
npwsigx3 283
npwwfn1 0
npwwfn2 283
npwwfn3 283
nstep 20
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
optdriver1 0
optdriver2 3
optdriver3 4
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 227
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
symsigma 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
toldfe 1.00000000E-06 Hartree
typat 1 1
wtk 0.18750 0.37500 0.09375 0.18750 0.12500 0.03125
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3573395400E+00 1.3573395400E+00 1.3573395400E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5650000000E+00 2.5650000000E+00 2.5650000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 6, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 303, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1300000 5.1300000 G(1)= -0.0974659 0.0974659 0.0974659
R(2)= 5.1300000 0.0000000 5.1300000 G(2)= 0.0974659 -0.0974659 0.0974659
R(3)= 5.1300000 5.1300000 0.0000000 G(3)= 0.0974659 0.0974659 -0.0974659
Unit cell volume ucvol= 2.7001139E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 8.000 => boxcut(ratio)= 2.16515
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Si-GGA.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Si-GGA.psp8
- Si ONCVPSP r_core= 1.60 1.72 1.92
- 14.00000 4.00000 150713 znucl, zion, pspdat
8 11 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= 9.35284323
--- l ekb(1:nproj) -->
0 5.077596 0.840525
1 2.714235 0.601251
2 -10.098774 -0.937313
pspatm: atomic psp has been read and splines computed
1.49645492E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 291.094 290.895
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.4477575773938 -8.448E+00 8.184E-03 2.116E+00
ETOT 2 -8.4515477760980 -3.790E-03 4.521E-04 4.013E-02
ETOT 3 -8.4515795353282 -3.176E-05 1.002E-04 3.485E-04
ETOT 4 -8.4515796676480 -1.323E-07 1.888E-05 1.565E-05
ETOT 5 -8.4515796730286 -5.381E-09 3.379E-06 4.609E-07
At SCF step 5, etot is converged :
for the second time, diff in etot= 5.381E-09 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.59167857E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.59167857E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.59167857E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1300000, 5.1300000, ]
- [ 5.1300000, 0.0000000, 5.1300000, ]
- [ 5.1300000, 5.1300000, 0.0000000, ]
lattice_lengths: [ 7.25492, 7.25492, 7.25492, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7001139E+02
convergence: {deltae: -5.381E-09, res2: 4.609E-07, residm: 3.379E-06, diffor: null, }
etotal : -8.45157967E+00
entropy : 0.00000000E+00
fermie : 1.62181221E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.59167857E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -3.59167857E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -3.59167857E-05, ]
pressure_GPa: 1.0567E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, -4.29983424E-25, ]
- [ 9.18354962E-41, -1.83670992E-40, 4.29983424E-25, ]
force_length_stats: {min: 4.29983424E-25, max: 4.29983424E-25, mean: 4.29983424E-25, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.72567115
2 2.00000 1.72567115
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 90.858E-09; max= 33.789E-07
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 3.6021E-24; max dE/dt= 4.4116E-24; dE/dt below (all hartree)
1 0.000000000000 -0.000000000000 0.000000000000
2 0.000000000000 -0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.35733954003335 1.35733954003335 1.35733954003335
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 -0.00000000000000
2 0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 2.4825105E-25 4.2998342E-25 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 -0.00000000000000
2 0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 1.2765581E-23 2.2110635E-23 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.260000000000 10.260000000000 10.260000000000 bohr
= 5.429358160133 5.429358160133 5.429358160133 angstroms
prteigrs : about to open file t36o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.16218 Average Vxc (hartree)= -0.34050
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 8, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
-0.23824 0.03295 0.09188 0.09188 0.20335 0.27746 0.37416 0.37416
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.09264107284074E+00
hartree : 5.59853412775753E-01
xc : -3.09974240863186E+00
Ewald energy : -8.40046478618609E+00
psp_core : 5.54219173999640E-01
local_psp : -2.30413517315433E+00
non_local_psp : 1.14604903532753E+00
total_energy : -8.45157967302862E+00
total_energy_eV : -2.29979178706155E+02
band_energy : -1.88133200070981E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.59167857E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.59167857E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.59167857E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.0567E+00 GPa]
- sigma(1 1)= -1.05670814E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.05670814E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.05670814E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 6, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 303, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 3, gwcalctyp: 21, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
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 5.1300000 5.1300000 G(1)= -0.0974659 0.0974659 0.0974659
R(2)= 5.1300000 0.0000000 5.1300000 G(2)= 0.0974659 -0.0974659 0.0974659
R(3)= 5.1300000 5.1300000 0.0000000 G(3)= 0.0974659 0.0974659 -0.0974659
Unit cell volume ucvol= 2.7001139E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.18750
2) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.37500
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
4) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
5) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
6) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
2) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
3) 5.00000000E-01 2.50000000E-01 2.50000000E-01 0.37500
4) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.12500
5) 5.00000000E-01 -2.50000000E-01 2.50000000E-01 0.18750
6) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.18750
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 20x 20x 20
total number of points = 8000
- screening: taking advantage of time-reversal symmetry
- Maximum band index for partially occupied states nbvw = 4
- Remaining bands to be divided among processors nbcw = 4
- Number of bands treated by each node ~4
rdqps: reading QP wavefunctions of the previous step
looking for file t36i_DS2_QPS
file not found, 1st iteration initialized with KS eigenelements
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.029628
r_s = 2.0048
omega_plasma = 16.6039 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 0.000000E+00 3.085463E+04
3 0.000000E+00 5.841256E+03
4 0.000000E+00 2.366045E+03
5 0.000000E+00 1.266008E+03
6 0.000000E+00 7.828056E+02
7 0.000000E+00 5.286835E+02
8 0.000000E+00 3.788060E+02
9 0.000000E+00 2.830883E+02
10 0.000000E+00 2.182742E+02
11 0.000000E+00 1.723721E+02
12 0.000000E+00 1.386898E+02
13 0.000000E+00 1.132540E+02
14 0.000000E+00 9.358506E+01
15 0.000000E+00 7.807053E+01
16 0.000000E+00 6.562525E+01
17 0.000000E+00 5.549725E+01
18 0.000000E+00 4.715212E+01
19 0.000000E+00 4.020173E+01
20 0.000000E+00 3.435869E+01
21 0.000000E+00 2.940660E+01
22 0.000000E+00 2.518004E+01
23 0.000000E+00 2.155086E+01
24 0.000000E+00 1.841860E+01
25 0.000000E+00 1.570363E+01
26 0.000000E+00 1.334227E+01
27 0.000000E+00 1.128315E+01
28 0.000000E+00 9.484493E+00
29 0.000000E+00 7.912154E+00
30 0.000000E+00 6.538042E+00
31 0.000000E+00 5.338962E+00
32 0.000000E+00 4.295704E+00
33 0.000000E+00 3.392336E+00
34 0.000000E+00 2.615648E+00
35 0.000000E+00 1.954719E+00
36 0.000000E+00 1.400572E+00
37 0.000000E+00 9.459046E-01
38 0.000000E+00 5.848775E-01
39 0.000000E+00 3.129524E-01
40 0.000000E+00 1.267637E-01
41 0.000000E+00 2.399832E-02
--------------------------------------------------------------------------------
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 -8.708 0.000 -0.344 0.000 -0.353 0.000 -0.335 -0.000
-0.000 0.000 -4.583 -0.000 -0.207 -0.000 -0.214 -0.000 -0.201
chi0(G,G') at the 2 th omega 0.0000********* [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 3 th omega 0.00005841.2562 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 4 th omega 0.00002366.0449 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 5 th omega 0.00001266.0076 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 6 th omega 0.0000 782.8056 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 7 th omega 0.0000 528.6835 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.000 -0.003 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.002 -0.000 -0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 8 th omega 0.0000 378.8060 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.000 -0.006 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.003 -0.000 -0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 9 th omega 0.0000 283.0883 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.000 -0.011 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.005 -0.000 -0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 10 th omega 0.0000 218.2742 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.000 -0.018 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.009 -0.000 -0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 11 th omega 0.0000 172.3721 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.000 -0.029 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.014 -0.000 -0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 12 th omega 0.0000 138.6898 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.000 -0.044 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.022 -0.000 -0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 13 th omega 0.0000 113.2540 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.000 -0.066 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.033 -0.000 -0.001 -0.000 -0.001 0.000 -0.001
chi0(G,G') at the 14 th omega 0.0000 93.5851 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.000 -0.097 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.048 -0.000 -0.001 -0.000 -0.001 0.000 -0.001
chi0(G,G') at the 15 th omega 0.0000 78.0705 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.000 -0.138 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000
-0.000 0.000 -0.068 -0.000 -0.001 -0.000 -0.001 0.000 -0.001
No. of calculated frequencies > 15, stop printing
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 25.3429
dielectric constant without local fields = 28.0445
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 10.13 [%]
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
0.039 0.004 -0.004 -0.012 0.012 0.012 -0.012 -0.004 0.004
-0.000 0.004 0.004 -0.012 -0.012 0.012 0.012 -0.004 -0.004
1 2 3 4 5 6 7 8 9
0.039 0.004 -0.004 -0.012 0.012 0.012 -0.012 -0.004 0.004
-0.000 -0.004 -0.004 0.012 0.012 -0.012 -0.012 0.004 0.004
Upper and lower wings at the 2 th omega 0.0000********* [eV]
1 2 3 4 5 6 7 8 9
1.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
1 2 3 4 5 6 7 8 9
1.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
Upper and lower wings at the 3 th omega 0.00005841.2562 [eV]
1 2 3 4 5 6 7 8 9
1.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
1 2 3 4 5 6 7 8 9
1.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
Upper and lower wings at the 4 th omega 0.00002366.0449 [eV]
1 2 3 4 5 6 7 8 9
1.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
1 2 3 4 5 6 7 8 9
1.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
Upper and lower wings at the 5 th omega 0.00001266.0076 [eV]
1 2 3 4 5 6 7 8 9
1.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
1 2 3 4 5 6 7 8 9
1.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
-0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
Upper and lower wings at the 6 th omega 0.0000 782.8056 [eV]
1 2 3 4 5 6 7 8 9
0.999 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
1 2 3 4 5 6 7 8 9
0.999 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
-0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
Upper and lower wings at the 7 th omega 0.0000 528.6835 [eV]
1 2 3 4 5 6 7 8 9
0.999 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
1 2 3 4 5 6 7 8 9
0.999 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
-0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
Upper and lower wings at the 8 th omega 0.0000 378.8060 [eV]
1 2 3 4 5 6 7 8 9
0.998 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
1 2 3 4 5 6 7 8 9
0.998 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
Upper and lower wings at the 9 th omega 0.0000 283.0883 [eV]
1 2 3 4 5 6 7 8 9
0.996 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
1 2 3 4 5 6 7 8 9
0.996 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
Upper and lower wings at the 10 th omega 0.0000 218.2742 [eV]
1 2 3 4 5 6 7 8 9
0.993 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
1 2 3 4 5 6 7 8 9
0.993 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
Upper and lower wings at the 11 th omega 0.0000 172.3721 [eV]
1 2 3 4 5 6 7 8 9
0.989 0.000 -0.000 -0.001 0.001 0.001 -0.001 -0.000 0.000
0.000 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000
1 2 3 4 5 6 7 8 9
0.989 0.000 -0.000 -0.001 0.001 0.001 -0.001 -0.000 0.000
0.000 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000
Upper and lower wings at the 12 th omega 0.0000 138.6898 [eV]
1 2 3 4 5 6 7 8 9
0.982 0.000 -0.000 -0.001 0.001 0.001 -0.001 -0.000 0.000
-0.000 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000
1 2 3 4 5 6 7 8 9
0.982 0.000 -0.000 -0.001 0.001 0.001 -0.001 -0.000 0.000
-0.000 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000
Upper and lower wings at the 13 th omega 0.0000 113.2540 [eV]
1 2 3 4 5 6 7 8 9
0.974 0.000 -0.000 -0.001 0.001 0.001 -0.001 -0.000 0.000
0.000 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000
1 2 3 4 5 6 7 8 9
0.974 0.000 -0.000 -0.001 0.001 0.001 -0.001 -0.000 0.000
0.000 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000
Upper and lower wings at the 14 th omega 0.0000 93.5851 [eV]
1 2 3 4 5 6 7 8 9
0.962 0.001 -0.001 -0.002 0.002 0.002 -0.002 -0.001 0.001
-0.000 0.001 0.001 -0.002 -0.002 0.002 0.002 -0.001 -0.001
1 2 3 4 5 6 7 8 9
0.962 0.001 -0.001 -0.002 0.002 0.002 -0.002 -0.001 0.001
-0.000 -0.001 -0.001 0.002 0.002 -0.002 -0.002 0.001 0.001
Upper and lower wings at the 15 th omega 0.0000 78.0705 [eV]
1 2 3 4 5 6 7 8 9
0.947 0.001 -0.001 -0.002 0.002 0.002 -0.002 -0.001 0.001
0.000 0.001 0.001 -0.002 -0.002 0.002 0.002 -0.001 -0.001
1 2 3 4 5 6 7 8 9
0.947 0.001 -0.001 -0.002 0.002 0.002 -0.002 -0.001 0.001
0.000 -0.001 -0.001 0.002 0.002 -0.002 -0.002 0.001 0.001
Upper and lower wings at the 16 th omega 0.0000 65.6253 [eV]
1 2 3 4 5 6 7 8 9
0.926 0.001 -0.001 -0.003 0.003 0.003 -0.003 -0.001 0.001
-0.000 0.001 0.001 -0.003 -0.003 0.003 0.003 -0.001 -0.001
1 2 3 4 5 6 7 8 9
0.926 0.001 -0.001 -0.003 0.003 0.003 -0.003 -0.001 0.001
-0.000 -0.001 -0.001 0.003 0.003 -0.003 -0.003 0.001 0.001
Upper and lower wings at the 17 th omega 0.0000 55.4972 [eV]
1 2 3 4 5 6 7 8 9
0.900 0.001 -0.001 -0.004 0.004 0.004 -0.004 -0.001 0.001
-0.000 0.001 0.001 -0.004 -0.004 0.004 0.004 -0.001 -0.001
1 2 3 4 5 6 7 8 9
0.900 0.001 -0.001 -0.004 0.004 0.004 -0.004 -0.001 0.001
-0.000 -0.001 -0.001 0.004 0.004 -0.004 -0.004 0.001 0.001
Upper and lower wings at the 18 th omega 0.0000 47.1521 [eV]
1 2 3 4 5 6 7 8 9
0.867 0.002 -0.002 -0.006 0.006 0.006 -0.006 -0.002 0.002
0.000 0.002 0.002 -0.006 -0.006 0.006 0.006 -0.002 -0.002
1 2 3 4 5 6 7 8 9
0.867 0.002 -0.002 -0.006 0.006 0.006 -0.006 -0.002 0.002
0.000 -0.002 -0.002 0.006 0.006 -0.006 -0.006 0.002 0.002
Upper and lower wings at the 19 th omega 0.0000 40.2017 [eV]
1 2 3 4 5 6 7 8 9
0.826 0.002 -0.002 -0.007 0.007 0.007 -0.007 -0.002 0.002
0.000 0.002 0.002 -0.007 -0.007 0.007 0.007 -0.002 -0.002
1 2 3 4 5 6 7 8 9
0.826 0.002 -0.002 -0.007 0.007 0.007 -0.007 -0.002 0.002
0.000 -0.002 -0.002 0.007 0.007 -0.007 -0.007 0.002 0.002
Upper and lower wings at the 20 th omega 0.0000 34.3587 [eV]
1 2 3 4 5 6 7 8 9
0.778 0.003 -0.003 -0.009 0.009 0.009 -0.009 -0.003 0.003
-0.000 0.003 0.003 -0.009 -0.009 0.009 0.009 -0.003 -0.003
1 2 3 4 5 6 7 8 9
0.778 0.003 -0.003 -0.009 0.009 0.009 -0.009 -0.003 0.003
-0.000 -0.003 -0.003 0.009 0.009 -0.009 -0.009 0.003 0.003
Upper and lower wings at the 21 th omega 0.0000 29.4066 [eV]
1 2 3 4 5 6 7 8 9
0.721 0.004 -0.004 -0.011 0.011 0.011 -0.011 -0.004 0.004
0.000 0.004 0.004 -0.011 -0.011 0.011 0.011 -0.004 -0.004
1 2 3 4 5 6 7 8 9
0.721 0.004 -0.004 -0.011 0.011 0.011 -0.011 -0.004 0.004
0.000 -0.004 -0.004 0.011 0.011 -0.011 -0.011 0.004 0.004
Upper and lower wings at the 22 th omega 0.0000 25.1800 [eV]
1 2 3 4 5 6 7 8 9
0.657 0.005 -0.005 -0.014 0.014 0.014 -0.014 -0.005 0.005
-0.000 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
0.657 0.005 -0.005 -0.014 0.014 0.014 -0.014 -0.005 0.005
-0.000 -0.005 -0.005 0.014 0.014 -0.014 -0.014 0.005 0.005
Upper and lower wings at the 23 th omega 0.0000 21.5509 [eV]
1 2 3 4 5 6 7 8 9
0.587 0.005 -0.005 -0.016 0.016 0.016 -0.016 -0.005 0.005
-0.000 0.005 0.005 -0.016 -0.016 0.016 0.016 -0.005 -0.005
1 2 3 4 5 6 7 8 9
0.587 0.005 -0.005 -0.016 0.016 0.016 -0.016 -0.005 0.005
-0.000 -0.005 -0.005 0.016 0.016 -0.016 -0.016 0.005 0.005
Upper and lower wings at the 24 th omega 0.0000 18.4186 [eV]
1 2 3 4 5 6 7 8 9
0.514 0.006 -0.006 -0.018 0.018 0.018 -0.018 -0.006 0.006
0.000 0.006 0.006 -0.018 -0.018 0.018 0.018 -0.006 -0.006
1 2 3 4 5 6 7 8 9
0.514 0.006 -0.006 -0.018 0.018 0.018 -0.018 -0.006 0.006
0.000 -0.006 -0.006 0.018 0.018 -0.018 -0.018 0.006 0.006
Upper and lower wings at the 25 th omega 0.0000 15.7036 [eV]
1 2 3 4 5 6 7 8 9
0.440 0.006 -0.006 -0.019 0.019 0.019 -0.019 -0.006 0.006
0.000 0.006 0.006 -0.019 -0.019 0.019 0.019 -0.006 -0.006
1 2 3 4 5 6 7 8 9
0.440 0.006 -0.006 -0.019 0.019 0.019 -0.019 -0.006 0.006
0.000 -0.006 -0.006 0.019 0.019 -0.019 -0.019 0.006 0.006
Upper and lower wings at the 26 th omega 0.0000 13.3423 [eV]
1 2 3 4 5 6 7 8 9
0.369 0.007 -0.007 -0.020 0.020 0.020 -0.020 -0.007 0.007
0.000 0.007 0.007 -0.020 -0.020 0.020 0.020 -0.007 -0.007
1 2 3 4 5 6 7 8 9
0.369 0.007 -0.007 -0.020 0.020 0.020 -0.020 -0.007 0.007
0.000 -0.007 -0.007 0.020 0.020 -0.020 -0.020 0.007 0.007
Upper and lower wings at the 27 th omega 0.0000 11.2831 [eV]
1 2 3 4 5 6 7 8 9
0.304 0.007 -0.007 -0.021 0.021 0.021 -0.021 -0.007 0.007
-0.000 0.007 0.007 -0.021 -0.021 0.021 0.021 -0.007 -0.007
1 2 3 4 5 6 7 8 9
0.304 0.007 -0.007 -0.021 0.021 0.021 -0.021 -0.007 0.007
-0.000 -0.007 -0.007 0.021 0.021 -0.021 -0.021 0.007 0.007
Upper and lower wings at the 28 th omega 0.0000 9.4845 [eV]
1 2 3 4 5 6 7 8 9
0.245 0.007 -0.007 -0.021 0.021 0.021 -0.021 -0.007 0.007
0.000 0.007 0.007 -0.021 -0.021 0.021 0.021 -0.007 -0.007
1 2 3 4 5 6 7 8 9
0.245 0.007 -0.007 -0.021 0.021 0.021 -0.021 -0.007 0.007
0.000 -0.007 -0.007 0.021 0.021 -0.021 -0.021 0.007 0.007
Upper and lower wings at the 29 th omega 0.0000 7.9122 [eV]
1 2 3 4 5 6 7 8 9
0.195 0.007 -0.007 -0.020 0.020 0.020 -0.020 -0.007 0.007
0.000 0.007 0.007 -0.020 -0.020 0.020 0.020 -0.007 -0.007
1 2 3 4 5 6 7 8 9
0.195 0.007 -0.007 -0.020 0.020 0.020 -0.020 -0.007 0.007
0.000 -0.007 -0.007 0.020 0.020 -0.020 -0.020 0.007 0.007
Upper and lower wings at the 30 th omega 0.0000 6.5380 [eV]
1 2 3 4 5 6 7 8 9
0.153 0.007 -0.006 -0.020 0.020 0.020 -0.020 -0.007 0.006
-0.000 0.006 0.007 -0.020 -0.020 0.020 0.020 -0.006 -0.007
1 2 3 4 5 6 7 8 9
0.153 0.007 -0.006 -0.020 0.020 0.020 -0.020 -0.007 0.006
-0.000 -0.006 -0.007 0.020 0.020 -0.020 -0.020 0.006 0.007
Upper and lower wings at the 31 th omega 0.0000 5.3390 [eV]
1 2 3 4 5 6 7 8 9
0.120 0.006 -0.006 -0.018 0.018 0.018 -0.018 -0.006 0.006
-0.000 0.006 0.006 -0.018 -0.018 0.018 0.018 -0.006 -0.006
1 2 3 4 5 6 7 8 9
0.120 0.006 -0.006 -0.018 0.018 0.018 -0.018 -0.006 0.006
-0.000 -0.006 -0.006 0.018 0.018 -0.018 -0.018 0.006 0.006
Upper and lower wings at the 32 th omega 0.0000 4.2957 [eV]
1 2 3 4 5 6 7 8 9
0.095 0.006 -0.006 -0.017 0.017 0.017 -0.017 -0.006 0.006
-0.000 0.006 0.006 -0.017 -0.017 0.017 0.017 -0.006 -0.006
1 2 3 4 5 6 7 8 9
0.095 0.006 -0.006 -0.017 0.017 0.017 -0.017 -0.006 0.006
-0.000 -0.006 -0.006 0.017 0.017 -0.017 -0.017 0.006 0.006
Upper and lower wings at the 33 th omega 0.0000 3.3923 [eV]
1 2 3 4 5 6 7 8 9
0.075 0.005 -0.005 -0.016 0.016 0.016 -0.016 -0.005 0.005
0.000 0.005 0.005 -0.016 -0.016 0.016 0.016 -0.005 -0.005
1 2 3 4 5 6 7 8 9
0.075 0.005 -0.005 -0.016 0.016 0.016 -0.016 -0.005 0.005
0.000 -0.005 -0.005 0.016 0.016 -0.016 -0.016 0.005 0.005
Upper and lower wings at the 34 th omega 0.0000 2.6156 [eV]
1 2 3 4 5 6 7 8 9
0.062 0.005 -0.005 -0.015 0.015 0.015 -0.015 -0.005 0.005
-0.000 0.005 0.005 -0.015 -0.015 0.015 0.015 -0.005 -0.005
1 2 3 4 5 6 7 8 9
0.062 0.005 -0.005 -0.015 0.015 0.015 -0.015 -0.005 0.005
-0.000 -0.005 -0.005 0.015 0.015 -0.015 -0.015 0.005 0.005
Upper and lower wings at the 35 th omega 0.0000 1.9547 [eV]
1 2 3 4 5 6 7 8 9
0.052 0.005 -0.005 -0.014 0.014 0.014 -0.014 -0.005 0.005
0.000 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
0.052 0.005 -0.005 -0.014 0.014 0.014 -0.014 -0.005 0.005
0.000 -0.005 -0.005 0.014 0.014 -0.014 -0.014 0.005 0.005
Upper and lower wings at the 36 th omega 0.0000 1.4006 [eV]
1 2 3 4 5 6 7 8 9
0.046 0.004 -0.004 -0.013 0.013 0.013 -0.013 -0.004 0.004
0.000 0.004 0.004 -0.013 -0.013 0.013 0.013 -0.004 -0.004
1 2 3 4 5 6 7 8 9
0.046 0.004 -0.004 -0.013 0.013 0.013 -0.013 -0.004 0.004
0.000 -0.004 -0.004 0.013 0.013 -0.013 -0.013 0.004 0.004
Upper and lower wings at the 37 th omega 0.0000 0.9459 [eV]
1 2 3 4 5 6 7 8 9
0.043 0.004 -0.004 -0.013 0.013 0.013 -0.013 -0.004 0.004
0.000 0.004 0.004 -0.013 -0.013 0.013 0.013 -0.004 -0.004
1 2 3 4 5 6 7 8 9
0.043 0.004 -0.004 -0.013 0.013 0.013 -0.013 -0.004 0.004
0.000 -0.004 -0.004 0.013 0.013 -0.013 -0.013 0.004 0.004
Upper and lower wings at the 38 th omega 0.0000 0.5849 [eV]
1 2 3 4 5 6 7 8 9
0.041 0.004 -0.004 -0.012 0.012 0.012 -0.012 -0.004 0.004
-0.000 0.004 0.004 -0.012 -0.012 0.012 0.012 -0.004 -0.004
1 2 3 4 5 6 7 8 9
0.041 0.004 -0.004 -0.012 0.012 0.012 -0.012 -0.004 0.004
-0.000 -0.004 -0.004 0.012 0.012 -0.012 -0.012 0.004 0.004
Upper and lower wings at the 39 th omega 0.0000 0.3130 [eV]
1 2 3 4 5 6 7 8 9
0.040 0.004 -0.004 -0.012 0.012 0.012 -0.012 -0.004 0.004
0.000 0.004 0.004 -0.012 -0.012 0.012 0.012 -0.004 -0.004
1 2 3 4 5 6 7 8 9
0.040 0.004 -0.004 -0.012 0.012 0.012 -0.012 -0.004 0.004
0.000 -0.004 -0.004 0.012 0.012 -0.012 -0.012 0.004 0.004
Upper and lower wings at the 40 th omega 0.0000 0.1268 [eV]
1 2 3 4 5 6 7 8 9
0.040 0.004 -0.004 -0.012 0.012 0.012 -0.012 -0.004 0.004
0.000 0.004 0.004 -0.012 -0.012 0.012 0.012 -0.004 -0.004
1 2 3 4 5 6 7 8 9
0.040 0.004 -0.004 -0.012 0.012 0.012 -0.012 -0.004 0.004
0.000 -0.004 -0.004 0.012 0.012 -0.012 -0.012 0.004 0.004
Upper and lower wings at the 41 th omega 0.0000 0.0240 [eV]
1 2 3 4 5 6 7 8 9
0.039 0.004 -0.004 -0.012 0.012 0.012 -0.012 -0.004 0.004
-0.000 0.004 0.004 -0.012 -0.012 0.012 0.012 -0.004 -0.004
1 2 3 4 5 6 7 8 9
0.039 0.004 -0.004 -0.012 0.012 0.012 -0.012 -0.004 0.004
-0.000 -0.004 -0.004 0.012 0.012 -0.012 -0.012 0.004 0.004
--------------------------------------------------------------------------------
q-point number 2 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 -13.058 -1.895 -0.874 -0.877 -1.896 -0.877 -1.896 -1.895 -0.874
0.000 -1.897 0.877 -0.874 1.894 -0.874 1.894 -1.897 0.878
2 -1.895 -6.681 -0.000 0.165 0.000 0.158 0.000 -0.033 0.000
1.897 0.000 -2.347 0.003 0.537 -0.002 0.536 -0.000 -0.184
chi0(G,G') at the 2 th omega 0.0000********* [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
2 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000
chi0(G,G') at the 3 th omega 0.00005841.2562 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
2 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000
chi0(G,G') at the 4 th omega 0.00002366.0449 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
2 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000
chi0(G,G') at the 5 th omega 0.00001266.0076 [eV]
1 2 3 4 5 6 7 8 9
1 -0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
2 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000
chi0(G,G') at the 6 th omega 0.0000 782.8056 [eV]
1 2 3 4 5 6 7 8 9
1 -0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
2 -0.000 -0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000
chi0(G,G') at the 7 th omega 0.0000 528.6835 [eV]
1 2 3 4 5 6 7 8 9
1 -0.003 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
2 -0.000 -0.002 -0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 -0.001 0.000 0.000 0.000 0.000 -0.000 0.000
chi0(G,G') at the 8 th omega 0.0000 378.8060 [eV]
1 2 3 4 5 6 7 8 9
1 -0.006 -0.001 -0.000 -0.000 -0.001 -0.000 -0.001 -0.001 -0.000
0.000 -0.001 0.000 -0.000 0.001 -0.000 0.001 -0.001 0.000
2 -0.001 -0.004 -0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.001 0.000 -0.002 0.000 0.000 0.000 0.000 -0.000 0.000
chi0(G,G') at the 9 th omega 0.0000 283.0883 [eV]
1 2 3 4 5 6 7 8 9
1 -0.011 -0.002 -0.001 -0.001 -0.002 -0.001 -0.002 -0.002 -0.001
0.000 -0.002 0.001 -0.001 0.002 -0.001 0.002 -0.002 0.001
2 -0.002 -0.007 -0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.002 0.000 -0.003 0.000 0.000 0.000 0.000 -0.000 0.000
chi0(G,G') at the 10 th omega 0.0000 218.2742 [eV]
1 2 3 4 5 6 7 8 9
1 -0.018 -0.003 -0.001 -0.001 -0.003 -0.001 -0.003 -0.003 -0.001
0.000 -0.003 0.001 -0.001 0.003 -0.001 0.003 -0.003 0.001
2 -0.003 -0.011 -0.000 0.000 0.000 0.000 0.000 0.001 0.000
0.003 0.000 -0.005 0.000 0.000 0.000 0.000 -0.000 0.000
chi0(G,G') at the 11 th omega 0.0000 172.3721 [eV]
1 2 3 4 5 6 7 8 9
1 -0.029 -0.004 -0.002 -0.002 -0.004 -0.002 -0.004 -0.004 -0.002
0.000 -0.004 0.002 -0.002 0.004 -0.002 0.004 -0.004 0.002
2 -0.004 -0.018 -0.000 0.000 0.000 0.000 0.000 0.001 0.000
0.004 0.000 -0.007 0.000 0.000 0.000 0.000 -0.000 0.000
chi0(G,G') at the 12 th omega 0.0000 138.6898 [eV]
1 2 3 4 5 6 7 8 9
1 -0.044 -0.007 -0.003 -0.003 -0.007 -0.003 -0.007 -0.007 -0.003
0.000 -0.007 0.003 -0.003 0.007 -0.003 0.007 -0.007 0.003
2 -0.007 -0.028 -0.000 0.001 0.000 0.001 0.000 0.002 0.000
0.007 0.000 -0.011 0.000 0.000 0.000 0.000 -0.000 0.000
chi0(G,G') at the 13 th omega 0.0000 113.2540 [eV]
1 2 3 4 5 6 7 8 9
1 -0.066 -0.010 -0.005 -0.005 -0.010 -0.005 -0.010 -0.010 -0.005
0.000 -0.010 0.005 -0.005 0.010 -0.005 0.010 -0.010 0.005
2 -0.010 -0.041 -0.000 0.001 0.000 0.001 0.000 0.002 0.000
0.010 0.000 -0.017 0.000 0.001 0.000 0.001 -0.000 0.000
chi0(G,G') at the 14 th omega 0.0000 93.5851 [eV]
1 2 3 4 5 6 7 8 9
1 -0.096 -0.015 -0.008 -0.008 -0.015 -0.008 -0.015 -0.015 -0.008
0.000 -0.015 0.008 -0.008 0.015 -0.008 0.015 -0.015 0.008
2 -0.015 -0.060 -0.000 0.001 0.000 0.001 0.000 0.003 0.000
0.015 0.000 -0.025 0.000 0.001 0.000 0.001 -0.000 0.000
chi0(G,G') at the 15 th omega 0.0000 78.0705 [eV]
1 2 3 4 5 6 7 8 9
1 -0.137 -0.021 -0.011 -0.011 -0.021 -0.011 -0.021 -0.021 -0.011
0.000 -0.021 0.011 -0.011 0.021 -0.011 0.021 -0.021 0.011
2 -0.021 -0.086 -0.000 0.002 0.000 0.002 0.000 0.005 0.000
0.021 0.000 -0.035 0.000 0.002 0.000 0.001 -0.000 0.000
No. of calculated frequencies > 15, stop printing
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 26.21 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.500000, 0.250000, 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 -11.963 -1.501 0.089 -1.859 -1.858 0.087 -1.500 -1.856 -1.858
0.000 -1.500 -0.087 -1.859 1.856 0.089 1.501 -1.858 1.859
2 -1.501 -6.851 0.001 -0.358 0.000 -0.107 0.000 -0.354 -0.000
1.500 0.000 -3.068 -0.000 0.182 -0.004 0.300 -0.000 0.187
chi0(G,G') at the 2 th omega 0.0000********* [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
2 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000
chi0(G,G') at the 3 th omega 0.00005841.2562 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
2 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000
chi0(G,G') at the 4 th omega 0.00002366.0449 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
2 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000
chi0(G,G') at the 5 th omega 0.00001266.0076 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
2 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000
chi0(G,G') at the 6 th omega 0.0000 782.8056 [eV]
1 2 3 4 5 6 7 8 9
1 -0.001 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
2 -0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
0.000 0.000 -0.001 0.000 0.000 -0.000 0.000 0.000 0.000
chi0(G,G') at the 7 th omega 0.0000 528.6835 [eV]
1 2 3 4 5 6 7 8 9
1 -0.002 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
2 -0.000 -0.002 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
0.000 0.000 -0.001 0.000 0.000 -0.000 0.000 0.000 0.000
chi0(G,G') at the 8 th omega 0.0000 378.8060 [eV]
1 2 3 4 5 6 7 8 9
1 -0.004 -0.001 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001
0.000 -0.001 -0.000 -0.001 0.001 0.000 0.001 -0.001 0.001
2 -0.001 -0.004 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
0.001 0.000 -0.002 0.000 0.000 -0.000 0.000 0.000 0.000
chi0(G,G') at the 9 th omega 0.0000 283.0883 [eV]
1 2 3 4 5 6 7 8 9
1 -0.007 -0.001 0.001 -0.001 -0.001 0.001 -0.001 -0.001 -0.001
0.000 -0.001 -0.001 -0.001 0.001 0.001 0.001 -0.001 0.001
2 -0.001 -0.008 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
0.001 0.000 -0.004 0.000 0.000 -0.000 0.000 0.000 0.000
chi0(G,G') at the 10 th omega 0.0000 218.2742 [eV]
1 2 3 4 5 6 7 8 9
1 -0.012 -0.002 0.001 -0.002 -0.002 0.001 -0.002 -0.002 -0.002
0.000 -0.002 -0.001 -0.002 0.002 0.001 0.002 -0.002 0.002
2 -0.002 -0.013 0.000 0.001 0.000 0.000 0.000 0.001 -0.000
0.002 0.000 -0.007 0.000 0.000 -0.000 0.000 0.000 0.000
chi0(G,G') at the 11 th omega 0.0000 172.3721 [eV]
1 2 3 4 5 6 7 8 9
1 -0.020 -0.004 0.001 -0.003 -0.003 0.001 -0.004 -0.003 -0.003
0.000 -0.004 -0.001 -0.003 0.003 0.001 0.004 -0.003 0.003
2 -0.004 -0.020 0.000 0.001 0.000 0.000 0.000 0.001 -0.000
0.004 0.000 -0.011 0.000 0.000 -0.000 0.000 0.000 0.000
chi0(G,G') at the 12 th omega 0.0000 138.6898 [eV]
1 2 3 4 5 6 7 8 9
1 -0.031 -0.006 0.002 -0.005 -0.005 0.002 -0.006 -0.005 -0.005
0.000 -0.006 -0.002 -0.005 0.005 0.002 0.006 -0.005 0.005
2 -0.006 -0.031 0.000 0.001 0.000 0.000 0.000 0.001 -0.000
0.006 0.000 -0.016 0.000 0.001 -0.000 0.001 0.000 0.001
chi0(G,G') at the 13 th omega 0.0000 113.2540 [eV]
1 2 3 4 5 6 7 8 9
1 -0.046 -0.009 0.003 -0.007 -0.007 0.003 -0.009 -0.007 -0.007
0.000 -0.009 -0.003 -0.007 0.007 0.003 0.009 -0.007 0.007
2 -0.009 -0.047 0.000 0.002 0.000 0.000 0.000 0.002 -0.000
0.009 0.000 -0.025 0.000 0.001 -0.000 0.001 0.000 0.001
chi0(G,G') at the 14 th omega 0.0000 93.5851 [eV]
1 2 3 4 5 6 7 8 9
1 -0.067 -0.013 0.005 -0.011 -0.011 0.005 -0.013 -0.011 -0.011
0.000 -0.013 -0.005 -0.011 0.011 0.005 0.013 -0.011 0.011
2 -0.013 -0.068 0.000 0.003 0.000 0.000 0.000 0.003 -0.000
0.013 0.000 -0.036 0.000 0.001 -0.000 0.001 0.000 0.001
chi0(G,G') at the 15 th omega 0.0000 78.0705 [eV]
1 2 3 4 5 6 7 8 9
1 -0.096 -0.019 0.007 -0.015 -0.015 0.007 -0.019 -0.015 -0.015
0.000 -0.019 -0.007 -0.015 0.015 0.007 0.019 -0.015 0.015
2 -0.019 -0.097 0.000 0.004 0.000 0.001 0.000 0.004 -0.000
0.019 0.000 -0.051 0.000 0.002 -0.000 0.002 0.000 0.002
No. of calculated frequencies > 15, stop printing
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 34.93 [%]
--------------------------------------------------------------------------------
q-point number 4 q = ( 0.000000, 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 -10.244 -1.672 -1.614 -1.672 -1.610 -1.672 -1.612 -0.962 2.497
0.000 -1.673 1.616 -1.669 1.609 -1.671 1.612 -0.964 -2.493
2 -1.672 -10.677 0.002 0.270 0.000 0.264 0.000 0.371 0.001
1.673 0.000 -2.582 0.002 0.277 0.000 0.276 -0.003 -0.850
chi0(G,G') at the 2 th omega 0.0000********* [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
2 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
chi0(G,G') at the 3 th omega 0.00005841.2562 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
2 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
chi0(G,G') at the 4 th omega 0.00002366.0449 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
2 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
chi0(G,G') at the 5 th omega 0.00001266.0076 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
2 -0.000 -0.001 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
chi0(G,G') at the 6 th omega 0.0000 782.8056 [eV]
1 2 3 4 5 6 7 8 9
1 -0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
2 -0.000 -0.001 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
chi0(G,G') at the 7 th omega 0.0000 528.6835 [eV]
1 2 3 4 5 6 7 8 9
1 -0.003 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
2 -0.000 -0.003 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
0.000 0.000 -0.001 0.000 0.000 0.000 0.000 -0.000 -0.000
chi0(G,G') at the 8 th omega 0.0000 378.8060 [eV]
1 2 3 4 5 6 7 8 9
1 -0.005 -0.001 -0.001 -0.001 -0.001 -0.001 -0.001 -0.001 0.001
0.000 -0.001 0.001 -0.001 0.001 -0.001 0.001 -0.001 -0.001
2 -0.001 -0.006 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
0.001 0.000 -0.002 0.000 0.000 0.000 0.000 -0.000 -0.000
chi0(G,G') at the 9 th omega 0.0000 283.0883 [eV]
1 2 3 4 5 6 7 8 9
1 -0.009 -0.001 -0.001 -0.001 -0.001 -0.001 -0.001 -0.002 0.002
0.000 -0.001 0.001 -0.001 0.001 -0.001 0.001 -0.002 -0.002
2 -0.001 -0.011 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
0.001 0.000 -0.003 0.000 0.000 0.000 0.000 -0.000 -0.000
chi0(G,G') at the 10 th omega 0.0000 218.2742 [eV]
1 2 3 4 5 6 7 8 9
1 -0.015 -0.002 -0.002 -0.002 -0.002 -0.002 -0.002 -0.003 0.003
0.000 -0.002 0.002 -0.002 0.002 -0.002 0.002 -0.003 -0.003
2 -0.002 -0.018 -0.000 -0.000 0.000 -0.000 0.000 0.001 0.000
0.002 0.000 -0.005 0.000 0.000 0.000 0.000 -0.000 -0.001
chi0(G,G') at the 11 th omega 0.0000 172.3721 [eV]
1 2 3 4 5 6 7 8 9
1 -0.024 -0.003 -0.004 -0.003 -0.004 -0.003 -0.004 -0.004 0.004
0.000 -0.003 0.004 -0.003 0.004 -0.003 0.004 -0.004 -0.004
2 -0.003 -0.030 -0.000 -0.001 0.000 -0.001 0.000 0.001 0.000
0.003 0.000 -0.009 0.000 0.000 0.000 0.000 -0.000 -0.001
chi0(G,G') at the 12 th omega 0.0000 138.6898 [eV]
1 2 3 4 5 6 7 8 9
1 -0.037 -0.005 -0.006 -0.005 -0.006 -0.005 -0.006 -0.006 0.007
0.000 -0.005 0.006 -0.005 0.006 -0.005 0.006 -0.006 -0.007
2 -0.005 -0.046 -0.000 -0.001 0.000 -0.001 0.000 0.002 0.000
0.005 0.000 -0.013 0.000 0.000 0.000 0.000 -0.000 -0.002
chi0(G,G') at the 13 th omega 0.0000 113.2540 [eV]
1 2 3 4 5 6 7 8 9
1 -0.056 -0.007 -0.009 -0.007 -0.009 -0.007 -0.009 -0.010 0.010
0.000 -0.007 0.009 -0.007 0.009 -0.007 0.009 -0.010 -0.010
2 -0.007 -0.068 -0.000 -0.002 0.000 -0.002 0.000 0.002 0.000
0.007 0.000 -0.020 0.000 0.000 0.000 0.000 -0.000 -0.002
chi0(G,G') at the 14 th omega 0.0000 93.5851 [eV]
1 2 3 4 5 6 7 8 9
1 -0.081 -0.011 -0.013 -0.011 -0.013 -0.011 -0.013 -0.014 0.015
0.000 -0.011 0.013 -0.011 0.013 -0.011 0.013 -0.014 -0.015
2 -0.011 -0.099 -0.000 -0.002 0.000 -0.003 0.000 0.004 0.000
0.011 0.000 -0.029 0.000 0.001 0.000 0.001 -0.000 -0.003
chi0(G,G') at the 15 th omega 0.0000 78.0705 [eV]
1 2 3 4 5 6 7 8 9
1 -0.116 -0.015 -0.019 -0.015 -0.019 -0.015 -0.019 -0.020 0.021
0.000 -0.015 0.019 -0.015 0.019 -0.015 0.019 -0.020 -0.021
2 -0.015 -0.142 -0.000 -0.004 0.000 -0.004 0.000 0.005 0.000
0.015 0.000 -0.041 0.000 0.001 0.000 0.001 -0.000 -0.005
No. of calculated frequencies > 15, stop printing
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 30.13 [%]
--------------------------------------------------------------------------------
q-point number 5 q = ( 0.500000,-0.250000, 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 -13.311 -1.613 -1.387 -1.847 -1.536 -1.540 -1.847 -1.385 -1.613
0.000 -1.613 1.385 -1.847 1.539 -1.536 1.847 -1.388 1.613
2 -1.613 -5.478 0.001 0.181 0.001 0.603 0.000 -0.116 -0.000
1.613 0.000 -2.450 -0.000 0.325 -0.000 0.390 0.001 0.157
chi0(G,G') at the 2 th omega 0.0000********* [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
2 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
chi0(G,G') at the 3 th omega 0.00005841.2562 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
2 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
chi0(G,G') at the 4 th omega 0.00002366.0449 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
2 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
chi0(G,G') at the 5 th omega 0.00001266.0076 [eV]
1 2 3 4 5 6 7 8 9
1 -0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
2 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
chi0(G,G') at the 6 th omega 0.0000 782.8056 [eV]
1 2 3 4 5 6 7 8 9
1 -0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
2 -0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
chi0(G,G') at the 7 th omega 0.0000 528.6835 [eV]
1 2 3 4 5 6 7 8 9
1 -0.003 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
2 -0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
0.000 0.000 -0.001 -0.000 0.000 -0.000 0.000 0.000 0.000
chi0(G,G') at the 8 th omega 0.0000 378.8060 [eV]
1 2 3 4 5 6 7 8 9
1 -0.006 -0.001 -0.000 -0.001 -0.001 -0.001 -0.001 -0.000 -0.001
0.000 -0.001 0.000 -0.001 0.001 -0.001 0.001 -0.000 0.001
2 -0.001 -0.003 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
0.001 0.000 -0.001 -0.000 0.000 -0.000 0.000 0.000 0.000
chi0(G,G') at the 9 th omega 0.0000 283.0883 [eV]
1 2 3 4 5 6 7 8 9
1 -0.011 -0.002 -0.000 -0.002 -0.001 -0.001 -0.002 -0.000 -0.002
0.000 -0.002 0.000 -0.002 0.001 -0.001 0.002 -0.000 0.002
2 -0.002 -0.005 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
0.002 0.000 -0.002 -0.000 0.000 -0.000 0.000 0.000 0.000
chi0(G,G') at the 10 th omega 0.0000 218.2742 [eV]
1 2 3 4 5 6 7 8 9
1 -0.018 -0.003 -0.001 -0.003 -0.002 -0.002 -0.003 -0.001 -0.003
0.000 -0.003 0.001 -0.003 0.002 -0.002 0.003 -0.001 0.003
2 -0.003 -0.009 0.000 0.001 0.000 0.001 0.000 0.000 -0.000
0.003 0.000 -0.004 -0.000 0.000 -0.000 0.000 0.000 0.000
chi0(G,G') at the 11 th omega 0.0000 172.3721 [eV]
1 2 3 4 5 6 7 8 9
1 -0.030 -0.005 -0.001 -0.005 -0.004 -0.004 -0.005 -0.001 -0.005
0.000 -0.005 0.001 -0.005 0.004 -0.004 0.005 -0.001 0.005
2 -0.005 -0.014 0.000 0.001 0.000 0.001 0.000 0.001 -0.000
0.005 0.000 -0.006 -0.000 0.000 -0.000 0.000 0.000 0.000
chi0(G,G') at the 12 th omega 0.0000 138.6898 [eV]
1 2 3 4 5 6 7 8 9
1 -0.046 -0.007 -0.002 -0.007 -0.006 -0.006 -0.007 -0.002 -0.007
0.000 -0.007 0.002 -0.007 0.006 -0.006 0.007 -0.002 0.007
2 -0.007 -0.021 0.000 0.002 0.000 0.002 0.000 0.001 -0.000
0.007 0.000 -0.010 -0.000 0.000 -0.000 0.000 0.000 0.001
chi0(G,G') at the 13 th omega 0.0000 113.2540 [eV]
1 2 3 4 5 6 7 8 9
1 -0.068 -0.010 -0.003 -0.010 -0.009 -0.009 -0.010 -0.003 -0.010
0.000 -0.010 0.003 -0.010 0.009 -0.009 0.010 -0.003 0.010
2 -0.010 -0.032 0.000 0.002 0.000 0.002 0.000 0.001 -0.000
0.010 0.000 -0.015 -0.000 0.001 -0.000 0.001 0.000 0.001
chi0(G,G') at the 14 th omega 0.0000 93.5851 [eV]
1 2 3 4 5 6 7 8 9
1 -0.099 -0.015 -0.004 -0.015 -0.013 -0.013 -0.015 -0.004 -0.015
0.000 -0.015 0.004 -0.015 0.013 -0.013 0.015 -0.004 0.015
2 -0.015 -0.046 0.000 0.003 0.000 0.003 0.000 0.002 -0.000
0.015 0.000 -0.022 -0.000 0.001 -0.000 0.001 0.000 0.001
chi0(G,G') at the 15 th omega 0.0000 78.0705 [eV]
1 2 3 4 5 6 7 8 9
1 -0.142 -0.022 -0.006 -0.022 -0.019 -0.019 -0.022 -0.006 -0.022
0.000 -0.022 0.006 -0.022 0.019 -0.019 0.022 -0.006 0.022
2 -0.022 -0.066 0.000 0.005 0.000 0.005 0.000 0.003 -0.000
0.022 0.000 -0.031 -0.000 0.001 -0.000 0.001 0.000 0.002
No. of calculated frequencies > 15, stop printing
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 25.13 [%]
--------------------------------------------------------------------------------
q-point number 6 q = ( 0.000000,-0.250000,-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 -9.672 -1.820 -0.159 -0.156 -1.818 -1.820 -0.159 -0.156 -1.818
0.000 -1.818 0.156 -0.159 1.820 -1.818 0.156 -0.159 1.820
2 -1.820 -8.100 -0.001 -0.517 0.000 -0.526 -0.000 -0.509 -0.000
1.818 0.000 -3.033 -0.002 0.275 -0.000 -0.329 0.001 0.280
chi0(G,G') at the 2 th omega 0.0000********* [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
2 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 3 th omega 0.00005841.2562 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
2 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 4 th omega 0.00002366.0449 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
2 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 5 th omega 0.00001266.0076 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
2 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 6 th omega 0.0000 782.8056 [eV]
1 2 3 4 5 6 7 8 9
1 -0.001 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
2 -0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
0.000 0.000 -0.001 -0.000 0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 7 th omega 0.0000 528.6835 [eV]
1 2 3 4 5 6 7 8 9
1 -0.001 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
2 -0.000 -0.003 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
0.000 0.000 -0.001 -0.000 0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 8 th omega 0.0000 378.8060 [eV]
1 2 3 4 5 6 7 8 9
1 -0.003 -0.001 0.000 0.000 -0.001 -0.001 0.000 0.000 -0.001
0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.000 0.000 0.001
2 -0.001 -0.005 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
0.001 0.000 -0.002 -0.000 0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 9 th omega 0.0000 283.0883 [eV]
1 2 3 4 5 6 7 8 9
1 -0.005 -0.001 0.000 0.000 -0.001 -0.001 0.000 0.000 -0.001
0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.000 0.000 0.001
2 -0.001 -0.009 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
0.001 0.000 -0.004 -0.000 0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 10 th omega 0.0000 218.2742 [eV]
1 2 3 4 5 6 7 8 9
1 -0.008 -0.002 0.000 0.000 -0.002 -0.002 0.000 0.000 -0.002
0.000 -0.002 -0.000 0.000 0.002 -0.002 -0.000 0.000 0.002
2 -0.002 -0.016 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
0.002 0.000 -0.007 -0.000 0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 11 th omega 0.0000 172.3721 [eV]
1 2 3 4 5 6 7 8 9
1 -0.012 -0.003 0.000 0.000 -0.003 -0.003 0.000 0.000 -0.003
0.000 -0.003 -0.000 0.000 0.003 -0.003 -0.000 0.000 0.003
2 -0.003 -0.025 0.000 0.000 0.000 0.001 0.000 0.000 -0.000
0.003 0.000 -0.012 -0.000 0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 12 th omega 0.0000 138.6898 [eV]
1 2 3 4 5 6 7 8 9
1 -0.019 -0.005 0.001 0.001 -0.005 -0.005 0.001 0.001 -0.005
0.000 -0.005 -0.001 0.001 0.005 -0.005 -0.001 0.001 0.005
2 -0.005 -0.038 0.000 0.000 0.000 0.001 0.000 0.000 -0.000
0.005 0.000 -0.018 -0.000 0.001 -0.000 -0.000 0.000 0.001
chi0(G,G') at the 13 th omega 0.0000 113.2540 [eV]
1 2 3 4 5 6 7 8 9
1 -0.029 -0.007 0.001 0.001 -0.007 -0.007 0.001 0.001 -0.007
0.000 -0.007 -0.001 0.001 0.007 -0.007 -0.001 0.001 0.007
2 -0.007 -0.057 0.000 0.000 0.000 0.001 0.000 0.000 -0.000
0.007 0.000 -0.028 -0.000 0.001 -0.000 -0.000 0.000 0.001
chi0(G,G') at the 14 th omega 0.0000 93.5851 [eV]
1 2 3 4 5 6 7 8 9
1 -0.042 -0.011 0.001 0.001 -0.011 -0.011 0.001 0.001 -0.011
0.000 -0.011 -0.001 0.001 0.011 -0.011 -0.001 0.001 0.011
2 -0.011 -0.084 0.000 0.000 0.000 0.002 0.000 0.000 -0.000
0.011 0.000 -0.040 -0.000 0.001 -0.000 -0.000 0.000 0.001
chi0(G,G') at the 15 th omega 0.0000 78.0705 [eV]
1 2 3 4 5 6 7 8 9
1 -0.060 -0.015 0.002 0.002 -0.015 -0.015 0.002 0.002 -0.015
0.000 -0.015 -0.002 0.002 0.015 -0.015 -0.002 0.002 0.015
2 -0.015 -0.119 0.000 0.000 0.000 0.003 0.000 0.000 -0.000
0.015 0.000 -0.057 -0.000 0.002 -0.000 -0.000 0.000 0.002
No. of calculated frequencies > 15, stop printing
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 51.69 [%]
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 6, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 303, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 21, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getscr/=0, take file _SCR from output of DATASET 2.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
SIGMA: Calculation of the GW corrections
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1300000 5.1300000 G(1)= -0.0974659 0.0974659 0.0974659
R(2)= 5.1300000 0.0000000 5.1300000 G(2)= 0.0974659 -0.0974659 0.0974659
R(3)= 5.1300000 5.1300000 0.0000000 G(3)= 0.0974659 0.0974659 -0.0974659
Unit cell volume ucvol= 2.7001139E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.18750
2) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.37500
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
4) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
5) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
6) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
2) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
3) 5.00000000E-01 2.50000000E-01 2.50000000E-01 0.37500
4) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.12500
5) 5.00000000E-01 -2.50000000E-01 2.50000000E-01 0.18750
6) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.18750
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 20x 20x 20
total number of points = 8000
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.029628
r_s = 2.0048
omega_plasma = 16.6039 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t36i_DS3_QPS
file not found, 1st iteration initialized with KS eigenelements
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.029628
r_s = 2.0048
omega_plasma = 16.6039 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 8.0000
QP Band energy [Ha] = -1.88133200070981E-01
QP Hartree energy [Ha] = 5.59853412775753E-01
--------------------------------------------------------------------------------
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 2.5420 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 0.7089 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.5000 0.5000 0.0000
SIGMA fundamental parameters:
ANALYTIC CONTINUATION
number of plane-waves for SigmaX 283
number of plane-waves for SigmaC and W 59
number of plane-waves for wavefunctions 283
number of bands 8
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 6
number of q-points in IBZ 6
number of symmetry operations 48
number of k-points in BZ 32
number of q-points in BZ 32
number of frequencies for dSigma/dE 9
frequency step for dSigma/dE [eV] 0.25
number of omega for Sigma on real axis 0
max omega for Sigma on real axis [eV] 0.00
zcut for avoiding poles [eV] 0.10
number of imaginary frequencies for Sigma 20
EPSILON^-1 parameters (SCR file):
dimension of the eps^-1 matrix on file 59
dimension of the eps^-1 matrix used 59
number of plane-waves for wavefunctions 283
number of bands 8
number of q-points in IBZ 6
number of frequencies 41
number of real frequencies 1
number of imag frequencies 40
Self-Consistent on Energies and Wavefunctions
Bands used for the GW 1RDM arrays 1 8
number of imaginary frequencies for Sigma_c 20
Computing the 1-RDM correction for Sx-Vxc and k-point: -0.25000 -0.25000 0.00000
from band 1 to band 8
Occs. after updating with Sx-Vxc corr. at k-point: -0.25000 -0.25000 0.00000
2.01658 2.01658 2.00484 2.00009 -0.00009 -0.00484 -0.01658 -0.01658
Total occ. from band 1 to 8 at current k-point: 8.00000
Computing the 1-RDM correction for Sx-Vxc and k-point: -0.25000 0.25000 0.00000
from band 1 to band 8
Occs. after updating with Sx-Vxc corr. at k-point: -0.25000 0.25000 0.00000
2.02149 2.00506 2.00000 2.00000 0.00000 -0.00000 -0.00506 -0.02149
Total occ. from band 1 to 8 at current k-point: 8.00000
Computing the 1-RDM correction for Sx-Vxc and k-point: 0.50000 0.50000 0.00000
from band 1 to band 8
Occs. after updating with Sx-Vxc corr. at k-point: 0.50000 0.50000 0.00000
2.00000 2.00000 2.00000 2.00000 -0.00000 -0.00000 -0.00000 -0.00000
Total occ. from band 1 to 8 at current k-point: 8.00000
Computing the 1-RDM correction for Sx-Vxc and k-point: -0.25000 0.50000 0.25000
from band 1 to band 8
Occs. after updating with Sx-Vxc corr. at k-point: -0.25000 0.50000 0.25000
2.02101 2.02101 2.00150 2.00150 -0.00150 -0.00150 -0.02101 -0.02101
Total occ. from band 1 to 8 at current k-point: 8.00000
Computing the 1-RDM correction for Sx-Vxc and k-point: 0.50000 0.00000 0.00000
from band 1 to band 8
Occs. after updating with Sx-Vxc corr. at k-point: 0.50000 0.00000 0.00000
2.00072 2.00024 2.00000 2.00000 0.00000 0.00000 -0.00024 -0.00072
Total occ. from band 1 to 8 at current k-point: 8.00000
Computing the 1-RDM correction for Sx-Vxc and k-point: 0.00000 0.00000 0.00000
from band 1 to band 8
Occs. after updating with Sx-Vxc corr. at k-point: 0.00000 0.00000 0.00000
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 -0.00000
Total occ. from band 1 to 8 at current k-point: 8.00000
Constructing Sigma_c(iw) for k = 1
Computing the 1-RDM correction for Sc(iw) and k-point: -0.25000 -0.25000 0.00000
from band 1 to band 8
Occs. after updating with S_c correct. at k-point: -0.25000 -0.25000 0.00000
1.97706 1.93467 1.92481 1.92478 0.07339 0.05345 0.05343 0.05224
Total occ. from band 1 to 8 at current k-point: 7.99383
Constructing Sigma_c(iw) for k = 2
Computing the 1-RDM correction for Sc(iw) and k-point: -0.25000 0.25000 0.00000
from band 1 to band 8
Occs. after updating with S_c correct. at k-point: -0.25000 0.25000 0.00000
1.97335 1.94829 1.92274 1.92121 0.07232 0.05619 0.05380 0.03631
Total occ. from band 1 to 8 at current k-point: 7.98421
Constructing Sigma_c(iw) for k = 3
Computing the 1-RDM correction for Sc(iw) and k-point: 0.50000 0.50000 0.00000
from band 1 to band 8
Occs. after updating with S_c correct. at k-point: 0.50000 0.50000 0.00000
1.96266 1.96265 1.92963 1.92962 0.02159 0.02157 -0.07677 -0.07680
Total occ. from band 1 to 8 at current k-point: 7.67415
Constructing Sigma_c(iw) for k = 4
Computing the 1-RDM correction for Sc(iw) and k-point: -0.25000 0.50000 0.25000
from band 1 to band 8
Occs. after updating with S_c correct. at k-point: -0.25000 0.50000 0.25000
1.96259 1.96250 1.92478 1.92457 0.05461 0.05437 0.04695 0.04687
Total occ. from band 1 to 8 at current k-point: 7.97723
Constructing Sigma_c(iw) for k = 5
Computing the 1-RDM correction for Sc(iw) and k-point: 0.50000 0.00000 0.00000
from band 1 to band 8
Occs. after updating with S_c correct. at k-point: 0.50000 0.00000 0.00000
1.97223 1.95425 1.92307 1.92296 0.08173 0.06803 0.06799 0.01270
Total occ. from band 1 to 8 at current k-point: 8.00295
Constructing Sigma_c(iw) for k = 6
Computing the 1-RDM correction for Sc(iw) and k-point: 0.00000 0.00000 0.00000
from band 1 to band 8
Occs. after updating with S_c correct. at k-point: 0.00000 0.00000 0.00000
2.10240 2.10228 2.10219 1.98083 0.08560 0.08557 0.08552 0.06441
Total occ. from band 1 to 8 at current k-point: 8.60878
Total averaged occ. from all k-points: 7.97750
Computing band corrections Delta eik (eV)
-----------------------------------------
Band corrections Delta eik = <KS_i|K[NO]-a*K[KS]+vH[NO]-vH[KS]-Vxc[KS]|KS_i> and eik^new = eik^GS + Delta eik
-----------------------------------------------------------------------------------------------------------------------------
k-point band eik^GS eik^new Delta eik K[NO] a*K[KS] Vxc[KS] vH[NO] vH[KS]
1 1 -6.483 -12.886 -6.404 -16.949 0.000 -10.559 3.521 3.535
1 2 0.897 -1.998 -2.894 -14.073 0.000 -11.198 5.075 5.095
1 3 2.500 0.224 -2.276 -12.986 0.000 -10.726 3.834 3.849
1 4 2.500 0.223 -2.277 -12.987 0.000 -10.726 3.834 3.849
1 5 5.533 9.486 3.952 -5.400 0.000 -9.354 0.757 0.758
1 6 7.550 12.121 4.571 -4.552 0.000 -9.123 0.221 0.220
1 7 10.181 15.364 5.182 -5.403 0.000 -10.598 3.608 3.621
1 8 10.181 15.364 5.183 -5.403 0.000 -10.598 3.608 3.621
-----------------------------------------------------------------------------------------------------------------------------
k-point band eik^GS eik^new Delta eik K[NO] a*K[KS] Vxc[KS] vH[NO] vH[KS]
2 1 -5.516 -11.495 -5.980 -16.659 0.000 -10.694 3.844 3.858
2 2 -1.075 -4.926 -3.852 -14.732 0.000 -10.897 4.338 4.355
2 3 0.633 -2.117 -2.750 -12.787 0.000 -10.046 2.278 2.287
2 4 3.067 0.908 -2.159 -13.109 0.000 -10.968 4.407 4.425
2 5 6.863 11.249 4.387 -5.170 0.000 -9.560 1.249 1.252
2 6 9.194 14.356 5.162 -4.937 0.000 -10.106 2.404 2.411
2 7 9.587 14.273 4.686 -5.512 0.000 -10.209 2.825 2.837
2 8 10.563 16.016 5.452 -4.409 0.000 -9.867 2.112 2.117
-----------------------------------------------------------------------------------------------------------------------------
k-point band eik^GS eik^new Delta eik K[NO] a*K[KS] Vxc[KS] vH[NO] vH[KS]
3 1 -3.414 -8.418 -5.004 -15.841 0.000 -10.853 4.230 4.246
3 2 -3.414 -8.418 -5.004 -15.841 0.000 -10.853 4.230 4.246
3 3 1.533 -1.249 -2.782 -13.360 0.000 -10.592 3.514 3.528
3 4 1.533 -1.251 -2.783 -13.362 0.000 -10.592 3.514 3.528
3 5 5.122 9.242 4.120 -4.835 0.000 -8.954 -0.151 -0.152
3 6 5.122 9.240 4.118 -4.838 0.000 -8.954 -0.151 -0.152
3 7 14.511 21.196 6.685 -3.860 0.000 -10.555 3.708 3.718
3 8 14.511 21.196 6.685 -3.860 0.000 -10.555 3.708 3.718
-----------------------------------------------------------------------------------------------------------------------------
k-point band eik^GS eik^new Delta eik K[NO] a*K[KS] Vxc[KS] vH[NO] vH[KS]
4 1 -3.240 -8.178 -4.938 -15.900 0.000 -10.979 4.527 4.544
4 2 -3.240 -8.177 -4.937 -15.899 0.000 -10.979 4.527 4.544
4 3 0.530 -2.310 -2.841 -12.802 0.000 -9.969 2.085 2.093
4 4 0.530 -2.311 -2.842 -12.803 0.000 -9.969 2.085 2.093
4 5 8.705 13.229 4.524 -5.017 0.000 -9.546 1.187 1.192
4 6 8.705 13.229 4.524 -5.016 0.000 -9.546 1.187 1.192
4 7 9.428 14.681 5.253 -4.774 0.000 -10.034 2.365 2.372
4 8 9.428 14.681 5.254 -4.774 0.000 -10.034 2.365 2.372
-----------------------------------------------------------------------------------------------------------------------------
k-point band eik^GS eik^new Delta eik K[NO] a*K[KS] Vxc[KS] vH[NO] vH[KS]
5 1 -5.219 -11.080 -5.861 -16.701 0.000 -10.855 4.225 4.241
5 2 -2.572 -7.072 -4.500 -14.681 0.000 -10.191 2.657 2.667
5 3 3.199 1.017 -2.182 -13.229 0.000 -11.065 4.640 4.658
5 4 3.199 1.018 -2.181 -13.228 0.000 -11.065 4.640 4.658
5 5 6.002 10.234 4.232 -5.836 0.000 -10.076 2.646 2.654
5 6 7.753 12.335 4.582 -5.062 0.000 -9.648 1.297 1.300
5 7 7.753 12.335 4.583 -5.062 0.000 -9.648 1.297 1.300
5 8 12.137 17.429 5.292 -2.412 0.000 -7.692 -2.893 -2.906
-----------------------------------------------------------------------------------------------------------------------------
k-point band eik^GS eik^new Delta eik K[NO] a*K[KS] Vxc[KS] vH[NO] vH[KS]
6 1 -7.565 -14.434 -6.869 -17.323 0.000 -10.466 3.299 3.312
6 2 4.413 2.337 -2.076 -13.387 0.000 -11.333 5.289 5.311
6 3 4.413 2.337 -2.076 -13.387 0.000 -11.333 5.289 5.311
6 4 4.413 2.337 -2.076 -13.388 0.000 -11.333 5.289 5.311
6 5 6.955 11.295 4.340 -5.682 0.000 -10.028 2.196 2.202
6 6 6.955 11.294 4.339 -5.683 0.000 -10.028 2.196 2.202
6 7 6.955 11.298 4.342 -5.680 0.000 -10.028 2.196 2.202
6 8 7.842 12.935 5.093 -5.783 0.000 -10.891 4.873 4.888
-----------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------------------------------------------
Ekinetic = : 3.15285 Ha , 85.793 eV
Evext_l = : -2.29675 Ha , -62.498 eV
Evext_nl = : 1.13493 Ha , 30.883 eV
Epsp_core = : 0.55422 Ha , 15.081 eV
Ehartree = : 0.55554 Ha , 15.117 eV
Ex[SD] = : -2.07867 Ha , -56.564 eV
Exc[MBB] = : -2.36948 Ha , -64.477 eV
Enn = : -8.40046 Ha , -228.588 eV
-------------------------------------------------------------------------------------------------
Etot[SD] = : -7.37836 Ha , -200.775 eV
Etot[MBB] = : -7.66916 Ha , -208.688 eV
Vee[SD] = : -1.52314 Ha , -41.447 eV
Vee[MBB] = : -1.81394 Ha , -49.360 eV
Density = : 7.97750
Vee[SD] (= Ehartree + Ex[SD]) energy obtained using GW 1-RDM:
Vee[MBB] (= Ehartree + Exc[MBB]) energy obtained using GW 1-RDM:
-------------------------------------------------------------------------------------------------
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0260000000E+01 1.0260000000E+01 1.0260000000E+01 Bohr
amu 2.80855000E+01
bdgw3 1 8 1 8 1 8 1 8
1 8 1 8
diemac 1.20000000E+01
ecut 8.00000000E+00 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 3.00000000E+00 Hartree
ecuteps3 0.00000000E+00 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2 0.00000000E+00 Hartree
ecutsigx3 8.00000000E+00 Hartree
ecutwfn1 0.00000000E+00 Hartree
ecutwfn2 8.00000000E+00 Hartree
ecutwfn3 8.00000000E+00 Hartree
etotal1 -8.4515796730E+00
etotal2 0.0000000000E+00
etotal3 0.0000000000E+00
fcart1 0.0000000000E+00 0.0000000000E+00 -4.2998342433E-25
9.1835496158E-41 -1.8367099232E-40 4.2998342433E-25
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getscr1 0
getscr2 0
getscr3 -1
getwfk1 0
getwfk2 -1
getwfk3 -2
gwcalctyp 21
gw1rdm 2
inclvkb1 2
inclvkb2 0
inclvkb3 2
istwfk 0 0 1 0 1 1
ixc 11
ixc_sigma 11
jdtset 1 2 3
kpt -2.50000000E-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
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kptgw3 -2.50000000E-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
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 2.05200000E+01
P mkmem 6
natom 2
nband 8
ndtset 3
nfreqim1 -1
nfreqim2 40
nfreqim3 -1
ngfft 20 20 20
nkpt 6
nkptgw1 0
nkptgw2 0
nkptgw3 6
nomegasi1 12
nomegasi2 12
nomegasi3 20
npweps1 0
npweps2 59
npweps3 0
npwsigx1 0
npwsigx2 0
npwsigx3 283
npwwfn1 0
npwwfn2 283
npwwfn3 283
nstep 20
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
optdriver1 0
optdriver2 3
optdriver3 4
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 227
strten1 -3.5916785667E-05 -3.5916785667E-05 -3.5916785667E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
symsigma 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
toldfe 1.00000000E-06 Hartree
typat 1 1
wtk 0.18750 0.37500 0.09375 0.18750 0.12500 0.03125
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3573395400E+00 1.3573395400E+00 1.3573395400E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5650000000E+00 2.5650000000E+00 2.5650000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Effect of self-consistency on quasiparticles in solids
- F. Bruneval, N. Vast, L. Reining, Phys. Rev. B 74, 045102 (2006).
- Comment: in case gwcalctyp >= 10.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bruneval2006
-
- [2] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [3] 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
-
- [4] 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
-
- [5] 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
-
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