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- From: Linhui Ye <yelinhui@hotmail.com>
- To: <forum@abinit.org>
- Subject: [abinit-forum] FW: COHSEX self-consistency always failed (seg fault)
- Date: Thu, 6 Aug 2009 11:09:24 -0400
- Importance: Normal
Hi All, I have been struggling with self-consistent COHSEX (gwcalctyp 27). I first tried the test file: tests/wannier90/Input/t03.in to do 2 GW iterations with the plasmon pole model (gwcalctyp=28), and I succeeded. However, when I changed gwcalctyp to 27 to do COHSEX self-consistency, it never finished two GW iterations. The code successfully finished the first GW loop. But it always died at the second GW iteration with segmentation fault. I also tried to do just one iteraction, and then restart. The failure was the same. Is anybody sure that gwcalctyp=27 is working fine for more than one iterations? I attached my input and the log file. Any suggestion is appreciated. Linhui Get your vacation photos on your phone! Click here. Get free photo software from Windows Live Click here. |
Give name for formatted input file:
t89.in
Give name for formatted output file:
out
Give root name for generic input files:
ig
Give root name for generic output files:
og
Give root name for generic temporary files:
tg
-P-0032 leave_test : synchronization done...
-P-0033 leave_test : synchronization done...
-P-0001 leave_test : synchronization done...
-P-0005 leave_test : synchronization done...
-P-0036 leave_test : synchronization done...
-P-0000 leave_test : synchronization done...
-P-0004 leave_test : synchronization done...
-P-0024 leave_test : synchronization done...
-P-0025 leave_test : synchronization done...
-P-0028 leave_test : synchronization done...
-P-0008 leave_test : synchronization done...
-P-0002 leave_test : synchronization done...
-P-0003 leave_test : synchronization done...
-P-0029 leave_test : synchronization done...
-P-0039 leave_test : synchronization done...
-P-0030 leave_test : synchronization done...
-P-0040 leave_test : synchronization done...
-P-0018 leave_test : synchronization done...
-P-0031 leave_test : synchronization done...
-P-0041 leave_test : synchronization done...
-P-0019 leave_test : synchronization done...
-P-0042 leave_test : synchronization done...
-P-0020 leave_test : synchronization done...
-P-0043 leave_test : synchronization done...
-P-0021 leave_test : synchronization done...
-P-0022 leave_test : synchronization done...
-P-0006 leave_test : synchronization done...
-P-0012 leave_test : synchronization done...
-P-0023 leave_test : synchronization done...
-P-0026 leave_test : synchronization done...
-P-0034 leave_test : synchronization done...
-P-0007 leave_test : synchronization done...
-P-0013 leave_test : synchronization done...
-P-0027 leave_test : synchronization done...
-P-0035 leave_test : synchronization done...
-P-0009 leave_test : synchronization done...
-P-0014 leave_test : synchronization done...
-P-0037 leave_test : synchronization done...
-P-0010 leave_test : synchronization done...
-P-0015 leave_test : synchronization done...
-P-0038 leave_test : synchronization done...
-P-0011 leave_test : synchronization done...
-P-0016 leave_test : synchronization done...
-P-0017 leave_test : synchronization done...
.Version 5.8.3 of ABINIT
.(MPI version, prepared for a x86_64_linux_intel10.1 computer)
.Copyright (C) 1998-2009 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 ~abinit/doc/users/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .
.Starting date : Thu 6 Aug 2009.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
=== Build Information ===
Version : 5.8.3
Build target : x86_64_linux_intel10.1
Build date : 20090724
=== Compiler Suite ===
C compiler : intel10.1
CFLAGS : -g -O2 -vec-report0
C++ compiler : intel10.1
CXXFLAGS : -g -O2 -vec-report0
Fortran compiler : intel10.1
FCFLAGS : -O2
FC_LDFLAGS : -i-static -static-libcxa
=== Optimizations ===
Debug level : symbols
Optimization level : standard
Architecture : amd_opteron
=== MPI ===
Parallel build : yes
Parallel I/O : no
MPI CPPFLAGS : -DMPI=1 -DMPI2=1 -DHAVE_SCALAPACK=1
=== Linear algebra ===
Library type : external
Use ScaLAPACK : yes
=== Plug-ins ===
BigDFT : no
ETSF I/O : yes
LibXC : no
FoX : no
NetCDF : yes
Wannier90 : yes
XMLF90 : no
=== Experimental features ===
Bindings : no
Error handlers : no
Exports : no
GW double-precision : no
Macroave build : yes
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- input file -> t89.in
- output file -> out
- root for input files -> ig
- root for output files -> og
instrng : 181 lines of input have been read
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is
/home/linhui/work/abinit/CrSi2/input/24-Cr_3s.fhi
read the values zionpsp= 14.0 , pspcod= 6 , lmax= 2
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 2 , psp file is
/home/linhui/work/abinit/CrSi2/input/14-Si.fhi
read the values zionpsp= 4.0 , pspcod= 6 , lmax= 2
iofn2 : deduce mpsang = 3, n1xccc = 0.
-P-0000 leave_test : synchronization done...
invars1m : enter jdtset= 1
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a tertiary 2-axis
symaxes : the symmetry operation no. 3 is a 6_2 or 6_4-axis
symaxes : the symmetry operation no. 4 is a secondary 2-axis
symaxes : the symmetry operation no. 5 is a 3_1 or 3_2-axis
symaxes : the symmetry operation no. 6 is a tertiary 2-axis
symaxes : the symmetry operation no. 7 is a 2-axis
symaxes : the symmetry operation no. 8 is a secondary 2-axis
symaxes : the symmetry operation no. 9 is a 3_1 or 3_2-axis
symaxes : the symmetry operation no. 10 is a tertiary 2-axis
symaxes : the symmetry operation no. 11 is a 6_2 or 6_4-axis
symaxes : the symmetry operation no. 12 is a secondary 2-axis
symspgr : spgroup= 180 P6_2 2 2 (=D6^4)
getkgrid : length of smallest supercell vector (bohr)= 3.342549E+01
Simple Lattice Grid
symkpt : found identity, with number 1
npfft, npband and npkpt 1 1 44
mpi_enreg%sizecart(1),np_fft 1 1
mpi_enreg%sizecart(2),np_band 1 1
mpi_enreg%sizecart(3),np_kpt 44 44
in initmpi_grid : me_fft, me_band, me_kpt are 0 0
0
distrb2: WARNING -
nproc_kpt= 44 >= nkpt= 21* nsppol= 1
The number of processors is larger than nkpt. This is a waste.
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 1 and mkmem = 21, ground state wf handled in
core.
Resetting mkmem to nkpt_me to save memory space.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 1 and mkqmem = 21, ground state wf handled in
core.
Resetting mkqmem to nkpt_me to save memory space.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 1 and mk1mem = 21, ground state wf handled in
core.
Resetting mk1mem to nkpt_me to save memory space.
invars1m : enter jdtset= 2
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a tertiary 2-axis
symaxes : the symmetry operation no. 3 is a 6_2 or 6_4-axis
symaxes : the symmetry operation no. 4 is a secondary 2-axis
symaxes : the symmetry operation no. 5 is a 3_1 or 3_2-axis
symaxes : the symmetry operation no. 6 is a tertiary 2-axis
symaxes : the symmetry operation no. 7 is a 2-axis
symaxes : the symmetry operation no. 8 is a secondary 2-axis
symaxes : the symmetry operation no. 9 is a 3_1 or 3_2-axis
symaxes : the symmetry operation no. 10 is a tertiary 2-axis
symaxes : the symmetry operation no. 11 is a 6_2 or 6_4-axis
symaxes : the symmetry operation no. 12 is a secondary 2-axis
symspgr : spgroup= 180 P6_2 2 2 (=D6^4)
getkgrid : length of smallest supercell vector (bohr)= 3.342549E+01
Simple Lattice Grid
symkpt : found identity, with number 1
npfft, npband and npkpt 1 1 44
mpi_enreg%sizecart(1),np_fft 1 1
mpi_enreg%sizecart(2),np_band 1 1
mpi_enreg%sizecart(3),np_kpt 44 44
in initmpi_grid : me_fft, me_band, me_kpt are 0 0
0
distrb2: WARNING -
nproc_kpt= 44 >= nkpt= 21* nsppol= 1
The number of processors is larger than nkpt. This is a waste.
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 1 and mkmem = 21, ground state wf handled in
core.
Resetting mkmem to nkpt_me to save memory space.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 1 and mkqmem = 21, ground state wf handled in
core.
Resetting mkqmem to nkpt_me to save memory space.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 1 and mk1mem = 21, ground state wf handled in
core.
Resetting mk1mem to nkpt_me to save memory space.
invars1m : enter jdtset= 3
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a tertiary 2-axis
symaxes : the symmetry operation no. 3 is a 6_2 or 6_4-axis
symaxes : the symmetry operation no. 4 is a secondary 2-axis
symaxes : the symmetry operation no. 5 is a 3_1 or 3_2-axis
symaxes : the symmetry operation no. 6 is a tertiary 2-axis
symaxes : the symmetry operation no. 7 is a 2-axis
symaxes : the symmetry operation no. 8 is a secondary 2-axis
symaxes : the symmetry operation no. 9 is a 3_1 or 3_2-axis
symaxes : the symmetry operation no. 10 is a tertiary 2-axis
symaxes : the symmetry operation no. 11 is a 6_2 or 6_4-axis
symaxes : the symmetry operation no. 12 is a secondary 2-axis
symspgr : spgroup= 180 P6_2 2 2 (=D6^4)
getkgrid : length of smallest supercell vector (bohr)= 3.342549E+01
Simple Lattice Grid
symkpt : found identity, with number 1
npfft, npband and npkpt 1 1 44
mpi_enreg%sizecart(1),np_fft 1 1
mpi_enreg%sizecart(2),np_band 1 1
mpi_enreg%sizecart(3),np_kpt 44 44
in initmpi_grid : me_fft, me_band, me_kpt are 0 0
0
distrb2: WARNING -
nproc_kpt= 44 >= nkpt= 21* nsppol= 1
The number of processors is larger than nkpt. This is a waste.
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 1 and mkmem = 21, ground state wf handled in
core.
Resetting mkmem to nkpt_me to save memory space.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 1 and mkqmem = 21, ground state wf handled in
core.
Resetting mkqmem to nkpt_me to save memory space.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 1 and mk1mem = 21, ground state wf handled in
core.
Resetting mk1mem to nkpt_me to save memory space.
invars1m : enter jdtset= 4
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a tertiary 2-axis
symaxes : the symmetry operation no. 3 is a 6_2 or 6_4-axis
symaxes : the symmetry operation no. 4 is a secondary 2-axis
symaxes : the symmetry operation no. 5 is a 3_1 or 3_2-axis
symaxes : the symmetry operation no. 6 is a tertiary 2-axis
symaxes : the symmetry operation no. 7 is a 2-axis
symaxes : the symmetry operation no. 8 is a secondary 2-axis
symaxes : the symmetry operation no. 9 is a 3_1 or 3_2-axis
symaxes : the symmetry operation no. 10 is a tertiary 2-axis
symaxes : the symmetry operation no. 11 is a 6_2 or 6_4-axis
symaxes : the symmetry operation no. 12 is a secondary 2-axis
symspgr : spgroup= 180 P6_2 2 2 (=D6^4)
getkgrid : length of smallest supercell vector (bohr)= 3.342549E+01
Simple Lattice Grid
symkpt : found identity, with number 1
npfft, npband and npkpt 1 1 44
mpi_enreg%sizecart(1),np_fft 1 1
mpi_enreg%sizecart(2),np_band 1 1
mpi_enreg%sizecart(3),np_kpt 44 44
in initmpi_grid : me_fft, me_band, me_kpt are 0 0
0
distrb2: WARNING -
nproc_kpt= 44 >= nkpt= 21* nsppol= 1
The number of processors is larger than nkpt. This is a waste.
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 1 and mkmem = 21, ground state wf handled in
core.
Resetting mkmem to nkpt_me to save memory space.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 1 and mkqmem = 21, ground state wf handled in
core.
Resetting mkqmem to nkpt_me to save memory space.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 1 and mk1mem = 21, ground state wf handled in
core.
Resetting mk1mem to nkpt_me to save memory space.
invars1m : enter jdtset= 5
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a tertiary 2-axis
symaxes : the symmetry operation no. 3 is a 6_2 or 6_4-axis
symaxes : the symmetry operation no. 4 is a secondary 2-axis
symaxes : the symmetry operation no. 5 is a 3_1 or 3_2-axis
symaxes : the symmetry operation no. 6 is a tertiary 2-axis
symaxes : the symmetry operation no. 7 is a 2-axis
symaxes : the symmetry operation no. 8 is a secondary 2-axis
symaxes : the symmetry operation no. 9 is a 3_1 or 3_2-axis
symaxes : the symmetry operation no. 10 is a tertiary 2-axis
symaxes : the symmetry operation no. 11 is a 6_2 or 6_4-axis
symaxes : the symmetry operation no. 12 is a secondary 2-axis
symspgr : spgroup= 180 P6_2 2 2 (=D6^4)
getkgrid : length of smallest supercell vector (bohr)= 3.342549E+01
Simple Lattice Grid
symkpt : found identity, with number 1
npfft, npband and npkpt 1 1 44
mpi_enreg%sizecart(1),np_fft 1 1
mpi_enreg%sizecart(2),np_band 1 1
mpi_enreg%sizecart(3),np_kpt 44 44
in initmpi_grid : me_fft, me_band, me_kpt are 0 0
0
distrb2: WARNING -
nproc_kpt= 44 >= nkpt= 21* nsppol= 1
The number of processors is larger than nkpt. This is a waste.
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 1 and mkmem = 21, ground state wf handled in
core.
Resetting mkmem to nkpt_me to save memory space.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 1 and mkqmem = 21, ground state wf handled in
core.
Resetting mkqmem to nkpt_me to save memory space.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 1 and mk1mem = 21, ground state wf handled in
core.
Resetting mk1mem to nkpt_me to save memory space.
invars1m : enter jdtset= 6
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a tertiary 2-axis
symaxes : the symmetry operation no. 3 is a 6_2 or 6_4-axis
symaxes : the symmetry operation no. 4 is a secondary 2-axis
symaxes : the symmetry operation no. 5 is a 3_1 or 3_2-axis
symaxes : the symmetry operation no. 6 is a tertiary 2-axis
symaxes : the symmetry operation no. 7 is a 2-axis
symaxes : the symmetry operation no. 8 is a secondary 2-axis
symaxes : the symmetry operation no. 9 is a 3_1 or 3_2-axis
symaxes : the symmetry operation no. 10 is a tertiary 2-axis
symaxes : the symmetry operation no. 11 is a 6_2 or 6_4-axis
symaxes : the symmetry operation no. 12 is a secondary 2-axis
symspgr : spgroup= 180 P6_2 2 2 (=D6^4)
getkgrid : length of smallest supercell vector (bohr)= 3.342549E+01
Simple Lattice Grid
symkpt : found identity, with number 1
npfft, npband and npkpt 1 1 44
mpi_enreg%sizecart(1),np_fft 1 1
mpi_enreg%sizecart(2),np_band 1 1
mpi_enreg%sizecart(3),np_kpt 44 44
in initmpi_grid : me_fft, me_band, me_kpt are 0 0
0
distrb2: WARNING -
nproc_kpt= 44 >= nkpt= 21* nsppol= 1
The number of processors is larger than nkpt. This is a waste.
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 1 and mkmem = 21, ground state wf handled in
core.
Resetting mkmem to nkpt_me to save memory space.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 1 and mkqmem = 21, ground state wf handled in
core.
Resetting mkqmem to nkpt_me to save memory space.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 1 and mk1mem = 21, ground state wf handled in
core.
Resetting mk1mem to nkpt_me to save memory space.
invars1m : enter jdtset= 7
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a tertiary 2-axis
symaxes : the symmetry operation no. 3 is a 6_2 or 6_4-axis
symaxes : the symmetry operation no. 4 is a secondary 2-axis
symaxes : the symmetry operation no. 5 is a 3_1 or 3_2-axis
symaxes : the symmetry operation no. 6 is a tertiary 2-axis
symaxes : the symmetry operation no. 7 is a 2-axis
symaxes : the symmetry operation no. 8 is a secondary 2-axis
symaxes : the symmetry operation no. 9 is a 3_1 or 3_2-axis
symaxes : the symmetry operation no. 10 is a tertiary 2-axis
symaxes : the symmetry operation no. 11 is a 6_2 or 6_4-axis
symaxes : the symmetry operation no. 12 is a secondary 2-axis
symspgr : spgroup= 180 P6_2 2 2 (=D6^4)
getkgrid : length of smallest supercell vector (bohr)= 3.342549E+01
Simple Lattice Grid
symkpt : found identity, with number 1
npfft, npband and npkpt 1 1 44
mpi_enreg%sizecart(1),np_fft 1 1
mpi_enreg%sizecart(2),np_band 1 1
mpi_enreg%sizecart(3),np_kpt 44 44
in initmpi_grid : me_fft, me_band, me_kpt are 0 0
0
distrb2: WARNING -
nproc_kpt= 44 >= nkpt= 21* nsppol= 1
The number of processors is larger than nkpt. This is a waste.
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 1 and mkmem = 21, ground state wf handled in
core.
Resetting mkmem to nkpt_me to save memory space.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 1 and mkqmem = 21, ground state wf handled in
core.
Resetting mkqmem to nkpt_me to save memory space.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 1 and mk1mem = 21, ground state wf handled in
core.
Resetting mk1mem to nkpt_me to save memory space.
DATASET 1 : space group P6_2 2 2 (#180); Bravais hP (primitive hexag.)
getkgrid : length of smallest supercell vector (bohr)= 3.342549E+01
Simple Lattice Grid
symkpt : found identity, with number 1
inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
For input ecut= 3.000000E+01 best grid ngfft= 45 45 60
max ecut= 3.083401E+01
getng: value of mgfft= 60 and nfft= 121500
getng: values of ngfft(4),ngfft(5),ngfft(6) 45 45 60
getmpw: optimal value of mpw= 5754
getdim_nloc : deduce lmnmax = 9, lnmax = 3,
lmnmaxso= 9, lnmaxso= 3.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 5 xclevel =
1
lmnmax = 3 lnmax = 3 mband = 44 mffmem =
1
P mgfft = 60 mkmem = 1 mpssoang= 3 mpw =
5754
mqgrid = 3001 natom = 9 nfft = 121500 nkpt =
21
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 4 n1xccc = 0 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 34.029 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 81.128 Mbytes ; DEN or POT disk file : 0.929 Mbytes.
================================================================================
Biggest array : f_fftgr(disk), with 9.2717 MBytes.
-P-0000 leave_test : synchronization done...
memana : allocated an array of 9.272 Mbytes, for testing purposes.
memana : allocated 34.029 Mbytes, for testing purposes.
The job will continue.
DATASET 2 : space group P6_2 2 2 (#180); Bravais hP (primitive hexag.)
getkgrid : length of smallest supercell vector (bohr)= 3.342549E+01
Simple Lattice Grid
symkpt : found identity, with number 1
inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
For input ecut= 3.000000E+01 best grid ngfft= 45 45 60
max ecut= 3.083401E+01
getng: value of mgfft= 60 and nfft= 121500
getng: values of ngfft(4),ngfft(5),ngfft(6) 45 45 60
getmpw: optimal value of mpw= 5754
getdim_nloc : deduce lmnmax = 9, lnmax = 3,
lmnmaxso= 9, lnmaxso= 3.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 xclevel =
1
lmnmax = 3 lnmax = 3 mband = 44 mffmem =
1
P mgfft = 60 mkmem = 1 mpssoang= 3 mpw =
5754
mqgrid = 3001 natom = 9 nfft = 121500 nkpt =
21
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 4 n1xccc = 0 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 24.759 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 81.128 Mbytes ; DEN or POT disk file : 0.929 Mbytes.
================================================================================
Biggest array : cg(disk), with 3.8652 MBytes.
-P-0000 leave_test : synchronization done...
memana : allocated an array of 3.865 Mbytes, for testing purposes.
memana : allocated 24.759 Mbytes, for testing purposes.
The job will continue.
DATASET 3 : space group P6_2 2 2 (#180); Bravais hP (primitive hexag.)
getkgrid : length of smallest supercell vector (bohr)= 3.342549E+01
Simple Lattice Grid
symkpt : found identity, with number 1
inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
setshells : ecut_trial = 15.00
setshells.F90:215:WARNING
The value ecutwfn= 0.150000E+02 given in the input file leads to
the same values for nshwfn and npwwfn as ecutwfn= 0.148364E+02
This value will be adopted for the calculation.
setshells : ecut_trial = 10.00
For input ecut= 1.483637E+01 best grid ngfft= 30 30 45
max ecut= 1.592427E+01
getng: value of mgfft= 45 and nfft= 40500
getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 45
getmpw: optimal value of mpw= 2011
getdim_nloc : deduce lmnmax = 9, lnmax = 3,
lmnmaxso= 9, lnmaxso= 3.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 xclevel =
1
lmnmax = 3 lnmax = 3 mband = 44 mffmem =
1
P mgfft = 45 mkmem = 1 mpssoang= 3 mpw =
2011
mqgrid = 3001 natom = 9 nfft = 40500 nkpt =
21
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 4 n1xccc = 0 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 14.092 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 28.355 Mbytes ; DEN or POT disk file : 0.311 Mbytes.
================================================================================
Biggest array : f_fftgr(disk), with 4.9458 MBytes.
-P-0000 leave_test : synchronization done...
memana : allocated an array of 4.946 Mbytes, for testing purposes.
memana : allocated 14.092 Mbytes, for testing purposes.
The job will continue.
DATASET 4 : space group P6_2 2 2 (#180); Bravais hP (primitive hexag.)
getkgrid : length of smallest supercell vector (bohr)= 3.342549E+01
Simple Lattice Grid
symkpt : found identity, with number 1
inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
setshells : ecut_trial = 15.00
setshells.F90:215:WARNING
The value ecutwfn= 0.150000E+02 given in the input file leads to
the same values for nshwfn and npwwfn as ecutwfn= 0.148364E+02
This value will be adopted for the calculation.
setshells : ecut_trial = 15.00
setshells.F90:215:WARNING
The value ecutmat= 0.150000E+02 given in the input file leads to
the same values for nshmat and npwmat as ecutmat= 0.148364E+02
This value will be adopted for the calculation.
For input ecut= 1.483637E+01 best grid ngfft= 30 30 45
max ecut= 1.592427E+01
getng: value of mgfft= 45 and nfft= 40500
getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 45
getmpw: optimal value of mpw= 2011
getdim_nloc : deduce lmnmax = 9, lnmax = 3,
lmnmaxso= 9, lnmaxso= 3.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 xclevel =
1
lmnmax = 3 lnmax = 3 mband = 44 mffmem =
1
P mgfft = 45 mkmem = 1 mpssoang= 3 mpw =
2011
mqgrid = 3001 natom = 9 nfft = 40500 nkpt =
21
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 4 n1xccc = 0 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 14.092 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 28.355 Mbytes ; DEN or POT disk file : 0.311 Mbytes.
================================================================================
Biggest array : f_fftgr(disk), with 4.9458 MBytes.
-P-0000 leave_test : synchronization done...
memana : allocated an array of 4.946 Mbytes, for testing purposes.
memana : allocated 14.092 Mbytes, for testing purposes.
The job will continue.
DATASET 5 : space group P6_2 2 2 (#180); Bravais hP (primitive hexag.)
getkgrid : length of smallest supercell vector (bohr)= 3.342549E+01
Simple Lattice Grid
symkpt : found identity, with number 1
inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
setshells : ecut_trial = 15.00
setshells.F90:215:WARNING
The value ecutwfn= 0.150000E+02 given in the input file leads to
the same values for nshwfn and npwwfn as ecutwfn= 0.148364E+02
This value will be adopted for the calculation.
setshells : ecut_trial = 10.00
For input ecut= 1.483637E+01 best grid ngfft= 30 30 45
max ecut= 1.592427E+01
getng: value of mgfft= 45 and nfft= 40500
getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 45
getmpw: optimal value of mpw= 2011
getdim_nloc : deduce lmnmax = 9, lnmax = 3,
lmnmaxso= 9, lnmaxso= 3.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 7 xclevel =
1
lmnmax = 3 lnmax = 3 mband = 44 mffmem =
1
P mgfft = 45 mkmem = 1 mpssoang= 3 mpw =
2011
mqgrid = 3001 natom = 9 nfft = 40500 nkpt =
21
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 4 n1xccc = 0 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 14.092 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 28.355 Mbytes ; DEN or POT disk file : 0.311 Mbytes.
================================================================================
Biggest array : f_fftgr(disk), with 4.9458 MBytes.
-P-0000 leave_test : synchronization done...
memana : allocated an array of 4.946 Mbytes, for testing purposes.
memana : allocated 14.092 Mbytes, for testing purposes.
The job will continue.
DATASET 6 : space group P6_2 2 2 (#180); Bravais hP (primitive hexag.)
getkgrid : length of smallest supercell vector (bohr)= 3.342549E+01
Simple Lattice Grid
symkpt : found identity, with number 1
inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
setshells : ecut_trial = 15.00
setshells.F90:215:WARNING
The value ecutwfn= 0.150000E+02 given in the input file leads to
the same values for nshwfn and npwwfn as ecutwfn= 0.148364E+02
This value will be adopted for the calculation.
setshells : ecut_trial = 15.00
setshells.F90:215:WARNING
The value ecutmat= 0.150000E+02 given in the input file leads to
the same values for nshmat and npwmat as ecutmat= 0.148364E+02
This value will be adopted for the calculation.
For input ecut= 1.483637E+01 best grid ngfft= 30 30 45
max ecut= 1.592427E+01
getng: value of mgfft= 45 and nfft= 40500
getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 45
getmpw: optimal value of mpw= 2011
getdim_nloc : deduce lmnmax = 9, lnmax = 3,
lmnmaxso= 9, lnmaxso= 3.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 0 ionmov = 0 iscf = 7 xclevel =
1
lmnmax = 3 lnmax = 3 mband = 44 mffmem =
1
P mgfft = 45 mkmem = 1 mpssoang= 3 mpw =
2011
mqgrid = 3001 natom = 9 nfft = 40500 nkpt =
21
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 4 n1xccc = 0 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 14.092 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 28.355 Mbytes ; DEN or POT disk file : 0.311 Mbytes.
================================================================================
Biggest array : f_fftgr(disk), with 4.9458 MBytes.
-P-0000 leave_test : synchronization done...
memana : allocated an array of 4.946 Mbytes, for testing purposes.
memana : allocated 14.092 Mbytes, for testing purposes.
The job will continue.
DATASET 7 : space group P6_2 2 2 (#180); Bravais hP (primitive hexag.)
getkgrid : length of smallest supercell vector (bohr)= 3.342549E+01
Simple Lattice Grid
symkpt : found identity, with number 1
inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
setshells : ecut_trial = 15.00
setshells.F90:215:WARNING
The value ecutwfn= 0.150000E+02 given in the input file leads to
the same values for nshwfn and npwwfn as ecutwfn= 0.148364E+02
This value will be adopted for the calculation.
setshells : ecut_trial = 10.00
For input ecut= 1.483637E+01 best grid ngfft= 30 30 45
max ecut= 1.592427E+01
getng: value of mgfft= 45 and nfft= 40500
getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 45
getmpw: optimal value of mpw= 2011
getdim_nloc : deduce lmnmax = 9, lnmax = 3,
lmnmaxso= 9, lnmaxso= 3.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 7.
intxc = 0 ionmov = 0 iscf = 7 xclevel =
1
lmnmax = 3 lnmax = 3 mband = 44 mffmem =
1
P mgfft = 45 mkmem = 1 mpssoang= 3 mpw =
2011
mqgrid = 3001 natom = 9 nfft = 40500 nkpt =
21
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 4 n1xccc = 0 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 14.092 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 28.355 Mbytes ; DEN or POT disk file : 0.311 Mbytes.
================================================================================
Biggest array : f_fftgr(disk), with 4.9458 MBytes.
-P-0000 leave_test : synchronization done...
memana : allocated an array of 4.946 Mbytes, for testing purposes.
memana : allocated 14.092 Mbytes, for testing purposes.
The job will continue.
npband= 0 1
npband= 1 1
npband= 2 1
npband= 3 1
npband= 4 1
npband= 5 1
npband= 6 1
npband= 7 1
-outvars: echo values of preprocessed input variables --------
npband= 0 1
npband= 1 1
npband= 2 1
npband= 3 1
npband= 4 1
npband= 5 1
npband= 6 1
npband= 7 1
acell 8.3563720000E+00 8.3563720000E+00 8.3563720000E+00 Bohr
amu 5.19961000E+01 2.80855000E+01
bdgw 1 44 1 44 1 44 1 44
1 44 1 44 1 44 1 44
1 44 1 44 1 44 1 44
1 44 1 44 1 44 1 44
1 44 1 44 1 44 1 44
1 44
ecut1 3.00000000E+01 Hartree
ecut2 3.00000000E+01 Hartree
ecut3 1.48363705E+01 Hartree
ecut4 1.48363705E+01 Hartree
ecut5 1.48363705E+01 Hartree
ecut6 1.48363705E+01 Hartree
ecut7 1.48363705E+01 Hartree
ecuteps1 1.00000000E+01 Hartree
ecuteps2 1.00000000E+01 Hartree
ecuteps3 9.97080785E+00 Hartree
ecuteps4 1.00000000E+01 Hartree
ecuteps5 9.97080785E+00 Hartree
ecuteps6 1.00000000E+01 Hartree
ecuteps7 9.97080785E+00 Hartree
ecutsigx1 1.50000000E+01 Hartree
ecutsigx2 1.50000000E+01 Hartree
ecutsigx3 1.50000000E+01 Hartree
ecutsigx4 1.48363705E+01 Hartree
ecutsigx5 1.50000000E+01 Hartree
ecutsigx6 1.48363705E+01 Hartree
ecutsigx7 1.50000000E+01 Hartree
ecutwfn1 1.50000000E+01 Hartree
ecutwfn2 1.50000000E+01 Hartree
ecutwfn3 1.48363705E+01 Hartree
ecutwfn4 1.48363705E+01 Hartree
ecutwfn5 1.48363705E+01 Hartree
ecutwfn6 1.48363705E+01 Hartree
ecutwfn7 1.48363705E+01 Hartree
enunit 2
getden1 0
getden2 1
getden3 0
getden4 0
getden5 0
getden6 0
getden7 0
getqps1 0
getqps2 0
getqps3 0
getqps4 0
getqps5 -1
getqps6 -2
getqps7 -1
getscr1 0
getscr2 0
getscr3 0
getscr4 -1
getscr5 0
getscr6 -1
getscr7 0
getkss1 0
getkss2 0
getkss3 2
getkss4 2
getkss5 2
getkss6 2
getkss7 2
getwfk1 0
getwfk2 1
getwfk3 0
getwfk4 0
getwfk5 0
getwfk6 0
getwfk7 0
gwcalctyp 27
gwcomp 1
gwencomp 1.1200000000E+00 Hartree
gwmem 0
gwpara1 1
gwpara2 1
gwpara3 2
gwpara4 2
gwpara5 2
gwpara6 2
gwpara7 2
iscf1 5
iscf2 -2
iscf3 7
iscf4 7
iscf5 7
iscf6 7
iscf7 7
istwfk 1 0 1 0 0 0 1 0 0 0
0 0 0 0 1 0 1 0 0 0
1
ixc 7
jdtset 1 2 3 4 5 6 7
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
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptgw 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
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptrlen 3.34254880E+01
kptrlatt 4 0 0 0 4 0 0 0 4
kssform1 1
kssform2 3
kssform3 1
kssform4 1
kssform5 1
kssform6 1
kssform7 1
P mkmem 1
natom 9
nband 44
nbdbuf1 0
nbdbuf2 10
nbdbuf3 0
nbdbuf4 0
nbdbuf5 0
nbdbuf6 0
nbdbuf7 0
ndtset 7
ngfft1 45 45 60
ngfft2 45 45 60
ngfft3 30 30 45
ngfft4 30 30 45
ngfft5 30 30 45
ngfft6 30 30 45
ngfft7 30 30 45
nkptgw 21
nkpt 21
npweps1 0
npweps2 0
npweps3 1091
npweps4 0
npweps5 1091
npweps6 0
npweps7 1091
npwkss1 0
npwkss2 3000
npwkss3 0
npwkss4 0
npwkss5 0
npwkss6 0
npwkss7 0
npwsigx1 0
npwsigx2 0
npwsigx3 0
npwsigx4 2019
npwsigx5 0
npwsigx6 2019
npwsigx7 0
npwwfn1 0
npwwfn2 0
npwwfn3 2019
npwwfn4 2019
npwwfn5 2019
npwwfn6 2019
npwwfn7 2019
nsheps1 0
nsheps2 0
nsheps3 281
nsheps4 0
nsheps5 281
nsheps6 0
nsheps7 281
nshsigx1 0
nshsigx2 0
nshsigx3 0
nshsigx4 515
nshsigx5 0
nshsigx6 515
nshsigx7 0
nshwfn1 0
nshwfn2 0
nshwfn3 515
nshwfn4 515
nshwfn5 515
nshwfn6 515
nshwfn7 515
nstep 100
nsym 4
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
optdriver1 0
optdriver2 0
optdriver3 3
optdriver4 4
optdriver5 3
optdriver6 4
optdriver7 3
rprim 8.6602540378E-01 -5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.4362280000E+00
spgroup 180
symmorphi 0
symrel 1 0 0 0 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 -1 0 0 1 1 0 0 0 -1
toldfe1 1.00000000E-10 Hartree
toldfe2 0.00000000E+00 Hartree
toldfe3 0.00000000E+00 Hartree
toldfe4 0.00000000E+00 Hartree
toldfe5 0.00000000E+00 Hartree
toldfe6 0.00000000E+00 Hartree
toldfe7 0.00000000E+00 Hartree
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-10
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
tolwfr6 0.00000000E+00
tolwfr7 0.00000000E+00
typat 1 1 1 2 2 2 2 2 2
wtk 0.01563 0.06250 0.03125 0.03125 0.06250 0.03125
0.01563 0.03125 0.12500 0.06250 0.06250 0.12500
0.06250 0.03125 0.01563 0.06250 0.03125 0.03125
0.06250 0.03125 0.01563
xangst -1.9147828644E+00 -1.1055004022E+00 -1.0585004211E+00
0.0000000000E+00 -2.2110008044E+00 1.0585004211E+00
-1.9147828644E+00 1.1055004022E+00 -3.1755012634E+00
1.2765219096E+00 2.3500188843E-16 1.0585004211E+00
-1.2765219096E+00 -2.3500188843E-16 1.0585004211E+00
-6.3826095481E-01 1.1055004022E+00 -1.0585004211E+00
6.3826095481E-01 -1.1055004022E+00 -1.0585004211E+00
6.3826095481E-01 1.1055004022E+00 -3.1755012634E+00
-6.3826095481E-01 -1.1055004022E+00 -3.1755012634E+00
xcart -3.6184152177E+00 -2.0890930000E+00 -2.0002759075E+00
0.0000000000E+00 -4.1781860000E+00 2.0002759075E+00
-3.6184152177E+00 2.0890930000E+00 -6.0008277224E+00
2.4122768118E+00 4.4408920985E-16 2.0002759075E+00
-2.4122768118E+00 -4.4408920985E-16 2.0002759075E+00
-1.2061384059E+00 2.0890930000E+00 -2.0002759075E+00
1.2061384059E+00 -2.0890930000E+00 -2.0002759075E+00
1.2061384059E+00 2.0890930000E+00 -6.0008277224E+00
-1.2061384059E+00 -2.0890930000E+00 -6.0008277224E+00
xred -5.0000000000E-01 -5.0000000000E-01 -1.6666666667E-01
0.0000000000E+00 -5.0000000000E-01 1.6666666667E-01
-5.0000000000E-01 0.0000000000E+00 -5.0000000000E-01
3.3333333333E-01 1.6666666667E-01 1.6666666667E-01
-3.3333333333E-01 -1.6666666667E-01 1.6666666667E-01
-1.6666666667E-01 1.6666666667E-01 -1.6666666667E-01
1.6666666667E-01 -1.6666666667E-01 -1.6666666667E-01
1.6666666667E-01 3.3333333333E-01 -5.0000000000E-01
-1.6666666667E-01 -3.3333333333E-01 -5.0000000000E-01
znucl 24.00000 14.00000
================================================================================
-P-0000 leave_test : synchronization done...
chkinp: machine precision is 2.2204460492503131E-16
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
chkinp: Checking input parameters for consistency, jdtset= 6.
chkinp: Checking input parameters for consistency, jdtset= 7.
-P-0000
-P-0000
================================================================================
-P-0000 == DATASET 1
==================================================================
-P-0000
dtsetcopy : copying area algalch the actual size ( 2) of the index (
1) differs from its standard size ( 0)
dtsetcopy : copying area kberry the actual size ( 20) of the index (
2) differs from its standard size ( 1)
dtsetcopy : copying area nband the actual size ( 21) of the index (
1) differs from its standard size ( 1)
dtsetcopy : copying area mixalch the actual size ( 2) of the index (
1) differs from its standard size ( 0)
dtsetcopy : copying area mixalch the actual size ( 2) of the index (
2) differs from its standard size ( 0)
dtsetcopy : copying area shiftk the actual size ( 8) of the index (
2) differs from its standard size ( 1)
getdim_nloc : deduce lmnmax = 9, lnmax = 3,
lmnmaxso= 9, lnmaxso= 3.
distrb2: WARNING -
nproc_kpt= 44 >= nkpt= 21* nsppol= 1
The number of processors is larger than nkpt. This is a waste.
Unit cell volume ucvol= 7.2578388E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 45 45 60
ecut(hartree)= 30.000 => boxcut(ratio)= 2.02761
-P-0000 leave_test : synchronization done...
kpgio: loop on k-points done in parallel
- pspatm: opening atomic psp file
/home/linhui/work/abinit/CrSi2/input/24-Cr_3s.fhi
Cr s/p hamann-type ,d TM type, s orbital is taken as reference
24.00000 14.00000 90610 znucl, zion, pspdat
6 7 2 1 517 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000
rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm: epsatm= 15.91424362
--- l ekb(1:nproj) -->
0 8.786227
2 -1.710636
pspatm: atomic psp has been read and splines computed
- pspatm: opening atomic psp file
/home/linhui/work/abinit/CrSi2/input/14-Si.fhi
Si s/p TM type, p orbital is taken as reference lloc=1
14.00000 4.00000 90610 znucl, zion, pspdat
6 7 2 1 495 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000
rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm: epsatm= 19.79464615
--- l ekb(1:nproj) -->
0 2.384022
2 -1.749129
pspatm: atomic psp has been read and splines computed
1.09897001E+04 ecore*ucvol(ha*bohr**3)
-P-0000 wfconv: 44 bands initialized randomly with npw= 5699, for ikpt=
1
-P-0000 leave_test : synchronization done...
newkpt: loop on k-points done in parallel
pareigocc : MPI_ALLREDUCE
setup2: Arith. and geom. avg. npw (full set) are 5695.578 5695.562
symatm: atom number 1 is reached starting at atom
1 2 1 2
symatm: atom number 2 is reached starting at atom
2 1 2 1
symatm: atom number 3 is reached starting at atom
3 3 3 3
symatm: atom number 4 is reached starting at atom
4 7 5 6
symatm: atom number 5 is reached starting at atom
5 6 4 7
symatm: atom number 6 is reached starting at atom
6 5 7 4
symatm: atom number 7 is reached starting at atom
7 4 6 5
symatm: atom number 8 is reached starting at atom
8 9 9 8
symatm: atom number 9 is reached starting at atom
9 8 8 9
initro : for itypat= 1, take decay length= 0.6000,
initro : indeed, coreel= 10.0000, nval= 14 and densty= 0.0000E+00.
initro : for itypat= 2, take decay length= 1.1000,
initro : indeed, coreel= 10.0000, nval= 4 and densty= 0.0000E+00.
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 45 45 60
ecut(hartree)= 30.000 => boxcut(ratio)= 2.02761
ewald : nr and ng are 3 and 23
ITER STEP NUMBER 1
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
Total charge density [el/Bohr^3]
, Maximum= 2.5029E+00 at reduced coord. 0.5556 0.0000 0.5333
, Minimum= 6.4819E-03 at reduced coord. 0.1556 0.3333 0.5000
ETOT 1 -261.60750290364 -2.616E+02 1.674E-01 3.690E+04 1.317E-01
1.317E-01
scprqt: <Vxc>= -4.0848122E-01 hartree
scfcge:
scfcge:istep-iline_cge-ilinmin lambda etot resid
scfcge: actual 1-0-0 0.0000E+00 -2.616075029036E+02 1.5358E+04
ITER STEP NUMBER 2
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 2
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
Total charge density [el/Bohr^3]
, Maximum= 1.2159E+00 at reduced coord. 0.5556 0.5778 0.8167
, Minimum= 1.2659E-02 at reduced coord. 0.3333 0.1556 0.1667
ETOT 2 -255.70203111794 5.905E+00 5.224E-02 9.834E+04 2.752E-01
1.435E-01
scprqt: <Vxc>= -4.7116824E-01 hartree
findmin : lambda_predict 4.0979E-01 etotal_predict -2.8018369218E+02
scfcge: actual 2-0-1 1.0000E+00 -2.557020311179E+02 3.3077E+04
scfcge: predict 4.0979E-01 not close enough => continue minim.
ITER STEP NUMBER 3
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 3
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
Total charge density [el/Bohr^3]
, Maximum= 1.7787E+00 at reduced coord. 0.5333 0.5778 0.8167
, Minimum= 1.0521E-02 at reduced coord. 0.3333 0.1556 0.1667
ETOT 3 -271.01295961927 -1.531E+01 2.414E-01 2.139E+04 1.288E-01
1.830E-02
scprqt: <Vxc>= -4.5991616E-01 hartree
findmin : lambda_predict 2.6136E-01 etotal_predict -2.7517923577E+02
scfcge: actual 3-0-2 4.0979E-01 -2.710129596193E+02 6.2685E+03
scfcge: predict 2.6136E-01 not close enough => continue minim.
ITER STEP NUMBER 4
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 4
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
Total charge density [el/Bohr^3]
, Maximum= 2.0388E+00 at reduced coord. 0.5111 0.5111 0.7833
, Minimum= 8.4849E-03 at reduced coord. 0.3333 0.1556 0.1667
ETOT 4 -275.44974550462 -4.437E+00 1.659E-01 2.215E+03 5.507E-02
4.036E-02
scprqt: <Vxc>= -4.4654830E-01 hartree
findmin : lambda_predict 2.5330E-01 etotal_predict -2.7546149305E+02
scfcge: actual 4-0-3 2.6136E-01 -2.754497455046E+02 8.0130E+02
scfcge: predict 2.5330E-01 suff. close => next line, ilinear= 0
scfcge:
scfcge: start 4-1-0 0.0000E+00 -2.754497455046E+02 8.0130E+02
ITER STEP NUMBER 5
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 5
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
Total charge density [el/Bohr^3]
, Maximum= 1.9995E+00 at reduced coord. 0.4667 0.9111 0.5000
, Minimum= 7.1867E-03 at reduced coord. 0.3333 0.1556 0.1667
ETOT 5 -274.17857384660 1.271E+00 1.095E-01 1.323E+04 1.359E-01
1.257E-01
scprqt: <Vxc>= -4.4763903E-01 hartree
nlinear, ilinear 0 0
compute new search direction
scfcge: actual 5-1-off 1.0000E+00 -2.741785738466E+02 2.0289E+03, end=2
ITER STEP NUMBER 6
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 6
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
Total charge density [el/Bohr^3]
, Maximum= 2.0355E+00 at reduced coord. 0.5111 0.0000 0.5500
, Minimum= 7.8445E-03 at reduced coord. 0.3333 0.1556 0.1667
ETOT 6 -275.68500189631 -1.506E+00 1.689E-02 1.882E+03 9.921E-02
3.354E-02
scprqt: <Vxc>= -4.4579807E-01 hartree
findmin : lambda_predict 1.8026E-01 etotal_predict -2.7574539118E+02
scfcge: actual 6-1-1 2.7735E-01 -2.756850018963E+02 5.0748E+02
scfcge: predict 1.8026E-01 not close enough => continue minim.
ITER STEP NUMBER 7
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 7
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
Total charge density [el/Bohr^3]
, Maximum= 2.0211E+00 at reduced coord. 0.5111 0.0000 0.5500
, Minimum= 7.9967E-03 at reduced coord. 0.3333 0.1556 0.1667
ETOT 7 -275.77002654310 -8.502E-02 4.342E-02 1.161E+03 1.652E-02
3.506E-02
scprqt: <Vxc>= -4.4597636E-01 hartree
findmin : lambda_predict 1.6629E-01 etotal_predict -2.7577133923E+02
scfcge: actual 7-1-2 1.8026E-01 -2.757700265431E+02 4.6455E+02
scfcge: predict 1.6629E-01 suff. close => next line, ilinear= 0
scfcge:
scfcge: start 7-2-0 0.0000E+00 -2.757700265431E+02 4.6455E+02
ITER STEP NUMBER 8
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 8
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
Total charge density [el/Bohr^3]
, Maximum= 1.9463E+00 at reduced coord. 0.5111 0.5111 0.8833
, Minimum= 7.7581E-03 at reduced coord. 0.3333 0.1778 0.1667
ETOT 8 -275.71332029930 5.671E-02 5.770E-03 2.372E+03 3.668E-02
2.542E-02
scprqt: <Vxc>= -4.4809401E-01 hartree
nlinear, ilinear 0 0
compute new search direction
scfcge: actual 8-2-off 4.2457E-01 -2.757133202993E+02 4.3952E+02, end=2
ITER STEP NUMBER 9
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 9
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
Total charge density [el/Bohr^3]
, Maximum= 1.8836E+00 at reduced coord. 0.4667 0.5556 0.8333
, Minimum= 7.2578E-03 at reduced coord. 0.1556 0.3333 0.5000
ETOT 9 -276.04056230070 -3.272E-01 6.297E-03 2.051E+02 1.682E-02
8.605E-03
scprqt: <Vxc>= -4.4791951E-01 hartree
findmin : lambda_predict 4.3899E-01 etotal_predict -2.7604719534E+02
scfcge: actual 9-2-1 5.0689E-01 -2.760405623007E+02 3.5954E+01
scfcge: predict 4.3899E-01 not close enough => continue minim.
ITER STEP NUMBER 10
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 10
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
Total charge density [el/Bohr^3]
, Maximum= 1.8961E+00 at reduced coord. 0.4667 0.5556 0.8333
, Minimum= 7.3564E-03 at reduced coord. 0.1556 0.3333 0.5000
ETOT 10 -276.04471694732 -4.155E-03 3.635E-03 1.699E+02 4.261E-03
6.742E-03
scprqt: <Vxc>= -4.4772504E-01 hartree
findmin : lambda_predict 4.4981E-01 etotal_predict -2.7604486731E+02
scfcge: actual 10-2-2 4.3899E-01 -2.760447169473E+02 3.7892E+01
scfcge: predict 4.4981E-01 suff. close => next line, ilinear= 0
scfcge:
scfcge: start 10-3-0 0.0000E+00 -2.760447169473E+02 3.7892E+01
ITER STEP NUMBER 11
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 11
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
Total charge density [el/Bohr^3]
, Maximum= 1.9278E+00 at reduced coord. 0.4667 0.9111 0.5000
, Minimum= 7.2077E-03 at reduced coord. 0.3333 0.1556 0.1667
ETOT 11 -275.96006889189 8.465E-02 2.878E-03 7.618E+02 2.736E-02
2.062E-02
scprqt: <Vxc>= -4.4714060E-01 hartree
nlinear, ilinear 0 0
compute new search direction
scfcge: actual 11-3-off 4.2932E-01 -2.759600688919E+02 1.1930E+02, end=2
ITER STEP NUMBER 12
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 12
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
Total charge density [el/Bohr^3]
, Maximum= 1.8739E+00 at reduced coord. 0.4667 0.9111 0.5000
, Minimum= 7.1926E-03 at reduced coord. 0.1556 0.3333 0.5000
ETOT 12 -276.06837984300 -1.083E-01 2.918E-03 1.265E+01 2.010E-02
7.891E-04
scprqt: <Vxc>= -4.4774928E-01 hartree
findmin : lambda_predict 1.6006E-01 etotal_predict -2.7606837999E+02
scfcge: actual 12-3-1 1.5965E-01 -2.760683798430E+02 4.3707E+00
scfcge: predict 1.6006E-01 suff. close => next line, ilinear= 1
scfcge:
scfcge: start 12-4-0 0.0000E+00 -2.760683798430E+02 4.3707E+00
ITER STEP NUMBER 13
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 13
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
Total charge density [el/Bohr^3]
, Maximum= 1.8806E+00 at reduced coord. 0.4667 0.5556 0.8333
, Minimum= 7.1312E-03 at reduced coord. 0.1556 0.3333 0.5000
ETOT 13 -276.07056471340 -2.185E-03 2.012E-03 2.348E+00 1.416E-03
7.282E-04
scprqt: <Vxc>= -4.4731592E-01 hartree
nlinear, ilinear 1 1
compute new search direction
energy CG update : after 2D interpolation,
computation in the next plane
scfcge: actual 13-4-off 3.3526E-01 -2.760705647134E+02 9.0482E-01, end=4
scfcge:
ITER STEP NUMBER 14
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 14
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
Total charge density [el/Bohr^3]
, Maximum= 1.8783E+00 at reduced coord. 0.4667 0.9111 0.5000
, Minimum= 7.1242E-03 at reduced coord. 0.1556 0.3333 0.5000
ETOT 14 -276.07094365089 -3.789E-04 2.345E-03 7.289E-01 9.228E-04
3.660E-04
scprqt: <Vxc>= -4.4743989E-01 hartree
nlinear, ilinear 1 0
compute new search direction
scfcge: actual 14-5-off 3.3526E-01 -2.760709436509E+02 3.7069E-01, end=2
ITER STEP NUMBER 15
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 15
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
Total charge density [el/Bohr^3]
, Maximum= 1.8800E+00 at reduced coord. 0.4667 0.9111 0.5000
, Minimum= 7.1061E-03 at reduced coord. 0.1556 0.3333 0.5000
ETOT 15 -276.07102043112 -7.678E-05 3.387E-03 6.286E-01 5.367E-04
9.027E-04
scprqt: <Vxc>= -4.4741125E-01 hartree
findmin : lambda_predict 5.7364E-01 etotal_predict -2.7607102313E+02
scfcge: actual 15-5-1 6.3023E-01 -2.760710204311E+02 1.4674E-01
scfcge: predict 5.7364E-01 suff. close => next line, ilinear= 0
scfcge:
scfcge: start 15-6-0 0.0000E+00 -2.760710204311E+02 1.4674E-01
ITER STEP NUMBER 16
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 16
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
Total charge density [el/Bohr^3]
, Maximum= 1.8800E+00 at reduced coord. 0.4667 0.5556 0.8333
, Minimum= 7.1059E-03 at reduced coord. 0.3333 0.1778 0.1667
ETOT 16 -276.07078680100 2.336E-04 1.679E-03 2.330E+00 1.529E-03
1.065E-03
scprqt: <Vxc>= -4.4744992E-01 hartree
nlinear, ilinear 1 0
compute new search direction
scfcge: actual 16-6-off 3.7245E-01 -2.760707868010E+02 3.8033E-01, end=2
ITER STEP NUMBER 17
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 17
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
Total charge density [el/Bohr^3]
, Maximum= 1.8792E+00 at reduced coord. 0.4667 0.5556 0.8333
, Minimum= 7.0995E-03 at reduced coord. 0.3333 0.1778 0.1667
ETOT 17 -276.07112004181 -3.332E-04 1.837E-03 2.137E-02 1.042E-03
1.079E-03
scprqt: <Vxc>= -4.4743845E-01 hartree
findmin : lambda_predict 1.6960E-01 etotal_predict -2.7607112010E+02
scfcge: actual 17-6-1 1.6557E-01 -2.760711200418E+02 1.0636E-02
scfcge: predict 1.6960E-01 suff. close => next line, ilinear= 0
scfcge:
scfcge: start 17-7-0 0.0000E+00 -2.760711200418E+02 1.0636E-02
ITER STEP NUMBER 18
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 18
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
Total charge density [el/Bohr^3]
, Maximum= 1.8793E+00 at reduced coord. 0.4667 0.5556 0.8333
, Minimum= 7.0990E-03 at reduced coord. 0.3333 0.1778 0.1667
ETOT 18 -276.07112313726 -3.095E-06 1.102E-03 1.053E-02 8.291E-05
9.965E-04
scprqt: <Vxc>= -4.4744290E-01 hartree
nlinear, ilinear 1 0
compute new search direction
scfcge: actual 18-7-off 3.3172E-01 -2.760711231373E+02 4.9630E-03, end=2
ITER STEP NUMBER 19
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 19
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
Total charge density [el/Bohr^3]
, Maximum= 1.8793E+00 at reduced coord. 0.4667 0.5556 0.8333
, Minimum= 7.0991E-03 at reduced coord. 0.3333 0.1778 0.1667
ETOT 19 -276.07112416941 -1.032E-06 1.980E-03 6.440E-03 9.145E-05
9.051E-04
scprqt: <Vxc>= -4.4744528E-01 hartree
findmin : lambda_predict 6.4919E-01 etotal_predict -2.7607112417E+02
scfcge: actual 19-7-1 6.5215E-01 -2.760711241694E+02 2.8511E-03
scfcge: predict 6.4919E-01 suff. close => next line, ilinear= 1
scfcge:
scfcge: start 19-8-0 0.0000E+00 -2.760711241694E+02 2.8511E-03
ITER STEP NUMBER 20
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 20
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
Total charge density [el/Bohr^3]
, Maximum= 1.8795E+00 at reduced coord. 0.4667 0.9111 0.5000
, Minimum= 7.0981E-03 at reduced coord. 0.1556 0.3333 0.5000
ETOT 20 -276.07112464668 -4.773E-07 7.033E-04 3.523E-03 4.167E-05
9.237E-04
scprqt: <Vxc>= -4.4744034E-01 hartree
nlinear, ilinear 1 1
compute new search direction
energy CG update : after 2D interpolation,
computation in the next plane
scfcge: actual 20-8-off 3.6097E-01 -2.760711246467E+02 1.3244E-03, end=4
scfcge:
ITER STEP NUMBER 21
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 21
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
Total charge density [el/Bohr^3]
, Maximum= 1.8795E+00 at reduced coord. 0.4667 0.5556 0.8333
, Minimum= 7.0979E-03 at reduced coord. 0.1556 0.3333 0.5000
ETOT 21 -276.07112468150 -3.482E-08 1.348E-03 3.323E-03 5.887E-05
9.055E-04
scprqt: <Vxc>= -4.4744185E-01 hartree
nlinear, ilinear 1 0
compute new search direction
scfcge: actual 21-9-off 3.6097E-01 -2.760711246815E+02 8.5636E-04, end=2
ITER STEP NUMBER 22
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 22
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
Total charge density [el/Bohr^3]
, Maximum= 1.8795E+00 at reduced coord. 0.4667 0.5556 0.8333
, Minimum= 7.0976E-03 at reduced coord. 0.1556 0.3333 0.5000
ETOT 22 -276.07112502485 -3.434E-07 3.438E-04 5.237E-04 3.321E-05
9.005E-04
scprqt: <Vxc>= -4.4744024E-01 hartree
findmin : lambda_predict 2.4397E-01 etotal_predict -2.7607112503E+02
scfcge: actual 22-9-1 2.5109E-01 -2.760711250249E+02 3.2265E-04
scfcge: predict 2.4397E-01 suff. close => next line, ilinear= 0
scfcge:
scfcge: start 22-10-0 0.0000E+00 -2.760711250249E+02 3.2265E-04
ITER STEP NUMBER 23
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 23
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
Total charge density [el/Bohr^3]
, Maximum= 1.8794E+00 at reduced coord. 0.4667 0.9111 0.5000
, Minimum= 7.0977E-03 at reduced coord. 0.1556 0.3333 0.5000
ETOT 23 -276.07112509365 -6.880E-08 8.604E-04 5.182E-04 1.287E-05
9.091E-04
scprqt: <Vxc>= -4.4744268E-01 hartree
nlinear, ilinear 1 0
compute new search direction
scfcge: actual 23-10-off 3.4810E-01 -2.760711250937E+02 1.9200E-04, end=2
ITER STEP NUMBER 24
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 24
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
Total charge density [el/Bohr^3]
, Maximum= 1.8794E+00 at reduced coord. 0.4667 0.9111 0.5000
, Minimum= 7.0972E-03 at reduced coord. 0.1556 0.3333 0.5000
ETOT 24 -276.07112517461 -8.095E-08 2.182E-04 2.821E-05 7.951E-06
9.137E-04
scprqt: <Vxc>= -4.4744253E-01 hartree
findmin : lambda_predict 4.9111E-01 etotal_predict -2.7607112517E+02
scfcge: actual 24-10-1 4.9412E-01 -2.760711251746E+02 1.2736E-05
scfcge: predict 4.9111E-01 suff. close => next line, ilinear= 1
scfcge:
scfcge: start 24-11-0 0.0000E+00 -2.760711251746E+02 1.2736E-05
ITER STEP NUMBER 25
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 25
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
Total charge density [el/Bohr^3]
, Maximum= 1.8794E+00 at reduced coord. 0.4667 0.5556 0.8333
, Minimum= 7.0972E-03 at reduced coord. 0.1556 0.3333 0.5000
ETOT 25 -276.07112518176 -7.150E-09 4.410E-04 1.200E-05 4.327E-06
9.179E-04
scprqt: <Vxc>= -4.4744203E-01 hartree
nlinear, ilinear 1 1
compute new search direction
energy CG update : after 2D interpolation,
computation in the next plane
scfcge: actual 25-11-off 3.5936E-01 -2.760711251818E+02 3.7858E-06, end=4
scfcge:
ITER STEP NUMBER 26
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 26
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
Total charge density [el/Bohr^3]
, Maximum= 1.8794E+00 at reduced coord. 0.4667 0.9111 0.5000
, Minimum= 7.0972E-03 at reduced coord. 0.1556 0.3333 0.5000
ETOT 26 -276.07112518267 -9.177E-10 2.591E-04 1.043E-05 3.060E-06
9.205E-04
scprqt: <Vxc>= -4.4744220E-01 hartree
nlinear, ilinear 1 0
compute new search direction
scfcge: actual 26-12-off 3.5936E-01 -2.760711251827E+02 3.0530E-06, end=2
ITER STEP NUMBER 27
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 27
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
Total charge density [el/Bohr^3]
, Maximum= 1.8794E+00 at reduced coord. 0.4667 0.9111 0.5000
, Minimum= 7.0972E-03 at reduced coord. 0.1556 0.3333 0.5000
ETOT 27 -276.07112518350 -8.285E-10 2.162E-04 5.709E-06 1.446E-06
9.209E-04
scprqt: <Vxc>= -4.4744208E-01 hartree
findmin : lambda_predict 2.1485E-01 etotal_predict -2.7607112518E+02
scfcge: actual 27-12-1 2.1750E-01 -2.760711251835E+02 2.7732E-06
scfcge: predict 2.1485E-01 suff. close => next line, ilinear= 1
scfcge:
scfcge: start 27-13-0 0.0000E+00 -2.760711251835E+02 2.7732E-06
ITER STEP NUMBER 28
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 28
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
Total charge density [el/Bohr^3]
, Maximum= 1.8794E+00 at reduced coord. 0.4667 0.5556 0.8333
, Minimum= 7.0972E-03 at reduced coord. 0.1556 0.3333 0.5000
ETOT 28 -276.07112518362 -1.201E-10 2.837E-04 6.214E-06 2.125E-06
9.207E-04
scprqt: <Vxc>= -4.4744218E-01 hartree
nlinear, ilinear 1 1
compute new search direction
energy CG update : after 2D interpolation,
computation in the next plane
scfcge: actual 28-13-off 3.4575E-01 -2.760711251836E+02 1.7165E-06, end=4
scfcge:
ITER STEP NUMBER 29
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 29
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
Total charge density [el/Bohr^3]
, Maximum= 1.8794E+00 at reduced coord. 0.4667 0.9111 0.5000
, Minimum= 7.0972E-03 at reduced coord. 0.3333 0.1556 0.1667
ETOT 29 -276.07112518436 -7.367E-10 2.259E-04 6.899E-07 1.284E-06
9.216E-04
scprqt: <Vxc>= -4.4744213E-01 hartree
nlinear, ilinear 1 0
compute new search direction
scfcge: actual 29-14-off 3.4575E-01 -2.760711251844E+02 3.7071E-07, end=2
ITER STEP NUMBER 30
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 30
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
Total charge density [el/Bohr^3]
, Maximum= 1.8794E+00 at reduced coord. 0.4667 0.9111 0.5000
, Minimum= 7.0973E-03 at reduced coord. 0.3333 0.1778 0.1667
ETOT 30 -276.07112518442 -6.185E-11 2.848E-04 2.320E-07 2.097E-07
9.217E-04
scprqt: <Vxc>= -4.4744211E-01 hartree
findmin : lambda_predict 6.4391E-01 etotal_predict -2.7607112518E+02
scfcge: actual 30-14-1 6.4417E-01 -2.760711251844E+02 8.6088E-08
scfcge: predict 6.4391E-01 suff. close => next line, ilinear= 1
scfcge:
scfcge: start 30-15-0 0.0000E+00 -2.760711251844E+02 8.6088E-08
ITER STEP NUMBER 31
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 31
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
Total charge density [el/Bohr^3]
, Maximum= 1.8794E+00 at reduced coord. 0.4667 0.5556 0.8333
, Minimum= 7.0973E-03 at reduced coord. 0.3333 0.1778 0.1667
ETOT 31 -276.07112518446 -4.104E-11 2.165E-04 4.306E-08 3.166E-07
9.213E-04
scprqt: <Vxc>= -4.4744215E-01 hartree
At SCF step 31, etot is converged :
for the second time, diff in etot= 4.104E-11 < toldfe= 1.000E-10
afterscfloop: WARNING -
ELF is not yet implemented for non collinear spin cases.
forstrnps : usepaw= 0
forstrnps: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...
strhar : before mpi_comm, harstr= 0.232138164189229
0.232138164771859 0.208389756487686 2.493664996716660E-018
-2.168404344971009E-019 5.050146763448116E-010
strhar : after mpi_comm, harstr= 0.232138164189229
0.232138164771859 0.208389756487686 2.493664996716660E-018
-2.168404344971009E-019 5.050146763448116E-010
strhar : ehart,ucvol= 77.7010665509644 725.783877418885
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17735661E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.17735808E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.14563250E-03 sigma(2 1)= 1.27410424E-09
ioarr: writing density data
ioarr: file name is og_DS1_DEN
ioarr: data written to disk file og_DS1_DEN
-P-0000 leave_test : synchronization done...
================================================================================
----iterations are completed or convergence reached----
outwf : write wavefunction to file og_DS1_WFK
-P-0000 leave_test : synchronization done...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17735661E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.17735808E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.14563250E-03 sigma(2 1)= 1.27410424E-09
-Cartesian components of stress tensor (GPa) [Pressure= -3.4328E+01
GPa]
- sigma(1 1)= 3.46390216E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.46390649E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.37056662E+01 sigma(2 1)= 3.74854347E-05
gstate : exiting
-P-0000
-P-0000
================================================================================
-P-0000 == DATASET 2
==================================================================
-P-0000
dtsetcopy : copying area algalch the actual size ( 2) of the index (
1) differs from its standard size ( 0)
dtsetcopy : copying area kberry the actual size ( 20) of the index (
2) differs from its standard size ( 1)
dtsetcopy : copying area nband the actual size ( 21) of the index (
1) differs from its standard size ( 1)
dtsetcopy : copying area mixalch the actual size ( 2) of the index (
1) differs from its standard size ( 0)
dtsetcopy : copying area mixalch the actual size ( 2) of the index (
2) differs from its standard size ( 0)
dtsetcopy : copying area shiftk the actual size ( 8) of the index (
2) differs from its standard size ( 1)
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
getdim_nloc : deduce lmnmax = 9, lnmax = 3,
lmnmaxso= 9, lnmaxso= 3.
distrb2: WARNING -
nproc_kpt= 44 >= nkpt= 21* nsppol= 1
The number of processors is larger than nkpt. This is a waste.
Unit cell volume ucvol= 7.2578388E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 45 45 60
ecut(hartree)= 30.000 => boxcut(ratio)= 2.02761
-P-0000 leave_test : synchronization done...
kpgio: loop on k-points done in parallel
-P-0000
-P-0000
================================================================================
-P-0000
-P-0000 - hdr_check: checking restart file header for consistency -
-P-0000
-P-0000
-P-0000 current calculation restart file
-P-0000 ------------------- ------------
-P-0000
-P-0000 calculation expects a wf_planewave | input file contains a
wf_planewave
-P-0000 . ABINIT code version 5.8.3 | ABINIT code version 5.8.3
-P-0000 . date 20090806 bantot 924 natom 9 | date 20090806 bantot 924
natom 9
-P-0000 nkpt 21 nsym 4 ngfft 45, 45, 60 | nkpt 21 nsym 4 ngfft
45, 45, 60
-P-0000 ntypat 2 ecut_eff 30.0000000 | ntypat 2 ecut_eff
30.0000000
-P-0000 usepaw 0 | usepaw 0
-P-0000 usewvl 0 | usewvl 0
-P-0000 rprimd: | rprimd:
-P-0000 7.2368304 -4.1781860 0.0000000 | 7.2368304 -4.1781860
0.0000000
-P-0000 0.0000000 8.3563720 0.0000000 | 0.0000000 8.3563720
0.0000000
-P-0000 0.0000000 0.0000000 12.0016554 | 0.0000000 0.0000000
12.0016554
-P-0000 nband: | nband:
-P-0000 44 44 44 44 44 44 44 44 44 | 44 44 44 44 44 44
44 44 44
-P-0000 44 44 44 44 44 44 44 44 44 | 44 44 44 44 44 44
44 44 44
-P-0000 44 44 44 | 44 44 44
-P-0000 symafm: | symafm:
-P-0000 1 1 1 1 | 1 1 1 1
-P-0000 symrel: | symrel:
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 1 0 0 -1 -1 0 0 0 -1 | 1 0 0 -1 -1 0 0 0 -1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 1 1 0 0 0 -1 | -1 0 0 1 1 0 0 0 -1
-P-0000 typat: | typat:
-P-0000 1 1 1 2 2 2 2 2 2 | 1 1 1 2 2 2 2 2 2
-P-0000 so_psp : | so_psp :
-P-0000 1 1 | 1 1
-P-0000 istwfk: | istwfk:
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1
-P-0000 kpt: | kpt:
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 0.2500000 0.0000000 0.0000000 | 0.2500000 0.0000000
0.0000000
-P-0000 0.5000000 0.0000000 0.0000000 | 0.5000000 0.0000000
0.0000000
-P-0000 0.0000000 0.2500000 0.0000000 | 0.0000000 0.2500000
0.0000000
-P-0000 0.2500000 0.2500000 0.0000000 | 0.2500000 0.2500000
0.0000000
-P-0000 wtk: | wtk:
-P-0000 0.016 0.062 0.031 0.031 0.062 | 0.016 0.062 0.031
0.031 0.062
-P-0000 occ: | occ:
-P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0
-P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0
-P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0
-P-0000 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 | 2.0 2.0 2.0 2.0 2.0 2.0
0.0 0.0 0.0
-P-0000 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 | 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 2.0
-P-0000 tnons: | tnons:
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 znucl: | znucl:
-P-0000 24.00 14.00 | 24.00 14.00
-P-0000 pseudopotential atom type 1: | pseudopotential atom type
1:
-P-0000 pspso 0 pspxc 7 | pspso 0 pspxc 7
-P-0000 pspdat 90610 pspcod 6 zion 14.0 | pspdat 90610 pspcod 6
zion 14.0
-P-0000 pseudopotential atom type 2: | pseudopotential atom type
2:
-P-0000 pspso 0 pspxc 7 | pspso 0 pspxc 7
-P-0000 pspdat 90610 pspcod 6 zion 4.0 | pspdat 90610 pspcod 6
zion 4.0
-P-0000 xred: | xred:
-P-0000 -0.5000000 -0.5000000 -0.1666667 | -0.5000000 -0.5000000
-0.1666667
-P-0000 0.0000000 -0.5000000 0.1666667 | 0.0000000 -0.5000000
0.1666667
-P-0000 -0.5000000 0.0000000 -0.5000000 | -0.5000000 0.0000000
-0.5000000
-P-0000 0.3333333 0.1666667 0.1666667 | 0.3333333 0.1666667
0.1666667
-P-0000 -0.3333333 -0.1666667 0.1666667 | -0.3333333 -0.1666667
0.1666667
-P-0000 -0.1666667 0.1666667 -0.1666667 | -0.1666667 0.1666667
-0.1666667
-P-0000 0.1666667 -0.1666667 -0.1666667 | 0.1666667 -0.1666667
-0.1666667
-P-0000 0.1666667 0.3333333 -0.5000000 | 0.1666667 0.3333333
-0.5000000
-P-0000 -0.1666667 -0.3333333 -0.5000000 | -0.1666667 -0.3333333
-0.5000000
-P-0000 hdr_check: Wavefunction file is OK for direct restart of calculation
-P-0000
================================================================================
-P-0000 initwf : disk file gives npw= 5699 nband= 44 for k pt number=
1
-P-0000 initwf : 44 bands have been initialized from disk
-P-0000 leave_test : synchronization done...
wfsinp: loop on k-points and spins done in parallel
pareigocc : MPI_ALLREDUCE
-P-0000 leave_test : synchronization done...
wfsinp: loop on k-points done in parallel
-P-0000 leave_test : synchronization done...
newkpt: loop on k-points done in parallel
pareigocc : MPI_ALLREDUCE
symatm: atom number 1 is reached starting at atom
1 2 1 2
symatm: atom number 2 is reached starting at atom
2 1 2 1
symatm: atom number 3 is reached starting at atom
3 3 3 3
symatm: atom number 4 is reached starting at atom
4 7 5 6
symatm: atom number 5 is reached starting at atom
5 6 4 7
symatm: atom number 6 is reached starting at atom
6 5 7 4
symatm: atom number 7 is reached starting at atom
7 4 6 5
symatm: atom number 8 is reached starting at atom
8 9 9 8
symatm: atom number 9 is reached starting at atom
9 8 8 9
ioarr: reading density data
ioarr: file name is og_DS1_DEN
================================================================================
- hdr_check: checking restart file header for consistency -
current calculation restart file
------------------- ------------
calculation expects a density | input file contains a density
. ABINIT code version 5.8.3 | ABINIT code version 5.8.3
. date 20090806 bantot 924 natom 9 | date 20090806 bantot 924 natom
9
nkpt 21 nsym 4 ngfft 45, 45, 60 | nkpt 21 nsym 4 ngfft 45, 45,
60
ntypat 2 ecut_eff 30.0000000 | ntypat 2 ecut_eff 30.0000000
usepaw 0 | usepaw 0
usewvl 0 | usewvl 0
rprimd: | rprimd:
7.2368304 -4.1781860 0.0000000 | 7.2368304 -4.1781860
0.0000000
0.0000000 8.3563720 0.0000000 | 0.0000000 8.3563720
0.0000000
0.0000000 0.0000000 12.0016554 | 0.0000000 0.0000000
12.0016554
nband: | nband:
44 44 44 44 44 44 44 44 44 | 44 44 44 44 44 44 44 44
44
44 44 44 44 44 44 44 44 44 | 44 44 44 44 44 44 44 44
44
44 44 44 | 44 44 44
symafm: | symafm:
1 1 1 1 | 1 1 1 1
symrel: | symrel:
1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
1 0 0 -1 -1 0 0 0 -1 | 1 0 0 -1 -1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-1 0 0 1 1 0 0 0 -1 | -1 0 0 1 1 0 0 0 -1
typat: | typat:
1 1 1 2 2 2 2 2 2 | 1 1 1 2 2 2 2 2 2
so_psp : | so_psp :
1 1 | 1 1
istwfk: | istwfk:
1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1
1
1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1
kpt: | kpt:
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.2500000 0.0000000 0.0000000 | 0.2500000 0.0000000
0.0000000
0.5000000 0.0000000 0.0000000 | 0.5000000 0.0000000
0.0000000
0.0000000 0.2500000 0.0000000 | 0.0000000 0.2500000
0.0000000
0.2500000 0.2500000 0.0000000 | 0.2500000 0.2500000
0.0000000
wtk: | wtk:
0.016 0.062 0.031 0.031 0.062 | 0.016 0.062 0.031 0.031 0.062
occ: | occ:
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0
2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 | 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0
0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 | 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
2.0
tnons: | tnons:
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
znucl: | znucl:
24.00 14.00 | 24.00 14.00
pseudopotential atom type 1: | pseudopotential atom type 1:
pspso 0 pspxc 7 | pspso 0 pspxc 7
pspdat 90610 pspcod 6 zion 14.0 | pspdat 90610 pspcod 6 zion
14.0
pseudopotential atom type 2: | pseudopotential atom type 2:
pspso 0 pspxc 7 | pspso 0 pspxc 7
pspdat 90610 pspcod 6 zion 4.0 | pspdat 90610 pspcod 6 zion
4.0
xred: | xred:
-0.5000000 -0.5000000 -0.1666667 | -0.5000000 -0.5000000
-0.1666667
0.0000000 -0.5000000 0.1666667 | 0.0000000 -0.5000000
0.1666667
-0.5000000 0.0000000 -0.5000000 | -0.5000000 0.0000000
-0.5000000
0.3333333 0.1666667 0.1666667 | 0.3333333 0.1666667
0.1666667
-0.3333333 -0.1666667 0.1666667 | -0.3333333 -0.1666667
0.1666667
-0.1666667 0.1666667 -0.1666667 | -0.1666667 0.1666667
-0.1666667
0.1666667 -0.1666667 -0.1666667 | 0.1666667 -0.1666667
-0.1666667
0.1666667 0.3333333 -0.5000000 | 0.1666667 0.3333333
-0.5000000
-0.1666667 -0.3333333 -0.5000000 | -0.1666667 -0.3333333
-0.5000000
hdr_check: Density/Potential file is OK for restart of calculation
================================================================================
ioarr: data read from disk file og_DS1_DEN
================================================================================
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 45 45 60
ecut(hartree)= 30.000 => boxcut(ratio)= 2.02761
ewald : nr and ng are 3 and 23
vtorho : nnsclo_now=100, note that nnsclo,dbl_nnsclo,istep= 0 0 1
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
afterscfloop: WARNING -
ELF is not yet implemented for non collinear spin cases.
ioarr: writing density data
ioarr: file name is og_DS2_DEN
ioarr: data written to disk file og_DS2_DEN
======================================================================
Calculating and writing out Kohn-Sham electronic Structure file
Using conjugate gradient wavefunctions and energies (kssform=3)
Sorting g-vecs for an output of states on an unique "big" PW basis.
remove_inversion: WARNING -
Removing inversion related symmetrie from initial set
The inversion was not found in the symmetries list.
Program uses the original set of symmetries
-P-0000 leave_test : synchronization done...
Shells found:
number of shell number of G vectors cut-off energy
1 1 0.000
2 3 0.137
3 5 0.377
4 9 0.377
5 13 0.514
6 17 0.514
7 21 0.514
8 23 0.548
9 27 0.925
10 31 0.925
11 35 0.925
12 39 1.131
13 41 1.131
14 43 1.233
15 47 1.268
16 51 1.268
17 55 1.268
18 57 1.508
19 61 1.508
20 65 1.610
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1028 4061 23.882
1029 4065 23.882
1030 4067 24.122
1031 4071 24.122
1032 4075 24.225
1033 4079 24.225
1034 4083 24.225
1035 4087 24.225
1036 4091 24.225
1037 4095 24.225
1038 4099 24.257
1039 4103 24.257
1040 4107 24.257
1041 4111 24.257
1042 4115 24.257
1043 4119 24.257
1044 4123 24.257
1045 4127 24.257
1046 4131 24.257
1047 4135 24.259
1048 4139 24.259
1049 4143 24.259
1050 4147 24.290
1051 4151 24.290
1052 4155 24.290
1053 4159 24.293
1054 4163 24.293
1055 4167 24.293
1056 4171 24.293
1057 4175 24.293
1058 4179 24.293
1059 4183 24.497
1060 4187 24.497
1061 4191 24.497
1062 4195 24.497
1063 4199 24.497
1064 4203 24.497
1065 4207 24.533
1066 4211 24.533
1067 4215 24.533
1068 4219 24.533
1069 4223 24.533
1070 4227 24.533
1071 4231 24.634
1072 4235 24.634
1073 4239 24.634
1074 4243 24.634
1075 4247 24.634
1076 4251 24.634
1077 4255 24.667
1078 4259 24.667
1079 4263 24.667
1080 4267 24.669
1081 4271 24.669
1082 4275 24.669
1083 4279 24.670
1084 4283 24.670
1085 4287 24.670
1086 4291 24.806
1087 4295 24.806
1088 4299 24.806
1089 4303 24.910
1090 4307 24.910
1091 4311 24.910
1092 4315 24.910
1093 4319 24.910
1094 4323 24.910
1095 4327 24.978
1096 4331 24.978
1097 4335 24.978
1098 4339 24.978
1099 4343 24.978
1100 4347 24.978
1101 4351 24.978
1102 4355 24.978
1103 4359 24.978
1104 4363 24.978
1105 4367 24.978
1106 4371 24.978
1107 4375 25.046
1108 4379 25.046
1109 4383 25.046
1110 4387 25.046
1111 4391 25.046
1112 4395 25.046
1113 4399 25.183
1114 4403 25.183
1115 4407 25.183
1116 4411 25.183
1117 4415 25.183
1118 4419 25.183
1119 4423 25.183
1120 4427 25.183
1121 4431 25.183
1122 4435 25.184
1123 4439 25.184
1124 4443 25.184
1125 4447 25.184
1126 4451 25.184
1127 4455 25.184
1128 4459 25.253
1129 4463 25.253
1130 4467 25.253
1131 4471 25.355
1132 4475 25.355
1133 4479 25.355
1134 4483 25.388
1135 4487 25.388
1136 4491 25.388
1137 4495 25.388
1138 4499 25.388
1139 4503 25.388
1140 4507 25.390
1141 4511 25.390
1142 4515 25.390
1143 4519 25.390
1144 4523 25.390
1145 4527 25.390
1146 4531 25.764
1147 4535 25.764
1148 4539 25.764
1149 4543 25.798
1150 4547 25.798
1151 4551 25.798
1152 4555 25.798
1153 4559 25.798
1154 4563 25.798
1155 4567 25.800
1156 4571 25.800
1157 4575 25.800
1158 4579 25.800
1159 4583 25.800
1160 4587 25.800
1161 4591 25.801
1162 4595 25.801
1163 4599 25.801
1164 4603 25.801
1165 4607 25.801
1166 4611 25.801
1167 4615 25.938
1168 4619 25.938
1169 4623 25.938
1170 4627 25.938
1171 4631 25.938
1172 4635 25.938
1173 4639 26.004
1174 4643 26.004
1175 4647 26.004
1176 4651 26.314
1177 4655 26.314
1178 4659 26.314
1179 4663 26.314
1180 4667 26.314
1181 4671 26.314
1182 4675 26.315
1183 4679 26.315
1184 4683 26.315
1185 4687 26.417
1186 4691 26.417
1187 4695 26.417
1188 4699 26.417
1189 4703 26.417
1190 4707 26.417
1191 4711 26.417
1192 4715 26.417
1193 4719 26.417
1194 4723 26.417
1195 4727 26.417
1196 4731 26.417
1197 4735 26.486
1198 4739 26.486
1199 4743 26.486
1200 4747 26.486
1201 4751 26.486
1202 4755 26.486
1203 4759 26.552
1204 4763 26.552
1205 4767 26.552
1206 4771 26.758
1207 4775 26.758
1208 4779 26.758
1209 4781 26.860
1210 4785 26.862
1211 4789 26.862
1212 4793 26.862
1213 4797 26.895
1214 4801 26.895
1215 4805 26.895
1216 4809 26.895
1217 4813 26.895
1218 4817 26.895
1219 4821 27.135
1220 4825 27.135
1221 4829 27.135
1222 4833 27.135
1223 4837 27.135
1224 4841 27.135
1225 4845 27.171
1226 4849 27.171
1227 4853 27.171
1228 4857 27.171
1229 4861 27.171
1230 4865 27.171
1231 4869 27.237
1232 4873 27.237
1233 4877 27.237
1234 4881 27.239
1235 4885 27.239
1236 4889 27.239
1237 4893 27.239
1238 4897 27.239
1239 4901 27.239
1240 4905 27.239
1241 4909 27.239
1242 4913 27.239
1243 4917 27.273
1244 4921 27.273
1245 4925 27.273
1246 4929 27.307
1247 4933 27.307
1248 4937 27.307
1249 4941 27.307
1250 4945 27.307
1251 4949 27.307
1252 4953 27.445
1253 4957 27.445
1254 4961 27.445
1255 4965 27.445
1256 4969 27.445
1257 4973 27.445
1258 4977 27.514
1259 4981 27.514
1260 4985 27.514
1261 4989 27.548
1262 4993 27.548
1263 4997 27.548
1264 5001 27.649
1265 5005 27.649
1266 5009 27.649
1267 5013 27.649
1268 5017 27.649
1269 5021 27.649
1270 5025 27.650
1271 5029 27.650
1272 5033 27.650
1273 5037 27.650
1274 5041 27.650
1275 5045 27.650
1276 5049 27.651
1277 5053 27.651
1278 5057 27.651
1279 5061 27.651
1280 5065 27.651
1281 5069 27.651
1282 5073 27.683
1283 5077 27.683
1284 5081 27.683
1285 5085 27.925
1286 5089 27.925
1287 5093 27.925
1288 5097 27.925
1289 5101 27.925
1290 5105 27.925
1291 5109 27.991
1292 5113 27.991
1293 5117 27.991
1294 5121 28.060
1295 5125 28.060
1296 5129 28.060
1297 5133 28.060
1298 5137 28.060
1299 5141 28.060
1300 5145 28.062
1301 5149 28.062
1302 5153 28.062
1303 5157 28.062
1304 5161 28.062
1305 5165 28.062
1306 5169 28.199
1307 5173 28.199
1308 5177 28.199
1309 5181 28.199
1310 5185 28.199
1311 5189 28.199
1312 5193 28.266
1313 5197 28.266
1314 5201 28.266
1315 5205 28.266
1316 5209 28.266
1317 5213 28.266
1318 5217 28.268
1319 5219 28.268
1320 5223 28.367
1321 5227 28.367
1322 5231 28.367
1323 5235 28.370
1324 5239 28.370
1325 5243 28.370
1326 5247 28.370
1327 5251 28.370
1328 5255 28.370
1329 5259 28.403
1330 5263 28.403
1331 5267 28.403
1332 5271 28.403
1333 5275 28.403
1334 5279 28.403
1335 5283 28.405
1336 5287 28.405
1337 5291 28.405
1338 5295 28.645
1339 5299 28.645
1340 5303 28.645
1341 5307 28.679
1342 5311 28.679
1343 5315 28.679
1344 5319 28.679
1345 5323 28.679
1346 5327 28.679
1347 5331 28.679
1348 5335 28.679
1349 5339 28.679
1350 5343 28.679
1351 5347 28.679
1352 5351 28.679
1353 5355 28.747
1354 5359 28.747
1355 5363 28.747
1356 5367 28.747
1357 5371 28.747
1358 5375 28.747
1359 5379 28.782
1360 5383 28.782
1361 5387 28.782
1362 5391 28.782
1363 5395 28.782
1364 5399 28.782
1365 5403 28.816
1366 5407 28.816
1367 5411 28.816
1368 5415 29.055
1369 5419 29.055
1370 5423 29.055
1371 5427 29.156
1372 5431 29.156
1373 5435 29.156
1374 5439 29.190
1375 5443 29.190
1376 5447 29.190
1377 5451 29.192
1378 5455 29.192
1379 5459 29.192
1380 5463 29.193
1381 5467 29.193
1382 5471 29.193
1383 5475 29.193
1384 5479 29.193
1385 5483 29.193
1386 5487 29.498
1387 5491 29.498
1388 5495 29.498
1389 5499 29.498
1390 5503 29.498
1391 5507 29.498
1392 5511 29.501
1393 5515 29.501
1394 5519 29.501
1395 5523 29.569
1396 5527 29.569
1397 5531 29.569
1398 5535 29.569
1399 5539 29.569
1400 5543 29.569
1401 5547 29.569
1402 5551 29.569
1403 5555 29.569
1404 5559 29.706
1405 5563 29.706
1406 5567 29.706
1407 5571 29.706
1408 5575 29.706
1409 5579 29.706
1410 5583 29.707
1411 5587 29.707
1412 5591 29.707
1413 5595 29.707
1414 5599 29.707
1415 5603 29.707
1416 5607 29.776
1417 5611 29.776
1418 5615 29.776
1419 5619 29.878
1420 5623 29.878
1421 5627 29.878
1422 5631 29.878
1423 5635 29.878
1424 5639 29.878
1425 5643 29.910
1426 5647 29.910
1427 5651 29.910
1428 5655 29.911
1429 5659 29.911
1430 5663 29.911
1431 5667 29.911
1432 5671 29.911
1433 5675 29.911
1434 5679 29.913
1435 5683 29.913
1436 5687 29.913
1437 5691 29.913
1438 5695 29.913
1439 5699 29.913
1440 5703 30.150
1441 5707 30.150
1442 5711 30.150
1443 5715 30.186
1444 5719 30.186
1445 5723 30.186
1446 5727 30.186
1447 5731 30.186
1448 5735 30.186
1449 5739 30.252
1450 5743 30.252
1451 5747 30.252
1452 5751 30.254
1453 5755 30.254
1454 5759 30.254
1455 5763 30.254
1456 5767 30.254
1457 5771 30.254
1458 5775 30.287
1459 5779 30.287
1460 5783 30.287
1461 5787 30.287
1462 5791 30.287
1463 5795 30.287
1464 5799 30.321
1465 5803 30.321
1466 5807 30.321
1467 5811 30.321
1468 5815 30.321
1469 5819 30.321
1470 5823 30.324
1471 5827 30.324
1472 5831 30.324
1473 5835 30.324
1474 5839 30.324
1475 5843 30.324
1476 5847 30.460
1477 5851 30.460
1478 5855 30.460
1479 5859 30.460
1480 5863 30.460
1481 5867 30.460
1482 5871 30.461
1483 5875 30.461
1484 5879 30.461
1485 5883 30.527
1486 5887 30.527
1487 5891 30.527
1488 5895 30.527
1489 5899 30.527
1490 5903 30.527
1491 5905 30.529
1492 5909 30.529
1493 5913 30.666
1494 5917 30.666
1495 5921 30.666
1496 5925 30.699
1497 5929 30.699
1498 5933 30.699
1499 5937 30.699
1500 5941 30.699
1501 5945 30.699
1502 5947 30.834
1503 5951 30.837
1504 5955 30.837
1505 5959 30.837
1506 5963 30.837
1507 5967 30.837
1508 5971 30.837
1509 5975 30.837
1510 5979 30.837
1511 5983 30.837
1512 5987 30.940
1513 5991 30.940
1514 5995 30.940
1515 5999 30.940
1516 6003 30.940
1517 6007 30.940
1518 6011 31.009
1519 6015 31.009
1520 6019 31.009
1521 6023 31.009
1522 6027 31.009
1523 6031 31.009
1524 6035 31.075
1525 6039 31.075
1526 6043 31.075
1527 6047 31.075
1528 6051 31.075
1529 6055 31.075
1530 6059 31.078
1531 6063 31.078
1532 6067 31.078
1533 6071 31.211
1534 6075 31.211
1535 6079 31.211
1536 6083 31.281
1537 6087 31.281
1538 6091 31.281
1539 6095 31.281
1540 6099 31.281
1541 6103 31.281
1542 6107 31.383
1543 6111 31.383
1544 6115 31.383
1545 6119 31.418
1546 6123 31.418
1547 6127 31.418
1548 6131 31.418
1549 6135 31.418
1550 6139 31.418
1551 6143 31.660
1552 6147 31.660
1553 6151 31.660
1554 6155 31.694
1555 6159 31.694
1556 6163 31.694
1557 6167 31.760
1558 6171 31.760
1559 6175 31.760
1560 6179 31.760
1561 6183 31.760
1562 6187 31.760
1563 6191 31.762
1564 6195 31.762
1565 6199 31.762
1566 6203 31.762
1567 6207 31.762
1568 6211 31.762
1569 6215 31.763
1570 6219 31.763
1571 6223 31.763
1572 6227 31.795
1573 6231 31.795
1574 6235 31.795
1575 6239 31.797
1576 6243 31.797
1577 6247 31.797
1578 6251 31.797
1579 6255 31.797
1580 6259 31.797
1581 6263 31.965
1582 6267 31.965
1583 6271 31.965
1584 6275 31.968
1585 6279 31.968
1586 6283 31.968
1587 6287 31.968
1588 6291 31.968
1589 6295 31.968
1590 6299 31.968
1591 6303 31.968
1592 6307 31.968
1593 6311 31.968
1594 6315 31.968
1595 6319 31.968
1596 6323 32.071
1597 6327 32.071
1598 6331 32.071
1599 6335 32.071
1600 6339 32.071
1601 6343 32.071
1602 6347 32.172
1603 6351 32.172
1604 6355 32.172
1605 6359 32.172
1606 6363 32.172
1607 6367 32.172
1608 6371 32.172
1609 6375 32.172
1610 6379 32.172
1611 6383 32.208
1612 6387 32.208
1613 6391 32.208
1614 6395 32.208
1615 6399 32.208
1616 6403 32.208
1617 6407 32.342
1618 6411 32.342
1619 6415 32.448
1620 6419 32.448
1621 6423 32.448
1622 6427 32.448
1623 6431 32.448
1624 6435 32.448
1625 6439 32.516
1626 6443 32.516
1627 6447 32.516
1628 6451 32.516
1629 6455 32.516
1630 6459 32.516
1631 6463 32.582
1632 6467 32.582
1633 6471 32.582
1634 6475 32.584
1635 6479 32.584
1636 6483 32.584
1637 6487 32.584
1638 6491 32.584
1639 6495 32.584
1640 6499 32.722
1641 6503 32.722
1642 6507 32.722
1643 6511 32.789
1644 6515 32.789
1645 6519 32.789
1646 6523 32.789
1647 6527 32.789
1648 6531 32.789
1649 6535 32.890
1650 6539 32.890
1651 6543 32.893
1652 6547 32.893
1653 6551 32.893
1654 6555 32.893
1655 6559 32.893
1656 6563 32.893
1657 6567 32.893
1658 6571 32.893
1659 6575 32.893
1660 6579 33.201
1661 6583 33.201
1662 6587 33.201
1663 6591 33.202
1664 6595 33.202
1665 6599 33.202
1666 6603 33.202
1667 6607 33.202
1668 6611 33.202
1669 6615 33.302
1670 6619 33.302
1671 6623 33.303
1672 6627 33.303
1673 6631 33.303
1674 6635 33.303
1675 6639 33.303
1676 6643 33.336
1677 6647 33.336
1678 6651 33.336
1679 6655 33.578
1680 6659 33.578
1681 6663 33.578
1682 6667 33.578
1683 6671 33.578
1684 6675 33.679
1685 6679 33.679
1686 6683 33.713
1687 6687 33.713
1688 6691 33.853
1689 6695 33.853
1690 6699 33.853
1691 6703 33.853
1692 6707 33.955
1693 6711 33.955
1694 6715 34.023
1695 6719 34.023
1696 6723 34.023
1697 6727 34.092
1698 6731 34.092
1699 6735 34.229
1700 6739 34.229
1701 6743 34.229
1702 6747 34.298
1703 6751 34.298
1704 6755 34.298
1705 6759 34.433
1706 6763 34.435
1707 6767 34.435
1708 6771 34.435
1709 6775 34.435
1710 6779 34.435
1711 6783 34.435
1712 6787 34.673
1713 6791 34.709
1714 6795 34.845
1715 6799 34.983
The number of G's to be written on file is not a whole number of stars
the program set it to the nearest star limit.
Number of g-vectors written on file is: 3001
Number of bands written on file is: 44
Total amount of disk space required by _KSS file = 48.13 Mb.
Subdivided into :
Header = 0.04 Mb.
KB elements = 5.77 Mb.
Wavefunctions (PW) = 42.32 Mb.
PAW projectors = 0.00 Mb.
Opening file for KS structure output: og_DS2_KSS
number of Gamma centered plane waves 3001
number of Gamma centered shells 762
number of bands 44
maximum angular momentum components 3
number of symmetry operations 4 (without inversion)
* g( 1)= 0 0 0
* g( 2)= 0 0 1
* g( 3)= 0 0 -1
* g( 4)= 0 1 0
* g( 5)= 0 -1 0
* g( 6)= 1 0 0
* g( 7)= 1 -1 0
* g( 8)= -1 0 0
* g(2995)= -5 -2 -6
* g(2996)= 5 -7 6
* g(2997)= 5 2 -6
* g(2998)= -2 7 6
* g(2999)= -2 -5 -6
* g(3000)= 2 -7 6
* g(3001)= 2 5 -6
-P-0000
-P-0000 k-point 1
Eigenvalues in Hartrees for ikpt= 1
1 -2.2459 -2.2459 -2.2452 -1.2316 -1.2316 -1.2314 -1.2312 -1.2312
-1.2305
-1.2294 -1.2294 -1.2290 -0.1940 -0.0709 -0.0709 0.0936 0.1180
0.1180
0.1372 0.1372 0.1834 0.1834 0.1848 0.1906 0.2264 0.2264
0.2382
0.2382 0.2416 0.2429 0.2429 0.2459 0.3161 0.3802 0.3955
0.3955
0.3998 0.4150 0.4150 0.4210 0.4210 0.4255 0.4332 0.4464
Writing out eigenvalues/vectors for ikpt= 1
Occupation numbers for ikpt= 1
1 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-P-0000 leave_test : synchronization done...
Eigenvalues in Hartrees for ikpt= 2
2 -2.2461 -2.2457 -2.2455 -1.2318 -1.2317 -1.2316 -1.2314 -1.2308
-1.2304
-1.2294 -1.2294 -1.2288 -0.1716 -0.0582 -0.0518 0.0072 0.0585
0.0880
0.1202 0.1574 0.1752 0.1809 0.1912 0.2019 0.2177 0.2383
0.2443
0.2541 0.2595 0.2606 0.2726 0.2732 0.3082 0.3603 0.3684
0.3715
0.3826 0.3833 0.4121 0.4175 0.4254 0.4440 0.4506 0.4715
Writing out eigenvalues/vectors for ikpt= 2
Occupation numbers for ikpt= 2
2 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-P-0000 leave_test : synchronization done...
Eigenvalues in Hartrees for ikpt= 3
3 -2.2462 -2.2459 -2.2457 -1.2320 -1.2318 -1.2317 -1.2314 -1.2307
-1.2303
-1.2295 -1.2294 -1.2287 -0.1192 -0.0964 -0.0098 -0.0073 0.0068
0.0453
0.1019 0.1240 0.1696 0.1780 0.1790 0.1811 0.2310 0.2459
0.2528
0.2608 0.2819 0.2842 0.3003 0.3106 0.3192 0.3435 0.3526
0.3607
0.3855 0.4042 0.4090 0.4195 0.4658 0.4728 0.4869 0.4890
Writing out eigenvalues/vectors for ikpt= 3
Occupation numbers for ikpt= 3
3 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-P-0000 leave_test : synchronization done...
Eigenvalues in Hartrees for ikpt= 4
4 -2.2461 -2.2457 -2.2455 -1.2318 -1.2317 -1.2316 -1.2314 -1.2308
-1.2304
-1.2294 -1.2294 -1.2288 -0.1716 -0.0582 -0.0518 0.0072 0.0585
0.0880
0.1202 0.1574 0.1752 0.1809 0.1912 0.2019 0.2177 0.2383
0.2443
0.2541 0.2595 0.2606 0.2726 0.2732 0.3082 0.3603 0.3684
0.3715
0.3826 0.3833 0.4121 0.4175 0.4254 0.4440 0.4506 0.4715
Writing out eigenvalues/vectors for ikpt= 4
Occupation numbers for ikpt= 4
4 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-P-0000 leave_test : synchronization done...
Eigenvalues in Hartrees for ikpt= 5
5 -2.2457 -2.2456 -2.2453 -1.2320 -1.2317 -1.2316 -1.2316 -1.2306
-1.2304
-1.2294 -1.2294 -1.2287 -0.1301 -0.0579 -0.0536 -0.0041 0.0200
0.0652
0.0853 0.1092 0.1149 0.1837 0.2201 0.2412 0.2419 0.2513
0.2544
0.2566 0.2566 0.2773 0.3011 0.3095 0.3113 0.3533 0.3598
0.3617
0.3827 0.3898 0.4135 0.4176 0.4481 0.4482 0.4644 0.4835
Writing out eigenvalues/vectors for ikpt= 5
Occupation numbers for ikpt= 5
5 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-P-0000 leave_test : synchronization done...
Eigenvalues in Hartrees for ikpt= 6
6 -2.2457 -2.2456 -2.2453 -1.2320 -1.2317 -1.2316 -1.2316 -1.2306
-1.2304
-1.2294 -1.2294 -1.2287 -0.1301 -0.0579 -0.0536 -0.0041 0.0200
0.0652
0.0853 0.1092 0.1149 0.1837 0.2201 0.2412 0.2419 0.2513
0.2544
0.2566 0.2566 0.2773 0.3011 0.3095 0.3113 0.3533 0.3598
0.3617
0.3827 0.3898 0.4135 0.4176 0.4481 0.4482 0.4644 0.4835
Writing out eigenvalues/vectors for ikpt= 6
Occupation numbers for ikpt= 6
6 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-P-0000 leave_test : synchronization done...
Eigenvalues in Hartrees for ikpt= 7
7 -2.2462 -2.2460 -2.2457 -1.2320 -1.2318 -1.2317 -1.2314 -1.2307
-1.2303
-1.2295 -1.2294 -1.2287 -0.1192 -0.0964 -0.0098 -0.0073 0.0068
0.0453
0.1019 0.1240 0.1696 0.1780 0.1790 0.1811 0.2310 0.2459
0.2528
0.2608 0.2819 0.2842 0.3003 0.3106 0.3192 0.3435 0.3526
0.3607
0.3855 0.4042 0.4090 0.4195 0.4658 0.4728 0.4869 0.4889
Writing out eigenvalues/vectors for ikpt= 7
Occupation numbers for ikpt= 7
7 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-P-0000 leave_test : synchronization done...
Eigenvalues in Hartrees for ikpt= 8
8 -2.2459 -2.2459 -2.2456 -1.2318 -1.2317 -1.2314 -1.2313 -1.2305
-1.2305
-1.2299 -1.2292 -1.2290 -0.1856 -0.1219 -0.0124 0.1001 0.1175
0.1182
0.1276 0.1405 0.1502 0.1674 0.1758 0.1781 0.2371 0.2383
0.2412
0.2418 0.2425 0.2457 0.2469 0.2751 0.3251 0.3834 0.3902
0.3914
0.4004 0.4047 0.4073 0.4102 0.4194 0.4311 0.4324 0.4445
Writing out eigenvalues/vectors for ikpt= 8
Occupation numbers for ikpt= 8
8 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-P-0000 leave_test : synchronization done...
Eigenvalues in Hartrees for ikpt= 9
9 -2.2459 -2.2456 -2.2452 -1.2318 -1.2318 -1.2315 -1.2313 -1.2308
-1.2301
-1.2300 -1.2290 -1.2289 -0.1635 -0.1022 -0.0105 0.0177 0.0533
0.0871
0.1199 0.1382 0.1478 0.1904 0.2061 0.2181 0.2237 0.2369
0.2416
0.2466 0.2523 0.2634 0.2672 0.2968 0.3152 0.3596 0.3690
0.3716
0.3800 0.3873 0.3944 0.4236 0.4274 0.4417 0.4534 0.4578
Writing out eigenvalues/vectors for ikpt= 9
Occupation numbers for ikpt= 9
9 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-P-0000 leave_test : synchronization done...
Eigenvalues in Hartrees for ikpt= 10
10 -2.2463 -2.2462 -2.2460 -1.2320 -1.2319 -1.2316 -1.2314 -1.2309
-1.2301
-1.2299 -1.2289 -1.2289 -0.1124 -0.0904 -0.0475 -0.0256 0.0495
0.0516
0.1143 0.1342 0.1375 0.1492 0.2127 0.2194 0.2209 0.2320
0.2512
0.2604 0.2779 0.2854 0.2867 0.3096 0.3254 0.3477 0.3550
0.3671
0.3821 0.3876 0.4146 0.4177 0.4390 0.4771 0.4797 0.4928
Writing out eigenvalues/vectors for ikpt= 10
Occupation numbers for ikpt= 10
10 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-P-0000 leave_test : synchronization done...
Eigenvalues in Hartrees for ikpt= 11
11 -2.2459 -2.2456 -2.2452 -1.2318 -1.2318 -1.2315 -1.2313 -1.2308
-1.2301
-1.2300 -1.2290 -1.2289 -0.1635 -0.1022 -0.0105 0.0177 0.0533
0.0871
0.1199 0.1382 0.1478 0.1904 0.2061 0.2181 0.2237 0.2369
0.2416
0.2466 0.2523 0.2634 0.2672 0.2968 0.3152 0.3596 0.3690
0.3716
0.3800 0.3873 0.3944 0.4236 0.4274 0.4417 0.4534 0.4578
Writing out eigenvalues/vectors for ikpt= 11
Occupation numbers for ikpt= 11
11 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-P-0000 leave_test : synchronization done...
Eigenvalues in Hartrees for ikpt= 12
12 -2.2458 -2.2456 -2.2453 -1.2320 -1.2318 -1.2316 -1.2314 -1.2308
-1.2302
-1.2299 -1.2289 -1.2289 -0.1226 -0.0719 -0.0480 -0.0193 0.0298
0.0521
0.0808 0.1254 0.1551 0.1921 0.2090 0.2218 0.2351 0.2400
0.2457
0.2579 0.2701 0.2761 0.3006 0.3099 0.3178 0.3534 0.3557
0.3704
0.3819 0.3874 0.4022 0.4208 0.4404 0.4455 0.4664 0.4718
Writing out eigenvalues/vectors for ikpt= 12
Occupation numbers for ikpt= 12
12 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-P-0000 leave_test : synchronization done...
Eigenvalues in Hartrees for ikpt= 13
13 -2.2458 -2.2456 -2.2453 -1.2320 -1.2318 -1.2316 -1.2314 -1.2308
-1.2302
-1.2299 -1.2289 -1.2289 -0.1226 -0.0719 -0.0480 -0.0193 0.0298
0.0521
0.0808 0.1254 0.1551 0.1921 0.2090 0.2218 0.2351 0.2400
0.2457
0.2579 0.2701 0.2761 0.3006 0.3099 0.3178 0.3534 0.3557
0.3704
0.3819 0.3874 0.4022 0.4208 0.4404 0.4455 0.4664 0.4718
Writing out eigenvalues/vectors for ikpt= 13
Occupation numbers for ikpt= 13
13 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-P-0000 leave_test : synchronization done...
Eigenvalues in Hartrees for ikpt= 14
14 -2.2463 -2.2462 -2.2460 -1.2320 -1.2319 -1.2316 -1.2314 -1.2309
-1.2301
-1.2299 -1.2289 -1.2289 -0.1124 -0.0904 -0.0475 -0.0256 0.0495
0.0516
0.1143 0.1342 0.1375 0.1492 0.2127 0.2194 0.2209 0.2320
0.2512
0.2604 0.2779 0.2854 0.2867 0.3096 0.3254 0.3477 0.3550
0.3671
0.3821 0.3876 0.4146 0.4177 0.4390 0.4771 0.4797 0.4928
Writing out eigenvalues/vectors for ikpt= 14
Occupation numbers for ikpt= 14
14 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-P-0000 leave_test : synchronization done...
Eigenvalues in Hartrees for ikpt= 15
15 -2.2470 -2.2465 -2.2465 -1.2319 -1.2318 -1.2313 -1.2313 -1.2303
-1.2303
-1.2298 -1.2298 -1.2288 -0.1611 -0.1611 0.0347 0.0746 0.1150
0.1150
0.1241 0.1469 0.1555 0.1555 0.1645 0.1645 0.2348 0.2398
0.2398
0.2435 0.2454 0.2454 0.2489 0.3204 0.3204 0.3796 0.3878
0.3965
0.3965 0.3974 0.4025 0.4025 0.4261 0.4261 0.4537 0.4565
Writing out eigenvalues/vectors for ikpt= 15
Occupation numbers for ikpt= 15
15 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-P-0000 leave_test : synchronization done...
Eigenvalues in Hartrees for ikpt= 16
16 -2.2458 -2.2456 -2.2454 -1.2319 -1.2319 -1.2314 -1.2312 -1.2307
-1.2305
-1.2295 -1.2294 -1.2288 -0.1402 -0.1392 0.0124 0.0245 0.0479
0.1015
0.1031 0.1227 0.1432 0.1777 0.2211 0.2254 0.2340 0.2341
0.2442
0.2464 0.2502 0.2577 0.2611 0.3145 0.3230 0.3632 0.3656
0.3664
0.3857 0.3965 0.3988 0.4166 0.4244 0.4348 0.4410 0.4688
Writing out eigenvalues/vectors for ikpt= 16
Occupation numbers for ikpt= 16
16 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-P-0000 leave_test : synchronization done...
Eigenvalues in Hartrees for ikpt= 17
17 -2.2457 -2.2454 -2.2451 -1.2321 -1.2318 -1.2315 -1.2312 -1.2309
-1.2305
-1.2294 -1.2292 -1.2287 -0.0999 -0.0812 -0.0736 -0.0428 0.0553
0.0879
0.1035 0.1162 0.1415 0.1856 0.1915 0.1972 0.2447 0.2494
0.2543
0.2586 0.2600 0.2657 0.2892 0.3087 0.3331 0.3497 0.3651
0.3695
0.3765 0.3830 0.4032 0.4362 0.4391 0.4561 0.4644 0.4791
Writing out eigenvalues/vectors for ikpt= 17
Occupation numbers for ikpt= 17
17 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-P-0000 leave_test : synchronization done...
Eigenvalues in Hartrees for ikpt= 18
18 -2.2458 -2.2456 -2.2454 -1.2319 -1.2319 -1.2314 -1.2312 -1.2307
-1.2305
-1.2295 -1.2294 -1.2288 -0.1402 -0.1392 0.0124 0.0245 0.0479
0.1015
0.1031 0.1227 0.1432 0.1777 0.2211 0.2254 0.2340 0.2341
0.2442
0.2464 0.2502 0.2577 0.2611 0.3145 0.3230 0.3632 0.3656
0.3664
0.3857 0.3965 0.3988 0.4166 0.4244 0.4348 0.4410 0.4657
Writing out eigenvalues/vectors for ikpt= 18
Occupation numbers for ikpt= 18
18 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-P-0000 leave_test : synchronization done...
Eigenvalues in Hartrees for ikpt= 19
19 -2.2461 -2.2457 -2.2453 -1.2320 -1.2319 -1.2317 -1.2311 -1.2308
-1.2307
-1.2294 -1.2293 -1.2287 -0.1030 -0.0992 -0.0421 -0.0131 0.0040
0.0445
0.1214 0.1333 0.1679 0.1959 0.2063 0.2163 0.2265 0.2312
0.2366
0.2414 0.2774 0.2855 0.2981 0.3091 0.3254 0.3521 0.3615
0.3752
0.3773 0.3895 0.4018 0.4165 0.4258 0.4329 0.4337 0.4762
Writing out eigenvalues/vectors for ikpt= 19
Occupation numbers for ikpt= 19
19 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-P-0000 leave_test : synchronization done...
Eigenvalues in Hartrees for ikpt= 20
20 -2.2461 -2.2457 -2.2453 -1.2320 -1.2319 -1.2317 -1.2311 -1.2308
-1.2307
-1.2294 -1.2293 -1.2287 -0.1030 -0.0992 -0.0421 -0.0131 0.0040
0.0445
0.1214 0.1333 0.1679 0.1959 0.2063 0.2163 0.2265 0.2312
0.2366
0.2414 0.2774 0.2855 0.2981 0.3091 0.3254 0.3521 0.3615
0.3752
0.3773 0.3895 0.4018 0.4165 0.4258 0.4329 0.4337 0.4762
Writing out eigenvalues/vectors for ikpt= 20
Occupation numbers for ikpt= 20
20 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-P-0000 leave_test : synchronization done...
Eigenvalues in Hartrees for ikpt= 21
21 -2.2457 -2.2454 -2.2451 -1.2321 -1.2318 -1.2315 -1.2312 -1.2309
-1.2305
-1.2294 -1.2292 -1.2287 -0.0999 -0.0812 -0.0736 -0.0428 0.0553
0.0879
0.1035 0.1162 0.1415 0.1856 0.1915 0.1972 0.2447 0.2494
0.2543
0.2586 0.2600 0.2657 0.2892 0.3087 0.3331 0.3497 0.3651
0.3695
0.3765 0.3830 0.4032 0.4362 0.4391 0.4561 0.4644 0.4791
Writing out eigenvalues/vectors for ikpt= 21
Occupation numbers for ikpt= 21
21 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-P-0000 leave_test : synchronization done...
Test on the normalization of the wavefunctions
min sum_G |a(n,k,G)| = 0.994014
max sum_G |a(n,k,G)| = 0.999984
Test on the orthogonalization of the wavefunctions
min sum_G a(n,k,G)* a(n',k,G) = 0.000000
max sum_G a(n,k,G)* a(n',k,G) = 0.001269
-P-0000 leave_test : synchronization done...
-P-0000 leave_test : synchronization done...
================================================================================
----iterations are completed or convergence reached----
outwf : write wavefunction to file og_DS2_WFK
-P-0000 leave_test : synchronization done...
gstate : exiting
-P-0000
-P-0000
================================================================================
-P-0000 == DATASET 3
==================================================================
-P-0000
dtsetcopy : copying area algalch the actual size ( 2) of the index (
1) differs from its standard size ( 0)
dtsetcopy : copying area kberry the actual size ( 20) of the index (
2) differs from its standard size ( 1)
dtsetcopy : copying area nband the actual size ( 21) of the index (
1) differs from its standard size ( 1)
dtsetcopy : copying area mixalch the actual size ( 2) of the index (
1) differs from its standard size ( 0)
dtsetcopy : copying area mixalch the actual size ( 2) of the index (
2) differs from its standard size ( 0)
dtsetcopy : copying area shiftk the actual size ( 8) of the index (
2) differs from its standard size ( 1)
mkfilename : getkss/=0, take file _KSS from output of DATASET 2.
getdim_nloc : deduce lmnmax = 9, lnmax = 3,
lmnmaxso= 9, lnmaxso= 3.
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 single precision arithmetic ; gwpc = 4
Unit cell volume ucvol= 7.2578388E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 45
ecut(hartree)= 14.836 => boxcut(ratio)= 2.07203
==== FFT mesh for densities and potentials ====
FFT mesh divisions ........................ 30 30 45
Augmented FFT divisions ................... 31 31 45
FFT algorithm ............................. 112
FFT cache size ............................ 16
FFT parallelization level ................. 0
Number of processors in my FFT group ...... 1
Index of me in my FFT group ............... 0
No of xy planes in R space treated by me .. 0
No of xy planes in G space treated by me .. 0
MPI communicator for FFT .................. 0
Value of ngfft(15:18) ..................... 0 0 0 0
- pspatm: opening atomic psp file
/home/linhui/work/abinit/CrSi2/input/24-Cr_3s.fhi
Cr s/p hamann-type ,d TM type, s orbital is taken as reference
24.00000 14.00000 90610 znucl, zion, pspdat
6 7 2 1 517 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000
rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm: epsatm= 15.91424362
--- l ekb(1:nproj) -->
0 8.786227
2 -1.710636
pspatm: atomic psp has been read and splines computed
- pspatm: opening atomic psp file
/home/linhui/work/abinit/CrSi2/input/14-Si.fhi
Si s/p TM type, p orbital is taken as reference lloc=1
14.00000 4.00000 90610 znucl, zion, pspdat
6 7 2 1 495 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000
rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm: epsatm= 19.79464615
--- l ekb(1:nproj) -->
0 2.384022
2 -1.749129
pspatm: atomic psp has been read and splines computed
==== Info on pseudopotentials ====
Norm-conserving pseudopotentials
Max number of Kleinman-Bylander energies 3
Number of pseudopotentials .. 2
Number of types of atoms .. 2
Calculation without spin-orbit
Nonlocal part applied using Legendre polynomials
Highest angular momentum +1 ....... 3
Max number of (l,n) components .. 3
Max number of (l,m,n) components .. 3
*** Info on the Q-grid used for form factors in spline form ***
Number of q-points for radial functions ffspl .. 3001
Number of q-points for vlspl ................... 3001
vlspl is computed in Reciprocal Space
XC functional for type 1 is 7
XC functional for type 2 is 7
GW calculation type = 27
zcut to avoid poles in chi0 [eV] = 0.100000
testkss : testing Fortran KSS structure file og_DS2_KSS
-----------------------------------------------
KSS abinit double precision form
generated by ABINIT 5.8.3 header version 57
title of file:
Results from ABINIT code
Ab-initio plane waves calculation
number of atomic species 2
number of atoms 9
Highest angular component +1 3
number of symmetry operations 4
number of plane waves 3001
number of irred k-points 21
number of bands 44
number of spinorial components 1
number of spin polarisations 1
number of density components 1
-----------------------------------------------
testkss: reading occupation numbers ...
symatm: atom number 1 is reached starting at atom
1 2 1 2
symatm: atom number 2 is reached starting at atom
2 1 2 1
symatm: atom number 3 is reached starting at atom
3 3 3 3
symatm: atom number 4 is reached starting at atom
4 7 5 6
symatm: atom number 5 is reached starting at atom
5 6 4 7
symatm: atom number 6 is reached starting at atom
6 5 7 4
symatm: atom number 7 is reached starting at atom
7 4 6 5
symatm: atom number 8 is reached starting at atom
8 9 9 8
symatm: atom number 9 is reached starting at atom
9 8 8 9
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 7.2368304 -4.1781860 0.0000000 G(1)= 0.1381820 0.0000000
0.0000000
R(2)= 0.0000000 8.3563720 0.0000000 G(2)= 0.0690910 0.1196692
0.0000000
R(3)= 0.0000000 0.0000000 12.0016554 G(3)= 0.0000000 0.0000000
0.0833218
Unit cell volume ucvol= 7.2578388E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
Time-reversal symmetry is present
1 0 0 0 1 0 0 0 1 0.0000000 0.0000000 0.0000000
1
1 0 0 -1 -1 0 0 0 -1 0.0000000 0.0000000 0.0000000
1
-1 0 0 0 -1 0 0 0 1 0.0000000 0.0000000 0.0000000
1
-1 0 0 1 1 0 0 0 -1 0.0000000 0.0000000 0.0000000
1
Number of points in the IBZ : 21
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 0.06250
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.03125
4) 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.03125
5) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.06250
6) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.03125
7) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.01563
8) 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.03125
9) 2.50000000E-01 0.00000000E+00 2.50000000E-01 0.12500
10) 5.00000000E-01 0.00000000E+00 2.50000000E-01 0.06250
11) 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.06250
12) 2.50000000E-01 2.50000000E-01 2.50000000E-01 0.12500
13) 5.00000000E-01 2.50000000E-01 2.50000000E-01 0.06250
14) 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.03125
15) 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.01563
16) 2.50000000E-01 0.00000000E+00 5.00000000E-01 0.06250
17) 5.00000000E-01 0.00000000E+00 5.00000000E-01 0.03125
18) 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.03125
19) 2.50000000E-01 2.50000000E-01 5.00000000E-01 0.06250
20) 5.00000000E-01 2.50000000E-01 5.00000000E-01 0.03125
21) 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.01563
together with 4 symmetry operations and time-reversal
yields 64 points in the Brillouin Zone (BZ) :
q-points in irreducible wedge (IBZ) 21
q-points [reciprocal lattice units]:
1 0.000000 0.000000 0.000000
2 0.250000 0.000000 0.000000
3 0.500000 0.000000 0.000000
4 0.000000 0.250000 0.000000
5 0.250000 0.250000 0.000000
6 0.500000 0.250000 0.000000
7 0.000000 0.500000 0.000000
8 0.000000 0.000000 0.250000
9 0.250000 0.000000 0.250000
10 0.500000 0.000000 0.250000
11 0.000000 0.250000 0.250000
12 0.250000 0.250000 0.250000
13 0.500000 0.250000 0.250000
14 0.000000 0.500000 0.250000
15 0.000000 0.000000 0.500000
16 0.250000 0.000000 0.500000
17 0.500000 0.000000 0.500000
18 0.000000 0.250000 0.500000
19 0.250000 0.250000 0.500000
20 0.500000 0.250000 0.500000
21 0.000000 0.500000 0.500000
together with the 4 symmetry operations and inversion
have yielded 64 q-points in Brillouin Zone (BZ):
1 0.000 0.000 0.000 0.250 0.000 0.000 0.250 -0.250 0.000
-0.250 0.000 0.000
5 -0.250 0.250 0.000 0.500 0.000 0.000 0.500 -0.500 0.000
0.000 0.250 0.000
9 0.000 -0.250 0.000 0.250 0.250 0.000 0.250 -0.500 0.000
-0.250 -0.250 0.000
13 -0.250 0.500 0.000 0.500 0.250 0.000 -0.500 -0.250 0.000
0.000 0.500 0.000
17 0.000 0.000 0.250 0.000 0.000 -0.250 0.250 0.000 0.250
0.250 -0.250 -0.250
21 -0.250 0.000 0.250 -0.250 0.250 -0.250 -0.250 0.000 -0.250
-0.250 0.250 0.250
25 0.250 0.000 -0.250 0.250 -0.250 0.250 0.500 0.000 0.250
0.500 -0.500 -0.250
29 -0.500 0.000 -0.250 -0.500 0.500 0.250 0.000 0.250 0.250
0.000 -0.250 -0.250
33 0.000 -0.250 0.250 0.000 0.250 -0.250 0.250 0.250 0.250
0.250 -0.500 -0.250
37 -0.250 -0.250 0.250 -0.250 0.500 -0.250 -0.250 -0.250 -0.250
-0.250 0.500 0.250
41 0.250 0.250 -0.250 0.250 -0.500 0.250 0.500 0.250 0.250
0.500 -0.750 -0.250
45 -0.500 -0.250 0.250 -0.500 0.750 -0.250 0.000 0.500 0.250
0.000 -0.500 -0.250
49 0.000 0.000 0.500 0.250 0.000 0.500 0.250 -0.250 -0.500
-0.250 0.000 0.500
53 -0.250 0.250 -0.500 0.500 0.000 0.500 0.500 -0.500 -0.500
0.000 0.250 0.500
57 0.000 -0.250 -0.500 0.250 0.250 0.500 0.250 -0.500 -0.500
-0.250 -0.250 0.500
61 -0.250 0.500 -0.500 0.500 0.250 0.500 -0.500 -0.250 0.500
0.000 0.500 0.500
Number of points in the IBZ : 21
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 0.06250
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.03125
4) 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.03125
5) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.06250
6) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.03125
7) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.01563
8) 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.03125
9) 2.50000000E-01 0.00000000E+00 2.50000000E-01 0.12500
10) 5.00000000E-01 0.00000000E+00 2.50000000E-01 0.06250
11) 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.06250
12) 2.50000000E-01 2.50000000E-01 2.50000000E-01 0.12500
13) 5.00000000E-01 2.50000000E-01 2.50000000E-01 0.06250
14) 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.03125
15) 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.01563
16) 2.50000000E-01 0.00000000E+00 5.00000000E-01 0.06250
17) 5.00000000E-01 0.00000000E+00 5.00000000E-01 0.03125
18) 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.03125
19) 2.50000000E-01 2.50000000E-01 5.00000000E-01 0.06250
20) 5.00000000E-01 2.50000000E-01 5.00000000E-01 0.03125
21) 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.01563
together with 4 symmetry operations and time-reversal
yields 64 points in the Brillouin Zone (BZ) :
optimal value for ng0sh = 1 2 1
symkpt : found identity, with number 1
symkpt : found identity, with number 1
symkpt : found identity, with number 1
symkpt : found identity, with number 1
symkpt : found identity, with number 1
symkpt : found identity, with number 1
symkpt : found identity, with number 1
symkpt : found identity, with number 1
symkpt : found identity, with number 1
symkpt : found identity, with number 1
symkpt : found identity, with number 1
symkpt : found identity, with number 1
symkpt : found identity, with number 1
setmesh: npwwfn = 2019; Max (m1,m2,m3) = 7 7 10
npweps/npwsigx= 1091; Max (mm1,mm2,mm3)= 6 7 9
mG0 added = 1 2 1
calculated ecutwfn = 14.836 [Ha]
calculated ecutsigx/ecuteps = 9.971 [Ha]
using method = 2 with ecuteff = 49.133 [Ha]
finding a FFT mesh compatible with all the symmetries
setmesh: divisor mesh 1 1 1
setmesh: FFT mesh size selected = 24x 24x 40
total number of points = 23040
==== Info on the G-sphere ====
Number of G vectors ... 1091
Number of shells ...... 82
Time reversal symmetry is used
Shell Tot no. of Gs Cutoff [Ha]
1 1 0.000
2 3 0.137
3 9 0.377
4 21 0.514
5 23 0.548
6 35 0.925
7 41 1.131
8 43 1.233
9 55 1.268
10 61 1.508
11 73 1.610
12 85 1.645
13 97 1.679
14 109 2.056
15 111 2.193
16 123 2.364
17 135 2.570
18 147 2.638
19 159 2.741
20 183 2.775
21 207 3.187
22 219 3.323
23 225 3.392
24 227 3.426
25 239 3.529
26 251 3.700
27 263 3.803
28 287 3.872
29 299 3.940
30 305 4.523
31 317 4.557
32 329 4.626
33 341 4.660
34 365 4.831
35 377 4.900
36 379 4.933
37 391 4.934
38 415 5.037
39 427 5.071
40 439 5.310
41 463 5.448
42 475 5.585
43 487 5.756
44 493 6.030
45 505 6.064
46 529 6.064
47 553 6.133
48 565 6.168
49 577 6.441
50 589 6.579
51 591 6.715
52 603 6.716
53 615 6.818
54 627 7.092
55 651 7.092
56 663 7.161
57 675 7.264
58 699 7.298
59 723 7.572
60 747 7.709
61 759 7.846
62 771 7.915
63 783 7.949
64 807 8.052
65 819 8.223
66 831 8.223
67 843 8.326
68 867 8.326
69 891 8.395
70 915 8.463
71 917 8.771
72 929 9.147
73 953 9.148
74 977 9.353
75 1001 9.354
76 1007 9.423
77 1019 9.456
78 1031 9.456
79 1043 9.560
80 1067 9.833
81 1079 9.901
82 1091 9.971
==== Info on the G-sphere ====
Number of G vectors ... 2019
Number of shells ...... 139
Time reversal symmetry is used
Shell Tot no. of Gs Cutoff [Ha]
1 1 0.000
2 3 0.137
3 9 0.377
4 21 0.514
5 23 0.548
6 35 0.925
7 41 1.131
8 43 1.233
9 55 1.268
10 61 1.508
11 73 1.610
12 85 1.645
13 97 1.679
14 109 2.056
15 111 2.193
16 123 2.364
17 135 2.570
18 147 2.638
19 159 2.741
20 183 2.775
21 207 3.187
22 219 3.323
23 225 3.392
24 227 3.426
25 239 3.529
26 251 3.700
27 263 3.803
28 287 3.872
29 299 3.940
30 305 4.523
31 317 4.557
32 329 4.626
33 341 4.660
34 365 4.831
35 377 4.900
36 379 4.933
37 391 4.934
38 415 5.037
39 427 5.071
40 439 5.310
41 463 5.448
42 475 5.585
43 487 5.756
44 493 6.030
45 505 6.064
46 529 6.064
47 553 6.133
48 565 6.168
49 577 6.441
50 589 6.579
51 591 6.715
52 603 6.716
53 615 6.818
54 627 7.092
55 651 7.092
56 663 7.161
57 675 7.264
58 699 7.298
59 723 7.572
60 747 7.709
61 759 7.846
62 771 7.915
63 783 7.949
64 807 8.052
65 819 8.223
66 831 8.223
67 843 8.326
68 867 8.326
69 891 8.395
70 915 8.463
71 917 8.771
72 929 9.147
73 953 9.148
74 977 9.353
75 1001 9.354
76 1007 9.423
77 1019 9.456
78 1031 9.456
79 1043 9.560
80 1067 9.833
81 1079 9.901
82 1091 9.971
83 1103 10.107
84 1127 10.108
85 1133 10.176
86 1145 10.278
87 1157 10.313
88 1169 10.553
89 1193 10.587
90 1205 10.656
91 1229 10.690
92 1241 10.725
93 1253 10.964
94 1255 11.100
95 1279 11.102
96 1291 11.238
97 1315 11.341
98 1339 11.409
99 1351 11.410
100 1363 11.477
101 1387 11.615
102 1399 11.615
103 1411 11.684
104 1435 11.787
105 1459 11.821
106 1483 12.095
107 1495 12.163
108 1507 12.231
109 1531 12.232
110 1543 12.369
111 1555 12.608
112 1567 12.745
113 1591 12.746
114 1615 12.848
115 1627 12.849
116 1651 12.917
117 1663 13.293
118 1669 13.569
119 1681 13.602
120 1705 13.670
121 1707 13.704
122 1719 13.706
123 1743 13.739
124 1767 13.876
125 1791 13.877
126 1803 13.946
127 1827 13.979
128 1839 14.081
129 1863 14.083
130 1875 14.117
131 1887 14.356
132 1899 14.492
133 1923 14.494
134 1947 14.630
135 1959 14.699
136 1971 14.801
137 1983 14.802
138 1995 14.835
139 2019 14.836
setup_coulombian : cutoff-mode = CRYSTAL
q-points for optical limit: 1
1) 0.000010 0.000020 0.000030
================================================================================
- hdr_check: checking restart file header for consistency -
current calculation restart file
------------------- ------------
calculation expects a screening | input file contains a screening
. ABINIT code version 5.8.3 | ABINIT code version 5.8.3
. date 20090806 bantot 924 natom 9 | date 20090806 bantot 924 natom
9
nkpt 21 nsym 4 ngfft 30, 30, 45 | nkpt 21 nsym 4 ngfft 45, 45,
60
ntypat 2 ecut_eff 14.8363705 | ntypat 2 ecut_eff 30.0000000
usepaw 0 | usepaw 0
usewvl 0 | usewvl 0
rprimd: | rprimd:
7.2368304 -4.1781860 0.0000000 | 7.2368304 -4.1781860
0.0000000
0.0000000 8.3563720 0.0000000 | 0.0000000 8.3563720
0.0000000
0.0000000 0.0000000 12.0016554 | 0.0000000 0.0000000
12.0016554
hdr_check: WARNING -
input ecut_eff= 14.836371 /= disk file ecut_eff= 30.000000.
nband: | nband:
44 44 44 44 44 44 44 44 44 | 44 44 44 44 44 44 44 44
44
44 44 44 44 44 44 44 44 44 | 44 44 44 44 44 44 44 44
44
44 44 44 | 44 44 44
symafm: | symafm:
1 1 1 1 | 1 1 1 1
symrel: | symrel:
1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
1 0 0 -1 -1 0 0 0 -1 | 1 0 0 -1 -1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-1 0 0 1 1 0 0 0 -1 | -1 0 0 1 1 0 0 0 -1
typat: | typat:
1 1 1 2 2 2 2 2 2 | 1 1 1 2 2 2 2 2 2
so_psp : | so_psp :
1 1 | 1 1
istwfk: | istwfk:
1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1
1
1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1
kpt: | kpt:
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.2500000 0.0000000 0.0000000 | 0.2500000 0.0000000
0.0000000
0.5000000 0.0000000 0.0000000 | 0.5000000 0.0000000
0.0000000
0.0000000 0.2500000 0.0000000 | 0.0000000 0.2500000
0.0000000
0.2500000 0.2500000 0.0000000 | 0.2500000 0.2500000
0.0000000
wtk: | wtk:
0.016 0.062 0.031 0.031 0.062 | 0.016 0.062 0.031 0.031 0.062
occ: | occ:
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0
2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 | 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0
0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 | 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
2.0
tnons: | tnons:
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
znucl: | znucl:
24.00 14.00 | 24.00 14.00
pseudopotential atom type 1: | pseudopotential atom type 1:
pspso 0 pspxc 7 | pspso 0 pspxc 7
pspdat 90610 pspcod 6 zion 14.0 | pspdat 90610 pspcod 6 zion
14.0
pseudopotential atom type 2: | pseudopotential atom type 2:
pspso 0 pspxc 7 | pspso 0 pspxc 7
pspdat 90610 pspcod 6 zion 4.0 | pspdat 90610 pspcod 6 zion
4.0
xred: | xred:
-0.5000000 -0.5000000 -0.1666667 | -0.5000000 -0.5000000
-0.1666667
0.0000000 -0.5000000 0.1666667 | 0.0000000 -0.5000000
0.1666667
-0.5000000 0.0000000 -0.5000000 | -0.5000000 0.0000000
-0.5000000
0.3333333 0.1666667 0.1666667 | 0.3333333 0.1666667
0.1666667
-0.3333333 -0.1666667 0.1666667 | -0.3333333 -0.1666667
0.1666667
-0.1666667 0.1666667 -0.1666667 | -0.1666667 0.1666667
-0.1666667
0.1666667 -0.1666667 -0.1666667 | 0.1666667 -0.1666667
-0.1666667
0.1666667 0.3333333 -0.5000000 | 0.1666667 0.3333333
-0.5000000
-0.1666667 -0.3333333 -0.5000000 | -0.1666667 -0.3333333
-0.5000000
================================================================================
==== FFT mesh for oscillator strengths ====
FFT mesh divisions ........................ 24 24 40
Augmented FFT divisions ................... 25 25 40
FFT algorithm ............................. 112
FFT cache size ............................ 16
FFT parallelization level ................. 0
Number of processors in my FFT group ...... 1
Index of me in my FFT group ............... 0
No of xy planes in R space treated by me .. 0
No of xy planes in G space treated by me .. 0
MPI communicator for FFT .................. 0
Value of ngfft(15:18) ..................... 0 0 0 0
top of valence [eV] 9.06
bottom of conduction [eV] 9.35
Fermi energy [eV] 9.21
-P-0000
-P-0000 screening : taking advantage of time-reversal symmetry
-P-0000 Maximum band index for partially occupied states nbvw = 33
-P-0000 Remaining bands to be divided among processors nbcw = 11
-P-0000 Number of bands treated by each node ~ 0
loop over bands done in parallel (assuming time reversal!)
-P-0000 treating 1 bands from 1 up to 1 by node 0
-P-0000 Memory required for wfg= 0.3 [Mb]
m_wfs.F90:172:COMMENT
Wavefunctions in real space are NOT stored in memory!
-P-0000 Memory required for wfg= 10.7 [Mb]
m_wfs.F90:172:COMMENT
Wavefunctions in real space are NOT stored in memory!
rdkss : taking advantage of time reversal symmetry
occupied and unoccupied states stored in two different arrays
rdkss : reading Fortran Kohn-Sham structure file og_DS2_KSS
Kohn Sham Structure double precision file
===============================================================================
ECHO of the ABINIT file header
First record :
.codvsn,headform,fform = 5.8.3 57 502
Second record :
bantot,intxc,ixc,natom = 924 0 7 9
ngfft(1:3),nkpt = 45 45 60 21
nspden,nspinor = 1 1
nsppol,nsym,npsp,ntypat = 1 4 2 2
occopt,pertcase,usepaw = 1 0 0
ecut,ecutdg,ecutsm = 3.0000000000E+01 3.0000000000E+01
0.0000000000E+00
ecut_eff = 3.0000000000E+01
qptn(1:3) = 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00
rprimd(1:3,1) = 7.2368304354E+00 -4.1781860000E+00
0.0000000000E+00
rprimd(1:3,2) = 0.0000000000E+00 8.3563720000E+00
0.0000000000E+00
rprimd(1:3,3) = 0.0000000000E+00 0.0000000000E+00
1.2001655445E+01
stmbias,tphysel,tsmear = 0.0000000000E+00 0.0000000000E+00
4.0000000000E-02
Third record :
istwfk= 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1
nband = 44 44 44 44 44 44 44 44 44 44 44 44
44 44 44 44 44 44 44 44 44
npwarr= 3001 3001 3001 3001 3001 3001 3001 3001 3001 3001
3001 3001 3001 3001 3001 3001 3001 3001 3001 3001
3001
so_psp= 1 1
symafm=
1 1 1 1
symrel=
1 0 0 0 1 0 0 0 1 1 0 0 -1 -1 0 0
0 -1
-1 0 0 0 -1 0 0 0 1 -1 0 0 1 1 0 0
0 -1
type = 1 1 1 2 2 2 2 2 2
kptns = (max 50 k-points will be written)
0.000000E+00 0.000000E+00 0.000000E+00
2.500000E-01 0.000000E+00 0.000000E+00
5.000000E-01 0.000000E+00 0.000000E+00
0.000000E+00 2.500000E-01 0.000000E+00
2.500000E-01 2.500000E-01 0.000000E+00
5.000000E-01 2.500000E-01 0.000000E+00
0.000000E+00 5.000000E-01 0.000000E+00
0.000000E+00 0.000000E+00 2.500000E-01
2.500000E-01 0.000000E+00 2.500000E-01
5.000000E-01 0.000000E+00 2.500000E-01
0.000000E+00 2.500000E-01 2.500000E-01
2.500000E-01 2.500000E-01 2.500000E-01
5.000000E-01 2.500000E-01 2.500000E-01
0.000000E+00 5.000000E-01 2.500000E-01
0.000000E+00 0.000000E+00 5.000000E-01
2.500000E-01 0.000000E+00 5.000000E-01
5.000000E-01 0.000000E+00 5.000000E-01
0.000000E+00 2.500000E-01 5.000000E-01
2.500000E-01 2.500000E-01 5.000000E-01
5.000000E-01 2.500000E-01 5.000000E-01
0.000000E+00 5.000000E-01 5.000000E-01
wtk =
0.02 0.06 0.03 0.03 0.06 0.03 0.02 0.03 0.12 0.06
0.06 0.12 0.06 0.03 0.02 0.06 0.03 0.03 0.06 0.03
0.02
occ =
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
tnons =
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
znucl= 24.00 14.00
Pseudopotential info :
title=Cr s/p hamann-type ,d TM type, s orbital is taken as reference
znuclpsp= 24.00, zionpsp= 14.00, pspso= 0, pspdat= 90610, pspcod= 6,
pspxc= 7
lmnmax = 3
title=Si s/p TM type, p orbital is taken as reference lloc=1
znuclpsp= 14.00, zionpsp= 4.00, pspso= 0, pspdat= 90610, pspcod= 6,
pspxc= 7
lmnmax = 3
Last record :
residm,etot,fermie= 2.380293E-12 -2.760711251845E+02 0.000000E+00
xred =
-5.000000E-01 -5.000000E-01 -1.666667E-01
0.000000E+00 -5.000000E-01 1.666667E-01
-5.000000E-01 0.000000E+00 -5.000000E-01
3.333333E-01 1.666667E-01 1.666667E-01
-3.333333E-01 -1.666667E-01 1.666667E-01
-1.666667E-01 1.666667E-01 -1.666667E-01
1.666667E-01 -1.666667E-01 -1.666667E-01
1.666667E-01 3.333333E-01 -5.000000E-01
-1.666667E-01 -3.333333E-01 -5.000000E-01
End the ECHO of the ABINIT file header
===============================================================================
Results from ABINIT code
Ab-initio plane waves calculation
number of electrons 66.00
number of symmetries without inversion 4
number of bands 44
number of plane waves 3001
number of shells 762
maximum angular momentum for PSPs+1 3
Rotations Translations
1 0 0 0 1 0 0 0 1 0.0000000 0.0000000 0.0000000
1 0 0 -1 -1 0 0 0 -1 0.0000000 0.0000000 0.0000000
-1 0 0 0 -1 0 0 0 1 0.0000000 0.0000000 0.0000000
-1 0 0 1 1 0 0 0 -1 0.0000000 0.0000000 0.0000000
shell limit G-vectors [reduced coordinates]
k eigenvalues [eV]
test on the normalization of the wavefunctions
min sum_G |a(n,k,G)| = 0.987030
max sum_G |a(n,k,G)| = 0.999876
test on the orthogonalization of the wavefunctions
min sum_G a(n,k,G)* a(n",k,G) = *********
max sum_G a(n,k,G)* a(n",k,G) = 0.000000
rdkss : COMMENT -
Note that the test on the orthogonalization is not complete
since bands are spread among different processors
CHECK -1 45
WARNING Dtset%mgfftf /= mgfftf
rdqps: reading QP wavefunctions of the previous step
looking for file ig_DS3_QPS
file not found, 1st iteration initialized with KS eigenelements
top of valence [eV] 9.06
bottom of conduction [eV] 9.35
Fermi energy [eV] 9.21
calc_density : using fine FFT grid 30 30 45
planewave contribution to nelect: 65.8221
Number of electrons calculated from density = 65.8221; Expected = 66.0000
average of density, n = 0.090691
r_s = 1.3808
omega_plasma = 29.0495 [eV]
Total charge density [el/Bohr^3]
, Maximum= 1.6767E+00 at reduced coord. 0.5000 0.5000 0.7778
, Minimum= 6.2026E-03 at reduced coord. 0.1667 0.3333 0.4889
ewald : nr and ng are 3 and 23
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
-P-0000 ==== Content of the Wfs datatype ====
-P-0000 Number of irreducible k-points ........ 21
-P-0000 Number of spinorial components ........ 1
-P-0000 Number of spin-density components ..... 1
-P-0000 Number of spin polarizations .......... 1
-P-0000 Number of reciprocal lattice vectors .. 2019
-P-0000 Memory storage option (gwmem) ......... 0
-P-0000 Total number of FFT points ....... .... 23040
-P-0000 Number of FFT points treated by me .... 23040
-P-0000 Parallelism over k-b-g (paral_kgb) .... 0
-P-0000 min and Max band index stored by me ... 1 1
-P-0000
-P-0000 ==== FFT mesh for wavefunctions ====
-P-0000 FFT mesh divisions ........................ 24 24 40
-P-0000 Augmented FFT divisions ................... 25 25 40
-P-0000 FFT algorithm ............................. 112
-P-0000 FFT cache size ............................ 16
-P-0000 FFT parallelization level ................. 0
-P-0000 Number of processors in my FFT group ...... 1
-P-0000 Index of me in my FFT group ............... 0
-P-0000 No of xy planes in R space treated by me .. 0
-P-0000 No of xy planes in G space treated by me .. 0
-P-0000 MPI communicator for FFT .................. 0
-P-0000 Value of ngfft(15:18) ..................... 0 0 0 0
-P-0000 ==== Content of the Wfs datatype ====
-P-0000 Number of irreducible k-points ........ 21
-P-0000 Number of spinorial components ........ 1
-P-0000 Number of spin-density components ..... 1
-P-0000 Number of spin polarizations .......... 1
-P-0000 Number of reciprocal lattice vectors .. 2019
-P-0000 Memory storage option (gwmem) ......... 0
-P-0000 Total number of FFT points ....... .... 23040
-P-0000 Number of FFT points treated by me .... 23040
-P-0000 Parallelism over k-b-g (paral_kgb) .... 0
-P-0000 min and Max band index stored by me ... 1 33
-P-0000
-P-0000 ==== FFT mesh for wavefunctions ====
-P-0000 FFT mesh divisions ........................ 24 24 40
-P-0000 Augmented FFT divisions ................... 25 25 40
-P-0000 FFT algorithm ............................. 112
-P-0000 FFT cache size ............................ 16
-P-0000 FFT parallelization level ................. 0
-P-0000 Number of processors in my FFT group ...... 1
-P-0000 Index of me in my FFT group ............... 0
-P-0000 No of xy planes in R space treated by me .. 0
-P-0000 No of xy planes in G space treated by me .. 0
-P-0000 MPI communicator for FFT .................. 0
-P-0000 Value of ngfft(15:18) ..................... 0 0 0 0
--------------------------------------------------------------------------------
q-point number 1 q = ( 0.000000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
limit q->0, including term <n,k|[Vnl,iqr]|n"k>
Use the completeness correction with energy 43.89 [eV]
Q-points for long-wavelength limit. # 1
1) 0.000010 0.000020 0.000030
Use spectral method for the imaginary part = 0
Use symmetries to sum only over the IBZ_q = 0
Using faster algorithm based on time reversal symmetry.
Valence states in real and reciprocal space are supposed to be in memory.
Calculating chi0(q=(0,0,0),omega,G,G")
Calculation status ( 64 to be completed) :
-P-0000 ik = 1 / 64 is = 1 done by processor 0
-P-0000 ik = 2 / 64 is = 1 done by processor 0
-P-0000 ik = 3 / 64 is = 1 done by processor 0
-P-0000 ik = 4 / 64 is = 1 done by processor 0
-P-0000 ik = 5 / 64 is = 1 done by processor 0
-P-0000 ik = 6 / 64 is = 1 done by processor 0
-P-0000 ik = 7 / 64 is = 1 done by processor 0
-P-0000 ik = 8 / 64 is = 1 done by processor 0
-P-0000 ik = 9 / 64 is = 1 done by processor 0
-P-0000 ik = 10 / 64 is = 1 done by processor 0
-P-0000 ik = 11 / 64 is = 1 done by processor 0
-P-0000 ik = 12 / 64 is = 1 done by processor 0
-P-0000 ik = 13 / 64 is = 1 done by processor 0
-P-0000 ik = 14 / 64 is = 1 done by processor 0
-P-0000 ik = 15 / 64 is = 1 done by processor 0
-P-0000 ik = 16 / 64 is = 1 done by processor 0
-P-0000 ik = 17 / 64 is = 1 done by processor 0
-P-0000 ik = 18 / 64 is = 1 done by processor 0
-P-0000 ik = 19 / 64 is = 1 done by processor 0
-P-0000 ik = 20 / 64 is = 1 done by processor 0
-P-0000 ik = 21 / 64 is = 1 done by processor 0
-P-0000 ik = 22 / 64 is = 1 done by processor 0
-P-0000 ik = 23 / 64 is = 1 done by processor 0
-P-0000 ik = 24 / 64 is = 1 done by processor 0
-P-0000 ik = 25 / 64 is = 1 done by processor 0
-P-0000 ik = 26 / 64 is = 1 done by processor 0
-P-0000 ik = 27 / 64 is = 1 done by processor 0
-P-0000 ik = 28 / 64 is = 1 done by processor 0
-P-0000 ik = 29 / 64 is = 1 done by processor 0
-P-0000 ik = 30 / 64 is = 1 done by processor 0
-P-0000 ik = 31 / 64 is = 1 done by processor 0
-P-0000 ik = 32 / 64 is = 1 done by processor 0
-P-0000 ik = 33 / 64 is = 1 done by processor 0
-P-0000 ik = 34 / 64 is = 1 done by processor 0
-P-0000 ik = 35 / 64 is = 1 done by processor 0
-P-0000 ik = 36 / 64 is = 1 done by processor 0
-P-0000 ik = 37 / 64 is = 1 done by processor 0
-P-0000 ik = 38 / 64 is = 1 done by processor 0
-P-0000 ik = 39 / 64 is = 1 done by processor 0
-P-0000 ik = 40 / 64 is = 1 done by processor 0
-P-0000 ik = 41 / 64 is = 1 done by processor 0
-P-0000 ik = 42 / 64 is = 1 done by processor 0
-P-0000 ik = 43 / 64 is = 1 done by processor 0
-P-0000 ik = 44 / 64 is = 1 done by processor 0
-P-0000 ik = 45 / 64 is = 1 done by processor 0
-P-0000 ik = 46 / 64 is = 1 done by processor 0
-P-0000 ik = 47 / 64 is = 1 done by processor 0
-P-0000 ik = 48 / 64 is = 1 done by processor 0
-P-0000 ik = 49 / 64 is = 1 done by processor 0
-P-0000 ik = 50 / 64 is = 1 done by processor 0
-P-0000 ik = 51 / 64 is = 1 done by processor 0
-P-0000 ik = 52 / 64 is = 1 done by processor 0
-P-0000 ik = 53 / 64 is = 1 done by processor 0
-P-0000 ik = 54 / 64 is = 1 done by processor 0
-P-0000 ik = 55 / 64 is = 1 done by processor 0
-P-0000 ik = 56 / 64 is = 1 done by processor 0
-P-0000 ik = 57 / 64 is = 1 done by processor 0
-P-0000 ik = 58 / 64 is = 1 done by processor 0
-P-0000 ik = 59 / 64 is = 1 done by processor 0
-P-0000 ik = 60 / 64 is = 1 done by processor 0
-P-0000 ik = 61 / 64 is = 1 done by processor 0
-P-0000 ik = 62 / 64 is = 1 done by processor 0
-P-0000 ik = 63 / 64 is = 1 done by processor 0
-P-0000 ik = 64 / 64 is = 1 done by processor 0
-P-0000 leave_test : synchronization done...
-P-0000 leave_test : synchronization done...
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
chi0(q = 1, omega = 1, G,G')
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 0.000-105.301 -0.053 38.515 38.510 -19.255 -19.265 -19.253 -19.267
0.000 0.000 -0.026 0.007 0.006 33.307 -33.282 33.313 -33.285
3 0.000 -0.053-105.370 38.506 38.511 -19.259 -19.248 -19.262 -19.246
0.000 0.026 0.000 0.006 0.008 -33.277 33.298 -33.281 33.305
4 0.000 38.515 38.506-103.763 -52.715 22.914 23.227 23.219 22.917
0.000 -0.007 -0.006 0.000 -0.002 0.009 -0.003 0.007 0.017
5 0.000 38.510 38.511 -52.715-103.766 23.217 22.917 22.915 23.229
0.000 -0.006 -0.008 0.002 0.000 -0.002 0.012 0.013 0.002
6 0.000 -19.255 -19.259 22.914 23.217-103.706 22.816 -52.624 23.104
0.000 -33.307 33.277 -0.009 0.002 0.000 -0.004 -0.002 0.011
7 0.000 -19.265 -19.248 23.227 22.917 22.816-103.709 23.104 -52.638
0.000 33.282 -33.298 0.003 -0.012 0.004 0.000 0.012 -0.001
8 0.000 -19.253 -19.262 23.219 22.915 -52.624 23.104-103.717 22.824
0.000 -33.313 33.281 -0.007 -0.013 0.002 -0.012 0.000 -0.004
9 0.000 -19.267 -19.246 22.917 23.229 23.104 -52.638 22.824-103.720
0.000 33.285 -33.305 -0.017 -0.002 -0.011 0.001 0.004 0.000
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Symmetrical epsilon(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 31.349 -0.017 0.012 -0.135 0.143 -0.106 0.025 0.116 -0.029
0.000 0.006 -0.007 -0.002 -0.002 0.010 -0.009 0.009 -0.008
2 -0.017 7.652 0.003 -1.467 -1.467 0.733 0.734 0.733 0.734
-0.006 0.000 0.002 0.000 0.000 -1.269 1.268 -1.269 1.268
3 0.012 0.003 7.656 -1.467 -1.467 0.734 0.733 0.734 0.733
0.007 -0.002 0.000 0.000 0.000 1.268 -1.268 1.268 -1.269
4 -0.135 -1.467 -1.467 3.383 1.211 -0.526 -0.533 -0.533 -0.526
0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
5 0.143 -1.467 -1.467 1.211 3.383 -0.533 -0.526 -0.526 -0.534
0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
6 -0.106 0.733 0.734 -0.526 -0.533 3.382 -0.524 1.209 -0.531
-0.010 1.269 -1.268 0.000 0.000 0.000 0.000 0.000 0.000
7 0.025 0.734 0.733 -0.533 -0.526 -0.524 3.382 -0.531 1.209
0.009 -1.268 1.268 0.000 0.000 0.000 0.000 0.000 0.000
8 0.116 0.733 0.734 -0.533 -0.526 1.209 -0.531 3.382 -0.524
-0.009 1.269 -1.268 0.000 0.000 0.000 0.000 0.000 0.000
9 -0.029 0.734 0.733 -0.526 -0.534 -0.531 1.209 -0.524 3.382
0.008 -1.268 1.269 0.000 0.000 0.000 0.000 0.000 0.000
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Analyzing long wavelength limit for several q
Symmetrical epsilon^-1(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.034 0.000 0.000 0.002 -0.002 0.002 0.000 -0.002 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
2 0.000 0.236 0.000 0.020 0.020 -0.010 -0.010 -0.010 -0.010
0.000 0.000 0.000 0.000 0.000 0.017 -0.017 0.017 -0.017
3 0.000 0.000 0.236 0.020 0.020 -0.010 -0.010 -0.010 -0.010
0.000 0.000 0.000 0.000 0.000 -0.017 0.017 -0.017 0.017
4 0.002 0.020 0.020 0.436 -0.037 0.013 0.017 0.017 0.013
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
5 -0.002 0.020 0.020 -0.037 0.436 0.017 0.013 0.013 0.017
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
6 0.002 -0.010 -0.010 0.013 0.017 0.436 0.013 -0.037 0.017
0.000 -0.017 0.017 0.000 0.000 0.000 0.000 0.000 0.000
7 0.000 -0.010 -0.010 0.017 0.013 0.013 0.436 0.017 -0.037
0.000 0.017 -0.017 0.000 0.000 0.000 0.000 0.000 0.000
8 -0.002 -0.010 -0.010 0.017 0.013 -0.037 0.017 0.436 0.013
0.000 -0.017 0.017 0.000 0.000 0.000 0.000 0.000 0.000
9 0.000 -0.010 -0.010 0.013 0.017 0.017 -0.037 0.013 0.436
0.000 0.017 -0.017 0.000 0.000 0.000 0.000 0.000 0.000
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 29.8023
dielectric constant without local fields = 31.3490
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 :
96.83 [%]
--------------------------------------------------------------------------------
q-point number 2 q = ( 0.250000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
use the completeness correction with the energy 43.89 [eV]
Use spectral method for the imaginary part = 0
Use symmetries to sum only over the IBZ_q = 0
Using faster algorithm based on time reversal symmetry.
Valence states in real and reciprocal space are supposed to be in memory.
Calculating chi0(q,omega,G,G")
Calculation status : 64 to be completed
-P-0000 ik = 1 / 64 is = 1 done by processor 0
-P-0000 ik = 2 / 64 is = 1 done by processor 0
-P-0000 ik = 3 / 64 is = 1 done by processor 0
-P-0000 ik = 4 / 64 is = 1 done by processor 0
-P-0000 ik = 5 / 64 is = 1 done by processor 0
-P-0000 ik = 6 / 64 is = 1 done by processor 0
-P-0000 ik = 7 / 64 is = 1 done by processor 0
-P-0000 ik = 8 / 64 is = 1 done by processor 0
-P-0000 ik = 9 / 64 is = 1 done by processor 0
-P-0000 ik = 10 / 64 is = 1 done by processor 0
-P-0000 ik = 11 / 64 is = 1 done by processor 0
-P-0000 ik = 12 / 64 is = 1 done by processor 0
-P-0000 ik = 13 / 64 is = 1 done by processor 0
-P-0000 ik = 14 / 64 is = 1 done by processor 0
-P-0000 ik = 15 / 64 is = 1 done by processor 0
-P-0000 ik = 16 / 64 is = 1 done by processor 0
-P-0000 ik = 17 / 64 is = 1 done by processor 0
-P-0000 ik = 18 / 64 is = 1 done by processor 0
-P-0000 ik = 19 / 64 is = 1 done by processor 0
-P-0000 ik = 20 / 64 is = 1 done by processor 0
-P-0000 ik = 21 / 64 is = 1 done by processor 0
-P-0000 ik = 22 / 64 is = 1 done by processor 0
-P-0000 ik = 23 / 64 is = 1 done by processor 0
-P-0000 ik = 24 / 64 is = 1 done by processor 0
-P-0000 ik = 25 / 64 is = 1 done by processor 0
-P-0000 ik = 26 / 64 is = 1 done by processor 0
-P-0000 ik = 27 / 64 is = 1 done by processor 0
-P-0000 ik = 28 / 64 is = 1 done by processor 0
-P-0000 ik = 29 / 64 is = 1 done by processor 0
-P-0000 ik = 30 / 64 is = 1 done by processor 0
-P-0000 ik = 31 / 64 is = 1 done by processor 0
-P-0000 ik = 32 / 64 is = 1 done by processor 0
-P-0000 ik = 33 / 64 is = 1 done by processor 0
-P-0000 ik = 34 / 64 is = 1 done by processor 0
-P-0000 ik = 35 / 64 is = 1 done by processor 0
-P-0000 ik = 36 / 64 is = 1 done by processor 0
-P-0000 ik = 37 / 64 is = 1 done by processor 0
-P-0000 ik = 38 / 64 is = 1 done by processor 0
-P-0000 ik = 39 / 64 is = 1 done by processor 0
-P-0000 ik = 40 / 64 is = 1 done by processor 0
-P-0000 ik = 41 / 64 is = 1 done by processor 0
-P-0000 ik = 42 / 64 is = 1 done by processor 0
-P-0000 ik = 43 / 64 is = 1 done by processor 0
-P-0000 ik = 44 / 64 is = 1 done by processor 0
-P-0000 ik = 45 / 64 is = 1 done by processor 0
-P-0000 ik = 46 / 64 is = 1 done by processor 0
-P-0000 ik = 47 / 64 is = 1 done by processor 0
-P-0000 ik = 48 / 64 is = 1 done by processor 0
-P-0000 ik = 49 / 64 is = 1 done by processor 0
-P-0000 ik = 50 / 64 is = 1 done by processor 0
-P-0000 ik = 51 / 64 is = 1 done by processor 0
-P-0000 ik = 52 / 64 is = 1 done by processor 0
-P-0000 ik = 53 / 64 is = 1 done by processor 0
-P-0000 ik = 54 / 64 is = 1 done by processor 0
-P-0000 ik = 55 / 64 is = 1 done by processor 0
-P-0000 ik = 56 / 64 is = 1 done by processor 0
-P-0000 ik = 57 / 64 is = 1 done by processor 0
-P-0000 ik = 58 / 64 is = 1 done by processor 0
-P-0000 ik = 59 / 64 is = 1 done by processor 0
-P-0000 ik = 60 / 64 is = 1 done by processor 0
-P-0000 ik = 61 / 64 is = 1 done by processor 0
-P-0000 ik = 62 / 64 is = 1 done by processor 0
-P-0000 ik = 63 / 64 is = 1 done by processor 0
-P-0000 ik = 64 / 64 is = 1 done by processor 0
-P-0000 leave_test : synchronization done...
-P-0000 leave_test : synchronization done...
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
chi0(q = 2, omega = 1, G,G')
1 2 3 4 5 6 7 8 9
1 -54.635 0.488 0.469 10.114 9.472 9.840 10.130 8.845 9.506
0.000 0.819 -0.812 -0.001 -0.012 -0.009 0.019 -0.009 0.009
2 0.488-101.980 0.936 34.919 36.742 -17.367 -16.852 -19.282 -17.555
-0.819 0.000 1.689 -0.695 -0.930 30.057 -30.556 33.366 -32.235
3 0.469 0.936-102.014 34.919 36.727 -17.367 -16.841 -19.292 -17.538
0.812 -1.689 0.000 0.712 0.956 -30.023 30.582 -33.342 32.239
4 10.114 34.919 34.919-100.230 -50.906 18.443 17.707 21.318 18.638
0.001 0.695 -0.712 0.000 -0.006 0.004 0.006 0.007 0.017
5 9.472 36.742 36.727 -50.906-104.842 19.869 18.629 22.438 20.361
0.012 0.930 -0.956 0.006 0.000 -0.007 0.007 0.010 0.001
6 9.840 -17.367 -17.367 18.443 19.869 -98.147 18.378 -50.912 19.778
0.009 -30.057 30.023 -0.004 0.007 0.000 -0.006 -0.002 0.004
7 10.130 -16.852 -16.841 17.707 18.629 18.378-100.187 21.225 -50.854
-0.019 30.556 -30.582 -0.006 -0.007 0.006 0.000 0.010 -0.009
8 8.845 -19.282 -19.292 21.318 22.438 -50.912 21.225-107.347 22.337
0.009 -33.366 33.342 -0.007 -0.010 0.002 -0.010 0.000 0.000
9 9.506 -17.555 -17.538 18.638 20.361 19.778 -50.854 22.337-104.818
-0.009 32.235 -32.239 -0.017 -0.001 -0.004 0.009 0.000 0.000
Symmetrical epsilon(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 21.079 -0.069 -0.066 -0.811 -0.965 -0.723 -0.812 -1.084 -0.969
0.000 -0.115 0.114 0.000 0.001 0.001 -0.001 0.001 -0.001
2 -0.069 6.497 -0.050 -1.073 -1.434 0.489 0.518 0.905 0.685
0.115 0.000 -0.091 0.021 0.036 -0.846 0.938 -1.565 1.258
3 -0.066 -0.050 6.499 -1.072 -1.434 0.489 0.517 0.905 0.685
-0.114 0.091 0.000 -0.022 -0.037 0.845 -0.939 1.564 -1.258
4 -0.811 -1.073 -1.072 2.754 1.132 -0.296 -0.310 -0.570 -0.415
0.000 -0.021 0.022 0.000 0.000 0.000 0.000 0.000 0.000
5 -0.965 -1.434 -1.434 1.132 3.964 -0.405 -0.414 -0.762 -0.576
-0.001 -0.036 0.037 0.000 0.000 0.000 0.000 0.000 0.000
6 -0.723 0.489 0.489 -0.296 -0.405 2.443 -0.295 1.247 -0.403
-0.001 0.846 -0.845 0.000 0.000 0.000 0.000 0.000 0.000
7 -0.812 0.518 0.517 -0.310 -0.414 -0.295 2.753 -0.567 1.131
0.001 -0.938 0.939 0.000 0.000 0.000 0.000 0.000 0.000
8 -1.084 0.905 0.905 -0.570 -0.762 1.247 -0.567 5.383 -0.759
-0.001 1.565 -1.564 0.000 0.000 0.000 0.000 0.000 0.000
9 -0.969 0.685 0.685 -0.415 -0.576 -0.403 1.131 -0.759 3.963
0.001 -1.258 1.258 0.000 0.000 0.000 0.000 0.000 0.000
Symmetrical epsilon^-1(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.072 0.001 0.001 0.007 0.004 0.007 0.007 0.001 0.004
0.000 0.001 -0.001 0.000 0.000 0.000 0.000 0.000 0.000
2 0.001 0.264 0.001 0.021 0.020 -0.010 -0.011 -0.008 -0.009
-0.001 0.000 0.001 0.000 0.000 0.018 -0.019 0.014 -0.017
3 0.001 0.001 0.264 0.021 0.020 -0.010 -0.011 -0.008 -0.009
0.001 -0.001 0.000 0.000 0.000 -0.018 0.019 -0.014 0.017
4 0.007 0.021 0.021 0.501 -0.035 0.013 0.016 0.016 0.013
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
5 0.004 0.020 0.020 -0.035 0.387 0.016 0.013 0.013 0.018
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
6 0.007 -0.010 -0.010 0.013 0.016 0.542 0.012 -0.034 0.015
0.000 -0.018 0.018 0.000 0.000 0.000 0.000 0.000 0.000
7 0.007 -0.011 -0.011 0.016 0.013 0.012 0.501 0.016 -0.035
0.000 0.019 -0.019 0.000 0.000 0.000 0.000 0.000 0.000
8 0.001 -0.008 -0.008 0.016 0.013 -0.034 0.016 0.308 0.013
0.000 -0.014 0.014 0.000 0.000 0.000 0.000 0.000 0.000
9 0.004 -0.009 -0.009 0.013 0.018 0.015 -0.035 0.013 0.387
0.000 0.017 -0.017 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 :
144.72 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.500000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
use the completeness correction with the energy 43.89 [eV]
Use spectral method for the imaginary part = 0
Use symmetries to sum only over the IBZ_q = 0
Using faster algorithm based on time reversal symmetry.
Valence states in real and reciprocal space are supposed to be in memory.
Calculating chi0(q,omega,G,G")
Calculation status : 64 to be completed
-P-0000 ik = 1 / 64 is = 1 done by processor 0
-P-0000 ik = 2 / 64 is = 1 done by processor 0
-P-0000 ik = 3 / 64 is = 1 done by processor 0
-P-0000 ik = 4 / 64 is = 1 done by processor 0
-P-0000 ik = 5 / 64 is = 1 done by processor 0
-P-0000 ik = 6 / 64 is = 1 done by processor 0
-P-0000 ik = 7 / 64 is = 1 done by processor 0
-P-0000 ik = 8 / 64 is = 1 done by processor 0
-P-0000 ik = 9 / 64 is = 1 done by processor 0
-P-0000 ik = 10 / 64 is = 1 done by processor 0
-P-0000 ik = 11 / 64 is = 1 done by processor 0
-P-0000 ik = 12 / 64 is = 1 done by processor 0
-P-0000 ik = 13 / 64 is = 1 done by processor 0
-P-0000 ik = 14 / 64 is = 1 done by processor 0
-P-0000 ik = 15 / 64 is = 1 done by processor 0
-P-0000 ik = 16 / 64 is = 1 done by processor 0
-P-0000 ik = 17 / 64 is = 1 done by processor 0
-P-0000 ik = 18 / 64 is = 1 done by processor 0
-P-0000 ik = 19 / 64 is = 1 done by processor 0
-P-0000 ik = 20 / 64 is = 1 done by processor 0
-P-0000 ik = 21 / 64 is = 1 done by processor 0
-P-0000 ik = 22 / 64 is = 1 done by processor 0
-P-0000 ik = 23 / 64 is = 1 done by processor 0
-P-0000 ik = 24 / 64 is = 1 done by processor 0
-P-0000 ik = 25 / 64 is = 1 done by processor 0
-P-0000 ik = 26 / 64 is = 1 done by processor 0
-P-0000 ik = 27 / 64 is = 1 done by processor 0
-P-0000 ik = 28 / 64 is = 1 done by processor 0
-P-0000 ik = 29 / 64 is = 1 done by processor 0
-P-0000 ik = 30 / 64 is = 1 done by processor 0
-P-0000 ik = 31 / 64 is = 1 done by processor 0
-P-0000 ik = 32 / 64 is = 1 done by processor 0
-P-0000 ik = 33 / 64 is = 1 done by processor 0
-P-0000 ik = 34 / 64 is = 1 done by processor 0
-P-0000 ik = 35 / 64 is = 1 done by processor 0
-P-0000 ik = 36 / 64 is = 1 done by processor 0
-P-0000 ik = 37 / 64 is = 1 done by processor 0
-P-0000 ik = 38 / 64 is = 1 done by processor 0
-P-0000 ik = 39 / 64 is = 1 done by processor 0
-P-0000 ik = 40 / 64 is = 1 done by processor 0
-P-0000 ik = 41 / 64 is = 1 done by processor 0
-P-0000 ik = 42 / 64 is = 1 done by processor 0
-P-0000 ik = 43 / 64 is = 1 done by processor 0
-P-0000 ik = 44 / 64 is = 1 done by processor 0
-P-0000 ik = 45 / 64 is = 1 done by processor 0
-P-0000 ik = 46 / 64 is = 1 done by processor 0
-P-0000 ik = 47 / 64 is = 1 done by processor 0
-P-0000 ik = 48 / 64 is = 1 done by processor 0
-P-0000 ik = 49 / 64 is = 1 done by processor 0
-P-0000 ik = 50 / 64 is = 1 done by processor 0
-P-0000 ik = 51 / 64 is = 1 done by processor 0
-P-0000 ik = 52 / 64 is = 1 done by processor 0
-P-0000 ik = 53 / 64 is = 1 done by processor 0
-P-0000 ik = 54 / 64 is = 1 done by processor 0
-P-0000 ik = 55 / 64 is = 1 done by processor 0
-P-0000 ik = 56 / 64 is = 1 done by processor 0
-P-0000 ik = 57 / 64 is = 1 done by processor 0
-P-0000 ik = 58 / 64 is = 1 done by processor 0
-P-0000 ik = 59 / 64 is = 1 done by processor 0
-P-0000 ik = 60 / 64 is = 1 done by processor 0
-P-0000 ik = 61 / 64 is = 1 done by processor 0
-P-0000 ik = 62 / 64 is = 1 done by processor 0
-P-0000 ik = 63 / 64 is = 1 done by processor 0
-P-0000 ik = 64 / 64 is = 1 done by processor 0
-P-0000 leave_test : synchronization done...
-P-0000 leave_test : synchronization done...
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
chi0(q = 3, omega = 1, G,G')
1 2 3 4 5 6 7 8 9
1 -99.469 0.828 0.814 16.618 18.220 13.392 16.710 16.942 18.332
0.000 1.348 -1.331 0.001 -0.011 -0.002 0.019 -0.001 0.002
2 0.828 -97.027 0.257 30.134 34.023 -13.361 -14.980 -16.398 -16.689
-1.348 0.000 0.517 -0.089 -0.356 23.124 -26.125 28.381 -29.604
3 0.814 0.257 -97.031 30.140 34.011 -13.370 -14.973 -16.408 -16.686
1.331 -0.517 0.000 0.113 0.376 -23.097 26.154 -28.338 29.610
4 16.618 30.134 30.140 -94.572 -45.917 13.157 13.524 16.495 15.154
-0.001 0.089 -0.113 0.000 -0.005 0.002 0.013 -0.006 0.023
5 18.220 34.023 34.011 -45.917-103.674 14.810 15.136 18.331 17.876
0.011 0.356 -0.376 0.005 0.000 0.001 0.007 0.000 0.009
6 13.392 -13.361 -13.370 13.157 14.810 -87.829 13.087 -40.237 14.735
0.002 -23.124 23.097 -0.002 -0.001 0.000 -0.005 0.000 0.009
7 16.710 -14.980 -14.973 13.524 15.136 13.087 -94.540 16.406 -45.908
-0.019 26.125 -26.154 -0.013 -0.007 0.005 0.000 0.019 -0.012
8 16.942 -16.398 -16.408 16.495 18.331 -40.237 16.406 -99.473 18.231
0.001 -28.381 28.338 0.006 0.000 0.000 -0.019 0.000 -0.014
9 18.332 -16.689 -16.686 15.154 17.876 14.735 -45.908 18.231-103.679
-0.002 29.604 -29.610 -0.023 -0.009 -0.009 0.012 0.014 0.000
Symmetrical epsilon(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 10.139 -0.049 -0.048 -0.577 -0.966 -0.410 -0.580 -1.557 -0.972
0.000 -0.079 0.078 0.000 0.001 0.000 -0.001 0.000 0.000
2 -0.049 4.632 -0.010 -0.668 -1.152 0.261 0.332 0.962 0.565
0.079 0.000 -0.019 0.002 0.012 -0.452 0.579 -1.664 1.002
3 -0.048 -0.010 4.632 -0.668 -1.152 0.261 0.332 0.962 0.565
-0.078 0.019 0.000 -0.003 -0.013 0.452 -0.580 1.662 -1.003
4 -0.577 -0.668 -0.668 2.241 0.921 -0.152 -0.178 -0.573 -0.304
0.000 -0.002 0.003 0.000 0.000 0.000 0.000 0.000 0.000
5 -0.966 -1.152 -1.152 0.921 4.175 -0.262 -0.303 -0.972 -0.547
-0.001 -0.012 0.013 0.000 0.000 0.000 0.000 0.000 0.000
6 -0.410 0.261 0.261 -0.152 -0.262 1.897 -0.151 1.232 -0.261
0.000 0.452 -0.452 0.000 0.000 0.000 0.000 0.000 0.000
7 -0.580 0.332 0.332 -0.178 -0.303 -0.151 2.241 -0.570 0.920
0.001 -0.579 0.580 0.000 0.000 0.000 0.000 -0.001 0.000
8 -1.557 0.962 0.962 -0.573 -0.972 1.232 -0.570 10.139 -0.967
0.000 1.664 -1.662 0.000 0.000 0.000 0.001 0.000 0.001
9 -0.972 0.565 0.565 -0.304 -0.547 -0.261 0.920 -0.967 4.175
0.000 -1.002 1.003 0.000 0.000 0.000 0.000 -0.001 0.000
Symmetrical epsilon^-1(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.175 0.001 0.001 0.011 0.010 0.009 0.011 0.003 0.010
0.000 0.002 -0.002 0.000 0.000 0.000 0.000 0.000 0.000
2 0.001 0.334 0.001 0.022 0.022 -0.009 -0.011 -0.005 -0.010
-0.002 0.000 0.001 0.000 -0.001 0.016 -0.019 0.009 -0.019
3 0.001 0.001 0.334 0.022 0.022 -0.009 -0.011 -0.005 -0.010
0.002 -0.001 0.000 0.000 0.001 -0.016 0.020 -0.009 0.019
4 0.011 0.022 0.022 0.568 -0.031 0.011 0.014 0.013 0.012
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
5 0.010 0.022 0.022 -0.031 0.369 0.013 0.012 0.010 0.019
0.000 0.001 -0.001 0.000 0.000 0.000 0.000 0.000 0.000
6 0.009 -0.009 -0.009 0.011 0.013 0.624 0.011 -0.025 0.013
0.000 -0.016 0.016 0.000 0.000 0.000 0.000 0.000 0.000
7 0.011 -0.011 -0.011 0.014 0.012 0.011 0.569 0.013 -0.031
0.000 0.019 -0.020 0.000 0.000 0.000 0.000 0.000 0.000
8 0.003 -0.005 -0.005 0.013 0.010 -0.025 0.013 0.175 0.010
0.000 -0.009 0.009 0.000 0.000 0.000 0.000 0.000 0.000
9 0.010 -0.010 -0.010 0.012 0.019 0.013 -0.031 0.010 0.369
0.000 0.019 -0.019 0.000 0.000 0.000 0.000 0.000 0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 :
110.68 [%]
--------------------------------------------------------------------------------
q-point number 4 q = ( 0.000000, 0.250000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
use the completeness correction with the energy 43.89 [eV]
Use spectral method for the imaginary part = 0
Use symmetries to sum only over the IBZ_q = 0
Using faster algorithm based on time reversal symmetry.
Valence states in real and reciprocal space are supposed to be in memory.
Calculating chi0(q,omega,G,G")
Calculation status : 64 to be completed
-P-0000 ik = 1 / 64 is = 1 done by processor 0
-P-0000 ik = 2 / 64 is = 1 done by processor 0
-P-0000 ik = 3 / 64 is = 1 done by processor 0
-P-0000 ik = 4 / 64 is = 1 done by processor 0
-P-0000 ik = 5 / 64 is = 1 done by processor 0
-P-0000 ik = 6 / 64 is = 1 done by processor 0
-P-0000 ik = 7 / 64 is = 1 done by processor 0
-P-0000 ik = 8 / 64 is = 1 done by processor 0
-P-0000 ik = 9 / 64 is = 1 done by processor 0
-P-0000 ik = 10 / 64 is = 1 done by processor 0
-P-0000 ik = 11 / 64 is = 1 done by processor 0
-P-0000 ik = 12 / 64 is = 1 done by processor 0
-P-0000 ik = 13 / 64 is = 1 done by processor 0
-P-0000 ik = 14 / 64 is = 1 done by processor 0
-P-0000 ik = 15 / 64 is = 1 done by processor 0
-P-0000 ik = 16 / 64 is = 1 done by processor 0
-P-0000 ik = 17 / 64 is = 1 done by processor 0
-P-0000 ik = 18 / 64 is = 1 done by processor 0
-P-0000 ik = 19 / 64 is = 1 done by processor 0
-P-0000 ik = 20 / 64 is = 1 done by processor 0
-P-0000 ik = 21 / 64 is = 1 done by processor 0
-P-0000 ik = 22 / 64 is = 1 done by processor 0
-P-0000 ik = 23 / 64 is = 1 done by processor 0
-P-0000 ik = 24 / 64 is = 1 done by processor 0
-P-0000 ik = 25 / 64 is = 1 done by processor 0
-P-0000 ik = 26 / 64 is = 1 done by processor 0
-P-0000 ik = 27 / 64 is = 1 done by processor 0
-P-0000 ik = 28 / 64 is = 1 done by processor 0
-P-0000 ik = 29 / 64 is = 1 done by processor 0
-P-0000 ik = 30 / 64 is = 1 done by processor 0
-P-0000 ik = 31 / 64 is = 1 done by processor 0
-P-0000 ik = 32 / 64 is = 1 done by processor 0
-P-0000 ik = 33 / 64 is = 1 done by processor 0
-P-0000 ik = 34 / 64 is = 1 done by processor 0
-P-0000 ik = 35 / 64 is = 1 done by processor 0
-P-0000 ik = 36 / 64 is = 1 done by processor 0
-P-0000 ik = 37 / 64 is = 1 done by processor 0
-P-0000 ik = 38 / 64 is = 1 done by processor 0
-P-0000 ik = 39 / 64 is = 1 done by processor 0
-P-0000 ik = 40 / 64 is = 1 done by processor 0
-P-0000 ik = 41 / 64 is = 1 done by processor 0
-P-0000 ik = 42 / 64 is = 1 done by processor 0
-P-0000 ik = 43 / 64 is = 1 done by processor 0
-P-0000 ik = 44 / 64 is = 1 done by processor 0
-P-0000 ik = 45 / 64 is = 1 done by processor 0
-P-0000 ik = 46 / 64 is = 1 done by processor 0
-P-0000 ik = 47 / 64 is = 1 done by processor 0
-P-0000 ik = 48 / 64 is = 1 done by processor 0
-P-0000 ik = 49 / 64 is = 1 done by processor 0
-P-0000 ik = 50 / 64 is = 1 done by processor 0
-P-0000 ik = 51 / 64 is = 1 done by processor 0
-P-0000 ik = 52 / 64 is = 1 done by processor 0
-P-0000 ik = 53 / 64 is = 1 done by processor 0
-P-0000 ik = 54 / 64 is = 1 done by processor 0
-P-0000 ik = 55 / 64 is = 1 done by processor 0
-P-0000 ik = 56 / 64 is = 1 done by processor 0
-P-0000 ik = 57 / 64 is = 1 done by processor 0
-P-0000 ik = 58 / 64 is = 1 done by processor 0
-P-0000 ik = 59 / 64 is = 1 done by processor 0
-P-0000 ik = 60 / 64 is = 1 done by processor 0
-P-0000 ik = 61 / 64 is = 1 done by processor 0
-P-0000 ik = 62 / 64 is = 1 done by processor 0
-P-0000 ik = 63 / 64 is = 1 done by processor 0
-P-0000 ik = 64 / 64 is = 1 done by processor 0
-P-0000 leave_test : synchronization done...
-P-0000 leave_test : synchronization done...
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
chi0(q = 4, omega = 1, G,G')
1 2 3 4 5 6 7 8 9
1 -54.639 -0.919 -0.923 9.841 8.820 10.126 9.508 9.499 10.133
0.000 -0.004 -0.006 0.010 0.009 -0.018 -0.002 0.005 -0.008
2 -0.919-101.985 -2.026 34.731 38.573 -18.071 -19.206 -19.183 -18.097
0.004 0.000 -0.021 0.015 0.015 29.834 -31.292 31.308 -29.830
3 -0.923 -2.026-102.013 34.721 38.563 -18.086 -19.179 -19.194 -18.073
0.006 0.021 0.000 0.003 0.016 -29.825 31.305 -31.292 29.844
4 9.841 34.731 34.721 -98.187 -50.989 18.442 19.872 19.862 18.449
-0.010 -0.015 -0.003 0.000 0.000 0.009 0.008 0.007 0.023
5 8.820 38.573 38.563 -50.989-107.389 21.319 22.427 22.431 21.331
-0.009 -0.015 -0.016 0.000 0.000 -0.002 0.015 0.006 0.006
6 10.126 -18.071 -18.086 18.442 21.319-100.180 18.542 -50.817 17.595
0.018 -29.834 29.825 -0.009 0.002 0.000 -0.011 0.010 0.004
7 9.508 -19.206 -19.179 19.872 22.427 18.542-104.792 20.260 -50.830
0.002 31.292 -31.305 -0.008 -0.015 0.011 0.000 0.011 -0.006
8 9.499 -19.183 -19.194 19.862 22.431 -50.817 20.260-104.803 18.543
-0.005 -31.308 31.292 -0.007 -0.006 -0.010 -0.011 0.000 0.002
9 10.133 -18.097 -18.073 18.449 21.331 17.595 -50.830 18.543-100.186
0.008 29.830 -29.844 -0.023 -0.006 -0.004 0.006 -0.002 0.000
Symmetrical epsilon(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 21.080 0.129 0.130 -0.723 -1.080 -0.812 -0.969 -0.968 -0.813
0.000 0.001 0.001 -0.001 -0.001 0.001 0.000 -0.001 0.001
2 0.129 6.498 0.109 -0.978 -1.810 0.555 0.750 0.749 0.556
-0.001 0.000 0.001 0.000 -0.001 -0.916 1.222 -1.222 0.916
3 0.130 0.109 6.499 -0.977 -1.809 0.556 0.749 0.749 0.555
-0.001 -0.001 0.000 0.000 -0.001 0.916 -1.222 1.222 -0.917
4 -0.723 -0.978 -0.977 2.443 1.249 -0.296 -0.405 -0.405 -0.296
0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
5 -1.080 -1.810 -1.809 1.249 5.385 -0.570 -0.762 -0.762 -0.570
0.001 0.001 0.001 0.000 0.000 0.000 -0.001 0.000 0.000
6 -0.812 0.555 0.556 -0.296 -0.570 2.753 -0.412 1.130 -0.308
-0.001 0.916 -0.916 0.000 0.000 0.000 0.000 0.000 0.000
7 -0.969 0.750 0.749 -0.405 -0.762 -0.412 3.962 -0.573 1.131
0.000 -1.222 1.222 0.000 0.001 0.000 0.000 0.000 0.000
8 -0.968 0.749 0.749 -0.405 -0.762 1.130 -0.573 3.963 -0.412
0.001 1.222 -1.222 0.000 0.000 0.000 0.000 0.000 0.000
9 -0.813 0.556 0.555 -0.296 -0.570 -0.308 1.131 -0.412 2.753
-0.001 -0.916 0.917 0.000 0.000 0.000 0.000 0.000 0.000
Symmetrical epsilon^-1(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.072 -0.001 -0.001 0.007 0.001 0.007 0.004 0.004 0.007
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
2 -0.001 0.264 -0.001 0.020 0.016 -0.011 -0.010 -0.010 -0.011
0.000 0.000 0.000 0.000 0.000 0.019 -0.017 0.017 -0.018
3 -0.001 -0.001 0.264 0.020 0.016 -0.011 -0.010 -0.010 -0.011
0.000 0.000 0.000 0.000 0.000 -0.018 0.017 -0.017 0.019
4 0.007 0.020 0.020 0.542 -0.035 0.013 0.016 0.016 0.013
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
5 0.001 0.016 0.016 -0.035 0.308 0.016 0.013 0.013 0.016
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
6 0.007 -0.011 -0.011 0.013 0.016 0.501 0.013 -0.035 0.016
0.000 -0.019 0.018 0.000 0.000 0.000 0.000 0.000 0.000
7 0.004 -0.010 -0.010 0.016 0.013 0.013 0.387 0.018 -0.035
0.000 0.017 -0.017 0.000 0.000 0.000 0.000 0.000 0.000
8 0.004 -0.010 -0.010 0.016 0.013 -0.035 0.018 0.387 0.013
0.000 -0.017 0.017 0.000 0.000 0.000 0.000 0.000 0.000
9 0.007 -0.011 -0.011 0.013 0.016 0.016 -0.035 0.013 0.501
0.000 0.018 -0.019 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 :
144.99 [%]
--------------------------------------------------------------------------------
q-point number 5 q = ( 0.250000, 0.250000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
use the completeness correction with the energy 43.89 [eV]
Use spectral method for the imaginary part = 0
Use symmetries to sum only over the IBZ_q = 0
Using faster algorithm based on time reversal symmetry.
Valence states in real and reciprocal space are supposed to be in memory.
Calculating chi0(q,omega,G,G")
Calculation status : 64 to be completed
-P-0000 ik = 1 / 64 is = 1 done by processor 0
-P-0000 ik = 2 / 64 is = 1 done by processor 0
-P-0000 ik = 3 / 64 is = 1 done by processor 0
-P-0000 ik = 4 / 64 is = 1 done by processor 0
-P-0000 ik = 5 / 64 is = 1 done by processor 0
-P-0000 ik = 6 / 64 is = 1 done by processor 0
-P-0000 ik = 7 / 64 is = 1 done by processor 0
-P-0000 ik = 8 / 64 is = 1 done by processor 0
-P-0000 ik = 9 / 64 is = 1 done by processor 0
-P-0000 ik = 10 / 64 is = 1 done by processor 0
-P-0000 ik = 11 / 64 is = 1 done by processor 0
-P-0000 ik = 12 / 64 is = 1 done by processor 0
-P-0000 ik = 13 / 64 is = 1 done by processor 0
-P-0000 ik = 14 / 64 is = 1 done by processor 0
-P-0000 ik = 15 / 64 is = 1 done by processor 0
-P-0000 ik = 16 / 64 is = 1 done by processor 0
-P-0000 ik = 17 / 64 is = 1 done by processor 0
-P-0000 ik = 18 / 64 is = 1 done by processor 0
-P-0000 ik = 19 / 64 is = 1 done by processor 0
-P-0000 ik = 20 / 64 is = 1 done by processor 0
-P-0000 ik = 21 / 64 is = 1 done by processor 0
-P-0000 ik = 22 / 64 is = 1 done by processor 0
-P-0000 ik = 23 / 64 is = 1 done by processor 0
-P-0000 ik = 24 / 64 is = 1 done by processor 0
-P-0000 ik = 25 / 64 is = 1 done by processor 0
-P-0000 ik = 26 / 64 is = 1 done by processor 0
-P-0000 ik = 27 / 64 is = 1 done by processor 0
-P-0000 ik = 28 / 64 is = 1 done by processor 0
-P-0000 ik = 29 / 64 is = 1 done by processor 0
-P-0000 ik = 30 / 64 is = 1 done by processor 0
-P-0000 ik = 31 / 64 is = 1 done by processor 0
-P-0000 ik = 32 / 64 is = 1 done by processor 0
-P-0000 ik = 33 / 64 is = 1 done by processor 0
-P-0000 ik = 34 / 64 is = 1 done by processor 0
-P-0000 ik = 35 / 64 is = 1 done by processor 0
-P-0000 ik = 36 / 64 is = 1 done by processor 0
-P-0000 ik = 37 / 64 is = 1 done by processor 0
-P-0000 ik = 38 / 64 is = 1 done by processor 0
-P-0000 ik = 39 / 64 is = 1 done by processor 0
-P-0000 ik = 40 / 64 is = 1 done by processor 0
-P-0000 ik = 41 / 64 is = 1 done by processor 0
-P-0000 ik = 42 / 64 is = 1 done by processor 0
-P-0000 ik = 43 / 64 is = 1 done by processor 0
-P-0000 ik = 44 / 64 is = 1 done by processor 0
-P-0000 ik = 45 / 64 is = 1 done by processor 0
-P-0000 ik = 46 / 64 is = 1 done by processor 0
-P-0000 ik = 47 / 64 is = 1 done by processor 0
-P-0000 ik = 48 / 64 is = 1 done by processor 0
-P-0000 ik = 49 / 64 is = 1 done by processor 0
-P-0000 ik = 50 / 64 is = 1 done by processor 0
-P-0000 ik = 51 / 64 is = 1 done by processor 0
-P-0000 ik = 52 / 64 is = 1 done by processor 0
-P-0000 ik = 53 / 64 is = 1 done by processor 0
-P-0000 ik = 54 / 64 is = 1 done by processor 0
-P-0000 ik = 55 / 64 is = 1 done by processor 0
-P-0000 ik = 56 / 64 is = 1 done by processor 0
-P-0000 ik = 57 / 64 is = 1 done by processor 0
-P-0000 ik = 58 / 64 is = 1 done by processor 0
-P-0000 ik = 59 / 64 is = 1 done by processor 0
-P-0000 ik = 60 / 64 is = 1 done by processor 0
-P-0000 ik = 61 / 64 is = 1 done by processor 0
-P-0000 ik = 62 / 64 is = 1 done by processor 0
-P-0000 ik = 63 / 64 is = 1 done by processor 0
-P-0000 ik = 64 / 64 is = 1 done by processor 0
-P-0000 leave_test : synchronization done...
-P-0000 leave_test : synchronization done...
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
chi0(q = 5, omega = 1, G,G')
1 2 3 4 5 6 7 8 9
1 -90.925 -1.074 -1.102 14.313 16.578 14.348 15.194 16.631 15.203
0.000 1.952 -1.949 0.002 -0.005 -0.020 0.014 -0.010 0.002
2 -1.074 -97.497 -2.092 30.264 35.793 -16.242 -15.803 -19.425 -15.341
-1.952 0.000 3.492 -1.256 -1.742 25.533 -26.761 30.062 -27.016
3 -1.102 -2.092 -97.517 30.262 35.776 -16.248 -15.784 -19.428 -15.323
1.949 -3.492 0.000 1.272 1.771 -25.521 26.791 -30.054 27.031
4 14.313 30.264 30.262 -92.760 -45.994 15.330 14.562 18.345 14.179
-0.002 1.256 -1.272 0.000 -0.012 0.004 0.014 0.007 0.022
5 16.578 35.793 35.776 -45.994-105.414 18.341 17.298 21.625 17.450
0.005 1.742 -1.771 0.012 0.000 -0.006 0.014 0.003 0.006
6 14.348 -16.242 -16.248 15.330 18.341 -92.727 14.089 -45.912 14.468
0.020 -25.533 25.521 -0.004 0.006 0.000 -0.007 0.009 0.002
7 15.194 -15.803 -15.784 14.562 17.298 14.089 -98.218 17.340 -45.829
-0.014 26.761 -26.791 -0.014 -0.014 0.007 0.000 0.012 -0.012
8 16.631 -19.425 -19.428 18.345 21.625 -45.912 17.340-105.366 17.199
0.010 -30.062 30.054 -0.007 -0.003 -0.009 -0.012 0.000 -0.002
9 15.203 -15.341 -15.323 14.179 17.450 14.468 -45.829 17.199 -98.257
-0.002 27.016 -27.031 -0.022 -0.006 -0.002 0.012 0.002 0.000
Symmetrical epsilon(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 12.138 0.077 0.079 -0.545 -1.330 -0.547 -0.740 -1.334 -0.740
0.000 -0.139 0.139 0.000 0.000 0.001 -0.001 0.001 0.000
2 0.077 5.064 0.087 -0.673 -1.674 0.361 0.449 0.909 0.436
0.139 0.000 -0.146 0.028 0.081 -0.568 0.760 -1.406 0.767
3 0.079 0.087 5.064 -0.673 -1.673 0.361 0.448 0.909 0.435
-0.139 0.146 0.000 -0.028 -0.083 0.567 -0.761 1.406 -0.767
4 -0.545 -0.673 -0.673 2.100 1.147 -0.182 -0.221 -0.458 -0.215
0.000 -0.028 0.028 0.000 0.000 0.000 0.000 0.000 0.000
5 -1.330 -1.674 -1.673 1.147 6.534 -0.458 -0.551 -1.135 -0.556
0.000 -0.081 0.083 0.000 0.000 0.000 0.000 0.000 0.000
6 -0.547 0.361 0.361 -0.182 -0.458 2.099 -0.213 1.145 -0.219
-0.001 0.568 -0.567 0.000 0.000 0.000 0.000 0.000 0.000
7 -0.740 0.449 0.448 -0.221 -0.551 -0.213 2.900 -0.553 0.886
0.001 -0.760 0.761 0.000 0.000 0.000 0.000 0.000 0.000
8 -1.334 0.909 0.909 -0.458 -1.135 1.145 -0.553 6.532 -0.548
-0.001 1.406 -1.406 0.000 0.000 0.000 0.000 0.000 0.000
9 -0.740 0.436 0.435 -0.215 -0.556 -0.219 0.886 -0.548 2.901
0.000 -0.767 0.767 0.000 0.000 0.000 0.000 0.000 0.000
Symmetrical epsilon^-1(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.144 -0.001 -0.001 0.009 0.005 0.009 0.010 0.005 0.010
0.000 0.001 -0.001 0.000 0.000 0.000 0.000 0.000 0.000
2 -0.001 0.313 -0.001 0.021 0.016 -0.011 -0.012 -0.009 -0.011
-0.001 0.000 0.002 0.000 -0.001 0.018 -0.019 0.014 -0.020
3 -0.001 -0.001 0.313 0.021 0.016 -0.011 -0.012 -0.009 -0.011
0.001 -0.002 0.000 0.000 0.001 -0.018 0.019 -0.013 0.020
4 0.009 0.021 0.021 0.591 -0.030 0.011 0.014 0.014 0.012
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
5 0.005 0.016 0.016 -0.030 0.260 0.014 0.012 0.010 0.017
0.000 0.001 -0.001 0.000 0.000 0.000 0.000 0.000 0.000
6 0.009 -0.011 -0.011 0.011 0.014 0.591 0.011 -0.030 0.014
0.000 -0.018 0.018 0.000 0.000 0.000 0.000 0.000 0.000
7 0.010 -0.012 -0.012 0.014 0.012 0.011 0.477 0.017 -0.033
0.000 0.019 -0.019 0.000 0.000 0.000 0.000 0.000 0.000
8 0.005 -0.009 -0.009 0.014 0.010 -0.030 0.017 0.261 0.012
0.000 -0.014 0.013 0.000 0.000 0.000 0.000 0.000 0.000
9 0.010 -0.011 -0.011 0.012 0.017 0.014 -0.033 0.012 0.476
0.000 0.020 -0.020 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 :
111.57 [%]
--------------------------------------------------------------------------------
q-point number 6 q = ( 0.500000, 0.250000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
use the completeness correction with the energy 43.89 [eV]
Use spectral method for the imaginary part = 0
Use symmetries to sum only over the IBZ_q = 0
Using faster algorithm based on time reversal symmetry.
Valence states in real and reciprocal space are supposed to be in memory.
Calculating chi0(q,omega,G,G")
Calculation status : 64 to be completed
-P-0000 ik = 1 / 64 is = 1 done by processor 0
-P-0000 ik = 2 / 64 is = 1 done by processor 0
-P-0000 ik = 3 / 64 is = 1 done by processor 0
-P-0000 ik = 4 / 64 is = 1 done by processor 0
-P-0000 ik = 5 / 64 is = 1 done by processor 0
-P-0000 ik = 6 / 64 is = 1 done by processor 0
-P-0000 ik = 7 / 64 is = 1 done by processor 0
-P-0000 ik = 8 / 64 is = 1 done by processor 0
-P-0000 ik = 9 / 64 is = 1 done by processor 0
-P-0000 ik = 10 / 64 is = 1 done by processor 0
-P-0000 ik = 11 / 64 is = 1 done by processor 0
-P-0000 ik = 12 / 64 is = 1 done by processor 0
-P-0000 ik = 13 / 64 is = 1 done by processor 0
-P-0000 ik = 14 / 64 is = 1 done by processor 0
-P-0000 ik = 15 / 64 is = 1 done by processor 0
-P-0000 ik = 16 / 64 is = 1 done by processor 0
-P-0000 ik = 17 / 64 is = 1 done by processor 0
-P-0000 ik = 18 / 64 is = 1 done by processor 0
-P-0000 ik = 19 / 64 is = 1 done by processor 0
-P-0000 ik = 20 / 64 is = 1 done by processor 0
-P-0000 ik = 21 / 64 is = 1 done by processor 0
-P-0000 ik = 22 / 64 is = 1 done by processor 0
-P-0000 ik = 23 / 64 is = 1 done by processor 0
-P-0000 ik = 24 / 64 is = 1 done by processor 0
-P-0000 ik = 25 / 64 is = 1 done by processor 0
-P-0000 ik = 26 / 64 is = 1 done by processor 0
-P-0000 ik = 27 / 64 is = 1 done by processor 0
-P-0000 ik = 28 / 64 is = 1 done by processor 0
-P-0000 ik = 29 / 64 is = 1 done by processor 0
-P-0000 ik = 30 / 64 is = 1 done by processor 0
-P-0000 ik = 31 / 64 is = 1 done by processor 0
-P-0000 ik = 32 / 64 is = 1 done by processor 0
-P-0000 ik = 33 / 64 is = 1 done by processor 0
-P-0000 ik = 34 / 64 is = 1 done by processor 0
-P-0000 ik = 35 / 64 is = 1 done by processor 0
-P-0000 ik = 36 / 64 is = 1 done by processor 0
-P-0000 ik = 37 / 64 is = 1 done by processor 0
-P-0000 ik = 38 / 64 is = 1 done by processor 0
-P-0000 ik = 39 / 64 is = 1 done by processor 0
-P-0000 ik = 40 / 64 is = 1 done by processor 0
-P-0000 ik = 41 / 64 is = 1 done by processor 0
-P-0000 ik = 42 / 64 is = 1 done by processor 0
-P-0000 ik = 43 / 64 is = 1 done by processor 0
-P-0000 ik = 44 / 64 is = 1 done by processor 0
-P-0000 ik = 45 / 64 is = 1 done by processor 0
-P-0000 ik = 46 / 64 is = 1 done by processor 0
-P-0000 ik = 47 / 64 is = 1 done by processor 0
-P-0000 ik = 48 / 64 is = 1 done by processor 0
-P-0000 ik = 49 / 64 is = 1 done by processor 0
-P-0000 ik = 50 / 64 is = 1 done by processor 0
-P-0000 ik = 51 / 64 is = 1 done by processor 0
-P-0000 ik = 52 / 64 is = 1 done by processor 0
-P-0000 ik = 53 / 64 is = 1 done by processor 0
-P-0000 ik = 54 / 64 is = 1 done by processor 0
-P-0000 ik = 55 / 64 is = 1 done by processor 0
-P-0000 ik = 56 / 64 is = 1 done by processor 0
-P-0000 ik = 57 / 64 is = 1 done by processor 0
-P-0000 ik = 58 / 64 is = 1 done by processor 0
-P-0000 ik = 59 / 64 is = 1 done by processor 0
-P-0000 ik = 60 / 64 is = 1 done by processor 0
-P-0000 ik = 61 / 64 is = 1 done by processor 0
-P-0000 ik = 62 / 64 is = 1 done by processor 0
-P-0000 ik = 63 / 64 is = 1 done by processor 0
-P-0000 ik = 64 / 64 is = 1 done by processor 0
-P-0000 leave_test : synchronization done...
-P-0000 leave_test : synchronization done...
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
chi0(q = 6, omega = 1, G,G')
1 2 3 4 5 6 7 8 9
1-105.418 -1.783 -1.804 15.774 21.526 12.346 16.207 16.640 17.324
0.000 1.552 -1.546 0.015 0.001 -0.015 0.013 -0.006 -0.004
2 -1.783 -96.664 -2.667 27.131 35.508 -11.954 -15.159 -15.915 -15.853
-1.552 0.000 0.662 -0.023 -0.204 19.797 -24.131 25.226 -26.429
3 -1.804 -2.667 -96.696 27.135 35.508 -11.963 -15.160 -15.923 -15.849
1.546 -0.662 0.000 0.033 0.211 -19.796 24.171 -25.217 26.460
4 15.774 27.131 27.135 -88.688 -41.624 11.062 12.562 14.020 13.149
-0.015 0.023 -0.033 0.000 -0.008 0.005 0.020 0.012 0.020
5 21.526 35.508 35.508 -41.624-105.412 13.173 16.196 16.653 17.445
-0.001 0.204 -0.211 0.008 0.000 0.011 0.012 0.006 0.001
6 12.346 -11.954 -11.963 11.062 13.173 -83.670 10.819 -33.501 11.706
0.015 -19.797 19.796 -0.005 -0.011 0.000 -0.005 0.010 0.006
7 16.207 -15.159 -15.160 12.562 16.196 10.819 -93.145 13.731 -41.808
-0.013 24.131 -24.171 -0.020 -0.012 0.005 0.000 0.009 -0.004
8 16.640 -15.915 -15.923 14.020 16.653 -33.501 13.731 -90.874 15.112
0.006 -25.226 25.217 -0.012 -0.006 -0.010 -0.009 0.000 -0.008
9 17.324 -15.853 -15.849 13.149 17.445 11.706 -41.808 15.112 -98.253
0.004 26.429 -26.460 -0.020 -0.001 -0.006 0.004 0.008 0.000
Symmetrical epsilon(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 6.534 0.069 0.070 -0.351 -1.130 -0.262 -0.433 -1.334 -0.552
0.000 -0.060 0.060 0.000 0.000 0.000 0.000 0.000 0.000
2 0.069 3.772 0.076 -0.446 -1.378 0.187 0.299 0.943 0.373
0.060 0.000 -0.019 0.000 0.008 -0.310 0.477 -1.495 0.622
3 0.070 0.076 3.772 -0.446 -1.378 0.187 0.299 0.944 0.373
-0.060 0.019 0.000 -0.001 -0.008 0.310 -0.477 1.495 -0.623
4 -0.351 -0.446 -0.446 1.836 0.926 -0.099 -0.142 -0.476 -0.178
0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000
5 -1.130 -1.378 -1.378 0.926 6.534 -0.279 -0.433 -1.335 -0.556
0.000 -0.008 0.008 0.000 0.000 0.000 0.000 0.000 0.000
6 -0.262 0.187 0.187 -0.099 -0.279 1.715 -0.117 1.084 -0.151
0.000 0.310 -0.310 0.000 0.000 0.000 0.000 0.000 0.000
7 -0.433 0.299 0.299 -0.142 -0.433 -0.117 2.268 -0.561 0.678
0.000 -0.477 0.477 0.000 0.000 0.000 0.000 0.000 0.000
8 -1.334 0.943 0.944 -0.476 -1.335 1.084 -0.561 12.132 -0.736
0.000 1.495 -1.495 0.000 0.000 0.000 0.000 0.000 0.000
9 -0.552 0.373 0.373 -0.178 -0.556 -0.151 0.678 -0.736 2.900
0.000 -0.622 0.623 0.000 0.000 0.000 0.000 0.000 0.000
Symmetrical epsilon^-1(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.261 0.000 0.000 0.010 0.010 0.010 0.012 0.005 0.013
0.000 0.002 -0.002 0.000 0.000 0.000 0.000 0.000 0.000
2 0.000 0.389 -0.001 0.020 0.020 -0.009 -0.011 -0.006 -0.011
-0.002 0.000 0.002 0.000 -0.001 0.016 -0.019 0.010 -0.021
3 0.000 -0.001 0.389 0.020 0.020 -0.009 -0.011 -0.006 -0.011
0.002 -0.002 0.000 0.000 0.001 -0.016 0.019 -0.010 0.021
4 0.010 0.020 0.020 0.641 -0.027 0.010 0.013 0.010 0.011
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
5 0.010 0.020 0.020 -0.027 0.260 0.011 0.012 0.005 0.017
0.000 0.001 -0.001 0.000 0.000 0.000 0.000 0.000 0.000
6 0.010 -0.009 -0.009 0.010 0.011 0.661 0.010 -0.021 0.012
0.000 -0.016 0.016 0.000 0.000 0.000 0.000 0.000 0.000
7 0.012 -0.011 -0.011 0.013 0.012 0.010 0.560 0.012 -0.029
0.000 0.019 -0.019 0.000 0.000 0.000 0.000 0.000 0.000
8 0.005 -0.006 -0.006 0.010 0.005 -0.021 0.012 0.144 0.010
0.000 -0.010 0.010 0.000 0.000 0.000 0.000 0.000 0.000
9 0.013 -0.011 -0.011 0.011 0.017 0.012 -0.029 0.010 0.476
0.000 0.021 -0.021 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 :
111.71 [%]
--------------------------------------------------------------------------------
q-point number 7 q = ( 0.000000, 0.500000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
use the completeness correction with the energy 43.89 [eV]
Use spectral method for the imaginary part = 0
Use symmetries to sum only over the IBZ_q = 0
Using faster algorithm based on time reversal symmetry.
Valence states in real and reciprocal space are supposed to be in memory.
Calculating chi0(q,omega,G,G")
Calculation status : 64 to be completed
-P-0000 ik = 1 / 64 is = 1 done by processor 0
-P-0000 ik = 2 / 64 is = 1 done by processor 0
-P-0000 ik = 3 / 64 is = 1 done by processor 0
-P-0000 ik = 4 / 64 is = 1 done by processor 0
-P-0000 ik = 5 / 64 is = 1 done by processor 0
-P-0000 ik = 6 / 64 is = 1 done by processor 0
-P-0000 ik = 7 / 64 is = 1 done by processor 0
-P-0000 ik = 8 / 64 is = 1 done by processor 0
-P-0000 ik = 9 / 64 is = 1 done by processor 0
-P-0000 ik = 10 / 64 is = 1 done by processor 0
-P-0000 ik = 11 / 64 is = 1 done by processor 0
-P-0000 ik = 12 / 64 is = 1 done by processor 0
-P-0000 ik = 13 / 64 is = 1 done by processor 0
-P-0000 ik = 14 / 64 is = 1 done by processor 0
-P-0000 ik = 15 / 64 is = 1 done by processor 0
-P-0000 ik = 16 / 64 is = 1 done by processor 0
-P-0000 ik = 17 / 64 is = 1 done by processor 0
-P-0000 ik = 18 / 64 is = 1 done by processor 0
-P-0000 ik = 19 / 64 is = 1 done by processor 0
-P-0000 ik = 20 / 64 is = 1 done by processor 0
-P-0000 ik = 21 / 64 is = 1 done by processor 0
-P-0000 ik = 22 / 64 is = 1 done by processor 0
-P-0000 ik = 23 / 64 is = 1 done by processor 0
-P-0000 ik = 24 / 64 is = 1 done by processor 0
-P-0000 ik = 25 / 64 is = 1 done by processor 0
-P-0000 ik = 26 / 64 is = 1 done by processor 0
-P-0000 ik = 27 / 64 is = 1 done by processor 0
-P-0000 ik = 28 / 64 is = 1 done by processor 0
-P-0000 ik = 29 / 64 is = 1 done by processor 0
-P-0000 ik = 30 / 64 is = 1 done by processor 0
-P-0000 ik = 31 / 64 is = 1 done by processor 0
-P-0000 ik = 32 / 64 is = 1 done by processor 0
-P-0000 ik = 33 / 64 is = 1 done by processor 0
-P-0000 ik = 34 / 64 is = 1 done by processor 0
-P-0000 ik = 35 / 64 is = 1 done by processor 0
-P-0000 ik = 36 / 64 is = 1 done by processor 0
-P-0000 ik = 37 / 64 is = 1 done by processor 0
-P-0000 ik = 38 / 64 is = 1 done by processor 0
-P-0000 ik = 39 / 64 is = 1 done by processor 0
-P-0000 ik = 40 / 64 is = 1 done by processor 0
-P-0000 ik = 41 / 64 is = 1 done by processor 0
-P-0000 ik = 42 / 64 is = 1 done by processor 0
-P-0000 ik = 43 / 64 is = 1 done by processor 0
-P-0000 ik = 44 / 64 is = 1 done by processor 0
-P-0000 ik = 45 / 64 is = 1 done by processor 0
-P-0000 ik = 46 / 64 is = 1 done by processor 0
-P-0000 ik = 47 / 64 is = 1 done by processor 0
-P-0000 ik = 48 / 64 is = 1 done by processor 0
-P-0000 ik = 49 / 64 is = 1 done by processor 0
-P-0000 ik = 50 / 64 is = 1 done by processor 0
-P-0000 ik = 51 / 64 is = 1 done by processor 0
-P-0000 ik = 52 / 64 is = 1 done by processor 0
-P-0000 ik = 53 / 64 is = 1 done by processor 0
-P-0000 ik = 54 / 64 is = 1 done by processor 0
-P-0000 ik = 55 / 64 is = 1 done by processor 0
-P-0000 ik = 56 / 64 is = 1 done by processor 0
-P-0000 ik = 57 / 64 is = 1 done by processor 0
-P-0000 ik = 58 / 64 is = 1 done by processor 0
-P-0000 ik = 59 / 64 is = 1 done by processor 0
-P-0000 ik = 60 / 64 is = 1 done by processor 0
-P-0000 ik = 61 / 64 is = 1 done by processor 0
-P-0000 ik = 62 / 64 is = 1 done by processor 0
-P-0000 ik = 63 / 64 is = 1 done by processor 0
-P-0000 ik = 64 / 64 is = 1 done by processor 0
-P-0000 leave_test : synchronization done...
-P-0000 leave_test : synchronization done...
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
chi0(q = 7, omega = 1, G,G')
1 2 3 4 5 6 7 8 9
1 -99.473 -1.505 -1.524 13.384 16.893 16.693 18.309 18.297 16.701
0.000 0.008 -0.002 0.002 0.000 -0.025 0.003 0.007 -0.002
2 -1.505 -96.983 -0.694 26.709 32.768 -15.167 -17.340 -17.335 -15.180
-0.008 0.000 -0.010 0.020 0.027 25.979 -29.214 29.227 -25.977
3 -1.524 -0.694 -97.002 26.720 32.775 -15.183 -17.327 -17.333 -15.173
0.002 0.010 0.000 0.011 0.024 -25.988 29.237 -29.230 26.004
4 13.384 26.709 26.720 -87.868 -40.293 13.149 14.801 14.801 13.147
-0.002 -0.020 -0.011 0.000 -0.002 0.011 0.003 0.014 0.018
5 16.893 32.768 32.775 -40.293 -99.467 16.489 18.299 18.306 16.499
0.000 -0.027 -0.024 0.002 0.000 0.002 0.005 0.006 0.002
6 16.693 -15.167 -15.183 13.149 16.489 -94.549 15.057 -45.850 13.438
0.025 -25.979 25.988 -0.011 -0.002 0.000 -0.013 0.010 0.006
7 18.309 -17.340 -17.327 14.801 18.299 15.057-103.617 17.779 -45.862
-0.003 29.214 -29.237 -0.003 -0.005 0.013 0.000 0.018 -0.011
8 18.297 -17.335 -17.333 14.801 18.306 -45.850 17.779-103.632 15.054
-0.007 -29.227 29.230 -0.014 -0.006 -0.010 -0.018 0.000 0.004
9 16.701 -15.180 -15.173 13.147 16.499 13.438 -45.862 15.054 -94.548
0.002 25.977 -26.004 -0.018 -0.002 -0.006 0.011 -0.004 0.000
Symmetrical epsilon(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 10.139 0.088 0.089 -0.410 -1.552 -0.580 -0.971 -0.971 -0.580
0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.000
2 0.088 4.630 0.026 -0.522 -1.922 0.336 0.587 0.587 0.336
0.000 0.000 0.000 0.000 -0.002 -0.576 0.989 -0.990 0.576
3 0.089 0.026 4.631 -0.522 -1.922 0.337 0.587 0.587 0.336
0.000 0.000 0.000 0.000 -0.001 0.576 -0.990 0.990 -0.576
4 -0.410 -0.522 -0.522 1.897 1.234 -0.152 -0.262 -0.262 -0.152
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
5 -1.552 -1.922 -1.922 1.234 10.139 -0.573 -0.971 -0.971 -0.573
0.000 0.002 0.001 0.000 0.000 0.000 0.000 0.000 0.000
6 -0.580 0.336 0.337 -0.152 -0.573 2.241 -0.302 0.919 -0.176
-0.001 0.576 -0.576 0.000 0.000 0.000 0.000 0.000 0.000
7 -0.971 0.587 0.587 -0.262 -0.971 -0.302 4.173 -0.544 0.919
0.000 -0.989 0.990 0.000 0.000 0.000 0.000 -0.001 0.000
8 -0.971 0.587 0.587 -0.262 -0.971 0.919 -0.544 4.174 -0.302
0.000 0.990 -0.990 0.000 0.000 0.000 0.001 0.000 0.000
9 -0.580 0.336 0.336 -0.152 -0.573 -0.176 0.919 -0.302 2.241
0.000 -0.576 0.576 0.000 0.000 0.000 0.000 0.000 0.000
Symmetrical epsilon^-1(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.175 -0.002 -0.002 0.009 0.003 0.011 0.010 0.010 0.011
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
2 -0.002 0.334 -0.001 0.019 0.010 -0.011 -0.011 -0.011 -0.011
0.000 0.000 0.000 0.000 0.000 0.019 -0.018 0.019 -0.019
3 -0.002 -0.001 0.334 0.019 0.010 -0.011 -0.011 -0.011 -0.011
0.000 0.000 0.000 0.000 0.000 -0.019 0.018 -0.018 0.019
4 0.009 0.019 0.019 0.624 -0.026 0.011 0.013 0.013 0.011
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
5 0.003 0.010 0.010 -0.026 0.175 0.013 0.010 0.010 0.013
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
6 0.011 -0.011 -0.011 0.011 0.013 0.568 0.012 -0.031 0.014
0.000 -0.019 0.019 0.000 0.000 0.000 0.000 0.000 0.000
7 0.010 -0.011 -0.011 0.013 0.010 0.012 0.369 0.018 -0.031
0.000 0.018 -0.018 0.000 0.000 0.000 0.000 0.000 0.000
8 0.010 -0.011 -0.011 0.013 0.010 -0.031 0.018 0.369 0.012
0.000 -0.019 0.018 0.000 0.000 0.000 0.000 0.000 0.000
9 0.011 -0.011 -0.011 0.011 0.013 0.014 -0.031 0.012 0.568
0.000 0.019 -0.019 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 :
110.74 [%]
--------------------------------------------------------------------------------
q-point number 8 q = ( 0.000000, 0.000000, 0.250000) [r.l.u.]
--------------------------------------------------------------------------------
use the completeness correction with the energy 43.89 [eV]
Use spectral method for the imaginary part = 0
Use symmetries to sum only over the IBZ_q = 0
Using faster algorithm based on time reversal symmetry.
Valence states in real and reciprocal space are supposed to be in memory.
Calculating chi0(q,omega,G,G")
Calculation status : 64 to be completed
-P-0000 ik = 1 / 64 is = 1 done by processor 0
-P-0000 ik = 2 / 64 is = 1 done by processor 0
-P-0000 ik = 3 / 64 is = 1 done by processor 0
-P-0000 ik = 4 / 64 is = 1 done by processor 0
-P-0000 ik = 5 / 64 is = 1 done by processor 0
-P-0000 ik = 6 / 64 is = 1 done by processor 0
-P-0000 ik = 7 / 64 is = 1 done by processor 0
-P-0000 ik = 8 / 64 is = 1 done by processor 0
-P-0000 ik = 9 / 64 is = 1 done by processor 0
-P-0000 ik = 10 / 64 is = 1 done by processor 0
-P-0000 ik = 11 / 64 is = 1 done by processor 0
-P-0000 ik = 12 / 64 is = 1 done by processor 0
-P-0000 ik = 13 / 64 is = 1 done by processor 0
-P-0000 ik = 14 / 64 is = 1 done by processor 0
-P-0000 ik = 15 / 64 is = 1 done by processor 0
-P-0000 ik = 16 / 64 is = 1 done by processor 0
-P-0000 ik = 17 / 64 is = 1 done by processor 0
-P-0000 ik = 18 / 64 is = 1 done by processor 0
-P-0000 ik = 19 / 64 is = 1 done by processor 0
-P-0000 ik = 20 / 64 is = 1 done by processor 0
-P-0000 ik = 21 / 64 is = 1 done by processor 0
-P-0000 ik = 22 / 64 is = 1 done by processor 0
-P-0000 ik = 23 / 64 is = 1 done by processor 0
-P-0000 ik = 24 / 64 is = 1 done by processor 0
-P-0000 ik = 25 / 64 is = 1 done by processor 0
-P-0000 ik = 26 / 64 is = 1 done by processor 0
-P-0000 ik = 27 / 64 is = 1 done by processor 0
-P-0000 ik = 28 / 64 is = 1 done by processor 0
-P-0000 ik = 29 / 64 is = 1 done by processor 0
-P-0000 ik = 30 / 64 is = 1 done by processor 0
-P-0000 ik = 31 / 64 is = 1 done by processor 0
-P-0000 ik = 32 / 64 is = 1 done by processor 0
-P-0000 ik = 33 / 64 is = 1 done by processor 0
-P-0000 ik = 34 / 64 is = 1 done by processor 0
-P-0000 ik = 35 / 64 is = 1 done by processor 0
-P-0000 ik = 36 / 64 is = 1 done by processor 0
-P-0000 ik = 37 / 64 is = 1 done by processor 0
-P-0000 ik = 38 / 64 is = 1 done by processor 0
-P-0000 ik = 39 / 64 is = 1 done by processor 0
-P-0000 ik = 40 / 64 is = 1 done by processor 0
-P-0000 ik = 41 / 64 is = 1 done by processor 0
-P-0000 ik = 42 / 64 is = 1 done by processor 0
-P-0000 ik = 43 / 64 is = 1 done by processor 0
-P-0000 ik = 44 / 64 is = 1 done by processor 0
-P-0000 ik = 45 / 64 is = 1 done by processor 0
-P-0000 ik = 46 / 64 is = 1 done by processor 0
-P-0000 ik = 47 / 64 is = 1 done by processor 0
-P-0000 ik = 48 / 64 is = 1 done by processor 0
-P-0000 ik = 49 / 64 is = 1 done by processor 0
-P-0000 ik = 50 / 64 is = 1 done by processor 0
-P-0000 ik = 51 / 64 is = 1 done by processor 0
-P-0000 ik = 52 / 64 is = 1 done by processor 0
-P-0000 ik = 53 / 64 is = 1 done by processor 0
-P-0000 ik = 54 / 64 is = 1 done by processor 0
-P-0000 ik = 55 / 64 is = 1 done by processor 0
-P-0000 ik = 56 / 64 is = 1 done by processor 0
-P-0000 ik = 57 / 64 is = 1 done by processor 0
-P-0000 ik = 58 / 64 is = 1 done by processor 0
-P-0000 ik = 59 / 64 is = 1 done by processor 0
-P-0000 ik = 60 / 64 is = 1 done by processor 0
-P-0000 ik = 61 / 64 is = 1 done by processor 0
-P-0000 ik = 62 / 64 is = 1 done by processor 0
-P-0000 ik = 63 / 64 is = 1 done by processor 0
-P-0000 ik = 64 / 64 is = 1 done by processor 0
-P-0000 leave_test : synchronization done...
-P-0000 leave_test : synchronization done...
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
chi0(q = 8, omega = 1, G,G')
1 2 3 4 5 6 7 8 9
1 -21.782 0.040 -0.017 3.955 3.954 3.994 3.967 3.995 3.967
0.000 0.035 0.003 -0.017 -0.018 -0.019 0.038 -0.021 0.038
2 0.040-110.344 -0.039 40.499 40.493 -20.254 -20.269 -20.252 -20.271
-0.035 0.000 -0.024 0.012 0.011 35.055 -35.017 35.060 -35.021
3 -0.017 -0.039 -89.659 31.479 31.484 -15.735 -15.739 -15.738 -15.737
-0.003 0.024 0.000 0.007 0.010 -27.197 27.230 -27.200 27.236
4 3.955 40.499 31.479-102.371 -51.099 21.056 21.382 21.356 21.078
0.017 -0.012 -0.007 0.000 -0.002 -4.006 3.902 -3.917 4.015
5 3.954 40.493 31.484 -51.099-102.369 21.355 21.076 21.054 21.383
0.018 -0.011 -0.010 0.002 0.000 -3.926 4.008 -4.002 3.909
6 3.994 -20.254 -15.735 21.056 21.355-102.321 20.975 -51.016 21.260
0.019 -35.055 27.197 4.006 3.926 0.000 -4.024 -0.002 -3.920
7 3.967 -20.269 -15.739 21.382 21.076 20.975-102.336 21.260 -51.051
-0.038 35.017 -27.230 -3.902 -4.008 4.024 0.000 3.942 -0.002
8 3.995 -20.252 -15.738 21.356 21.054 -51.016 21.260-102.328 20.983
0.021 -35.060 27.200 3.917 4.002 0.002 -3.942 0.000 -4.024
9 3.967 -20.271 -15.737 21.078 21.383 21.260 -51.051 20.983-102.350
-0.038 35.021 -27.236 -4.015 -3.909 3.920 0.002 4.024 0.000
Symmetrical epsilon(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 23.016 -0.008 0.006 -0.596 -0.596 -0.602 -0.598 -0.602 -0.598
0.000 -0.007 -0.001 0.003 0.003 0.003 -0.006 0.003 -0.006
2 -0.008 5.461 0.003 -1.220 -1.220 0.610 0.611 0.610 0.611
0.007 0.000 0.002 0.000 0.000 -1.056 1.055 -1.056 1.055
3 0.006 0.003 11.069 -1.581 -1.581 0.790 0.790 0.790 0.790
0.001 -0.002 0.000 0.000 -0.001 1.366 -1.368 1.366 -1.368
4 -0.596 -1.220 -1.581 3.299 1.148 -0.473 -0.480 -0.480 -0.473
-0.003 0.000 0.000 0.000 0.000 0.090 -0.088 0.088 -0.090
5 -0.596 -1.220 -1.581 1.148 3.299 -0.480 -0.473 -0.473 -0.480
-0.003 0.000 0.001 0.000 0.000 0.088 -0.090 0.090 -0.088
6 -0.602 0.610 0.790 -0.473 -0.480 3.298 -0.471 1.146 -0.477
-0.003 1.056 -1.366 -0.090 -0.088 0.000 0.090 0.000 0.088
7 -0.598 0.611 0.790 -0.480 -0.473 -0.471 3.298 -0.477 1.147
0.006 -1.055 1.368 0.088 0.090 -0.090 0.000 -0.089 0.000
8 -0.602 0.610 0.790 -0.480 -0.473 1.146 -0.477 3.298 -0.471
-0.003 1.056 -1.366 -0.088 -0.090 0.000 0.089 0.000 0.090
9 -0.598 0.611 0.790 -0.473 -0.480 -0.477 1.147 -0.471 3.299
0.006 -1.055 1.368 0.090 0.088 -0.088 0.000 -0.090 0.000
Symmetrical epsilon^-1(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.053 0.000 0.000 0.004 0.004 0.004 0.004 0.004 0.004
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
2 0.000 0.316 0.000 0.022 0.022 -0.011 -0.011 -0.011 -0.011
0.000 0.000 0.000 0.000 0.000 0.019 -0.019 0.019 -0.019
3 0.000 0.000 0.159 0.015 0.015 -0.008 -0.008 -0.008 -0.008
0.000 0.000 0.000 0.000 0.000 -0.013 0.013 -0.013 0.013
4 0.004 0.022 0.015 0.441 -0.037 0.013 0.017 0.017 0.013
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000
5 0.004 0.022 0.015 -0.037 0.441 0.017 0.013 0.013 0.017
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
6 0.004 -0.011 -0.008 0.013 0.017 0.441 0.013 -0.037 0.016
0.000 -0.019 0.013 0.000 0.000 0.000 0.000 0.000 0.000
7 0.004 -0.011 -0.008 0.017 0.013 0.013 0.441 0.016 -0.037
0.000 0.019 -0.013 0.000 0.000 0.000 0.000 0.000 0.000
8 0.004 -0.011 -0.008 0.017 0.013 -0.037 0.016 0.441 0.013
0.000 -0.019 0.013 -0.001 0.000 0.000 0.000 0.000 0.000
9 0.004 -0.011 -0.008 0.013 0.017 0.016 -0.037 0.013 0.441
0.000 0.019 -0.013 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 :
250.91 [%]
--------------------------------------------------------------------------------
q-point number 9 q = ( 0.250000, 0.000000, 0.250000) [r.l.u.]
--------------------------------------------------------------------------------
use the completeness correction with the energy 43.89 [eV]
Use spectral method for the imaginary part = 0
Use symmetries to sum only over the IBZ_q = 0
Using faster algorithm based on time reversal symmetry.
Valence states in real and reciprocal space are supposed to be in memory.
Calculating chi0(q,omega,G,G")
Calculation status : 64 to be completed
-P-0000 ik = 1 / 64 is = 1 done by processor 0
-P-0000 ik = 2 / 64 is = 1 done by processor 0
-P-0000 ik = 3 / 64 is = 1 done by processor 0
-P-0000 ik = 4 / 64 is = 1 done by processor 0
-P-0000 ik = 5 / 64 is = 1 done by processor 0
-P-0000 ik = 6 / 64 is = 1 done by processor 0
-P-0000 ik = 7 / 64 is = 1 done by processor 0
-P-0000 ik = 8 / 64 is = 1 done by processor 0
-P-0000 ik = 9 / 64 is = 1 done by processor 0
-P-0000 ik = 10 / 64 is = 1 done by processor 0
-P-0000 ik = 11 / 64 is = 1 done by processor 0
-P-0000 ik = 12 / 64 is = 1 done by processor 0
-P-0000 ik = 13 / 64 is = 1 done by processor 0
-P-0000 ik = 14 / 64 is = 1 done by processor 0
-P-0000 ik = 15 / 64 is = 1 done by processor 0
-P-0000 ik = 16 / 64 is = 1 done by processor 0
-P-0000 ik = 17 / 64 is = 1 done by processor 0
-P-0000 ik = 18 / 64 is = 1 done by processor 0
-P-0000 ik = 19 / 64 is = 1 done by processor 0
-P-0000 ik = 20 / 64 is = 1 done by processor 0
-P-0000 ik = 21 / 64 is = 1 done by processor 0
-P-0000 ik = 22 / 64 is = 1 done by processor 0
-P-0000 ik = 23 / 64 is = 1 done by processor 0
-P-0000 ik = 24 / 64 is = 1 done by processor 0
-P-0000 ik = 25 / 64 is = 1 done by processor 0
-P-0000 ik = 26 / 64 is = 1 done by processor 0
-P-0000 ik = 27 / 64 is = 1 done by processor 0
-P-0000 ik = 28 / 64 is = 1 done by processor 0
-P-0000 ik = 29 / 64 is = 1 done by processor 0
-P-0000 ik = 30 / 64 is = 1 done by processor 0
-P-0000 ik = 31 / 64 is = 1 done by processor 0
-P-0000 ik = 32 / 64 is = 1 done by processor 0
-P-0000 ik = 33 / 64 is = 1 done by processor 0
-P-0000 ik = 34 / 64 is = 1 done by processor 0
-P-0000 ik = 35 / 64 is = 1 done by processor 0
-P-0000 ik = 36 / 64 is = 1 done by processor 0
-P-0000 ik = 37 / 64 is = 1 done by processor 0
-P-0000 ik = 38 / 64 is = 1 done by processor 0
-P-0000 ik = 39 / 64 is = 1 done by processor 0
-P-0000 ik = 40 / 64 is = 1 done by processor 0
-P-0000 ik = 41 / 64 is = 1 done by processor 0
-P-0000 ik = 42 / 64 is = 1 done by processor 0
-P-0000 ik = 43 / 64 is = 1 done by processor 0
-P-0000 ik = 44 / 64 is = 1 done by processor 0
-P-0000 ik = 45 / 64 is = 1 done by processor 0
-P-0000 ik = 46 / 64 is = 1 done by processor 0
-P-0000 ik = 47 / 64 is = 1 done by processor 0
-P-0000 ik = 48 / 64 is = 1 done by processor 0
-P-0000 ik = 49 / 64 is = 1 done by processor 0
-P-0000 ik = 50 / 64 is = 1 done by processor 0
-P-0000 ik = 51 / 64 is = 1 done by processor 0
-P-0000 ik = 52 / 64 is = 1 done by processor 0
-P-0000 ik = 53 / 64 is = 1 done by processor 0
-P-0000 ik = 54 / 64 is = 1 done by processor 0
-P-0000 ik = 55 / 64 is = 1 done by processor 0
-P-0000 ik = 56 / 64 is = 1 done by processor 0
-P-0000 ik = 57 / 64 is = 1 done by processor 0
-P-0000 ik = 58 / 64 is = 1 done by processor 0
-P-0000 ik = 59 / 64 is = 1 done by processor 0
-P-0000 ik = 60 / 64 is = 1 done by processor 0
-P-0000 ik = 61 / 64 is = 1 done by processor 0
-P-0000 ik = 62 / 64 is = 1 done by processor 0
-P-0000 ik = 63 / 64 is = 1 done by processor 0
-P-0000 ik = 64 / 64 is = 1 done by processor 0
-P-0000 leave_test : synchronization done...
-P-0000 leave_test : synchronization done...
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
chi0(q = 9, omega = 1, G,G')
1 2 3 4 5 6 7 8 9
1 -62.095 0.057 0.680 11.328 11.076 10.900 11.355 10.431 11.134
0.000 0.037 -1.213 0.312 1.103 -0.024 -0.288 -0.023 -1.080
2 0.057-106.187 0.883 36.189 38.631 -17.898 -17.520 -20.354 -18.390
-0.037 0.000 1.595 -0.663 -1.059 30.970 -31.645 35.211 -33.947
3 0.680 0.883 -92.336 31.322 32.017 -15.644 -15.096 -16.520 -15.254
1.213 -1.595 0.000 0.647 0.870 -27.041 27.434 -28.556 28.115
4 11.328 36.189 31.322 -99.508 -49.824 17.659 17.050 20.301 17.823
-0.312 0.663 -0.647 0.000 -0.097 -2.108 1.977 -2.882 2.792
5 11.076 38.631 32.017 -49.824-103.777 18.994 17.823 21.342 19.294
-1.103 1.059 -0.870 0.097 0.000 -2.312 2.787 -3.344 3.545
6 10.900 -17.898 -15.644 17.659 18.994 -97.550 17.595 -49.777 18.898
0.024 -30.970 27.041 2.108 2.312 0.000 -2.121 -0.007 -2.309
7 11.355 -17.520 -15.096 17.050 17.823 17.595 -99.482 20.214 -49.787
0.288 31.645 -27.434 -1.977 -2.787 2.121 0.000 2.902 0.076
8 10.431 -20.354 -16.520 20.301 21.342 -49.777 20.214-106.013 21.239
0.023 -35.211 28.556 2.882 3.344 0.007 -2.902 0.000 -3.357
9 11.134 -18.390 -15.254 17.823 19.294 18.898 -49.787 21.239-103.751
1.080 33.947 -28.115 -2.792 -3.545 2.309 -0.076 3.357 0.000
Symmetrical epsilon(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 17.735 -0.006 -0.104 -0.771 -0.954 -0.681 -0.773 -1.073 -0.959
0.000 -0.004 0.185 -0.021 -0.095 0.002 0.020 0.002 0.093
2 -0.006 4.868 -0.049 -0.906 -1.223 0.411 0.439 0.770 0.582
0.004 0.000 -0.089 0.017 0.034 -0.711 0.792 -1.331 1.074
3 -0.104 -0.049 8.943 -1.205 -1.557 0.552 0.581 0.960 0.742
-0.185 0.089 0.000 -0.025 -0.042 0.955 -1.055 1.659 -1.367
4 -0.771 -0.906 -1.205 2.712 1.084 -0.279 -0.293 -0.528 -0.388
0.021 -0.017 0.025 0.000 0.002 0.033 -0.034 0.075 -0.061
5 -0.954 -1.223 -1.557 1.084 3.854 -0.379 -0.388 -0.701 -0.531
0.095 -0.034 0.042 -0.002 0.000 0.046 -0.061 0.110 -0.097
6 -0.681 0.411 0.552 -0.279 -0.379 2.413 -0.278 1.187 -0.377
-0.002 0.711 -0.955 -0.033 -0.046 0.000 0.033 0.000 0.046
7 -0.773 0.439 0.581 -0.293 -0.388 -0.278 2.711 -0.525 1.083
-0.020 -0.792 1.055 0.034 0.061 -0.033 0.000 -0.075 -0.002
8 -1.073 0.770 0.960 -0.528 -0.701 1.187 -0.525 5.161 -0.698
-0.002 1.331 -1.659 -0.075 -0.110 0.000 0.075 0.000 0.110
9 -0.959 0.582 0.742 -0.388 -0.531 -0.377 1.083 -0.698 3.853
-0.093 -1.074 1.367 0.061 0.097 -0.046 0.002 -0.110 0.000
Symmetrical epsilon^-1(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.088 0.000 0.001 0.008 0.006 0.008 0.008 0.003 0.006
0.000 0.001 -0.001 0.000 0.001 0.000 0.000 0.000 -0.001
2 0.000 0.338 0.001 0.022 0.022 -0.011 -0.011 -0.010 -0.010
-0.001 0.000 0.001 0.000 0.000 0.019 -0.019 0.017 -0.019
3 0.001 0.001 0.193 0.019 0.016 -0.009 -0.010 -0.005 -0.007
0.001 -0.001 0.000 0.000 0.001 -0.016 0.017 -0.009 0.014
4 0.008 0.022 0.019 0.505 -0.035 0.012 0.015 0.016 0.013
0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.000 0.000
5 0.006 0.022 0.016 -0.035 0.394 0.015 0.013 0.013 0.017
-0.001 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000
6 0.008 -0.011 -0.009 0.012 0.015 0.545 0.012 -0.034 0.015
0.000 -0.019 0.016 0.000 0.000 0.000 0.000 0.000 0.000
7 0.008 -0.011 -0.010 0.015 0.013 0.012 0.505 0.016 -0.035
0.000 0.019 -0.017 0.001 0.000 0.000 0.000 0.000 0.000
8 0.003 -0.010 -0.005 0.016 0.013 -0.034 0.016 0.317 0.013
0.000 -0.017 0.009 0.000 0.000 0.000 0.000 0.000 0.000
9 0.006 -0.010 -0.007 0.013 0.017 0.015 -0.035 0.013 0.394
0.001 0.019 -0.014 0.000 0.000 0.000 0.000 0.000 0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 9 :
131.96 [%]
--------------------------------------------------------------------------------
q-point number 10 q = ( 0.500000, 0.000000, 0.250000) [r.l.u.]
--------------------------------------------------------------------------------
use the completeness correction with the energy 43.89 [eV]
Use spectral method for the imaginary part = 0
Use symmetries to sum only over the IBZ_q = 0
Using faster algorithm based on time reversal symmetry.
Valence states in real and reciprocal space are supposed to be in memory.
Calculating chi0(q,omega,G,G")
Calculation status : 64 to be completed
-P-0000 ik = 1 / 64 is = 1 done by processor 0
-P-0000 ik = 2 / 64 is = 1 done by processor 0
-P-0000 ik = 3 / 64 is = 1 done by processor 0
-P-0000 ik = 4 / 64 is = 1 done by processor 0
-P-0000 ik = 5 / 64 is = 1 done by processor 0
-P-0000 ik = 6 / 64 is = 1 done by processor 0
-P-0000 ik = 7 / 64 is = 1 done by processor 0
-P-0000 ik = 8 / 64 is = 1 done by processor 0
-P-0000 ik = 9 / 64 is = 1 done by processor 0
-P-0000 ik = 10 / 64 is = 1 done by processor 0
-P-0000 ik = 11 / 64 is = 1 done by processor 0
-P-0000 ik = 12 / 64 is = 1 done by processor 0
-P-0000 ik = 13 / 64 is = 1 done by processor 0
-P-0000 ik = 14 / 64 is = 1 done by processor 0
-P-0000 ik = 15 / 64 is = 1 done by processor 0
-P-0000 ik = 16 / 64 is = 1 done by processor 0
-P-0000 ik = 17 / 64 is = 1 done by processor 0
-P-0000 ik = 18 / 64 is = 1 done by processor 0
-P-0000 ik = 19 / 64 is = 1 done by processor 0
-P-0000 ik = 20 / 64 is = 1 done by processor 0
-P-0000 ik = 21 / 64 is = 1 done by processor 0
-P-0000 ik = 22 / 64 is = 1 done by processor 0
-P-0000 ik = 23 / 64 is = 1 done by processor 0
-P-0000 ik = 24 / 64 is = 1 done by processor 0
-P-0000 ik = 25 / 64 is = 1 done by processor 0
-P-0000 ik = 26 / 64 is = 1 done by processor 0
-P-0000 ik = 27 / 64 is = 1 done by processor 0
-P-0000 ik = 28 / 64 is = 1 done by processor 0
-P-0000 ik = 29 / 64 is = 1 done by processor 0
-P-0000 ik = 30 / 64 is = 1 done by processor 0
-P-0000 ik = 31 / 64 is = 1 done by processor 0
-P-0000 ik = 32 / 64 is = 1 done by processor 0
-P-0000 ik = 33 / 64 is = 1 done by processor 0
-P-0000 ik = 34 / 64 is = 1 done by processor 0
-P-0000 ik = 35 / 64 is = 1 done by processor 0
-P-0000 ik = 36 / 64 is = 1 done by processor 0
-P-0000 ik = 37 / 64 is = 1 done by processor 0
-P-0000 ik = 38 / 64 is = 1 done by processor 0
-P-0000 ik = 39 / 64 is = 1 done by processor 0
-P-0000 ik = 40 / 64 is = 1 done by processor 0
-P-0000 ik = 41 / 64 is = 1 done by processor 0
-P-0000 ik = 42 / 64 is = 1 done by processor 0
-P-0000 ik = 43 / 64 is = 1 done by processor 0
-P-0000 ik = 44 / 64 is = 1 done by processor 0
-P-0000 ik = 45 / 64 is = 1 done by processor 0
-P-0000 ik = 46 / 64 is = 1 done by processor 0
-P-0000 ik = 47 / 64 is = 1 done by processor 0
-P-0000 ik = 48 / 64 is = 1 done by processor 0
-P-0000 ik = 49 / 64 is = 1 done by processor 0
-P-0000 ik = 50 / 64 is = 1 done by processor 0
-P-0000 ik = 51 / 64 is = 1 done by processor 0
-P-0000 ik = 52 / 64 is = 1 done by processor 0
-P-0000 ik = 53 / 64 is = 1 done by processor 0
-P-0000 ik = 54 / 64 is = 1 done by processor 0
-P-0000 ik = 55 / 64 is = 1 done by processor 0
-P-0000 ik = 56 / 64 is = 1 done by processor 0
-P-0000 ik = 57 / 64 is = 1 done by processor 0
-P-0000 ik = 58 / 64 is = 1 done by processor 0
-P-0000 ik = 59 / 64 is = 1 done by processor 0
-P-0000 ik = 60 / 64 is = 1 done by processor 0
-P-0000 ik = 61 / 64 is = 1 done by processor 0
-P-0000 ik = 62 / 64 is = 1 done by processor 0
-P-0000 ik = 63 / 64 is = 1 done by processor 0
-P-0000 ik = 64 / 64 is = 1 done by processor 0
-P-0000 leave_test : synchronization done...
-P-0000 leave_test : synchronization done...
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
chi0(q = 10, omega = 1, G,G')
1 2 3 4 5 6 7 8 9
1 -99.051 1.011 0.269 16.428 18.149 13.292 16.507 16.630 18.255
0.000 1.661 -0.442 -0.763 0.291 -0.008 0.776 -0.002 -0.288
2 1.011 -96.551 0.405 28.812 32.798 -13.498 -14.290 -16.771 -15.785
-1.661 0.000 0.766 -0.121 -0.693 23.360 -24.999 29.028 -28.724
3 0.269 0.405 -97.528 31.034 34.666 -13.372 -15.202 -15.929 -17.005
0.442 -0.766 0.000 0.362 0.395 -23.118 27.047 -27.544 30.175
4 16.428 28.812 31.034 -94.094 -45.205 13.127 13.280 16.374 14.860
0.763 0.121 -0.362 0.000 0.035 -0.325 -0.929 -0.172 -0.639
5 18.149 32.798 34.666 -45.205-102.896 14.755 14.846 18.249 17.360
-0.291 0.693 -0.395 -0.035 0.000 -0.165 -0.654 0.292 0.006
6 13.292 -13.498 -13.372 13.127 14.755 -88.183 13.064 -40.218 14.678
0.008 -23.360 23.118 0.325 0.165 0.000 -0.328 -0.004 -0.157
7 16.507 -14.290 -15.202 13.280 14.846 13.064 -94.072 16.306 -45.202
-0.776 24.999 -27.047 0.929 0.654 0.328 0.000 0.177 -0.063
8 16.630 -16.771 -15.929 16.374 18.249 -40.218 16.306 -99.053 18.160
0.002 -29.028 27.544 0.172 -0.292 0.004 -0.177 0.000 0.290
9 18.255 -15.785 -17.005 14.860 17.360 14.678 -45.202 18.160-102.907
0.288 28.724 -30.175 0.639 -0.006 0.157 0.063 -0.290 0.000
Symmetrical epsilon(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 9.342 -0.049 -0.018 -0.543 -0.908 -0.388 -0.545 -1.401 -0.913
0.000 -0.081 0.029 0.025 -0.015 0.000 -0.026 0.000 0.014
2 -0.049 3.711 -0.015 -0.550 -0.947 0.227 0.273 0.816 0.456
0.081 0.000 -0.029 0.002 0.020 -0.393 0.477 -1.412 0.830
3 -0.018 -0.015 5.929 -0.794 -1.344 0.302 0.389 1.039 0.659
-0.029 0.029 0.000 -0.009 -0.015 0.522 -0.692 1.797 -1.169
4 -0.543 -0.550 -0.794 2.219 0.887 -0.150 -0.172 -0.541 -0.292
-0.025 -0.002 0.009 0.000 -0.001 0.004 0.012 0.006 0.013
5 -0.908 -0.947 -1.344 0.887 4.059 -0.256 -0.291 -0.913 -0.516
0.015 -0.020 0.015 0.001 0.000 0.003 0.013 -0.015 0.000
6 -0.388 0.227 0.302 -0.150 -0.256 1.891 -0.149 1.173 -0.254
0.000 0.393 -0.522 -0.004 -0.003 0.000 0.004 0.000 0.003
7 -0.545 0.273 0.389 -0.172 -0.291 -0.149 2.219 -0.539 0.887
0.026 -0.477 0.692 -0.012 -0.013 -0.004 0.000 -0.006 0.001
8 -1.401 0.816 1.039 -0.541 -0.913 1.173 -0.539 9.342 -0.909
0.000 1.412 -1.797 -0.006 0.015 0.000 0.006 0.000 -0.015
9 -0.913 0.456 0.659 -0.292 -0.516 -0.254 0.887 -0.909 4.059
-0.014 -0.830 1.169 -0.013 0.000 -0.003 -0.001 0.015 0.000
Symmetrical epsilon^-1(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.188 0.001 0.001 0.011 0.010 0.009 0.011 0.004 0.010
0.000 0.002 -0.001 0.000 0.001 0.000 0.000 0.000 -0.001
2 0.001 0.395 0.001 0.021 0.022 -0.010 -0.011 -0.007 -0.010
-0.002 0.000 0.001 0.000 -0.001 0.017 -0.019 0.013 -0.019
3 0.001 0.001 0.275 0.023 0.021 -0.009 -0.011 -0.003 -0.010
0.001 -0.001 0.000 0.000 0.001 -0.016 0.020 -0.006 0.019
4 0.011 0.021 0.023 0.572 -0.031 0.011 0.014 0.013 0.012
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001
5 0.010 0.022 0.021 -0.031 0.377 0.013 0.012 0.010 0.018
-0.001 0.001 -0.001 0.000 0.000 0.000 -0.001 0.001 0.000
6 0.009 -0.010 -0.009 0.011 0.013 0.626 0.010 -0.026 0.013
0.000 -0.017 0.016 0.000 0.000 0.000 0.000 0.000 0.000
7 0.011 -0.011 -0.011 0.014 0.012 0.010 0.572 0.013 -0.030
0.000 0.019 -0.020 0.000 0.001 0.000 0.000 0.000 0.000
8 0.004 -0.007 -0.003 0.013 0.010 -0.026 0.013 0.188 0.010
0.000 -0.013 0.006 0.000 -0.001 0.000 0.000 0.000 0.001
9 0.010 -0.010 -0.010 0.012 0.018 0.013 -0.030 0.010 0.377
0.001 0.019 -0.019 0.001 0.000 0.000 0.000 -0.001 0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 10 :
109.89 [%]
--------------------------------------------------------------------------------
q-point number 11 q = ( 0.000000, 0.250000, 0.250000) [r.l.u.]
--------------------------------------------------------------------------------
use the completeness correction with the energy 43.89 [eV]
Use spectral method for the imaginary part = 0
Use symmetries to sum only over the IBZ_q = 0
Using faster algorithm based on time reversal symmetry.
Valence states in real and reciprocal space are supposed to be in memory.
Calculating chi0(q,omega,G,G")
Calculation status : 64 to be completed
-P-0000 ik = 1 / 64 is = 1 done by processor 0
-P-0000 ik = 2 / 64 is = 1 done by processor 0
-P-0000 ik = 3 / 64 is = 1 done by processor 0
-P-0000 ik = 4 / 64 is = 1 done by processor 0
-P-0000 ik = 5 / 64 is = 1 done by processor 0
-P-0000 ik = 6 / 64 is = 1 done by processor 0
-P-0000 ik = 7 / 64 is = 1 done by processor 0
-P-0000 ik = 8 / 64 is = 1 done by processor 0
-P-0000 ik = 9 / 64 is = 1 done by processor 0
-P-0000 ik = 10 / 64 is = 1 done by processor 0
-P-0000 ik = 11 / 64 is = 1 done by processor 0
-P-0000 ik = 12 / 64 is = 1 done by processor 0
-P-0000 ik = 13 / 64 is = 1 done by processor 0
-P-0000 ik = 14 / 64 is = 1 done by processor 0
-P-0000 ik = 15 / 64 is = 1 done by processor 0
-P-0000 ik = 16 / 64 is = 1 done by processor 0
-P-0000 ik = 17 / 64 is = 1 done by processor 0
-P-0000 ik = 18 / 64 is = 1 done by processor 0
-P-0000 ik = 19 / 64 is = 1 done by processor 0
-P-0000 ik = 20 / 64 is = 1 done by processor 0
-P-0000 ik = 21 / 64 is = 1 done by processor 0
-P-0000 ik = 22 / 64 is = 1 done by processor 0
-P-0000 ik = 23 / 64 is = 1 done by processor 0
-P-0000 ik = 24 / 64 is = 1 done by processor 0
-P-0000 ik = 25 / 64 is = 1 done by processor 0
-P-0000 ik = 26 / 64 is = 1 done by processor 0
-P-0000 ik = 27 / 64 is = 1 done by processor 0
-P-0000 ik = 28 / 64 is = 1 done by processor 0
-P-0000 ik = 29 / 64 is = 1 done by processor 0
-P-0000 ik = 30 / 64 is = 1 done by processor 0
-P-0000 ik = 31 / 64 is = 1 done by processor 0
-P-0000 ik = 32 / 64 is = 1 done by processor 0
-P-0000 ik = 33 / 64 is = 1 done by processor 0
-P-0000 ik = 34 / 64 is = 1 done by processor 0
-P-0000 ik = 35 / 64 is = 1 done by processor 0
-P-0000 ik = 36 / 64 is = 1 done by processor 0
-P-0000 ik = 37 / 64 is = 1 done by processor 0
-P-0000 ik = 38 / 64 is = 1 done by processor 0
-P-0000 ik = 39 / 64 is = 1 done by processor 0
-P-0000 ik = 40 / 64 is = 1 done by processor 0
-P-0000 ik = 41 / 64 is = 1 done by processor 0
-P-0000 ik = 42 / 64 is = 1 done by processor 0
-P-0000 ik = 43 / 64 is = 1 done by processor 0
-P-0000 ik = 44 / 64 is = 1 done by processor 0
-P-0000 ik = 45 / 64 is = 1 done by processor 0
-P-0000 ik = 46 / 64 is = 1 done by processor 0
-P-0000 ik = 47 / 64 is = 1 done by processor 0
-P-0000 ik = 48 / 64 is = 1 done by processor 0
-P-0000 ik = 49 / 64 is = 1 done by processor 0
-P-0000 ik = 50 / 64 is = 1 done by processor 0
-P-0000 ik = 51 / 64 is = 1 done by processor 0
-P-0000 ik = 52 / 64 is = 1 done by processor 0
-P-0000 ik = 53 / 64 is = 1 done by processor 0
-P-0000 ik = 54 / 64 is = 1 done by processor 0
-P-0000 ik = 55 / 64 is = 1 done by processor 0
-P-0000 ik = 56 / 64 is = 1 done by processor 0
-P-0000 ik = 57 / 64 is = 1 done by processor 0
-P-0000 ik = 58 / 64 is = 1 done by processor 0
-P-0000 ik = 59 / 64 is = 1 done by processor 0
-P-0000 ik = 60 / 64 is = 1 done by processor 0
-P-0000 ik = 61 / 64 is = 1 done by processor 0
-P-0000 ik = 62 / 64 is = 1 done by processor 0
-P-0000 ik = 63 / 64 is = 1 done by processor 0
-P-0000 ik = 64 / 64 is = 1 done by processor 0
-P-0000 leave_test : synchronization done...
-P-0000 leave_test : synchronization done...
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
chi0(q = 11, omega = 1, G,G')
1 2 3 4 5 6 7 8 9
1 -62.089 0.040 -1.408 10.876 10.370 11.364 11.126 11.129 11.361
0.000 0.011 -0.005 0.003 0.001 -0.361 1.141 -1.132 0.349
2 0.040-106.201 -1.899 35.775 40.685 -18.692 -20.270 -20.251 -18.708
-0.011 0.000 -0.015 0.013 0.008 30.976 -32.871 32.894 -30.960
3 -1.408 -1.899 -92.328 31.287 33.033 -16.220 -16.753 -16.752 -16.215
0.005 0.015 0.000 0.008 0.016 -26.736 27.280 -27.261 26.760
4 10.876 35.775 31.287 -97.598 -49.849 17.656 19.002 18.986 17.675
-0.003 -0.013 -0.008 0.000 0.002 -2.103 2.303 -2.302 2.120
5 10.370 40.685 33.033 -49.849-106.039 20.303 21.337 21.335 20.325
-0.001 -0.008 -0.016 -0.002 0.000 -2.886 3.358 -3.345 2.878
6 11.364 -18.692 -16.220 17.656 20.303 -99.472 17.734 -49.747 16.936
0.361 -30.976 26.736 2.103 2.886 0.000 -2.800 0.089 -1.982
7 11.126 -20.270 -16.753 19.002 21.337 17.734-103.745 19.199 -49.774
-1.141 32.871 -27.280 -2.303 -3.358 2.800 0.000 3.574 0.076
8 11.129 -20.251 -16.752 18.986 21.335 -49.747 19.199-103.746 17.734
1.132 -32.894 27.261 2.302 3.345 -0.089 -3.574 0.000 -2.790
9 11.361 -18.708 -16.215 17.675 20.325 16.936 -49.774 17.734 -99.481
-0.349 30.960 -26.760 -2.120 -2.878 1.982 -0.076 2.790 0.000
Symmetrical epsilon(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 17.734 -0.004 0.214 -0.680 -1.066 -0.774 -0.958 -0.958 -0.774
0.000 -0.001 0.001 0.000 0.000 0.025 -0.098 0.097 -0.024
2 -0.004 4.868 0.106 -0.822 -1.538 0.468 0.642 0.641 0.468
0.001 0.000 0.001 0.000 0.000 -0.775 1.040 -1.041 0.775
3 0.214 0.106 8.942 -1.105 -1.919 0.624 0.815 0.815 0.624
-0.001 -0.001 0.000 0.000 -0.001 1.028 -1.327 1.326 -1.029
4 -0.680 -0.822 -1.105 2.414 1.189 -0.279 -0.379 -0.379 -0.279
0.000 0.000 0.000 0.000 0.000 0.033 -0.046 0.046 -0.033
5 -1.066 -1.538 -1.919 1.189 5.162 -0.528 -0.701 -0.701 -0.528
0.000 0.000 0.001 0.000 0.000 0.075 -0.110 0.110 -0.075
6 -0.774 0.468 0.624 -0.279 -0.528 2.711 -0.386 1.082 -0.291
-0.025 0.775 -1.028 -0.033 -0.075 0.000 0.061 -0.002 0.034
7 -0.958 0.642 0.815 -0.379 -0.701 -0.386 3.853 -0.528 1.083
0.098 -1.040 1.327 0.046 0.110 -0.061 0.000 -0.098 -0.002
8 -0.958 0.641 0.815 -0.379 -0.701 1.082 -0.528 3.853 -0.386
-0.097 1.041 -1.326 -0.046 -0.110 0.002 0.098 0.000 0.061
9 -0.774 0.468 0.624 -0.279 -0.528 -0.291 1.083 -0.386 2.711
0.024 -0.775 1.029 0.033 0.075 -0.034 0.002 -0.061 0.000
Symmetrical epsilon^-1(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.088 -0.001 -0.001 0.008 0.002 0.008 0.006 0.006 0.008
0.000 0.000 0.000 0.000 0.000 0.000 0.001 -0.001 0.000
2 -0.001 0.337 -0.001 0.021 0.020 -0.011 -0.011 -0.011 -0.011
0.000 0.000 0.000 0.000 0.000 0.019 -0.019 0.019 -0.019
3 -0.001 -0.001 0.193 0.019 0.011 -0.010 -0.008 -0.008 -0.010
0.000 0.000 0.000 0.000 0.000 -0.017 0.014 -0.014 0.017
4 0.008 0.021 0.019 0.545 -0.034 0.012 0.015 0.015 0.012
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
5 0.002 0.020 0.011 -0.034 0.317 0.016 0.013 0.013 0.016
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
6 0.008 -0.011 -0.010 0.012 0.016 0.505 0.013 -0.035 0.015
0.000 -0.019 0.017 0.000 0.000 0.000 0.001 0.000 0.001
7 0.006 -0.011 -0.008 0.015 0.013 0.013 0.394 0.017 -0.035
-0.001 0.019 -0.014 0.000 0.000 -0.001 0.000 0.000 0.000
8 0.006 -0.011 -0.008 0.015 0.013 -0.035 0.017 0.394 0.013
0.001 -0.019 0.014 0.000 0.000 0.000 0.000 0.000 0.001
9 0.008 -0.011 -0.010 0.012 0.016 0.015 -0.035 0.013 0.505
0.000 0.019 -0.017 0.000 0.000 -0.001 0.000 -0.001 0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 11 :
132.07 [%]
--------------------------------------------------------------------------------
q-point number 12 q = ( 0.250000, 0.250000, 0.250000) [r.l.u.]
--------------------------------------------------------------------------------
use the completeness correction with the energy 43.89 [eV]
Use spectral method for the imaginary part = 0
Use symmetries to sum only over the IBZ_q = 0
Using faster algorithm based on time reversal symmetry.
Valence states in real and reciprocal space are supposed to be in memory.
Calculating chi0(q,omega,G,G")
Calculation status : 64 to be completed
-P-0000 ik = 1 / 64 is = 1 done by processor 0
-P-0000 ik = 2 / 64 is = 1 done by processor 0
-P-0000 ik = 3 / 64 is = 1 done by processor 0
-P-0000 ik = 4 / 64 is = 1 done by processor 0
-P-0000 ik = 5 / 64 is = 1 done by processor 0
-P-0000 ik = 6 / 64 is = 1 done by processor 0
-P-0000 ik = 7 / 64 is = 1 done by processor 0
-P-0000 ik = 8 / 64 is = 1 done by processor 0
-P-0000 ik = 9 / 64 is = 1 done by processor 0
-P-0000 ik = 10 / 64 is = 1 done by processor 0
-P-0000 ik = 11 / 64 is = 1 done by processor 0
-P-0000 ik = 12 / 64 is = 1 done by processor 0
-P-0000 ik = 13 / 64 is = 1 done by processor 0
-P-0000 ik = 14 / 64 is = 1 done by processor 0
-P-0000 ik = 15 / 64 is = 1 done by processor 0
-P-0000 ik = 16 / 64 is = 1 done by processor 0
-P-0000 ik = 17 / 64 is = 1 done by processor 0
-P-0000 ik = 18 / 64 is = 1 done by processor 0
-P-0000 ik = 19 / 64 is = 1 done by processor 0
-P-0000 ik = 20 / 64 is = 1 done by processor 0
-P-0000 ik = 21 / 64 is = 1 done by processor 0
-P-0000 ik = 22 / 64 is = 1 done by processor 0
-P-0000 ik = 23 / 64 is = 1 done by processor 0
-P-0000 ik = 24 / 64 is = 1 done by processor 0
-P-0000 ik = 25 / 64 is = 1 done by processor 0
-P-0000 ik = 26 / 64 is = 1 done by processor 0
-P-0000 ik = 27 / 64 is = 1 done by processor 0
-P-0000 ik = 28 / 64 is = 1 done by processor 0
-P-0000 ik = 29 / 64 is = 1 done by processor 0
-P-0000 ik = 30 / 64 is = 1 done by processor 0
-P-0000 ik = 31 / 64 is = 1 done by processor 0
-P-0000 ik = 32 / 64 is = 1 done by processor 0
-P-0000 ik = 33 / 64 is = 1 done by processor 0
-P-0000 ik = 34 / 64 is = 1 done by processor 0
-P-0000 ik = 35 / 64 is = 1 done by processor 0
-P-0000 ik = 36 / 64 is = 1 done by processor 0
-P-0000 ik = 37 / 64 is = 1 done by processor 0
-P-0000 ik = 38 / 64 is = 1 done by processor 0
-P-0000 ik = 39 / 64 is = 1 done by processor 0
-P-0000 ik = 40 / 64 is = 1 done by processor 0
-P-0000 ik = 41 / 64 is = 1 done by processor 0
-P-0000 ik = 42 / 64 is = 1 done by processor 0
-P-0000 ik = 43 / 64 is = 1 done by processor 0
-P-0000 ik = 44 / 64 is = 1 done by processor 0
-P-0000 ik = 45 / 64 is = 1 done by processor 0
-P-0000 ik = 46 / 64 is = 1 done by processor 0
-P-0000 ik = 47 / 64 is = 1 done by processor 0
-P-0000 ik = 48 / 64 is = 1 done by processor 0
-P-0000 ik = 49 / 64 is = 1 done by processor 0
-P-0000 ik = 50 / 64 is = 1 done by processor 0
-P-0000 ik = 51 / 64 is = 1 done by processor 0
-P-0000 ik = 52 / 64 is = 1 done by processor 0
-P-0000 ik = 53 / 64 is = 1 done by processor 0
-P-0000 ik = 54 / 64 is = 1 done by processor 0
-P-0000 ik = 55 / 64 is = 1 done by processor 0
-P-0000 ik = 56 / 64 is = 1 done by processor 0
-P-0000 ik = 57 / 64 is = 1 done by processor 0
-P-0000 ik = 58 / 64 is = 1 done by processor 0
-P-0000 ik = 59 / 64 is = 1 done by processor 0
-P-0000 ik = 60 / 64 is = 1 done by processor 0
-P-0000 ik = 61 / 64 is = 1 done by processor 0
-P-0000 ik = 62 / 64 is = 1 done by processor 0
-P-0000 ik = 63 / 64 is = 1 done by processor 0
-P-0000 ik = 64 / 64 is = 1 done by processor 0
-P-0000 leave_test : synchronization done...
-P-0000 leave_test : synchronization done...
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
chi0(q = 12, omega = 1, G,G')
1 2 3 4 5 6 7 8 9
1 -91.348 -0.390 -1.486 14.274 16.617 14.320 15.282 16.695 15.290
0.000 0.809 -2.572 0.834 1.382 -0.870 1.005 -1.414 -0.953
2 -0.390 -98.840 -1.770 30.186 36.183 -16.161 -16.008 -19.679 -15.326
-0.809 0.000 2.952 -1.196 -1.803 25.511 -26.864 30.395 -27.250
3 -1.486 -1.770 -95.065 29.544 33.881 -15.595 -15.503 -17.990 -15.343
2.572 -2.952 0.000 0.941 1.223 -25.053 26.651 -28.679 26.714
4 14.274 30.186 29.544 -92.546 -45.268 14.953 14.427 17.800 14.114
-0.834 1.196 -0.941 0.000 0.026 -0.585 0.340 -0.720 0.924
5 16.617 36.183 33.881 -45.268-104.295 17.804 17.075 20.924 17.217
-1.382 1.803 -1.223 -0.026 0.000 -0.719 0.607 -0.748 1.379
6 14.320 -16.161 -15.595 14.953 17.804 -92.513 14.020 -45.198 14.325
0.870 -25.511 25.053 0.585 0.719 0.000 -0.920 -0.030 -0.328
7 15.282 -16.008 -15.503 14.427 17.075 14.020 -97.926 17.109 -45.458
-1.005 26.864 -26.651 -0.340 -0.607 0.920 0.000 1.408 0.035
8 16.695 -19.679 -17.990 17.800 20.924 -45.198 17.109-104.276 16.974
1.414 -30.395 28.679 0.720 0.748 0.030 -1.408 0.000 -0.605
9 15.290 -15.326 -15.343 14.114 17.217 14.325 -45.458 16.974 -97.956
0.953 27.250 -26.714 -0.924 -1.379 0.328 -0.035 0.605 0.000
Symmetrical epsilon(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 10.981 0.022 0.119 -0.511 -1.227 -0.512 -0.696 -1.233 -0.696
0.000 -0.047 0.206 -0.030 -0.102 0.031 -0.046 0.104 0.043
2 0.022 4.004 0.075 -0.570 -1.409 0.305 0.384 0.766 0.368
0.047 0.000 -0.125 0.023 0.070 -0.481 0.645 -1.184 0.655
3 0.119 0.075 6.570 -0.774 -1.832 0.409 0.517 0.973 0.512
-0.206 0.125 0.000 -0.025 -0.066 0.656 -0.889 1.551 -0.891
4 -0.511 -0.570 -0.774 2.084 1.095 -0.175 -0.215 -0.430 -0.210
0.030 -0.023 0.025 0.000 -0.001 0.007 -0.005 0.017 -0.014
5 -1.227 -1.409 -1.832 1.095 6.205 -0.431 -0.526 -1.044 -0.530
0.102 -0.070 0.066 0.001 0.000 0.017 -0.019 0.037 -0.042
6 -0.512 0.305 0.409 -0.175 -0.431 2.084 -0.209 1.093 -0.214
-0.031 0.481 -0.656 -0.007 -0.017 0.000 0.014 0.001 0.005
7 -0.696 0.384 0.517 -0.215 -0.526 -0.209 2.859 -0.527 0.863
0.046 -0.645 0.889 0.005 0.019 -0.014 0.000 -0.043 -0.001
8 -1.233 0.766 0.973 -0.430 -1.044 1.093 -0.527 6.204 -0.522
-0.104 1.184 -1.551 -0.017 -0.037 -0.001 0.043 0.000 0.019
9 -0.696 0.368 0.512 -0.210 -0.530 -0.214 0.863 -0.522 2.859
-0.043 -0.655 0.891 0.014 0.042 -0.005 0.001 -0.019 0.000
Symmetrical epsilon^-1(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.158 -0.001 -0.001 0.009 0.005 0.009 0.011 0.006 0.011
0.000 0.001 -0.001 0.000 0.001 0.000 0.002 -0.001 -0.001
2 -0.001 0.377 -0.001 0.021 0.019 -0.011 -0.011 -0.010 -0.011
-0.001 0.000 0.002 0.000 -0.001 0.018 -0.019 0.016 -0.019
3 -0.001 -0.001 0.251 0.020 0.013 -0.010 -0.011 -0.007 -0.011
0.001 -0.002 0.000 0.000 0.001 -0.017 0.019 -0.011 0.019
4 0.009 0.021 0.020 0.594 -0.030 0.011 0.014 0.014 0.011
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
5 0.005 0.019 0.013 -0.030 0.271 0.014 0.012 0.010 0.017
-0.001 0.001 -0.001 0.000 0.000 0.000 -0.001 0.000 0.000
6 0.009 -0.011 -0.010 0.011 0.014 0.594 0.011 -0.030 0.014
0.000 -0.018 0.017 0.000 0.000 0.000 0.000 0.000 0.000
7 0.011 -0.011 -0.011 0.014 0.012 0.011 0.482 0.016 -0.032
-0.002 0.019 -0.019 0.000 0.001 0.000 0.000 0.000 0.000
8 0.006 -0.010 -0.007 0.014 0.010 -0.030 0.016 0.271 0.012
0.001 -0.016 0.011 0.000 0.000 0.000 0.000 0.000 0.001
9 0.011 -0.011 -0.011 0.011 0.017 0.014 -0.032 0.012 0.482
0.001 0.019 -0.019 0.000 0.000 0.000 0.000 -0.001 0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 12 :
110.55 [%]
--------------------------------------------------------------------------------
q-point number 13 q = ( 0.500000, 0.250000, 0.250000) [r.l.u.]
--------------------------------------------------------------------------------
use the completeness correction with the energy 43.89 [eV]
Use spectral method for the imaginary part = 0
Use symmetries to sum only over the IBZ_q = 0
Using faster algorithm based on time reversal symmetry.
Valence states in real and reciprocal space are supposed to be in memory.
Calculating chi0(q,omega,G,G")
Calculation status : 64 to be completed
-P-0000 ik = 1 / 64 is = 1 done by processor 0
-P-0000 ik = 2 / 64 is = 1 done by processor 0
-P-0000 ik = 3 / 64 is = 1 done by processor 0
-P-0000 ik = 4 / 64 is = 1 done by processor 0
-P-0000 ik = 5 / 64 is = 1 done by processor 0
-P-0000 ik = 6 / 64 is = 1 done by processor 0
-P-0000 ik = 7 / 64 is = 1 done by processor 0
-P-0000 ik = 8 / 64 is = 1 done by processor 0
-P-0000 ik = 9 / 64 is = 1 done by processor 0
-P-0000 ik = 10 / 64 is = 1 done by processor 0
-P-0000 ik = 11 / 64 is = 1 done by processor 0
-P-0000 ik = 12 / 64 is = 1 done by processor 0
-P-0000 ik = 13 / 64 is = 1 done by processor 0
-P-0000 ik = 14 / 64 is = 1 done by processor 0
-P-0000 ik = 15 / 64 is = 1 done by processor 0
-P-0000 ik = 16 / 64 is = 1 done by processor 0
-P-0000 ik = 17 / 64 is = 1 done by processor 0
-P-0000 ik = 18 / 64 is = 1 done by processor 0
-P-0000 ik = 19 / 64 is = 1 done by processor 0
-P-0000 ik = 20 / 64 is = 1 done by processor 0
-P-0000 ik = 21 / 64 is = 1 done by processor 0
-P-0000 ik = 22 / 64 is = 1 done by processor 0
-P-0000 ik = 23 / 64 is = 1 done by processor 0
-P-0000 ik = 24 / 64 is = 1 done by processor 0
-P-0000 ik = 25 / 64 is = 1 done by processor 0
-P-0000 ik = 26 / 64 is = 1 done by processor 0
-P-0000 ik = 27 / 64 is = 1 done by processor 0
-P-0000 ik = 28 / 64 is = 1 done by processor 0
-P-0000 ik = 29 / 64 is = 1 done by processor 0
-P-0000 ik = 30 / 64 is = 1 done by processor 0
-P-0000 ik = 31 / 64 is = 1 done by processor 0
-P-0000 ik = 32 / 64 is = 1 done by processor 0
-P-0000 ik = 33 / 64 is = 1 done by processor 0
-P-0000 ik = 34 / 64 is = 1 done by processor 0
-P-0000 ik = 35 / 64 is = 1 done by processor 0
-P-0000 ik = 36 / 64 is = 1 done by processor 0
-P-0000 ik = 37 / 64 is = 1 done by processor 0
-P-0000 ik = 38 / 64 is = 1 done by processor 0
-P-0000 ik = 39 / 64 is = 1 done by processor 0
-P-0000 ik = 40 / 64 is = 1 done by processor 0
-P-0000 ik = 41 / 64 is = 1 done by processor 0
-P-0000 ik = 42 / 64 is = 1 done by processor 0
-P-0000 ik = 43 / 64 is = 1 done by processor 0
-P-0000 ik = 44 / 64 is = 1 done by processor 0
-P-0000 ik = 45 / 64 is = 1 done by processor 0
-P-0000 ik = 46 / 64 is = 1 done by processor 0
-P-0000 ik = 47 / 64 is = 1 done by processor 0
-P-0000 ik = 48 / 64 is = 1 done by processor 0
-P-0000 ik = 49 / 64 is = 1 done by processor 0
-P-0000 ik = 50 / 64 is = 1 done by processor 0
-P-0000 ik = 51 / 64 is = 1 done by processor 0
-P-0000 ik = 52 / 64 is = 1 done by processor 0
-P-0000 ik = 53 / 64 is = 1 done by processor 0
-P-0000 ik = 54 / 64 is = 1 done by processor 0
-P-0000 ik = 55 / 64 is = 1 done by processor 0
-P-0000 ik = 56 / 64 is = 1 done by processor 0
-P-0000 ik = 57 / 64 is = 1 done by processor 0
-P-0000 ik = 58 / 64 is = 1 done by processor 0
-P-0000 ik = 59 / 64 is = 1 done by processor 0
-P-0000 ik = 60 / 64 is = 1 done by processor 0
-P-0000 ik = 61 / 64 is = 1 done by processor 0
-P-0000 ik = 62 / 64 is = 1 done by processor 0
-P-0000 ik = 63 / 64 is = 1 done by processor 0
-P-0000 ik = 64 / 64 is = 1 done by processor 0
-P-0000 leave_test : synchronization done...
-P-0000 leave_test : synchronization done...
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
chi0(q = 13, omega = 1, G,G')
1 2 3 4 5 6 7 8 9
1-104.302 -0.165 -2.926 15.318 20.812 12.333 15.904 16.697 17.089
0.000 2.272 -0.583 -0.313 -0.757 -0.732 2.506 -1.397 0.603
2 -0.165 -94.628 -2.184 25.496 33.043 -12.056 -14.238 -16.246 -14.768
-2.272 0.000 0.675 -0.087 -0.388 19.732 -22.360 25.298 -24.798
3 -2.926 -2.184 -99.110 28.125 37.104 -11.957 -15.729 -15.521 -16.849
0.583 -0.675 0.000 -0.040 0.087 -20.300 26.215 -25.862 28.338
4 15.318 25.496 28.125 -88.223 -40.781 10.997 12.357 13.823 13.035
0.313 0.087 0.040 0.000 0.029 0.044 -1.206 0.470 -0.767
5 20.812 33.043 37.104 -40.781-104.284 13.168 15.898 16.703 17.209
0.757 0.388 -0.087 -0.029 0.000 0.143 -2.473 1.383 -1.387
6 12.333 -12.056 -11.957 10.997 13.168 -83.953 10.932 -33.748 11.728
0.732 -19.732 20.300 -0.044 -0.143 0.000 -0.248 -0.063 0.140
7 15.904 -14.238 -15.729 12.357 15.898 10.932 -92.723 13.954 -41.422
-2.506 22.360 -26.215 1.206 2.473 0.248 0.000 0.020 0.008
8 16.697 -16.246 -15.521 13.823 16.703 -33.748 13.954 -91.316 15.201
1.397 -25.298 25.862 -0.470 -1.383 0.063 -0.020 0.000 0.965
9 17.089 -14.768 -16.849 13.035 17.209 11.728 -41.422 15.201 -97.955
-0.603 24.798 -28.338 0.767 1.387 -0.140 -0.008 -0.965 0.000
Symmetrical epsilon(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 6.206 0.006 0.124 -0.331 -1.039 -0.254 -0.412 -1.233 -0.526
0.000 -0.077 0.025 0.007 0.038 0.015 -0.065 0.103 -0.019
2 0.006 3.161 0.062 -0.372 -1.116 0.168 0.249 0.812 0.307
0.077 0.000 -0.019 0.001 0.013 -0.275 0.392 -1.264 0.516
3 0.124 0.062 4.546 -0.514 -1.568 0.208 0.345 0.970 0.439
-0.025 0.019 0.000 0.001 -0.004 0.353 -0.575 1.617 -0.738
4 -0.331 -0.372 -0.514 1.824 0.880 -0.098 -0.138 -0.441 -0.174
-0.007 -0.001 -0.001 0.000 -0.001 0.000 0.014 -0.015 0.010
5 -1.039 -1.116 -1.568 0.880 6.205 -0.271 -0.412 -1.233 -0.530
-0.038 -0.013 0.004 0.001 0.000 -0.003 0.064 -0.102 0.043
6 -0.254 0.168 0.208 -0.098 -0.271 1.711 -0.117 1.027 -0.149
-0.015 0.275 -0.353 0.000 0.003 0.000 0.003 0.002 -0.002
7 -0.412 0.249 0.345 -0.138 -0.412 -0.117 2.245 -0.535 0.661
0.065 -0.392 0.575 -0.014 -0.064 -0.003 0.000 -0.001 0.000
8 -1.233 0.812 0.970 -0.441 -1.233 1.027 -0.535 10.977 -0.692
-0.103 1.264 -1.617 0.015 0.102 -0.002 0.001 0.000 -0.044
9 -0.526 0.307 0.439 -0.174 -0.530 -0.149 0.661 -0.692 2.859
0.019 -0.516 0.738 -0.010 -0.043 0.002 0.000 0.044 0.000
Symmetrical epsilon^-1(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.271 0.000 0.000 0.010 0.010 0.009 0.012 0.006 0.013
0.000 0.002 -0.001 0.000 0.000 0.000 0.001 -0.001 -0.001
2 0.000 0.440 -0.001 0.019 0.021 -0.009 -0.011 -0.008 -0.011
-0.002 0.000 0.002 0.000 -0.001 0.015 -0.018 0.013 -0.020
3 0.000 -0.001 0.340 0.020 0.020 -0.009 -0.012 -0.005 -0.012
0.001 -0.002 0.000 0.000 0.001 -0.016 0.020 -0.008 0.022
4 0.010 0.019 0.020 0.643 -0.026 0.010 0.012 0.011 0.010
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
5 0.010 0.021 0.020 -0.026 0.271 0.011 0.012 0.006 0.017
0.000 0.001 -0.001 0.000 0.000 0.000 -0.001 0.001 0.000
6 0.009 -0.009 -0.009 0.010 0.011 0.663 0.010 -0.022 0.012
0.000 -0.015 0.016 0.000 0.000 0.000 0.000 0.000 0.000
7 0.012 -0.011 -0.012 0.012 0.012 0.010 0.564 0.013 -0.028
-0.001 0.018 -0.020 0.000 0.001 0.000 0.000 0.000 0.000
8 0.006 -0.008 -0.005 0.011 0.006 -0.022 0.013 0.158 0.010
0.001 -0.013 0.008 0.000 -0.001 0.000 0.000 0.000 0.001
9 0.013 -0.011 -0.012 0.010 0.017 0.012 -0.028 0.010 0.482
0.001 0.020 -0.022 0.000 0.000 0.000 0.000 -0.001 0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 13 :
110.70 [%]
--------------------------------------------------------------------------------
q-point number 14 q = ( 0.000000, 0.500000, 0.250000) [r.l.u.]
--------------------------------------------------------------------------------
use the completeness correction with the energy 43.89 [eV]
Use spectral method for the imaginary part = 0
Use symmetries to sum only over the IBZ_q = 0
Using faster algorithm based on time reversal symmetry.
Valence states in real and reciprocal space are supposed to be in memory.
Calculating chi0(q,omega,G,G")
Calculation status : 64 to be completed
-P-0000 ik = 1 / 64 is = 1 done by processor 0
-P-0000 ik = 2 / 64 is = 1 done by processor 0
-P-0000 ik = 3 / 64 is = 1 done by processor 0
-P-0000 ik = 4 / 64 is = 1 done by processor 0
-P-0000 ik = 5 / 64 is = 1 done by processor 0
-P-0000 ik = 6 / 64 is = 1 done by processor 0
-P-0000 ik = 7 / 64 is = 1 done by processor 0
-P-0000 ik = 8 / 64 is = 1 done by processor 0
-P-0000 ik = 9 / 64 is = 1 done by processor 0
-P-0000 ik = 10 / 64 is = 1 done by processor 0
-P-0000 ik = 11 / 64 is = 1 done by processor 0
-P-0000 ik = 12 / 64 is = 1 done by processor 0
-P-0000 ik = 13 / 64 is = 1 done by processor 0
-P-0000 ik = 14 / 64 is = 1 done by processor 0
-P-0000 ik = 15 / 64 is = 1 done by processor 0
-P-0000 ik = 16 / 64 is = 1 done by processor 0
-P-0000 ik = 17 / 64 is = 1 done by processor 0
-P-0000 ik = 18 / 64 is = 1 done by processor 0
-P-0000 ik = 19 / 64 is = 1 done by processor 0
-P-0000 ik = 20 / 64 is = 1 done by processor 0
-P-0000 ik = 21 / 64 is = 1 done by processor 0
-P-0000 ik = 22 / 64 is = 1 done by processor 0
-P-0000 ik = 23 / 64 is = 1 done by processor 0
-P-0000 ik = 24 / 64 is = 1 done by processor 0
-P-0000 ik = 25 / 64 is = 1 done by processor 0
-P-0000 ik = 26 / 64 is = 1 done by processor 0
-P-0000 ik = 27 / 64 is = 1 done by processor 0
-P-0000 ik = 28 / 64 is = 1 done by processor 0
-P-0000 ik = 29 / 64 is = 1 done by processor 0
-P-0000 ik = 30 / 64 is = 1 done by processor 0
-P-0000 ik = 31 / 64 is = 1 done by processor 0
-P-0000 ik = 32 / 64 is = 1 done by processor 0
-P-0000 ik = 33 / 64 is = 1 done by processor 0
-P-0000 ik = 34 / 64 is = 1 done by processor 0
-P-0000 ik = 35 / 64 is = 1 done by processor 0
-P-0000 ik = 36 / 64 is = 1 done by processor 0
-P-0000 ik = 37 / 64 is = 1 done by processor 0
-P-0000 ik = 38 / 64 is = 1 done by processor 0
-P-0000 ik = 39 / 64 is = 1 done by processor 0
-P-0000 ik = 40 / 64 is = 1 done by processor 0
-P-0000 ik = 41 / 64 is = 1 done by processor 0
-P-0000 ik = 42 / 64 is = 1 done by processor 0
-P-0000 ik = 43 / 64 is = 1 done by processor 0
-P-0000 ik = 44 / 64 is = 1 done by processor 0
-P-0000 ik = 45 / 64 is = 1 done by processor 0
-P-0000 ik = 46 / 64 is = 1 done by processor 0
-P-0000 ik = 47 / 64 is = 1 done by processor 0
-P-0000 ik = 48 / 64 is = 1 done by processor 0
-P-0000 ik = 49 / 64 is = 1 done by processor 0
-P-0000 ik = 50 / 64 is = 1 done by processor 0
-P-0000 ik = 51 / 64 is = 1 done by processor 0
-P-0000 ik = 52 / 64 is = 1 done by processor 0
-P-0000 ik = 53 / 64 is = 1 done by processor 0
-P-0000 ik = 54 / 64 is = 1 done by processor 0
-P-0000 ik = 55 / 64 is = 1 done by processor 0
-P-0000 ik = 56 / 64 is = 1 done by processor 0
-P-0000 ik = 57 / 64 is = 1 done by processor 0
-P-0000 ik = 58 / 64 is = 1 done by processor 0
-P-0000 ik = 59 / 64 is = 1 done by processor 0
-P-0000 ik = 60 / 64 is = 1 done by processor 0
-P-0000 ik = 61 / 64 is = 1 done by processor 0
-P-0000 ik = 62 / 64 is = 1 done by processor 0
-P-0000 ik = 63 / 64 is = 1 done by processor 0
-P-0000 ik = 64 / 64 is = 1 done by processor 0
-P-0000 leave_test : synchronization done...
-P-0000 leave_test : synchronization done...
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
chi0(q = 14, omega = 1, G,G')
1 2 3 4 5 6 7 8 9
1 -99.061 -1.826 -0.515 13.269 16.541 16.515 18.245 18.238 16.511
0.000 0.010 -0.009 0.001 -0.001 0.711 0.317 -0.311 -0.736
2 -1.826 -96.520 -0.964 26.965 33.490 -14.531 -17.031 -17.016 -14.548
-0.010 0.000 -0.016 0.019 0.022 24.838 -27.997 28.013 -24.831
3 -0.515 -0.964 -97.532 26.758 31.887 -15.842 -17.675 -17.665 -15.839
0.009 0.016 0.000 0.011 0.013 -26.640 29.807 -29.793 26.658
4 13.269 26.965 26.758 -88.222 -40.274 13.120 14.749 14.746 13.129
-0.001 -0.019 -0.011 0.000 0.001 -0.311 0.162 -0.157 0.329
5 16.541 33.490 31.887 -40.274 -99.050 16.381 18.238 18.241 16.406
0.001 -0.022 -0.013 -0.001 0.000 -0.132 -0.309 0.316 0.131
6 16.515 -14.531 -15.842 13.120 16.381 -94.079 14.763 -45.151 13.190
-0.711 -24.838 26.640 0.311 0.132 0.000 0.652 -0.046 0.954
7 18.245 -17.031 -17.675 14.749 18.238 14.763-102.864 17.265 -45.168
-0.317 27.997 -29.807 -0.162 0.309 -0.652 0.000 0.018 -0.060
8 18.238 -17.016 -17.665 14.746 18.241 -45.151 17.265-102.879 14.764
0.311 -28.013 29.793 0.157 -0.316 0.046 -0.018 0.000 0.667
9 16.511 -14.548 -15.839 13.129 16.406 13.190 -45.168 14.764 -94.079
0.736 24.831 -26.658 -0.329 -0.131 -0.954 0.060 -0.667 0.000
Symmetrical epsilon(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 9.343 0.089 0.034 -0.387 -1.393 -0.546 -0.913 -0.913 -0.545
0.000 0.000 0.001 0.000 0.000 -0.023 -0.016 0.016 0.024
2 0.089 3.710 0.036 -0.454 -1.629 0.277 0.492 0.492 0.277
0.000 0.000 0.001 0.000 -0.001 -0.474 0.809 -0.809 0.474
3 0.034 0.036 5.929 -0.605 -2.080 0.405 0.685 0.685 0.405
-0.001 -0.001 0.000 0.000 -0.001 0.682 -1.155 1.155 -0.682
4 -0.387 -0.454 -0.605 1.892 1.175 -0.150 -0.256 -0.256 -0.150
0.000 0.000 0.000 0.000 0.000 0.004 -0.003 0.003 -0.004
5 -1.393 -1.629 -2.080 1.175 9.342 -0.541 -0.913 -0.913 -0.542
0.000 0.001 0.001 0.000 0.000 0.004 0.015 -0.016 -0.004
6 -0.546 0.277 0.405 -0.150 -0.541 2.219 -0.290 0.886 -0.171
0.023 0.474 -0.682 -0.004 -0.004 0.000 -0.013 0.001 -0.012
7 -0.913 0.492 0.685 -0.256 -0.913 -0.290 4.058 -0.513 0.886
0.016 -0.809 1.155 0.003 -0.015 0.013 0.000 -0.001 0.001
8 -0.913 0.492 0.685 -0.256 -0.913 0.886 -0.513 4.058 -0.290
-0.016 0.809 -1.155 -0.003 0.016 -0.001 0.001 0.000 -0.013
9 -0.545 0.277 0.405 -0.150 -0.542 -0.171 0.886 -0.290 2.219
-0.024 -0.474 0.682 0.004 0.004 0.012 -0.001 0.013 0.000
Symmetrical epsilon^-1(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.188 -0.003 -0.001 0.009 0.004 0.011 0.010 0.010 0.011
0.000 0.000 0.000 0.000 0.000 0.000 0.001 -0.001 0.000
2 -0.003 0.395 -0.002 0.019 0.015 -0.011 -0.011 -0.011 -0.011
0.000 0.000 0.000 0.000 0.000 0.019 -0.019 0.019 -0.018
3 -0.001 -0.002 0.275 0.019 0.007 -0.012 -0.011 -0.011 -0.012
0.000 0.000 0.000 0.000 0.000 -0.019 0.018 -0.018 0.019
4 0.009 0.019 0.019 0.626 -0.026 0.011 0.013 0.013 0.011
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
5 0.004 0.015 0.007 -0.026 0.188 0.013 0.010 0.010 0.013
0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.001 0.000
6 0.011 -0.011 -0.012 0.011 0.013 0.572 0.012 -0.030 0.014
0.000 -0.019 0.019 0.000 0.000 0.000 0.001 0.000 0.000
7 0.010 -0.011 -0.011 0.013 0.010 0.012 0.377 0.018 -0.030
-0.001 0.019 -0.018 0.000 0.001 -0.001 0.000 0.000 0.000
8 0.010 -0.011 -0.011 0.013 0.010 -0.030 0.018 0.377 0.012
0.001 -0.019 0.018 0.000 -0.001 0.000 0.000 0.000 0.001
9 0.011 -0.011 -0.012 0.011 0.013 0.014 -0.030 0.012 0.572
0.000 0.018 -0.019 0.000 0.000 0.000 0.000 -0.001 0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 14 :
109.89 [%]
--------------------------------------------------------------------------------
q-point number 15 q = ( 0.000000, 0.000000, 0.500000) [r.l.u.]
--------------------------------------------------------------------------------
use the completeness correction with the energy 43.89 [eV]
Use spectral method for the imaginary part = 0
Use symmetries to sum only over the IBZ_q = 0
Using faster algorithm based on time reversal symmetry.
Valence states in real and reciprocal space are supposed to be in memory.
Calculating chi0(q,omega,G,G")
Calculation status : 64 to be completed
-P-0000 ik = 1 / 64 is = 1 done by processor 0
-P-0000 ik = 2 / 64 is = 1 done by processor 0
-P-0000 ik = 3 / 64 is = 1 done by processor 0
-P-0000 ik = 4 / 64 is = 1 done by processor 0
-P-0000 ik = 5 / 64 is = 1 done by processor 0
-P-0000 ik = 6 / 64 is = 1 done by processor 0
-P-0000 ik = 7 / 64 is = 1 done by processor 0
-P-0000 ik = 8 / 64 is = 1 done by processor 0
-P-0000 ik = 9 / 64 is = 1 done by processor 0
-P-0000 ik = 10 / 64 is = 1 done by processor 0
-P-0000 ik = 11 / 64 is = 1 done by processor 0
-P-0000 ik = 12 / 64 is = 1 done by processor 0
-P-0000 ik = 13 / 64 is = 1 done by processor 0
-P-0000 ik = 14 / 64 is = 1 done by processor 0
-P-0000 ik = 15 / 64 is = 1 done by processor 0
-P-0000 ik = 16 / 64 is = 1 done by processor 0
-P-0000 ik = 17 / 64 is = 1 done by processor 0
-P-0000 ik = 18 / 64 is = 1 done by processor 0
-P-0000 ik = 19 / 64 is = 1 done by processor 0
-P-0000 ik = 20 / 64 is = 1 done by processor 0
-P-0000 ik = 21 / 64 is = 1 done by processor 0
-P-0000 ik = 22 / 64 is = 1 done by processor 0
-P-0000 ik = 23 / 64 is = 1 done by processor 0
-P-0000 ik = 24 / 64 is = 1 done by processor 0
-P-0000 ik = 25 / 64 is = 1 done by processor 0
-P-0000 ik = 26 / 64 is = 1 done by processor 0
-P-0000 ik = 27 / 64 is = 1 done by processor 0
-P-0000 ik = 28 / 64 is = 1 done by processor 0
-P-0000 ik = 29 / 64 is = 1 done by processor 0
-P-0000 ik = 30 / 64 is = 1 done by processor 0
-P-0000 ik = 31 / 64 is = 1 done by processor 0
-P-0000 ik = 32 / 64 is = 1 done by processor 0
-P-0000 ik = 33 / 64 is = 1 done by processor 0
-P-0000 ik = 34 / 64 is = 1 done by processor 0
-P-0000 ik = 35 / 64 is = 1 done by processor 0
-P-0000 ik = 36 / 64 is = 1 done by processor 0
-P-0000 ik = 37 / 64 is = 1 done by processor 0
-P-0000 ik = 38 / 64 is = 1 done by processor 0
-P-0000 ik = 39 / 64 is = 1 done by processor 0
-P-0000 ik = 40 / 64 is = 1 done by processor 0
-P-0000 ik = 41 / 64 is = 1 done by processor 0
-P-0000 ik = 42 / 64 is = 1 done by processor 0
-P-0000 ik = 43 / 64 is = 1 done by processor 0
-P-0000 ik = 44 / 64 is = 1 done by processor 0
-P-0000 ik = 45 / 64 is = 1 done by processor 0
-P-0000 ik = 46 / 64 is = 1 done by processor 0
-P-0000 ik = 47 / 64 is = 1 done by processor 0
-P-0000 ik = 48 / 64 is = 1 done by processor 0
-P-0000 ik = 49 / 64 is = 1 done by processor 0
-P-0000 ik = 50 / 64 is = 1 done by processor 0
-P-0000 ik = 51 / 64 is = 1 done by processor 0
-P-0000 ik = 52 / 64 is = 1 done by processor 0
-P-0000 ik = 53 / 64 is = 1 done by processor 0
-P-0000 ik = 54 / 64 is = 1 done by processor 0
-P-0000 ik = 55 / 64 is = 1 done by processor 0
-P-0000 ik = 56 / 64 is = 1 done by processor 0
-P-0000 ik = 57 / 64 is = 1 done by processor 0
-P-0000 ik = 58 / 64 is = 1 done by processor 0
-P-0000 ik = 59 / 64 is = 1 done by processor 0
-P-0000 ik = 60 / 64 is = 1 done by processor 0
-P-0000 ik = 61 / 64 is = 1 done by processor 0
-P-0000 ik = 62 / 64 is = 1 done by processor 0
-P-0000 ik = 63 / 64 is = 1 done by processor 0
-P-0000 ik = 64 / 64 is = 1 done by processor 0
-P-0000 leave_test : synchronization done...
-P-0000 leave_test : synchronization done...
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
chi0(q = 15, omega = 1, G,G')
1 2 3 4 5 6 7 8 9
1 -60.295 0.039 -0.016 11.284 11.282 11.357 11.323 11.359 11.323
0.000 0.051 0.007 -0.019 -0.019 -0.015 0.033 -0.017 0.032
2 0.039-109.598 -0.029 39.398 39.393 -19.712 -19.715 -19.710 -19.717
-0.051 0.000 -0.011 0.009 0.007 34.125 -34.077 34.130 -34.081
3 -0.016 -0.029 -60.332 19.483 19.488 -9.739 -9.736 -9.742 -9.734
-0.007 0.011 0.000 0.010 0.014 -16.823 16.853 -16.826 16.861
4 11.284 39.398 19.483 -98.540 -46.642 17.039 17.323 17.311 17.046
0.019 -0.009 -0.010 0.000 -0.002 -8.031 7.803 -7.825 8.027
5 11.282 39.393 19.488 -46.642 -98.539 17.310 17.042 17.037 17.324
0.019 -0.007 -0.014 0.002 0.000 -7.836 8.020 -8.027 7.811
6 11.357 -19.712 -9.739 17.039 17.310 -98.525 16.960 -46.597 17.221
0.015 -34.125 16.823 8.031 7.836 0.000 -8.039 -0.002 -7.826
7 11.323 -19.715 -9.736 17.323 17.042 16.960 -98.529 17.225 -46.622
-0.033 34.077 -16.853 -7.803 -8.020 8.039 0.000 7.845 -0.001
8 11.359 -19.710 -9.742 17.311 17.037 -46.597 17.225 -98.532 16.966
0.017 -34.130 16.826 7.825 8.027 0.002 -7.845 0.000 -8.039
9 11.323 -19.717 -9.734 17.046 17.324 17.221 -46.622 16.966 -98.544
-0.032 34.081 -16.861 -8.027 -7.811 7.826 0.001 8.039 0.000
Symmetrical epsilon(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 16.236 -0.003 0.004 -0.823 -0.823 -0.828 -0.826 -0.829 -0.826
0.000 -0.004 -0.002 0.001 0.001 0.001 -0.002 0.001 -0.002
2 -0.003 4.077 0.002 -0.958 -0.958 0.479 0.479 0.479 0.479
0.004 0.000 0.001 0.000 0.000 -0.830 0.829 -0.830 0.829
3 0.004 0.002 16.245 -1.421 -1.421 0.710 0.710 0.711 0.710
0.002 -0.001 0.000 -0.001 -0.001 1.227 -1.229 1.227 -1.230
4 -0.823 -0.958 -1.421 3.075 0.982 -0.359 -0.365 -0.364 -0.359
-0.001 0.000 0.001 0.000 0.000 0.169 -0.164 0.165 -0.169
5 -0.823 -0.958 -1.421 0.982 3.075 -0.364 -0.359 -0.359 -0.365
-0.001 0.000 0.001 0.000 0.000 0.165 -0.169 0.169 -0.164
6 -0.828 0.479 0.710 -0.359 -0.364 3.074 -0.357 0.981 -0.363
-0.001 0.830 -1.227 -0.169 -0.165 0.000 0.169 0.000 0.165
7 -0.826 0.479 0.710 -0.365 -0.359 -0.357 3.075 -0.363 0.982
0.002 -0.829 1.229 0.164 0.169 -0.169 0.000 -0.165 0.000
8 -0.829 0.479 0.711 -0.364 -0.359 0.981 -0.363 3.075 -0.357
-0.001 0.830 -1.227 -0.165 -0.169 0.000 0.165 0.000 0.169
9 -0.826 0.479 0.710 -0.359 -0.365 -0.363 0.982 -0.357 3.075
0.002 -0.829 1.230 0.169 0.164 -0.165 0.000 -0.169 0.000
Symmetrical epsilon^-1(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.095 0.000 0.000 0.007 0.007 0.007 0.007 0.007 0.007
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
2 0.000 0.392 0.000 0.023 0.023 -0.011 -0.011 -0.011 -0.011
0.000 0.000 0.000 0.000 0.000 0.020 -0.020 0.020 -0.020
3 0.000 0.000 0.095 0.009 0.009 -0.004 -0.004 -0.004 -0.004
0.000 0.000 0.000 0.000 0.000 -0.008 0.008 -0.008 0.008
4 0.007 0.023 0.009 0.455 -0.035 0.013 0.016 0.016 0.013
0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.001 0.000
5 0.007 0.023 0.009 -0.035 0.455 0.016 0.013 0.013 0.016
0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 -0.001
6 0.007 -0.011 -0.004 0.013 0.016 0.455 0.013 -0.035 0.016
0.000 -0.020 0.008 0.000 -0.001 0.000 0.000 0.000 0.001
7 0.007 -0.011 -0.004 0.016 0.013 0.013 0.455 0.016 -0.035
0.000 0.020 -0.008 0.001 0.000 0.000 0.000 -0.001 0.000
8 0.007 -0.011 -0.004 0.016 0.013 -0.035 0.016 0.455 0.013
0.000 -0.020 0.008 -0.001 0.000 0.000 0.001 0.000 0.000
9 0.007 -0.011 -0.004 0.013 0.016 0.016 -0.035 0.013 0.455
0.000 0.020 -0.008 0.000 0.001 -0.001 0.000 0.000 0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 15 :
144.59 [%]
--------------------------------------------------------------------------------
q-point number 16 q = ( 0.250000, 0.000000, 0.500000) [r.l.u.]
--------------------------------------------------------------------------------
use the completeness correction with the energy 43.89 [eV]
Use spectral method for the imaginary part = 0
Use symmetries to sum only over the IBZ_q = 0
Using faster algorithm based on time reversal symmetry.
Valence states in real and reciprocal space are supposed to be in memory.
Calculating chi0(q,omega,G,G")
Calculation status : 64 to be completed
-P-0000 ik = 1 / 64 is = 1 done by processor 0
-P-0000 ik = 2 / 64 is = 1 done by processor 0
-P-0000 ik = 3 / 64 is = 1 done by processor 0
-P-0000 ik = 4 / 64 is = 1 done by processor 0
-P-0000 ik = 5 / 64 is = 1 done by processor 0
-P-0000 ik = 6 / 64 is = 1 done by processor 0
-P-0000 ik = 7 / 64 is = 1 done by processor 0
-P-0000 ik = 8 / 64 is = 1 done by processor 0
-P-0000 ik = 9 / 64 is = 1 done by processor 0
-P-0000 ik = 10 / 64 is = 1 done by processor 0
-P-0000 ik = 11 / 64 is = 1 done by processor 0
-P-0000 ik = 12 / 64 is = 1 done by processor 0
-P-0000 ik = 13 / 64 is = 1 done by processor 0
-P-0000 ik = 14 / 64 is = 1 done by processor 0
-P-0000 ik = 15 / 64 is = 1 done by processor 0
-P-0000 ik = 16 / 64 is = 1 done by processor 0
-P-0000 ik = 17 / 64 is = 1 done by processor 0
-P-0000 ik = 18 / 64 is = 1 done by processor 0
-P-0000 ik = 19 / 64 is = 1 done by processor 0
-P-0000 ik = 20 / 64 is = 1 done by processor 0
-P-0000 ik = 21 / 64 is = 1 done by processor 0
-P-0000 ik = 22 / 64 is = 1 done by processor 0
-P-0000 ik = 23 / 64 is = 1 done by processor 0
-P-0000 ik = 24 / 64 is = 1 done by processor 0
-P-0000 ik = 25 / 64 is = 1 done by processor 0
-P-0000 ik = 26 / 64 is = 1 done by processor 0
-P-0000 ik = 27 / 64 is = 1 done by processor 0
-P-0000 ik = 28 / 64 is = 1 done by processor 0
-P-0000 ik = 29 / 64 is = 1 done by processor 0
-P-0000 ik = 30 / 64 is = 1 done by processor 0
-P-0000 ik = 31 / 64 is = 1 done by processor 0
-P-0000 ik = 32 / 64 is = 1 done by processor 0
-P-0000 ik = 33 / 64 is = 1 done by processor 0
-P-0000 ik = 34 / 64 is = 1 done by processor 0
-P-0000 ik = 35 / 64 is = 1 done by processor 0
-P-0000 ik = 36 / 64 is = 1 done by processor 0
-P-0000 ik = 37 / 64 is = 1 done by processor 0
-P-0000 ik = 38 / 64 is = 1 done by processor 0
-P-0000 ik = 39 / 64 is = 1 done by processor 0
-P-0000 ik = 40 / 64 is = 1 done by processor 0
-P-0000 ik = 41 / 64 is = 1 done by processor 0
-P-0000 ik = 42 / 64 is = 1 done by processor 0
-P-0000 ik = 43 / 64 is = 1 done by processor 0
-P-0000 ik = 44 / 64 is = 1 done by processor 0
-P-0000 ik = 45 / 64 is = 1 done by processor 0
-P-0000 ik = 46 / 64 is = 1 done by processor 0
-P-0000 ik = 47 / 64 is = 1 done by processor 0
-P-0000 ik = 48 / 64 is = 1 done by processor 0
-P-0000 ik = 49 / 64 is = 1 done by processor 0
-P-0000 ik = 50 / 64 is = 1 done by processor 0
-P-0000 ik = 51 / 64 is = 1 done by processor 0
-P-0000 ik = 52 / 64 is = 1 done by processor 0
-P-0000 ik = 53 / 64 is = 1 done by processor 0
-P-0000 ik = 54 / 64 is = 1 done by processor 0
-P-0000 ik = 55 / 64 is = 1 done by processor 0
-P-0000 ik = 56 / 64 is = 1 done by processor 0
-P-0000 ik = 57 / 64 is = 1 done by processor 0
-P-0000 ik = 58 / 64 is = 1 done by processor 0
-P-0000 ik = 59 / 64 is = 1 done by processor 0
-P-0000 ik = 60 / 64 is = 1 done by processor 0
-P-0000 ik = 61 / 64 is = 1 done by processor 0
-P-0000 ik = 62 / 64 is = 1 done by processor 0
-P-0000 ik = 63 / 64 is = 1 done by processor 0
-P-0000 ik = 64 / 64 is = 1 done by processor 0
-P-0000 leave_test : synchronization done...
-P-0000 leave_test : synchronization done...
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
chi0(q = 16, omega = 1, G,G')
1 2 3 4 5 6 7 8 9
1 -77.751 -0.445 0.759 13.941 14.514 13.247 13.983 14.044 14.596
0.000 -0.815 -1.345 0.593 1.853 -0.015 -0.581 -0.008 -1.835
2 -0.445-106.016 0.673 35.361 37.995 -17.317 -17.238 -19.843 -17.990
0.815 0.000 1.228 -0.518 -1.153 29.964 -30.855 34.326 -33.450
3 0.759 0.673 -77.771 26.187 25.579 -13.149 -12.651 -12.661 -12.184
1.345 -1.228 0.000 0.505 0.686 -22.726 22.915 -21.882 22.450
4 13.941 35.361 26.187 -97.628 -47.032 15.895 15.448 17.926 15.940
-0.593 0.518 -0.505 0.000 -0.102 -3.643 3.407 -4.997 4.895
5 14.514 37.995 25.579 -47.032-101.165 16.969 15.947 18.770 16.929
-1.853 1.153 -0.686 0.102 0.000 -3.945 4.885 -5.787 6.227
6 13.247 -17.317 -13.149 15.895 16.969 -95.995 15.832 -46.774 16.878
0.015 -29.964 22.726 3.643 3.945 0.000 -3.644 -0.006 -3.934
7 13.983 -17.238 -12.651 15.448 15.947 15.832 -97.631 17.846 -47.020
0.581 30.855 -22.915 -3.407 -4.885 3.644 0.000 5.006 0.084
8 14.044 -19.843 -12.661 17.926 18.770 -46.774 17.846-102.486 18.669
0.008 -34.326 21.882 4.997 5.787 0.006 -5.006 0.000 -5.787
9 14.596 -17.990 -12.184 15.940 16.929 16.878 -47.020 18.669-101.154
1.835 33.450 -22.450 -4.895 -6.227 3.934 -0.084 5.787 0.000
Symmetrical epsilon(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 12.642 0.028 -0.114 -0.690 -0.896 -0.604 -0.692 -1.019 -0.901
0.000 0.051 0.201 -0.029 -0.114 0.001 0.029 0.001 0.113
2 0.028 3.765 -0.042 -0.731 -0.978 0.330 0.356 0.601 0.463
-0.051 0.000 -0.077 0.011 0.030 -0.570 0.638 -1.039 0.861
3 -0.114 -0.042 12.645 -1.296 -1.578 0.600 0.626 0.919 0.752
-0.201 0.077 0.000 -0.025 -0.042 1.036 -1.134 1.588 -1.385
4 -0.690 -0.731 -1.296 2.598 0.959 -0.240 -0.253 -0.430 -0.325
0.029 -0.011 0.025 0.000 0.002 0.055 -0.056 0.120 -0.100
5 -0.896 -0.978 -1.578 0.959 3.572 -0.319 -0.325 -0.561 -0.430
0.114 -0.030 0.042 -0.002 0.000 0.074 -0.100 0.173 -0.158
6 -0.604 0.330 0.600 -0.240 -0.319 2.334 -0.239 1.034 -0.317
-0.001 0.570 -1.036 -0.055 -0.074 0.000 0.055 0.000 0.074
7 -0.692 0.356 0.626 -0.253 -0.325 -0.239 2.598 -0.428 0.959
-0.029 -0.638 1.134 0.056 0.100 -0.055 0.000 -0.120 -0.002
8 -1.019 0.601 0.919 -0.430 -0.561 1.034 -0.428 4.603 -0.558
-0.001 1.039 -1.588 -0.120 -0.173 0.000 0.120 0.000 0.173
9 -0.901 0.463 0.752 -0.325 -0.430 -0.317 0.959 -0.558 3.572
-0.113 -0.861 1.385 0.100 0.158 -0.074 0.002 -0.173 0.000
Symmetrical epsilon^-1(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.131 0.000 0.000 0.010 0.008 0.009 0.010 0.006 0.009
0.000 0.000 -0.001 -0.001 0.002 0.000 0.001 0.000 -0.002
2 0.000 0.409 0.000 0.022 0.023 -0.011 -0.011 -0.011 -0.011
0.000 0.000 0.001 0.000 -0.001 0.019 -0.019 0.019 -0.020
3 0.000 0.000 0.131 0.017 0.011 -0.008 -0.008 -0.002 -0.005
0.001 -0.001 0.000 0.000 0.001 -0.014 0.015 -0.004 0.010
4 0.010 0.022 0.017 0.516 -0.033 0.012 0.015 0.016 0.013
0.001 0.000 0.000 0.000 0.000 0.000 -0.001 0.001 -0.001
5 0.008 0.023 0.011 -0.033 0.412 0.015 0.013 0.013 0.017
-0.002 0.001 -0.001 0.000 0.000 0.001 -0.001 0.001 -0.001
6 0.009 -0.011 -0.008 0.012 0.015 0.553 0.012 -0.033 0.015
0.000 -0.019 0.014 0.000 -0.001 0.000 0.000 0.000 0.001
7 0.010 -0.011 -0.008 0.015 0.013 0.012 0.516 0.016 -0.033
-0.001 0.019 -0.015 0.001 0.001 0.000 0.000 -0.001 0.000
8 0.006 -0.011 -0.002 0.016 0.013 -0.033 0.016 0.341 0.013
0.000 -0.019 0.004 -0.001 -0.001 0.000 0.001 0.000 0.000
9 0.009 -0.011 -0.005 0.013 0.017 0.015 -0.033 0.013 0.412
0.002 0.020 -0.010 0.001 0.001 -0.001 0.000 0.000 0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 16 :
122.65 [%]
--------------------------------------------------------------------------------
q-point number 17 q = ( 0.500000, 0.000000, 0.500000) [r.l.u.]
--------------------------------------------------------------------------------
use the completeness correction with the energy 43.89 [eV]
Use spectral method for the imaginary part = 0
Use symmetries to sum only over the IBZ_q = 0
Using faster algorithm based on time reversal symmetry.
Valence states in real and reciprocal space are supposed to be in memory.
Calculating chi0(q,omega,G,G")
Calculation status : 64 to be completed
-P-0000 ik = 1 / 64 is = 1 done by processor 0
-P-0000 ik = 2 / 64 is = 1 done by processor 0
-P-0000 ik = 3 / 64 is = 1 done by processor 0
-P-0000 ik = 4 / 64 is = 1 done by processor 0
-P-0000 ik = 5 / 64 is = 1 done by processor 0
-P-0000 ik = 6 / 64 is = 1 done by processor 0
-P-0000 ik = 7 / 64 is = 1 done by processor 0
-P-0000 ik = 8 / 64 is = 1 done by processor 0
-P-0000 ik = 9 / 64 is = 1 done by processor 0
-P-0000 ik = 10 / 64 is = 1 done by processor 0
-P-0000 ik = 11 / 64 is = 1 done by processor 0
-P-0000 ik = 12 / 64 is = 1 done by processor 0
-P-0000 ik = 13 / 64 is = 1 done by processor 0
-P-0000 ik = 14 / 64 is = 1 done by processor 0
-P-0000 ik = 15 / 64 is = 1 done by processor 0
-P-0000 ik = 16 / 64 is = 1 done by processor 0
-P-0000 ik = 17 / 64 is = 1 done by processor 0
-P-0000 ik = 18 / 64 is = 1 done by processor 0
-P-0000 ik = 19 / 64 is = 1 done by processor 0
-P-0000 ik = 20 / 64 is = 1 done by processor 0
-P-0000 ik = 21 / 64 is = 1 done by processor 0
-P-0000 ik = 22 / 64 is = 1 done by processor 0
-P-0000 ik = 23 / 64 is = 1 done by processor 0
-P-0000 ik = 24 / 64 is = 1 done by processor 0
-P-0000 ik = 25 / 64 is = 1 done by processor 0
-P-0000 ik = 26 / 64 is = 1 done by processor 0
-P-0000 ik = 27 / 64 is = 1 done by processor 0
-P-0000 ik = 28 / 64 is = 1 done by processor 0
-P-0000 ik = 29 / 64 is = 1 done by processor 0
-P-0000 ik = 30 / 64 is = 1 done by processor 0
-P-0000 ik = 31 / 64 is = 1 done by processor 0
-P-0000 ik = 32 / 64 is = 1 done by processor 0
-P-0000 ik = 33 / 64 is = 1 done by processor 0
-P-0000 ik = 34 / 64 is = 1 done by processor 0
-P-0000 ik = 35 / 64 is = 1 done by processor 0
-P-0000 ik = 36 / 64 is = 1 done by processor 0
-P-0000 ik = 37 / 64 is = 1 done by processor 0
-P-0000 ik = 38 / 64 is = 1 done by processor 0
-P-0000 ik = 39 / 64 is = 1 done by processor 0
-P-0000 ik = 40 / 64 is = 1 done by processor 0
-P-0000 ik = 41 / 64 is = 1 done by processor 0
-P-0000 ik = 42 / 64 is = 1 done by processor 0
-P-0000 ik = 43 / 64 is = 1 done by processor 0
-P-0000 ik = 44 / 64 is = 1 done by processor 0
-P-0000 ik = 45 / 64 is = 1 done by processor 0
-P-0000 ik = 46 / 64 is = 1 done by processor 0
-P-0000 ik = 47 / 64 is = 1 done by processor 0
-P-0000 ik = 48 / 64 is = 1 done by processor 0
-P-0000 ik = 49 / 64 is = 1 done by processor 0
-P-0000 ik = 50 / 64 is = 1 done by processor 0
-P-0000 ik = 51 / 64 is = 1 done by processor 0
-P-0000 ik = 52 / 64 is = 1 done by processor 0
-P-0000 ik = 53 / 64 is = 1 done by processor 0
-P-0000 ik = 54 / 64 is = 1 done by processor 0
-P-0000 ik = 55 / 64 is = 1 done by processor 0
-P-0000 ik = 56 / 64 is = 1 done by processor 0
-P-0000 ik = 57 / 64 is = 1 done by processor 0
-P-0000 ik = 58 / 64 is = 1 done by processor 0
-P-0000 ik = 59 / 64 is = 1 done by processor 0
-P-0000 ik = 60 / 64 is = 1 done by processor 0
-P-0000 ik = 61 / 64 is = 1 done by processor 0
-P-0000 ik = 62 / 64 is = 1 done by processor 0
-P-0000 ik = 63 / 64 is = 1 done by processor 0
-P-0000 ik = 64 / 64 is = 1 done by processor 0
-P-0000 leave_test : synchronization done...
-P-0000 leave_test : synchronization done...
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
chi0(q = 17, omega = 1, G,G')
1 2 3 4 5 6 7 8 9
1 -98.182 0.725 -0.012 15.764 17.886 13.317 15.832 16.726 17.989
0.000 1.178 0.029 -1.127 0.784 -0.010 1.136 -0.003 -0.774
2 0.725 -95.943 0.585 27.371 31.462 -13.422 -13.470 -16.663 -14.747
-1.178 0.000 1.087 -0.244 -1.137 23.223 -23.799 28.834 -27.786
3 -0.012 0.585 -98.200 31.425 34.831 -13.647 -15.064 -15.745 -17.008
-0.029 -1.087 0.000 0.753 0.476 -23.591 27.571 -27.244 30.345
4 15.764 27.371 31.425 -92.937 -43.495 13.074 12.679 16.055 14.242
1.127 0.244 -0.753 0.000 0.039 -0.384 -1.677 -0.035 -1.123
5 17.886 31.462 34.831 -43.495-101.408 14.556 14.227 17.982 16.426
-0.784 1.137 -0.476 -0.039 0.000 -0.073 -1.147 0.777 0.005
6 13.317 -13.422 -13.647 13.074 14.556 -88.929 13.010 -40.031 14.473
0.010 -23.223 23.591 0.384 0.073 0.000 -0.379 -0.005 -0.059
7 15.832 -13.470 -15.064 12.679 14.227 13.010 -92.932 15.999 -43.498
-1.136 23.799 -27.571 1.677 1.147 0.379 0.000 0.038 -0.064
8 16.726 -16.663 -15.745 16.055 17.982 -40.031 15.999 -98.181 17.895
0.003 -28.834 27.244 0.035 -0.777 0.005 -0.038 0.000 0.782
9 17.989 -14.747 -17.008 14.242 16.426 14.473 -43.498 17.895-101.423
0.774 27.786 -30.345 1.123 -0.005 0.059 0.064 -0.782 0.000
Symmetrical epsilon(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 7.615 -0.028 0.001 -0.457 -0.767 -0.342 -0.459 -1.127 -0.772
0.000 -0.045 -0.002 0.033 -0.034 0.000 -0.033 0.000 0.033
2 -0.028 3.063 -0.022 -0.448 -0.763 0.195 0.221 0.634 0.357
0.045 0.000 -0.041 0.004 0.028 -0.337 0.390 -1.098 0.673
3 0.001 -0.022 7.616 -0.911 -1.494 0.351 0.437 1.061 0.730
0.002 0.041 0.000 -0.022 -0.020 0.607 -0.799 1.836 -1.302
4 -0.457 -0.448 -0.911 2.160 0.803 -0.145 -0.158 -0.465 -0.263
-0.033 -0.004 0.022 0.000 -0.001 0.004 0.021 0.001 0.021
5 -0.767 -0.763 -1.494 0.803 3.770 -0.238 -0.263 -0.771 -0.449
0.034 -0.028 0.020 0.001 0.000 0.001 0.021 -0.033 0.000
6 -0.342 0.195 0.351 -0.145 -0.238 1.873 -0.144 1.029 -0.237
0.000 0.337 -0.607 -0.004 -0.001 0.000 0.004 0.000 0.001
7 -0.459 0.221 0.437 -0.158 -0.263 -0.144 2.160 -0.464 0.803
0.033 -0.390 0.799 -0.021 -0.021 -0.004 0.000 -0.001 0.001
8 -1.127 0.634 1.061 -0.465 -0.771 1.029 -0.464 7.615 -0.768
0.000 1.098 -1.836 -0.001 0.033 0.000 0.001 0.000 -0.034
9 -0.772 0.357 0.730 -0.263 -0.449 -0.237 0.803 -0.768 3.770
-0.033 -0.673 1.302 -0.021 0.000 -0.001 -0.001 0.034 0.000
Symmetrical epsilon^-1(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.224 0.001 0.000 0.011 0.011 0.009 0.011 0.006 0.011
0.000 0.002 -0.001 -0.001 0.002 0.000 0.001 0.000 -0.002
2 0.001 0.454 0.001 0.020 0.022 -0.009 -0.010 -0.010 -0.011
-0.002 0.000 0.002 0.000 -0.001 0.016 -0.018 0.017 -0.020
3 0.000 0.001 0.224 0.022 0.020 -0.010 -0.011 -0.003 -0.010
0.001 -0.002 0.000 0.001 0.000 -0.017 0.020 -0.005 0.018
4 0.011 0.020 0.022 0.581 -0.029 0.010 0.013 0.014 0.012
0.001 0.000 -0.001 0.000 0.000 0.000 -0.001 0.001 -0.001
5 0.011 0.022 0.020 -0.029 0.397 0.013 0.012 0.011 0.017
-0.002 0.001 0.000 0.000 0.000 0.000 -0.001 0.002 0.000
6 0.009 -0.009 -0.010 0.010 0.013 0.631 0.010 -0.027 0.013
0.000 -0.016 0.017 0.000 0.000 0.000 0.000 0.000 0.000
7 0.011 -0.010 -0.011 0.013 0.012 0.010 0.581 0.014 -0.029
-0.001 0.018 -0.020 0.001 0.001 0.000 0.000 -0.001 0.000
8 0.006 -0.010 -0.003 0.014 0.011 -0.027 0.014 0.224 0.011
0.000 -0.017 0.005 -0.001 -0.002 0.000 0.001 0.000 0.002
9 0.011 -0.011 -0.010 0.012 0.017 0.013 -0.029 0.011 0.397
0.002 0.020 -0.018 0.001 0.000 0.000 0.000 -0.002 0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 17 :
109.17 [%]
--------------------------------------------------------------------------------
q-point number 18 q = ( 0.000000, 0.250000, 0.500000) [r.l.u.]
--------------------------------------------------------------------------------
use the completeness correction with the energy 43.89 [eV]
Use spectral method for the imaginary part = 0
Use symmetries to sum only over the IBZ_q = 0
Using faster algorithm based on time reversal symmetry.
Valence states in real and reciprocal space are supposed to be in memory.
Calculating chi0(q,omega,G,G")
Calculation status : 64 to be completed
-P-0000 ik = 1 / 64 is = 1 done by processor 0
-P-0000 ik = 2 / 64 is = 1 done by processor 0
-P-0000 ik = 3 / 64 is = 1 done by processor 0
-P-0000 ik = 4 / 64 is = 1 done by processor 0
-P-0000 ik = 5 / 64 is = 1 done by processor 0
-P-0000 ik = 6 / 64 is = 1 done by processor 0
-P-0000 ik = 7 / 64 is = 1 done by processor 0
-P-0000 ik = 8 / 64 is = 1 done by processor 0
-P-0000 ik = 9 / 64 is = 1 done by processor 0
-P-0000 ik = 10 / 64 is = 1 done by processor 0
-P-0000 ik = 11 / 64 is = 1 done by processor 0
-P-0000 ik = 12 / 64 is = 1 done by processor 0
-P-0000 ik = 13 / 64 is = 1 done by processor 0
-P-0000 ik = 14 / 64 is = 1 done by processor 0
-P-0000 ik = 15 / 64 is = 1 done by processor 0
-P-0000 ik = 16 / 64 is = 1 done by processor 0
-P-0000 ik = 17 / 64 is = 1 done by processor 0
-P-0000 ik = 18 / 64 is = 1 done by processor 0
-P-0000 ik = 19 / 64 is = 1 done by processor 0
-P-0000 ik = 20 / 64 is = 1 done by processor 0
-P-0000 ik = 21 / 64 is = 1 done by processor 0
-P-0000 ik = 22 / 64 is = 1 done by processor 0
-P-0000 ik = 23 / 64 is = 1 done by processor 0
-P-0000 ik = 24 / 64 is = 1 done by processor 0
-P-0000 ik = 25 / 64 is = 1 done by processor 0
-P-0000 ik = 26 / 64 is = 1 done by processor 0
-P-0000 ik = 27 / 64 is = 1 done by processor 0
-P-0000 ik = 28 / 64 is = 1 done by processor 0
-P-0000 ik = 29 / 64 is = 1 done by processor 0
-P-0000 ik = 30 / 64 is = 1 done by processor 0
-P-0000 ik = 31 / 64 is = 1 done by processor 0
-P-0000 ik = 32 / 64 is = 1 done by processor 0
-P-0000 ik = 33 / 64 is = 1 done by processor 0
-P-0000 ik = 34 / 64 is = 1 done by processor 0
-P-0000 ik = 35 / 64 is = 1 done by processor 0
-P-0000 ik = 36 / 64 is = 1 done by processor 0
-P-0000 ik = 37 / 64 is = 1 done by processor 0
-P-0000 ik = 38 / 64 is = 1 done by processor 0
-P-0000 ik = 39 / 64 is = 1 done by processor 0
-P-0000 ik = 40 / 64 is = 1 done by processor 0
-P-0000 ik = 41 / 64 is = 1 done by processor 0
-P-0000 ik = 42 / 64 is = 1 done by processor 0
-P-0000 ik = 43 / 64 is = 1 done by processor 0
-P-0000 ik = 44 / 64 is = 1 done by processor 0
-P-0000 ik = 45 / 64 is = 1 done by processor 0
-P-0000 ik = 46 / 64 is = 1 done by processor 0
-P-0000 ik = 47 / 64 is = 1 done by processor 0
-P-0000 ik = 48 / 64 is = 1 done by processor 0
-P-0000 ik = 49 / 64 is = 1 done by processor 0
-P-0000 ik = 50 / 64 is = 1 done by processor 0
-P-0000 ik = 51 / 64 is = 1 done by processor 0
-P-0000 ik = 52 / 64 is = 1 done by processor 0
-P-0000 ik = 53 / 64 is = 1 done by processor 0
-P-0000 ik = 54 / 64 is = 1 done by processor 0
-P-0000 ik = 55 / 64 is = 1 done by processor 0
-P-0000 ik = 56 / 64 is = 1 done by processor 0
-P-0000 ik = 57 / 64 is = 1 done by processor 0
-P-0000 ik = 58 / 64 is = 1 done by processor 0
-P-0000 ik = 59 / 64 is = 1 done by processor 0
-P-0000 ik = 60 / 64 is = 1 done by processor 0
-P-0000 ik = 61 / 64 is = 1 done by processor 0
-P-0000 ik = 62 / 64 is = 1 done by processor 0
-P-0000 ik = 63 / 64 is = 1 done by processor 0
-P-0000 ik = 64 / 64 is = 1 done by processor 0
-P-0000 leave_test : synchronization done...
-P-0000 leave_test : synchronization done...
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
chi0(q = 18, omega = 1, G,G')
1 2 3 4 5 6 7 8 9
1 -77.749 1.037 -1.567 13.192 13.945 14.007 14.586 14.602 13.994
0.000 0.035 0.001 -0.012 -0.018 -0.628 1.892 -1.874 0.636
2 1.037-106.025 -1.461 34.598 39.641 -18.152 -20.027 -20.015 -18.152
-0.035 0.000 -0.011 0.012 0.008 30.357 -32.281 32.314 -30.328
3 -1.567 -1.461 -77.759 26.301 25.314 -13.521 -13.379 -13.366 -13.516
-0.001 0.011 0.000 0.009 0.014 -22.355 21.795 -21.778 22.391
4 13.192 34.598 26.301 -96.025 -46.816 15.892 16.969 16.957 15.901
0.012 -0.012 -0.009 0.000 0.002 -3.644 3.920 -3.937 3.634
5 13.945 39.641 25.314 -46.816-102.481 17.927 18.761 18.762 17.942
0.018 -0.008 -0.014 -0.002 0.000 -5.005 5.783 -5.790 4.974
6 14.007 -18.152 -13.521 15.892 17.927 -97.618 15.866 -46.989 15.354
0.628 -30.357 22.355 3.644 5.005 0.000 -4.903 0.090 -3.417
7 14.586 -20.027 -13.379 16.969 18.761 15.866-101.159 16.851 -47.019
-1.892 32.281 -21.795 -3.920 -5.783 4.903 0.000 6.256 0.088
8 14.602 -20.015 -13.366 16.957 18.762 -46.989 16.851-101.162 15.873
1.874 -32.314 21.778 3.937 5.790 -0.090 -6.256 0.000 -4.888
9 13.994 -18.152 -13.516 15.901 17.942 15.354 -47.019 15.873 -97.634
-0.636 30.328 -22.391 -3.634 -4.974 3.417 -0.088 4.888 0.000
Symmetrical epsilon(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 12.642 -0.065 0.235 -0.602 -1.012 -0.693 -0.900 -0.901 -0.693
0.000 -0.002 0.000 0.001 0.001 0.031 -0.117 0.116 -0.031
2 -0.065 3.766 0.091 -0.659 -1.200 0.375 0.516 0.515 0.375
0.002 0.000 0.001 0.000 0.000 -0.627 0.831 -0.832 0.627
3 0.235 0.091 12.643 -1.200 -1.837 0.669 0.825 0.825 0.669
0.000 -0.001 0.000 0.000 -0.001 1.107 -1.345 1.344 -1.108
4 -0.602 -0.659 -1.200 2.334 1.035 -0.240 -0.319 -0.319 -0.240
-0.001 0.000 0.000 0.000 0.000 0.055 -0.074 0.074 -0.055
5 -1.012 -1.200 -1.837 1.035 4.603 -0.430 -0.561 -0.561 -0.430
-0.001 0.000 0.001 0.000 0.000 0.120 -0.173 0.173 -0.119
6 -0.693 0.375 0.669 -0.240 -0.430 2.598 -0.324 0.959 -0.251
-0.031 0.627 -1.107 -0.055 -0.120 0.000 0.100 -0.002 0.056
7 -0.900 0.516 0.825 -0.319 -0.561 -0.324 3.572 -0.428 0.959
0.117 -0.831 1.345 0.074 0.173 -0.100 0.000 -0.159 -0.002
8 -0.901 0.515 0.825 -0.319 -0.561 0.959 -0.428 3.572 -0.324
-0.116 0.832 -1.344 -0.074 -0.173 0.002 0.159 0.000 0.100
9 -0.693 0.375 0.669 -0.240 -0.430 -0.251 0.959 -0.324 2.598
0.031 -0.627 1.108 0.055 0.119 -0.056 0.002 -0.100 0.000
Symmetrical epsilon^-1(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.131 0.000 -0.001 0.009 0.006 0.010 0.009 0.008 0.010
0.000 0.000 0.000 0.000 0.000 0.001 0.002 -0.002 -0.001
2 0.000 0.409 -0.001 0.021 0.022 -0.011 -0.012 -0.012 -0.011
0.000 0.000 0.000 0.000 0.000 0.019 -0.019 0.019 -0.019
3 -0.001 -0.001 0.131 0.016 0.005 -0.009 -0.006 -0.006 -0.009
0.000 0.000 0.000 0.000 0.000 -0.014 0.010 -0.010 0.014
4 0.009 0.021 0.016 0.553 -0.034 0.012 0.015 0.015 0.012
0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.001 0.000
5 0.006 0.022 0.005 -0.034 0.341 0.016 0.013 0.013 0.016
0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.001 -0.001
6 0.010 -0.011 -0.009 0.012 0.016 0.516 0.013 -0.033 0.014
-0.001 -0.019 0.014 0.000 -0.001 0.000 0.001 0.000 0.001
7 0.009 -0.012 -0.006 0.015 0.013 0.013 0.412 0.017 -0.033
-0.002 0.019 -0.010 0.001 0.000 -0.001 0.000 -0.001 0.000
8 0.008 -0.012 -0.006 0.015 0.013 -0.033 0.017 0.412 0.013
0.002 -0.019 0.010 -0.001 -0.001 0.000 0.001 0.000 0.001
9 0.010 -0.011 -0.009 0.012 0.016 0.014 -0.033 0.013 0.516
0.001 0.019 -0.014 0.000 0.001 -0.001 0.000 -0.001 0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 18 :
122.71 [%]
--------------------------------------------------------------------------------
q-point number 19 q = ( 0.250000, 0.250000, 0.500000) [r.l.u.]
--------------------------------------------------------------------------------
use the completeness correction with the energy 43.89 [eV]
Use spectral method for the imaginary part = 0
Use symmetries to sum only over the IBZ_q = 0
Using faster algorithm based on time reversal symmetry.
Valence states in real and reciprocal space are supposed to be in memory.
Calculating chi0(q,omega,G,G")
Calculation status : 64 to be completed
-P-0000 ik = 1 / 64 is = 1 done by processor 0
-P-0000 ik = 2 / 64 is = 1 done by processor 0
-P-0000 ik = 3 / 64 is = 1 done by processor 0
-P-0000 ik = 4 / 64 is = 1 done by processor 0
-P-0000 ik = 5 / 64 is = 1 done by processor 0
-P-0000 ik = 6 / 64 is = 1 done by processor 0
-P-0000 ik = 7 / 64 is = 1 done by processor 0
-P-0000 ik = 8 / 64 is = 1 done by processor 0
-P-0000 ik = 9 / 64 is = 1 done by processor 0
-P-0000 ik = 10 / 64 is = 1 done by processor 0
-P-0000 ik = 11 / 64 is = 1 done by processor 0
-P-0000 ik = 12 / 64 is = 1 done by processor 0
-P-0000 ik = 13 / 64 is = 1 done by processor 0
-P-0000 ik = 14 / 64 is = 1 done by processor 0
-P-0000 ik = 15 / 64 is = 1 done by processor 0
-P-0000 ik = 16 / 64 is = 1 done by processor 0
-P-0000 ik = 17 / 64 is = 1 done by processor 0
-P-0000 ik = 18 / 64 is = 1 done by processor 0
-P-0000 ik = 19 / 64 is = 1 done by processor 0
-P-0000 ik = 20 / 64 is = 1 done by processor 0
-P-0000 ik = 21 / 64 is = 1 done by processor 0
-P-0000 ik = 22 / 64 is = 1 done by processor 0
-P-0000 ik = 23 / 64 is = 1 done by processor 0
-P-0000 ik = 24 / 64 is = 1 done by processor 0
-P-0000 ik = 25 / 64 is = 1 done by processor 0
-P-0000 ik = 26 / 64 is = 1 done by processor 0
-P-0000 ik = 27 / 64 is = 1 done by processor 0
-P-0000 ik = 28 / 64 is = 1 done by processor 0
-P-0000 ik = 29 / 64 is = 1 done by processor 0
-P-0000 ik = 30 / 64 is = 1 done by processor 0
-P-0000 ik = 31 / 64 is = 1 done by processor 0
-P-0000 ik = 32 / 64 is = 1 done by processor 0
-P-0000 ik = 33 / 64 is = 1 done by processor 0
-P-0000 ik = 34 / 64 is = 1 done by processor 0
-P-0000 ik = 35 / 64 is = 1 done by processor 0
-P-0000 ik = 36 / 64 is = 1 done by processor 0
-P-0000 ik = 37 / 64 is = 1 done by processor 0
-P-0000 ik = 38 / 64 is = 1 done by processor 0
-P-0000 ik = 39 / 64 is = 1 done by processor 0
-P-0000 ik = 40 / 64 is = 1 done by processor 0
-P-0000 ik = 41 / 64 is = 1 done by processor 0
-P-0000 ik = 42 / 64 is = 1 done by processor 0
-P-0000 ik = 43 / 64 is = 1 done by processor 0
-P-0000 ik = 44 / 64 is = 1 done by processor 0
-P-0000 ik = 45 / 64 is = 1 done by processor 0
-P-0000 ik = 46 / 64 is = 1 done by processor 0
-P-0000 ik = 47 / 64 is = 1 done by processor 0
-P-0000 ik = 48 / 64 is = 1 done by processor 0
-P-0000 ik = 49 / 64 is = 1 done by processor 0
-P-0000 ik = 50 / 64 is = 1 done by processor 0
-P-0000 ik = 51 / 64 is = 1 done by processor 0
-P-0000 ik = 52 / 64 is = 1 done by processor 0
-P-0000 ik = 53 / 64 is = 1 done by processor 0
-P-0000 ik = 54 / 64 is = 1 done by processor 0
-P-0000 ik = 55 / 64 is = 1 done by processor 0
-P-0000 ik = 56 / 64 is = 1 done by processor 0
-P-0000 ik = 57 / 64 is = 1 done by processor 0
-P-0000 ik = 58 / 64 is = 1 done by processor 0
-P-0000 ik = 59 / 64 is = 1 done by processor 0
-P-0000 ik = 60 / 64 is = 1 done by processor 0
-P-0000 ik = 61 / 64 is = 1 done by processor 0
-P-0000 ik = 62 / 64 is = 1 done by processor 0
-P-0000 ik = 63 / 64 is = 1 done by processor 0
-P-0000 ik = 64 / 64 is = 1 done by processor 0
-P-0000 leave_test : synchronization done...
-P-0000 leave_test : synchronization done...
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
chi0(q = 19, omega = 1, G,G')
1 2 3 4 5 6 7 8 9
1 -92.751 0.555 -1.610 14.189 16.831 14.257 15.687 16.940 15.697
0.000 -0.812 -2.794 1.669 2.706 -1.703 1.608 -2.738 -1.561
2 0.555 -98.541 -0.992 28.977 34.805 -15.305 -16.014 -18.755 -15.185
0.812 0.000 1.635 -0.901 -1.535 24.636 -26.725 29.371 -27.201
3 -1.610 -0.992 -92.756 28.658 31.682 -14.678 -15.285 -16.162 -15.593
2.794 -1.635 0.000 0.398 0.385 -24.556 26.822 -27.198 26.611
4 14.189 28.977 28.658 -91.886 -43.372 14.119 13.981 16.524 13.926
-1.669 0.901 -0.398 0.000 0.000 -0.643 0.406 -0.740 1.412
5 16.831 34.805 31.682 -43.372-101.736 16.540 16.465 19.308 16.715
-2.706 1.535 -0.385 0.000 0.000 -0.734 0.789 -0.673 2.127
6 14.257 -15.305 -14.678 14.119 16.540 -91.875 13.853 -43.340 13.902
1.703 -24.636 24.556 0.643 0.734 0.000 -1.413 -0.002 -0.402
7 15.687 -16.014 -15.285 13.981 16.465 13.853 -97.429 16.636 -44.612
-1.608 26.725 -26.822 -0.406 -0.789 1.413 0.000 2.162 0.031
8 16.940 -18.755 -16.162 16.524 19.308 -43.340 16.636-101.763 16.390
2.738 -29.371 27.198 0.740 0.673 0.002 -2.162 0.000 -0.794
9 15.697 -15.185 -15.593 13.926 16.715 13.902 -44.612 16.390 -97.453
1.561 27.201 -26.611 -1.412 -2.127 0.402 -0.031 0.794 0.000
Symmetrical epsilon(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 8.652 -0.024 0.133 -0.434 -1.008 -0.436 -0.604 -1.014 -0.604
0.000 0.035 0.230 -0.051 -0.162 0.052 -0.062 0.164 0.060
2 -0.024 3.251 0.043 -0.466 -1.097 0.246 0.324 0.591 0.308
-0.035 0.000 -0.071 0.014 0.048 -0.396 0.541 -0.925 0.551
3 0.133 0.043 8.653 -0.876 -1.897 0.449 0.588 0.968 0.600
-0.230 0.071 0.000 -0.012 -0.023 0.751 -1.033 1.629 -1.025
4 -0.434 -0.466 -0.876 2.040 0.962 -0.160 -0.199 -0.367 -0.199
0.051 -0.014 0.012 0.000 0.000 0.007 -0.006 0.016 -0.020
5 -1.008 -1.097 -1.897 0.962 5.422 -0.367 -0.460 -0.839 -0.467
0.162 -0.048 0.023 0.000 0.000 0.016 -0.022 0.029 -0.059
6 -0.436 0.246 0.449 -0.160 -0.367 2.040 -0.198 0.962 -0.198
-0.052 0.396 -0.751 -0.007 -0.016 0.000 0.020 0.000 0.006
7 -0.604 0.324 0.588 -0.199 -0.460 -0.198 2.750 -0.465 0.802
0.062 -0.541 1.033 0.006 0.022 -0.020 0.000 -0.060 -0.001
8 -1.014 0.591 0.968 -0.367 -0.839 0.962 -0.465 5.424 -0.458
-0.164 0.925 -1.629 -0.016 -0.029 0.000 0.060 0.000 0.022
9 -0.604 0.308 0.600 -0.199 -0.467 -0.198 0.802 -0.458 2.751
-0.060 -0.551 1.025 0.020 0.059 -0.006 0.001 -0.022 0.000
Symmetrical epsilon^-1(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.196 0.000 -0.001 0.010 0.008 0.010 0.011 0.008 0.011
0.000 0.000 -0.001 0.000 0.002 0.000 0.002 -0.002 -0.002
2 0.000 0.440 -0.001 0.020 0.021 -0.010 -0.011 -0.011 -0.010
0.000 0.000 0.001 0.000 -0.001 0.018 -0.019 0.018 -0.019
3 -0.001 -0.001 0.196 0.020 0.010 -0.010 -0.011 -0.005 -0.011
0.001 -0.001 0.000 0.000 0.000 -0.017 0.019 -0.009 0.019
4 0.010 0.020 0.020 0.601 -0.030 0.011 0.013 0.014 0.011
0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.000 0.000
5 0.008 0.021 0.010 -0.030 0.299 0.014 0.012 0.011 0.016
-0.002 0.001 0.000 0.000 0.000 0.000 -0.002 0.001 -0.001
6 0.010 -0.010 -0.010 0.011 0.014 0.601 0.011 -0.030 0.013
0.000 -0.018 0.017 0.000 0.000 0.000 0.000 0.000 0.001
7 0.011 -0.011 -0.011 0.013 0.012 0.011 0.496 0.016 -0.030
-0.002 0.019 -0.019 0.001 0.002 0.000 0.000 -0.001 0.000
8 0.008 -0.011 -0.005 0.014 0.011 -0.030 0.016 0.299 0.012
0.002 -0.018 0.009 0.000 -0.001 0.000 0.001 0.000 0.002
9 0.011 -0.010 -0.011 0.011 0.016 0.013 -0.030 0.012 0.496
0.002 0.019 -0.019 0.000 0.001 -0.001 0.000 -0.002 0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 19 :
109.61 [%]
--------------------------------------------------------------------------------
q-point number 20 q = ( 0.500000, 0.250000, 0.500000) [r.l.u.]
--------------------------------------------------------------------------------
use the completeness correction with the energy 43.89 [eV]
Use spectral method for the imaginary part = 0
Use symmetries to sum only over the IBZ_q = 0
Using faster algorithm based on time reversal symmetry.
Valence states in real and reciprocal space are supposed to be in memory.
Calculating chi0(q,omega,G,G")
Calculation status : 64 to be completed
-P-0000 ik = 1 / 64 is = 1 done by processor 0
-P-0000 ik = 2 / 64 is = 1 done by processor 0
-P-0000 ik = 3 / 64 is = 1 done by processor 0
-P-0000 ik = 4 / 64 is = 1 done by processor 0
-P-0000 ik = 5 / 64 is = 1 done by processor 0
-P-0000 ik = 6 / 64 is = 1 done by processor 0
-P-0000 ik = 7 / 64 is = 1 done by processor 0
-P-0000 ik = 8 / 64 is = 1 done by processor 0
-P-0000 ik = 9 / 64 is = 1 done by processor 0
-P-0000 ik = 10 / 64 is = 1 done by processor 0
-P-0000 ik = 11 / 64 is = 1 done by processor 0
-P-0000 ik = 12 / 64 is = 1 done by processor 0
-P-0000 ik = 13 / 64 is = 1 done by processor 0
-P-0000 ik = 14 / 64 is = 1 done by processor 0
-P-0000 ik = 15 / 64 is = 1 done by processor 0
-P-0000 ik = 16 / 64 is = 1 done by processor 0
-P-0000 ik = 17 / 64 is = 1 done by processor 0
-P-0000 ik = 18 / 64 is = 1 done by processor 0
-P-0000 ik = 19 / 64 is = 1 done by processor 0
-P-0000 ik = 20 / 64 is = 1 done by processor 0
-P-0000 ik = 21 / 64 is = 1 done by processor 0
-P-0000 ik = 22 / 64 is = 1 done by processor 0
-P-0000 ik = 23 / 64 is = 1 done by processor 0
-P-0000 ik = 24 / 64 is = 1 done by processor 0
-P-0000 ik = 25 / 64 is = 1 done by processor 0
-P-0000 ik = 26 / 64 is = 1 done by processor 0
-P-0000 ik = 27 / 64 is = 1 done by processor 0
-P-0000 ik = 28 / 64 is = 1 done by processor 0
-P-0000 ik = 29 / 64 is = 1 done by processor 0
-P-0000 ik = 30 / 64 is = 1 done by processor 0
-P-0000 ik = 31 / 64 is = 1 done by processor 0
-P-0000 ik = 32 / 64 is = 1 done by processor 0
-P-0000 ik = 33 / 64 is = 1 done by processor 0
-P-0000 ik = 34 / 64 is = 1 done by processor 0
-P-0000 ik = 35 / 64 is = 1 done by processor 0
-P-0000 ik = 36 / 64 is = 1 done by processor 0
-P-0000 ik = 37 / 64 is = 1 done by processor 0
-P-0000 ik = 38 / 64 is = 1 done by processor 0
-P-0000 ik = 39 / 64 is = 1 done by processor 0
-P-0000 ik = 40 / 64 is = 1 done by processor 0
-P-0000 ik = 41 / 64 is = 1 done by processor 0
-P-0000 ik = 42 / 64 is = 1 done by processor 0
-P-0000 ik = 43 / 64 is = 1 done by processor 0
-P-0000 ik = 44 / 64 is = 1 done by processor 0
-P-0000 ik = 45 / 64 is = 1 done by processor 0
-P-0000 ik = 46 / 64 is = 1 done by processor 0
-P-0000 ik = 47 / 64 is = 1 done by processor 0
-P-0000 ik = 48 / 64 is = 1 done by processor 0
-P-0000 ik = 49 / 64 is = 1 done by processor 0
-P-0000 ik = 50 / 64 is = 1 done by processor 0
-P-0000 ik = 51 / 64 is = 1 done by processor 0
-P-0000 ik = 52 / 64 is = 1 done by processor 0
-P-0000 ik = 53 / 64 is = 1 done by processor 0
-P-0000 ik = 54 / 64 is = 1 done by processor 0
-P-0000 ik = 55 / 64 is = 1 done by processor 0
-P-0000 ik = 56 / 64 is = 1 done by processor 0
-P-0000 ik = 57 / 64 is = 1 done by processor 0
-P-0000 ik = 58 / 64 is = 1 done by processor 0
-P-0000 ik = 59 / 64 is = 1 done by processor 0
-P-0000 ik = 60 / 64 is = 1 done by processor 0
-P-0000 ik = 61 / 64 is = 1 done by processor 0
-P-0000 ik = 62 / 64 is = 1 done by processor 0
-P-0000 ik = 63 / 64 is = 1 done by processor 0
-P-0000 ik = 64 / 64 is = 1 done by processor 0
-P-0000 leave_test : synchronization done...
-P-0000 leave_test : synchronization done...
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
chi0(q = 20, omega = 1, G,G')
1 2 3 4 5 6 7 8 9
1-101.740 1.309 -3.296 14.272 19.186 12.360 15.072 16.937 16.481
0.000 2.100 -0.204 -0.373 -0.673 -1.383 4.118 -2.735 0.801
2 1.309 -93.226 -0.957 23.649 30.466 -12.005 -13.338 -16.178 -13.963
-2.100 0.000 0.637 -0.117 -0.664 19.742 -21.389 25.677 -23.984
3 -3.296 -0.957-101.740 28.322 37.590 -12.081 -15.642 -15.494 -17.446
0.204 -0.637 0.000 -0.049 -0.007 -21.306 28.033 -27.565 29.926
4 14.272 23.649 28.322 -87.159 -38.726 10.838 11.735 13.376 12.747
0.373 0.117 0.049 0.000 -0.002 0.201 -2.002 0.996 -1.229
5 19.186 30.466 37.590 -38.726-101.715 13.095 15.063 16.927 16.711
0.673 0.664 0.007 0.002 0.000 0.484 -4.092 2.708 -2.146
6 12.360 -12.005 -12.081 10.838 13.095 -84.638 11.308 -34.317 11.814
1.383 -19.742 21.306 -0.201 -0.484 0.000 -0.445 0.044 0.169
7 15.072 -13.338 -15.642 11.735 15.063 11.308 -91.844 14.705 -40.477
-4.118 21.389 -28.033 2.002 4.092 0.445 0.000 0.029 0.071
8 16.937 -16.178 -15.494 13.376 16.927 -34.317 14.705 -92.760 15.617
2.735 -25.677 27.565 -0.996 -2.708 -0.044 -0.029 0.000 1.577
9 16.481 -13.963 -17.446 12.747 16.711 11.814 -40.477 15.617 -97.448
-0.801 23.984 -29.926 1.229 2.146 -0.169 -0.071 -1.577 0.000
Symmetrical epsilon(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 5.423 -0.037 0.143 -0.284 -0.834 -0.234 -0.357 -1.014 -0.461
0.000 -0.059 0.009 0.007 0.029 0.026 -0.098 0.164 -0.022
2 -0.037 2.705 0.027 -0.305 -0.859 0.148 0.205 0.628 0.253
0.059 0.000 -0.018 0.002 0.019 -0.243 0.329 -0.998 0.435
3 0.143 0.027 5.423 -0.563 -1.634 0.229 0.371 0.928 0.488
-0.009 0.018 0.000 0.001 0.000 0.404 -0.664 1.651 -0.836
4 -0.284 -0.305 -0.563 1.792 0.770 -0.094 -0.127 -0.366 -0.163
-0.007 -0.002 -0.001 0.000 0.000 -0.002 0.022 -0.027 0.016
5 -0.834 -0.859 -1.634 0.770 5.421 -0.248 -0.357 -1.014 -0.467
-0.029 -0.019 0.000 0.000 0.000 -0.009 0.097 -0.162 0.060
6 -0.234 0.148 0.229 -0.094 -0.248 1.700 -0.117 0.896 -0.144
-0.026 0.243 -0.404 0.002 0.009 0.000 0.005 -0.001 -0.002
7 -0.357 0.205 0.371 -0.127 -0.357 -0.117 2.186 -0.480 0.617
0.098 -0.329 0.664 -0.022 -0.097 -0.005 0.000 -0.001 -0.001
8 -1.014 0.628 0.928 -0.366 -1.014 0.896 -0.480 8.653 -0.601
-0.164 0.998 -1.651 0.027 0.162 0.001 0.001 0.000 -0.061
9 -0.461 0.253 0.488 -0.163 -0.467 -0.144 0.617 -0.601 2.751
0.022 -0.435 0.836 -0.016 -0.060 0.002 0.001 0.061 0.000
Symmetrical epsilon^-1(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.299 0.000 0.000 0.010 0.011 0.009 0.012 0.008 0.013
0.000 0.002 -0.001 0.000 0.001 0.000 0.002 -0.002 -0.002
2 0.000 0.492 0.000 0.018 0.022 -0.009 -0.010 -0.010 -0.011
-0.002 0.000 0.002 0.000 -0.001 0.015 -0.017 0.017 -0.019
3 0.000 0.000 0.299 0.020 0.020 -0.010 -0.012 -0.005 -0.012
0.001 -0.002 0.000 0.000 0.000 -0.017 0.021 -0.009 0.022
4 0.010 0.018 0.020 0.649 -0.026 0.010 0.011 0.011 0.010
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001
5 0.011 0.022 0.020 -0.026 0.299 0.011 0.012 0.008 0.016
-0.001 0.001 0.000 0.000 0.000 0.000 -0.002 0.002 0.001
6 0.009 -0.009 -0.010 0.010 0.011 0.667 0.009 -0.023 0.011
0.000 -0.015 0.017 0.000 0.000 0.000 0.000 0.000 0.000
7 0.012 -0.010 -0.012 0.011 0.012 0.009 0.574 0.013 -0.027
-0.002 0.017 -0.021 0.000 0.002 0.000 0.000 0.000 0.000
8 0.008 -0.010 -0.005 0.011 0.008 -0.023 0.013 0.196 0.011
0.002 -0.017 0.009 0.000 -0.002 0.000 0.000 0.000 0.002
9 0.013 -0.011 -0.012 0.010 0.016 0.011 -0.027 0.011 0.496
0.002 0.019 -0.022 0.001 -0.001 0.000 0.000 -0.002 0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 20 :
109.74 [%]
--------------------------------------------------------------------------------
q-point number 21 q = ( 0.000000, 0.500000, 0.500000) [r.l.u.]
--------------------------------------------------------------------------------
use the completeness correction with the energy 43.89 [eV]
Use spectral method for the imaginary part = 0
Use symmetries to sum only over the IBZ_q = 0
Using faster algorithm based on time reversal symmetry.
Valence states in real and reciprocal space are supposed to be in memory.
Calculating chi0(q,omega,G,G")
Calculation status : 64 to be completed
-P-0000 ik = 1 / 64 is = 1 done by processor 0
-P-0000 ik = 2 / 64 is = 1 done by processor 0
-P-0000 ik = 3 / 64 is = 1 done by processor 0
-P-0000 ik = 4 / 64 is = 1 done by processor 0
-P-0000 ik = 5 / 64 is = 1 done by processor 0
-P-0000 ik = 6 / 64 is = 1 done by processor 0
-P-0000 ik = 7 / 64 is = 1 done by processor 0
-P-0000 ik = 8 / 64 is = 1 done by processor 0
-P-0000 ik = 9 / 64 is = 1 done by processor 0
-P-0000 ik = 10 / 64 is = 1 done by processor 0
-P-0000 ik = 11 / 64 is = 1 done by processor 0
-P-0000 ik = 12 / 64 is = 1 done by processor 0
-P-0000 ik = 13 / 64 is = 1 done by processor 0
-P-0000 ik = 14 / 64 is = 1 done by processor 0
-P-0000 ik = 15 / 64 is = 1 done by processor 0
-P-0000 ik = 16 / 64 is = 1 done by processor 0
-P-0000 ik = 17 / 64 is = 1 done by processor 0
-P-0000 ik = 18 / 64 is = 1 done by processor 0
-P-0000 ik = 19 / 64 is = 1 done by processor 0
-P-0000 ik = 20 / 64 is = 1 done by processor 0
-P-0000 ik = 21 / 64 is = 1 done by processor 0
-P-0000 ik = 22 / 64 is = 1 done by processor 0
-P-0000 ik = 23 / 64 is = 1 done by processor 0
-P-0000 ik = 24 / 64 is = 1 done by processor 0
-P-0000 ik = 25 / 64 is = 1 done by processor 0
-P-0000 ik = 26 / 64 is = 1 done by processor 0
-P-0000 ik = 27 / 64 is = 1 done by processor 0
-P-0000 ik = 28 / 64 is = 1 done by processor 0
-P-0000 ik = 29 / 64 is = 1 done by processor 0
-P-0000 ik = 30 / 64 is = 1 done by processor 0
-P-0000 ik = 31 / 64 is = 1 done by processor 0
-P-0000 ik = 32 / 64 is = 1 done by processor 0
-P-0000 ik = 33 / 64 is = 1 done by processor 0
-P-0000 ik = 34 / 64 is = 1 done by processor 0
-P-0000 ik = 35 / 64 is = 1 done by processor 0
-P-0000 ik = 36 / 64 is = 1 done by processor 0
-P-0000 ik = 37 / 64 is = 1 done by processor 0
-P-0000 ik = 38 / 64 is = 1 done by processor 0
-P-0000 ik = 39 / 64 is = 1 done by processor 0
-P-0000 ik = 40 / 64 is = 1 done by processor 0
-P-0000 ik = 41 / 64 is = 1 done by processor 0
-P-0000 ik = 42 / 64 is = 1 done by processor 0
-P-0000 ik = 43 / 64 is = 1 done by processor 0
-P-0000 ik = 44 / 64 is = 1 done by processor 0
-P-0000 ik = 45 / 64 is = 1 done by processor 0
-P-0000 ik = 46 / 64 is = 1 done by processor 0
-P-0000 ik = 47 / 64 is = 1 done by processor 0
-P-0000 ik = 48 / 64 is = 1 done by processor 0
-P-0000 ik = 49 / 64 is = 1 done by processor 0
-P-0000 ik = 50 / 64 is = 1 done by processor 0
-P-0000 ik = 51 / 64 is = 1 done by processor 0
-P-0000 ik = 52 / 64 is = 1 done by processor 0
-P-0000 ik = 53 / 64 is = 1 done by processor 0
-P-0000 ik = 54 / 64 is = 1 done by processor 0
-P-0000 ik = 55 / 64 is = 1 done by processor 0
-P-0000 ik = 56 / 64 is = 1 done by processor 0
-P-0000 ik = 57 / 64 is = 1 done by processor 0
-P-0000 ik = 58 / 64 is = 1 done by processor 0
-P-0000 ik = 59 / 64 is = 1 done by processor 0
-P-0000 ik = 60 / 64 is = 1 done by processor 0
-P-0000 ik = 61 / 64 is = 1 done by processor 0
-P-0000 ik = 62 / 64 is = 1 done by processor 0
-P-0000 ik = 63 / 64 is = 1 done by processor 0
-P-0000 ik = 64 / 64 is = 1 done by processor 0
-P-0000 leave_test : synchronization done...
-P-0000 leave_test : synchronization done...
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
chi0(q = 21, omega = 1, G,G')
1 2 3 4 5 6 7 8 9
1 -98.211 -1.269 0.030 13.271 16.611 15.855 17.990 17.988 15.847
0.000 0.016 -0.008 -0.004 -0.002 1.084 0.802 -0.799 -1.099
2 -1.269 -95.937 -1.308 26.806 33.286 -13.910 -16.740 -16.727 -13.925
-0.016 0.000 -0.014 0.012 0.012 23.556 -26.640 26.662 -23.543
3 0.030 -1.308 -98.217 27.313 31.540 -16.368 -17.823 -17.809 -16.361
0.008 0.014 0.000 0.009 -0.002 -26.788 29.905 -29.892 26.809
4 13.271 26.806 27.313 -88.958 -40.080 13.074 14.541 14.543 13.077
0.004 -0.012 -0.009 0.000 0.002 -0.374 0.056 -0.068 0.374
5 16.611 33.286 31.540 -40.080 -98.197 16.071 17.987 17.986 16.098
0.002 -0.012 0.002 -0.002 0.000 0.001 -0.794 0.799 -0.009
6 15.855 -13.910 -16.368 13.074 16.071 -92.941 14.162 -43.469 12.604
-1.084 -23.556 26.788 0.374 -0.001 0.000 1.137 -0.054 1.697
7 17.990 -16.740 -17.823 14.541 17.987 14.162-101.409 16.350 -43.493
-0.802 26.640 -29.905 -0.056 0.794 -1.137 0.000 0.016 -0.057
8 17.988 -16.727 -17.809 14.543 17.986 -43.469 16.350-101.423 14.163
0.799 -26.662 29.892 0.068 -0.799 0.054 -0.016 0.000 1.152
9 15.847 -13.925 -16.361 13.077 16.098 12.604 -43.493 14.163 -92.955
1.099 23.543 -26.809 -0.374 0.009 -1.697 0.057 -1.152 0.000
Symmetrical epsilon(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 7.617 0.048 -0.002 -0.341 -1.119 -0.460 -0.772 -0.772 -0.459
0.000 -0.001 0.001 0.000 0.000 -0.031 -0.034 0.034 0.032
2 0.048 3.063 0.050 -0.389 -1.267 0.228 0.406 0.405 0.228
0.001 0.000 0.001 0.000 0.000 -0.386 0.646 -0.646 0.386
3 -0.002 0.050 7.618 -0.702 -2.125 0.475 0.765 0.764 0.474
-0.001 -0.001 0.000 0.000 0.000 0.777 -1.283 1.282 -0.777
4 -0.341 -0.389 -0.702 1.873 1.031 -0.145 -0.238 -0.238 -0.145
0.000 0.000 0.000 0.000 0.000 0.004 -0.001 0.001 -0.004
5 -1.119 -1.267 -2.125 1.031 7.616 -0.466 -0.772 -0.772 -0.467
0.000 0.000 0.000 0.000 0.000 0.000 0.034 -0.034 0.000
6 -0.460 0.228 0.475 -0.145 -0.466 2.160 -0.261 0.802 -0.157
0.031 0.386 -0.777 -0.004 0.000 0.000 -0.021 0.001 -0.021
7 -0.772 0.406 0.765 -0.238 -0.772 -0.261 3.770 -0.447 0.803
0.034 -0.646 1.283 0.001 -0.034 0.021 0.000 0.000 0.001
8 -0.772 0.405 0.764 -0.238 -0.772 0.802 -0.447 3.770 -0.261
-0.034 0.646 -1.282 -0.001 0.034 -0.001 0.000 0.000 -0.021
9 -0.459 0.228 0.474 -0.145 -0.467 -0.157 0.803 -0.261 2.160
-0.032 -0.386 0.777 0.004 0.000 0.021 -0.001 0.021 0.000
Symmetrical epsilon^-1(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.224 -0.002 -0.001 0.009 0.006 0.011 0.011 0.011 0.011
0.000 0.000 0.000 0.000 0.000 0.001 0.002 -0.002 -0.001
2 -0.002 0.454 -0.002 0.019 0.019 -0.010 -0.012 -0.012 -0.010
0.000 0.000 0.000 0.000 0.000 0.018 -0.019 0.019 -0.018
3 -0.001 -0.002 0.224 0.019 0.005 -0.012 -0.011 -0.010 -0.012
0.000 0.000 0.000 0.000 0.000 -0.019 0.017 -0.017 0.019
4 0.009 0.019 0.019 0.631 -0.027 0.010 0.013 0.013 0.010
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
5 0.006 0.019 0.005 -0.027 0.224 0.014 0.011 0.011 0.014
0.000 0.000 0.000 0.000 0.000 0.001 -0.002 0.002 -0.001
6 0.011 -0.010 -0.012 0.010 0.014 0.581 0.012 -0.029 0.013
-0.001 -0.018 0.019 0.000 -0.001 0.000 0.001 0.000 0.001
7 0.011 -0.012 -0.011 0.013 0.011 0.012 0.397 0.017 -0.029
-0.002 0.019 -0.017 0.000 0.002 -0.001 0.000 0.000 0.000
8 0.011 -0.012 -0.010 0.013 0.011 -0.029 0.017 0.397 0.012
0.002 -0.019 0.017 0.000 -0.002 0.000 0.000 0.000 0.001
9 0.011 -0.010 -0.012 0.010 0.014 0.013 -0.029 0.012 0.581
0.001 0.018 -0.019 0.000 0.001 -0.001 0.000 -0.001 0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 21 :
109.11 [%]
-P-0000
-P-0000
================================================================================
-P-0000 == DATASET 4
==================================================================
-P-0000
dtsetcopy : copying area algalch the actual size ( 2) of the index (
1) differs from its standard size ( 0)
dtsetcopy : copying area kberry the actual size ( 20) of the index (
2) differs from its standard size ( 1)
dtsetcopy : copying area nband the actual size ( 21) of the index (
1) differs from its standard size ( 1)
dtsetcopy : copying area mixalch the actual size ( 2) of the index (
1) differs from its standard size ( 0)
dtsetcopy : copying area mixalch the actual size ( 2) of the index (
2) differs from its standard size ( 0)
dtsetcopy : copying area shiftk the actual size ( 8) of the index (
2) differs from its standard size ( 1)
mkfilename : getscr/=0, take file _SCR from output of DATASET 3.
mkfilename : getkss/=0, take file _KSS from output of DATASET 2.
getdim_nloc : deduce lmnmax = 9, lnmax = 3,
lmnmaxso= 9, lnmaxso= 3.
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 single precision arithmetic ; gwpc = 4
Unit cell volume ucvol= 7.2578388E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 45
ecut(hartree)= 14.836 => boxcut(ratio)= 2.07203
==== FFT mesh for density and matrix elements of V_Hxc ====
FFT mesh divisions ........................ 30 30 45
Augmented FFT divisions ................... 31 31 45
FFT algorithm ............................. 112
FFT cache size ............................ 16
FFT parallelization level ................. 0
Number of processors in my FFT group ...... 1
Index of me in my FFT group ............... 0
No of xy planes in R space treated by me .. 0
No of xy planes in G space treated by me .. 0
MPI communicator for FFT .................. 0
Value of ngfft(15:18) ..................... 0 0 0 0
testkss : testing Fortran KSS structure file og_DS2_KSS
-----------------------------------------------
KSS abinit double precision form
generated by ABINIT 5.8.3 header version 57
title of file:
Results from ABINIT code
Ab-initio plane waves calculation
number of atomic species 2
number of atoms 9
Highest angular component +1 3
number of symmetry operations 4
number of plane waves 3001
number of irred k-points 21
number of bands 44
number of spinorial components 1
number of spin polarisations 1
number of density components 1
-----------------------------------------------
testkss: reading occupation numbers ...
symatm: atom number 1 is reached starting at atom
1 2 1 2
symatm: atom number 2 is reached starting at atom
2 1 2 1
symatm: atom number 3 is reached starting at atom
3 3 3 3
symatm: atom number 4 is reached starting at atom
4 7 5 6
symatm: atom number 5 is reached starting at atom
5 6 4 7
symatm: atom number 6 is reached starting at atom
6 5 7 4
symatm: atom number 7 is reached starting at atom
7 4 6 5
symatm: atom number 8 is reached starting at atom
8 9 9 8
symatm: atom number 9 is reached starting at atom
9 8 8 9
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 7.2368304 -4.1781860 0.0000000 G(1)= 0.1381820 0.0000000
0.0000000
R(2)= 0.0000000 8.3563720 0.0000000 G(2)= 0.0690910 0.1196692
0.0000000
R(3)= 0.0000000 0.0000000 12.0016554 G(3)= 0.0000000 0.0000000
0.0833218
Unit cell volume ucvol= 7.2578388E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
Time-reversal symmetry is present
1 0 0 0 1 0 0 0 1 0.0000000 0.0000000 0.0000000
1
1 0 0 -1 -1 0 0 0 -1 0.0000000 0.0000000 0.0000000
1
-1 0 0 0 -1 0 0 0 1 0.0000000 0.0000000 0.0000000
1
-1 0 0 1 1 0 0 0 -1 0.0000000 0.0000000 0.0000000
1
Number of points in the IBZ : 21
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 0.06250
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.03125
4) 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.03125
5) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.06250
6) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.03125
7) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.01563
8) 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.03125
9) 2.50000000E-01 0.00000000E+00 2.50000000E-01 0.12500
10) 5.00000000E-01 0.00000000E+00 2.50000000E-01 0.06250
11) 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.06250
12) 2.50000000E-01 2.50000000E-01 2.50000000E-01 0.12500
13) 5.00000000E-01 2.50000000E-01 2.50000000E-01 0.06250
14) 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.03125
15) 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.01563
16) 2.50000000E-01 0.00000000E+00 5.00000000E-01 0.06250
17) 5.00000000E-01 0.00000000E+00 5.00000000E-01 0.03125
18) 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.03125
19) 2.50000000E-01 2.50000000E-01 5.00000000E-01 0.06250
20) 5.00000000E-01 2.50000000E-01 5.00000000E-01 0.03125
21) 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.01563
together with 4 symmetry operations and time-reversal
yields 64 points in the Brillouin Zone (BZ) :
findk : check if the k-points for sigma are in the set of BZ
check ok !
setshells : ecut_trial = 10.00
init_Er_from_file : testing file og_DS3_SCR
===============================================================================
ECHO of the ABINIT-SCR file header
SCR file: epsilon^-1 , calculated using inclvkb = 1
TESTPARTICLE RPA
Identifier 4
Kxc kernel 0
Treatment of q-->0 limit 0
headform 56
fform 1002
gwcalctyp -1
Number of components 1 1
Number of q-points 21
Number of q-directions 0
Number of frequencies 1
Number of bands used 44
Dimension of matrix 1091
Number of planewaves used 2019
Spectral method 0
Test_type 0
Time-ordering 1
Scissor Energy 0.000000E+00
Spectral smearing 0.000000E+00
Complex Imaginary Shift 3.674933E-03
q-points [r.l.u.]:
1 0.000000 0.000000 0.000000
2 0.250000 0.000000 0.000000
3 0.500000 0.000000 0.000000
4 0.000000 0.250000 0.000000
5 0.250000 0.250000 0.000000
6 0.500000 0.250000 0.000000
7 0.000000 0.500000 0.000000
8 0.000000 0.000000 0.250000
9 0.250000 0.000000 0.250000
10 0.500000 0.000000 0.250000
11 0.000000 0.250000 0.250000
12 0.250000 0.250000 0.250000
13 0.500000 0.250000 0.250000
14 0.000000 0.500000 0.250000
15 0.000000 0.000000 0.500000
16 0.250000 0.000000 0.500000
17 0.500000 0.000000 0.500000
18 0.000000 0.250000 0.500000
19 0.250000 0.250000 0.500000
20 0.500000 0.250000 0.500000
21 0.000000 0.500000 0.500000
Frequencies used [eV]:
1 0.00 0.00
End the ECHO of the ABINIT-SCR file header
===============================================================================
===============================================================================
ECHO of the ABINIT file header
First record :
.codvsn,headform,fform = 5.8.3 57 1002
Second record :
bantot,intxc,ixc,natom = 924 0 7 9
ngfft(1:3),nkpt = 30 30 45 21
nspden,nspinor = 1 1
nsppol,nsym,npsp,ntypat = 1 4 2 2
occopt,pertcase,usepaw = 1 0 0
ecut,ecutdg,ecutsm = 1.4836370513E+01 1.4836370513E+01
0.0000000000E+00
ecut_eff = 1.4836370513E+01
qptn(1:3) = 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00
rprimd(1:3,1) = 7.2368304354E+00 -4.1781860000E+00
0.0000000000E+00
rprimd(1:3,2) = 0.0000000000E+00 8.3563720000E+00
0.0000000000E+00
rprimd(1:3,3) = 0.0000000000E+00 0.0000000000E+00
1.2001655445E+01
stmbias,tphysel,tsmear = 0.0000000000E+00 0.0000000000E+00
4.0000000000E-02
Third record :
istwfk= 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1
nband = 44 44 44 44 44 44 44 44 44 44 44 44
44 44 44 44 44 44 44 44 44
npwarr= 2019 2019 2019 2019 2019 2019 2019 2019 2019 2019
2019 2019 2019 2019 2019 2019 2019 2019 2019 2019
2019
so_psp= 1 1
symafm=
1 1 1 1
symrel=
1 0 0 0 1 0 0 0 1 1 0 0 -1 -1 0 0
0 -1
-1 0 0 0 -1 0 0 0 1 -1 0 0 1 1 0 0
0 -1
type = 1 1 1 2 2 2 2 2 2
kptns = (max 50 k-points will be written)
0.000000E+00 0.000000E+00 0.000000E+00
2.500000E-01 0.000000E+00 0.000000E+00
5.000000E-01 0.000000E+00 0.000000E+00
0.000000E+00 2.500000E-01 0.000000E+00
2.500000E-01 2.500000E-01 0.000000E+00
5.000000E-01 2.500000E-01 0.000000E+00
0.000000E+00 5.000000E-01 0.000000E+00
0.000000E+00 0.000000E+00 2.500000E-01
2.500000E-01 0.000000E+00 2.500000E-01
5.000000E-01 0.000000E+00 2.500000E-01
0.000000E+00 2.500000E-01 2.500000E-01
2.500000E-01 2.500000E-01 2.500000E-01
5.000000E-01 2.500000E-01 2.500000E-01
0.000000E+00 5.000000E-01 2.500000E-01
0.000000E+00 0.000000E+00 5.000000E-01
2.500000E-01 0.000000E+00 5.000000E-01
5.000000E-01 0.000000E+00 5.000000E-01
0.000000E+00 2.500000E-01 5.000000E-01
2.500000E-01 2.500000E-01 5.000000E-01
5.000000E-01 2.500000E-01 5.000000E-01
0.000000E+00 5.000000E-01 5.000000E-01
wtk =
0.02 0.06 0.03 0.03 0.06 0.03 0.02 0.03 0.12 0.06
0.06 0.12 0.06 0.03 0.02 0.06 0.03 0.03 0.06 0.03
0.02
occ =
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
tnons =
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
znucl= 24.00 14.00
Pseudopotential info :
title=Cr s/p hamann-type ,d TM type, s orbital is taken as reference
znuclpsp= 24.00, zionpsp= 14.00, pspso= 0, pspdat= 90610, pspcod= 6,
pspxc= 7
lmnmax = 3
title=Si s/p TM type, p orbital is taken as reference lloc=1
znuclpsp= 14.00, zionpsp= 4.00, pspso= 0, pspdat= 90610, pspcod= 6,
pspxc= 7
lmnmax = 3
Last record :
residm,etot,fermie= 1.000000E+20 1.000000000000E+20 1.000000E+20
xred =
-5.000000E-01 -5.000000E-01 -1.666667E-01
0.000000E+00 -5.000000E-01 1.666667E-01
-5.000000E-01 0.000000E+00 -5.000000E-01
3.333333E-01 1.666667E-01 1.666667E-01
-3.333333E-01 -1.666667E-01 1.666667E-01
-1.666667E-01 1.666667E-01 -1.666667E-01
1.666667E-01 -1.666667E-01 -1.666667E-01
1.666667E-01 3.333333E-01 -5.000000E-01
-1.666667E-01 -3.333333E-01 -5.000000E-01
End the ECHO of the ABINIT file header
===============================================================================
==== CHECK ====
SCR file: epsilon^-1 , calculated using inclvkb = 1
TESTPARTICLE RPA
Identifier 4
Kxc kernel 0
Treatment of q-->0 limit 0
headform 56
fform 1002
gwcalctyp -1
Number of components 1 1
Number of q-points 21
Number of q-directions 0
Number of frequencies 1
Number of bands used 44
Dimension of matrix 1091
Number of planewaves used 2019
Spectral method 0
Test_type 0
Time-ordering 1
Scissor Energy 0.000000E+00
Spectral smearing 0.000000E+00
Complex Imaginary Shift 3.674933E-03
The header contains additional records.
q-points in irreducible wedge (IBZ) 21
q-points [reciprocal lattice units]:
1 0.000000 0.000000 0.000000
2 0.250000 0.000000 0.000000
3 0.500000 0.000000 0.000000
4 0.000000 0.250000 0.000000
5 0.250000 0.250000 0.000000
6 0.500000 0.250000 0.000000
7 0.000000 0.500000 0.000000
8 0.000000 0.000000 0.250000
9 0.250000 0.000000 0.250000
10 0.500000 0.000000 0.250000
11 0.000000 0.250000 0.250000
12 0.250000 0.250000 0.250000
13 0.500000 0.250000 0.250000
14 0.000000 0.500000 0.250000
15 0.000000 0.000000 0.500000
16 0.250000 0.000000 0.500000
17 0.500000 0.000000 0.500000
18 0.000000 0.250000 0.500000
19 0.250000 0.250000 0.500000
20 0.500000 0.250000 0.500000
21 0.000000 0.500000 0.500000
together with the 4 symmetry operations and inversion
have yielded 64 q-points in Brillouin Zone (BZ):
1 0.000 0.000 0.000 0.250 0.000 0.000 0.250 -0.250 0.000
-0.250 0.000 0.000
5 -0.250 0.250 0.000 0.500 0.000 0.000 0.500 -0.500 0.000
0.000 0.250 0.000
9 0.000 -0.250 0.000 0.250 0.250 0.000 0.250 -0.500 0.000
-0.250 -0.250 0.000
13 -0.250 0.500 0.000 0.500 0.250 0.000 -0.500 -0.250 0.000
0.000 0.500 0.000
17 0.000 0.000 0.250 0.000 0.000 -0.250 0.250 0.000 0.250
0.250 -0.250 -0.250
21 -0.250 0.000 0.250 -0.250 0.250 -0.250 -0.250 0.000 -0.250
-0.250 0.250 0.250
25 0.250 0.000 -0.250 0.250 -0.250 0.250 0.500 0.000 0.250
0.500 -0.500 -0.250
29 -0.500 0.000 -0.250 -0.500 0.500 0.250 0.000 0.250 0.250
0.000 -0.250 -0.250
33 0.000 -0.250 0.250 0.000 0.250 -0.250 0.250 0.250 0.250
0.250 -0.500 -0.250
37 -0.250 -0.250 0.250 -0.250 0.500 -0.250 -0.250 -0.250 -0.250
-0.250 0.500 0.250
41 0.250 0.250 -0.250 0.250 -0.500 0.250 0.500 0.250 0.250
0.500 -0.750 -0.250
45 -0.500 -0.250 0.250 -0.500 0.750 -0.250 0.000 0.500 0.250
0.000 -0.500 -0.250
49 0.000 0.000 0.500 0.250 0.000 0.500 0.250 -0.250 -0.500
-0.250 0.000 0.500
53 -0.250 0.250 -0.500 0.500 0.000 0.500 0.500 -0.500 -0.500
0.000 0.250 0.500
57 0.000 -0.250 -0.500 0.250 0.250 0.500 0.250 -0.500 -0.500
-0.250 -0.250 0.500
61 -0.250 0.500 -0.500 0.500 0.250 0.500 -0.500 -0.250 0.500
0.000 0.500 0.500
optimal value for ng0sh = 1 2 1
==== Info on the G-sphere ====
Number of G vectors ... 2019
Number of shells ...... 139
Time reversal symmetry is used
Shell Tot no. of Gs Cutoff [Ha]
1 1 0.000
2 3 0.137
3 9 0.377
4 21 0.514
5 23 0.548
6 35 0.925
7 41 1.131
8 43 1.233
9 55 1.268
10 61 1.508
11 73 1.610
12 85 1.645
13 97 1.679
14 109 2.056
15 111 2.193
16 123 2.364
17 135 2.570
18 147 2.638
19 159 2.741
20 183 2.775
21 207 3.187
22 219 3.323
23 225 3.392
24 227 3.426
25 239 3.529
26 251 3.700
27 263 3.803
28 287 3.872
29 299 3.940
30 305 4.523
31 317 4.557
32 329 4.626
33 341 4.660
34 365 4.831
35 377 4.900
36 379 4.933
37 391 4.934
38 415 5.037
39 427 5.071
40 439 5.310
41 463 5.448
42 475 5.585
43 487 5.756
44 493 6.030
45 505 6.064
46 529 6.064
47 553 6.133
48 565 6.168
49 577 6.441
50 589 6.579
51 591 6.715
52 603 6.716
53 615 6.818
54 627 7.092
55 651 7.092
56 663 7.161
57 675 7.264
58 699 7.298
59 723 7.572
60 747 7.709
61 759 7.846
62 771 7.915
63 783 7.949
64 807 8.052
65 819 8.223
66 831 8.223
67 843 8.326
68 867 8.326
69 891 8.395
70 915 8.463
71 917 8.771
72 929 9.147
73 953 9.148
74 977 9.353
75 1001 9.354
76 1007 9.423
77 1019 9.456
78 1031 9.456
79 1043 9.560
80 1067 9.833
81 1079 9.901
82 1091 9.971
83 1103 10.107
84 1127 10.108
85 1133 10.176
86 1145 10.278
87 1157 10.313
88 1169 10.553
89 1193 10.587
90 1205 10.656
91 1229 10.690
92 1241 10.725
93 1253 10.964
94 1255 11.100
95 1279 11.102
96 1291 11.238
97 1315 11.341
98 1339 11.409
99 1351 11.410
100 1363 11.477
101 1387 11.615
102 1399 11.615
103 1411 11.684
104 1435 11.787
105 1459 11.821
106 1483 12.095
107 1495 12.163
108 1507 12.231
109 1531 12.232
110 1543 12.369
111 1555 12.608
112 1567 12.745
113 1591 12.746
114 1615 12.848
115 1627 12.849
116 1651 12.917
117 1663 13.293
118 1669 13.569
119 1681 13.602
120 1705 13.670
121 1707 13.704
122 1719 13.706
123 1743 13.739
124 1767 13.876
125 1791 13.877
126 1803 13.946
127 1827 13.979
128 1839 14.081
129 1863 14.083
130 1875 14.117
131 1887 14.356
132 1899 14.492
133 1923 14.494
134 1947 14.630
135 1959 14.699
136 1971 14.801
137 1983 14.802
138 1995 14.835
139 2019 14.836
setup_coulombian : cutoff-mode = CRYSTAL
q-points for optical limit: 1
1) 0.000010 0.000020 0.000030
setmesh: npwwfn = 2019; Max (m1,m2,m3) = 7 7 10
npweps/npwsigx= 2019; Max (mm1,mm2,mm3)= 8 9 11
mG0 added = 1 2 1
calculated ecutwfn = 14.836 [Ha]
calculated ecutsigx/ecuteps = 14.836 [Ha]
using method = 2 with ecuteff = 59.345 [Ha]
finding a FFT mesh compatible with all the symmetries
setmesh: divisor mesh 1 1 1
setmesh: FFT mesh size selected = 25x 25x 45
total number of points = 28125
================================================================================
- hdr_check: checking restart file header for consistency -
current calculation restart file
------------------- ------------
calculation expects a screening | input file contains a screening
. ABINIT code version 5.8.3 | ABINIT code version 5.8.3
. date 20090806 bantot 924 natom 9 | date 20090806 bantot 924 natom
9
nkpt 21 nsym 4 ngfft 30, 30, 45 | nkpt 21 nsym 4 ngfft 45, 45,
60
ntypat 2 ecut_eff 14.8363705 | ntypat 2 ecut_eff 30.0000000
usepaw 0 | usepaw 0
usewvl 0 | usewvl 0
rprimd: | rprimd:
7.2368304 -4.1781860 0.0000000 | 7.2368304 -4.1781860
0.0000000
0.0000000 8.3563720 0.0000000 | 0.0000000 8.3563720
0.0000000
0.0000000 0.0000000 12.0016554 | 0.0000000 0.0000000
12.0016554
hdr_check: WARNING -
input ecut_eff= 14.836371 /= disk file ecut_eff= 30.000000.
nband: | nband:
44 44 44 44 44 44 44 44 44 | 44 44 44 44 44 44 44 44
44
44 44 44 44 44 44 44 44 44 | 44 44 44 44 44 44 44 44
44
44 44 44 | 44 44 44
symafm: | symafm:
1 1 1 1 | 1 1 1 1
symrel: | symrel:
1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
1 0 0 -1 -1 0 0 0 -1 | 1 0 0 -1 -1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-1 0 0 1 1 0 0 0 -1 | -1 0 0 1 1 0 0 0 -1
typat: | typat:
1 1 1 2 2 2 2 2 2 | 1 1 1 2 2 2 2 2 2
so_psp : | so_psp :
1 1 | 1 1
istwfk: | istwfk:
1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1
1
1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1
kpt: | kpt:
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.2500000 0.0000000 0.0000000 | 0.2500000 0.0000000
0.0000000
0.5000000 0.0000000 0.0000000 | 0.5000000 0.0000000
0.0000000
0.0000000 0.2500000 0.0000000 | 0.0000000 0.2500000
0.0000000
0.2500000 0.2500000 0.0000000 | 0.2500000 0.2500000
0.0000000
wtk: | wtk:
0.016 0.062 0.031 0.031 0.062 | 0.016 0.062 0.031 0.031 0.062
occ: | occ:
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0
2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 | 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0
0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 | 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
2.0
tnons: | tnons:
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
znucl: | znucl:
24.00 14.00 | 24.00 14.00
pseudopotential atom type 1: | pseudopotential atom type 1:
pspso 0 pspxc 7 | pspso 0 pspxc 7
pspdat 90610 pspcod 6 zion 14.0 | pspdat 90610 pspcod 6 zion
14.0
pseudopotential atom type 2: | pseudopotential atom type 2:
pspso 0 pspxc 7 | pspso 0 pspxc 7
pspdat 90610 pspcod 6 zion 4.0 | pspdat 90610 pspcod 6 zion
4.0
xred: | xred:
-0.5000000 -0.5000000 -0.1666667 | -0.5000000 -0.5000000
-0.1666667
0.0000000 -0.5000000 0.1666667 | 0.0000000 -0.5000000
0.1666667
-0.5000000 0.0000000 -0.5000000 | -0.5000000 0.0000000
-0.5000000
0.3333333 0.1666667 0.1666667 | 0.3333333 0.1666667
0.1666667
-0.3333333 -0.1666667 0.1666667 | -0.3333333 -0.1666667
0.1666667
-0.1666667 0.1666667 -0.1666667 | -0.1666667 0.1666667
-0.1666667
0.1666667 -0.1666667 -0.1666667 | 0.1666667 -0.1666667
-0.1666667
0.1666667 0.3333333 -0.5000000 | 0.1666667 0.3333333
-0.5000000
-0.1666667 -0.3333333 -0.5000000 | -0.1666667 -0.3333333
-0.5000000
================================================================================
==== FFT mesh for oscillator strengths ====
FFT mesh divisions ........................ 25 25 45
Augmented FFT divisions ................... 25 25 45
FFT algorithm ............................. 112
FFT cache size ............................ 16
FFT parallelization level ................. 0
Number of processors in my FFT group ...... 1
Index of me in my FFT group ............... 0
No of xy planes in R space treated by me .. 0
No of xy planes in G space treated by me .. 0
MPI communicator for FFT .................. 0
Value of ngfft(15:18) ..................... 0 0 0 0
top of valence [eV] 9.06
bottom of conduction [eV] 9.35
Fermi energy [eV] 9.21
-P-0000
-P-0000 sigma : loop over bands done in parallel
-P-0000 treating 1 bands from 1 up to 1 by node 0
-P-0000 Memory required for wfg= 0.3 [Mb]
m_wfs.F90:172:COMMENT
Wavefunctions in real space are NOT stored in memory!
rdkss : reading Fortran Kohn-Sham structure file og_DS2_KSS
Kohn Sham Structure double precision file
===============================================================================
ECHO of the ABINIT file header
First record :
.codvsn,headform,fform = 5.8.3 57 502
Second record :
bantot,intxc,ixc,natom = 924 0 7 9
ngfft(1:3),nkpt = 45 45 60 21
nspden,nspinor = 1 1
nsppol,nsym,npsp,ntypat = 1 4 2 2
occopt,pertcase,usepaw = 1 0 0
ecut,ecutdg,ecutsm = 3.0000000000E+01 3.0000000000E+01
0.0000000000E+00
ecut_eff = 3.0000000000E+01
qptn(1:3) = 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00
rprimd(1:3,1) = 7.2368304354E+00 -4.1781860000E+00
0.0000000000E+00
rprimd(1:3,2) = 0.0000000000E+00 8.3563720000E+00
0.0000000000E+00
rprimd(1:3,3) = 0.0000000000E+00 0.0000000000E+00
1.2001655445E+01
stmbias,tphysel,tsmear = 0.0000000000E+00 0.0000000000E+00
4.0000000000E-02
Third record :
istwfk= 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1
nband = 44 44 44 44 44 44 44 44 44 44 44 44
44 44 44 44 44 44 44 44 44
npwarr= 3001 3001 3001 3001 3001 3001 3001 3001 3001 3001
3001 3001 3001 3001 3001 3001 3001 3001 3001 3001
3001
so_psp= 1 1
symafm=
1 1 1 1
symrel=
1 0 0 0 1 0 0 0 1 1 0 0 -1 -1 0 0
0 -1
-1 0 0 0 -1 0 0 0 1 -1 0 0 1 1 0 0
0 -1
type = 1 1 1 2 2 2 2 2 2
kptns = (max 50 k-points will be written)
0.000000E+00 0.000000E+00 0.000000E+00
2.500000E-01 0.000000E+00 0.000000E+00
5.000000E-01 0.000000E+00 0.000000E+00
0.000000E+00 2.500000E-01 0.000000E+00
2.500000E-01 2.500000E-01 0.000000E+00
5.000000E-01 2.500000E-01 0.000000E+00
0.000000E+00 5.000000E-01 0.000000E+00
0.000000E+00 0.000000E+00 2.500000E-01
2.500000E-01 0.000000E+00 2.500000E-01
5.000000E-01 0.000000E+00 2.500000E-01
0.000000E+00 2.500000E-01 2.500000E-01
2.500000E-01 2.500000E-01 2.500000E-01
5.000000E-01 2.500000E-01 2.500000E-01
0.000000E+00 5.000000E-01 2.500000E-01
0.000000E+00 0.000000E+00 5.000000E-01
2.500000E-01 0.000000E+00 5.000000E-01
5.000000E-01 0.000000E+00 5.000000E-01
0.000000E+00 2.500000E-01 5.000000E-01
2.500000E-01 2.500000E-01 5.000000E-01
5.000000E-01 2.500000E-01 5.000000E-01
0.000000E+00 5.000000E-01 5.000000E-01
wtk =
0.02 0.06 0.03 0.03 0.06 0.03 0.02 0.03 0.12 0.06
0.06 0.12 0.06 0.03 0.02 0.06 0.03 0.03 0.06 0.03
0.02
occ =
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
tnons =
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
znucl= 24.00 14.00
Pseudopotential info :
title=Cr s/p hamann-type ,d TM type, s orbital is taken as reference
znuclpsp= 24.00, zionpsp= 14.00, pspso= 0, pspdat= 90610, pspcod= 6,
pspxc= 7
lmnmax = 3
title=Si s/p TM type, p orbital is taken as reference lloc=1
znuclpsp= 14.00, zionpsp= 4.00, pspso= 0, pspdat= 90610, pspcod= 6,
pspxc= 7
lmnmax = 3
Last record :
residm,etot,fermie= 2.380293E-12 -2.760711251845E+02 0.000000E+00
xred =
-5.000000E-01 -5.000000E-01 -1.666667E-01
0.000000E+00 -5.000000E-01 1.666667E-01
-5.000000E-01 0.000000E+00 -5.000000E-01
3.333333E-01 1.666667E-01 1.666667E-01
-3.333333E-01 -1.666667E-01 1.666667E-01
-1.666667E-01 1.666667E-01 -1.666667E-01
1.666667E-01 -1.666667E-01 -1.666667E-01
1.666667E-01 3.333333E-01 -5.000000E-01
-1.666667E-01 -3.333333E-01 -5.000000E-01
End the ECHO of the ABINIT file header
===============================================================================
Results from ABINIT code
Ab-initio plane waves calculation
number of electrons 66.00
number of symmetries without inversion 4
number of bands 44
number of plane waves 3001
number of shells 762
maximum angular momentum for PSPs+1 3
Rotations Translations
1 0 0 0 1 0 0 0 1 0.0000000 0.0000000 0.0000000
1 0 0 -1 -1 0 0 0 -1 0.0000000 0.0000000 0.0000000
-1 0 0 0 -1 0 0 0 1 0.0000000 0.0000000 0.0000000
-1 0 0 1 1 0 0 0 -1 0.0000000 0.0000000 0.0000000
shell limit G-vectors [reduced coordinates]
k eigenvalues [eV]
test on the normalization of the wavefunctions
min sum_G |a(n,k,G)| = 0.987030
max sum_G |a(n,k,G)| = 0.999876
test on the orthogonalization of the wavefunctions
min sum_G a(n,k,G)* a(n",k,G) = *********
max sum_G a(n,k,G)* a(n",k,G) = 0.000000
rdkss : COMMENT -
Note that the test on the orthogonalization is not complete
since bands are spread among different processors
CHECK -1 45
WARNING Dtset%mgfftf /= mgfftf
-P-0000 Memory required for wfg= 14.2 [Mb]
m_wfs.F90:172:COMMENT
Wavefunctions in real space are NOT stored in memory!
-P-0000
-P-0000 band parallelism : communicating wavefunctions
-P-0000 from band = 1 up to band = 44
-P-0000 leave_test : synchronization done...
calc_density : using fine FFT grid 30 30 45
planewave contribution to nelect: 65.8221
Number of electrons calculated from density = 65.8221; Expected = 66.0000
average of density, n = 0.090691
r_s = 1.3808
omega_plasma = 29.0495 [eV]
Total charge density [el/Bohr^3]
, Maximum= 1.6767E+00 at reduced coord. 0.5000 0.5000 0.7778
, Minimum= 6.2026E-03 at reduced coord. 0.1667 0.3333 0.4889
ewald : nr and ng are 3 and 23
calc_vHxc_braket : calculating v_xc[n_val] (excluding non-linear core
corrections)
For spin 1 Min density rhor = 0.620257E-02
E_xc[n_val] = -35.9197 [Ha]. <V_xc[n_val]> = -0.4475 [Ha].
calc_vHxc_braket : using fine FFT grid 30 30 45
-P-0000 leave_test : synchronization done...
*************** KS Energies *******************
rdqps: reading QP wavefunctions of the previous step
looking for file ig_DS4_QPS
file not found, 1st iteration initialized with KS eigenelements
****************************************************************************
***** QP amplitudes expressed as linear combination of KS eigenstates. *****
***** Only KS components whose modulus is larger than 0.001 are shown *****
****************************************************************************
>>>>> Begin block for spin 1 <<<<<
k-point: 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00; wtk= 0.016
|QP: b=1; s=1> =
1.000 0.000 |1>
|QP: b=2; s=1> =
1.000 0.000 |2>
|QP: b=3; s=1> =
1.000 0.000 |3>
|QP: b=4; s=1> =
1.000 0.000 |4>
|QP: b=5; s=1> =
1.000 0.000 |5>
|QP: b=6; s=1> =
1.000 0.000 |6>
|QP: b=7; s=1> =
1.000 0.000 |7>
|QP: b=8; s=1> =
1.000 0.000 |8>
|QP: b=9; s=1> =
1.000 0.000 |9>
|QP: b=10; s=1> =
1.000 0.000 |10>
|QP: b=11; s=1> =
1.000 0.000 |11>
|QP: b=12; s=1> =
1.000 0.000 |12>
|QP: b=13; s=1> =
1.000 0.000 |13>
|QP: b=14; s=1> =
1.000 0.000 |14>
|QP: b=15; s=1> =
1.000 0.000 |15>
|QP: b=16; s=1> =
1.000 0.000 |16>
|QP: b=17; s=1> =
1.000 0.000 |17>
|QP: b=18; s=1> =
1.000 0.000 |18>
|QP: b=19; s=1> =
1.000 0.000 |19>
|QP: b=20; s=1> =
1.000 0.000 |20>
|QP: b=21; s=1> =
1.000 0.000 |21>
|QP: b=22; s=1> =
1.000 0.000 |22>
|QP: b=23; s=1> =
1.000 0.000 |23>
|QP: b=24; s=1> =
1.000 0.000 |24>
|QP: b=25; s=1> =
1.000 0.000 |25>
|QP: b=26; s=1> =
1.000 0.000 |26>
|QP: b=27; s=1> =
1.000 0.000 |27>
|QP: b=28; s=1> =
1.000 0.000 |28>
|QP: b=29; s=1> =
1.000 0.000 |29>
|QP: b=30; s=1> =
1.000 0.000 |30>
|QP: b=31; s=1> =
1.000 0.000 |31>
|QP: b=32; s=1> =
1.000 0.000 |32>
|QP: b=33; s=1> =
1.000 0.000 |33>
|QP: b=34; s=1> =
1.000 0.000 |34>
|QP: b=35; s=1> =
1.000 0.000 |35>
|QP: b=36; s=1> =
1.000 0.000 |36>
|QP: b=37; s=1> =
1.000 0.000 |37>
|QP: b=38; s=1> =
1.000 0.000 |38>
|QP: b=39; s=1> =
1.000 0.000 |39>
|QP: b=40; s=1> =
1.000 0.000 |40>
|QP: b=41; s=1> =
1.000 0.000 |41>
|QP: b=42; s=1> =
1.000 0.000 |42>
|QP: b=43; s=1> =
1.000 0.000 |43>
|QP: b=44; s=1> =
1.000 0.000 |44>
k-point: 2) 2.50000000E-01 0.00000000E+00 0.00000000E+00; wtk= 0.062
|QP: b=1; s=1> =
1.000 0.000 |1>
|QP: b=2; s=1> =
1.000 0.000 |2>
|QP: b=3; s=1> =
1.000 0.000 |3>
|QP: b=4; s=1> =
1.000 0.000 |4>
|QP: b=5; s=1> =
1.000 0.000 |5>
|QP: b=6; s=1> =
1.000 0.000 |6>
|QP: b=7; s=1> =
1.000 0.000 |7>
|QP: b=8; s=1> =
1.000 0.000 |8>
|QP: b=9; s=1> =
1.000 0.000 |9>
|QP: b=10; s=1> =
1.000 0.000 |10>
|QP: b=11; s=1> =
1.000 0.000 |11>
|QP: b=12; s=1> =
1.000 0.000 |12>
|QP: b=13; s=1> =
1.000 0.000 |13>
|QP: b=14; s=1> =
1.000 0.000 |14>
|QP: b=15; s=1> =
1.000 0.000 |15>
|QP: b=16; s=1> =
1.000 0.000 |16>
|QP: b=17; s=1> =
1.000 0.000 |17>
|QP: b=18; s=1> =
1.000 0.000 |18>
|QP: b=19; s=1> =
1.000 0.000 |19>
|QP: b=20; s=1> =
1.000 0.000 |20>
|QP: b=21; s=1> =
1.000 0.000 |21>
|QP: b=22; s=1> =
1.000 0.000 |22>
|QP: b=23; s=1> =
1.000 0.000 |23>
|QP: b=24; s=1> =
1.000 0.000 |24>
|QP: b=25; s=1> =
1.000 0.000 |25>
|QP: b=26; s=1> =
1.000 0.000 |26>
|QP: b=27; s=1> =
1.000 0.000 |27>
|QP: b=28; s=1> =
1.000 0.000 |28>
|QP: b=29; s=1> =
1.000 0.000 |29>
|QP: b=30; s=1> =
1.000 0.000 |30>
|QP: b=31; s=1> =
1.000 0.000 |31>
|QP: b=32; s=1> =
1.000 0.000 |32>
|QP: b=33; s=1> =
1.000 0.000 |33>
|QP: b=34; s=1> =
1.000 0.000 |34>
|QP: b=35; s=1> =
1.000 0.000 |35>
|QP: b=36; s=1> =
1.000 0.000 |36>
|QP: b=37; s=1> =
1.000 0.000 |37>
|QP: b=38; s=1> =
1.000 0.000 |38>
|QP: b=39; s=1> =
1.000 0.000 |39>
|QP: b=40; s=1> =
1.000 0.000 |40>
|QP: b=41; s=1> =
1.000 0.000 |41>
|QP: b=42; s=1> =
1.000 0.000 |42>
|QP: b=43; s=1> =
1.000 0.000 |43>
|QP: b=44; s=1> =
1.000 0.000 |44>
k-point: 3) 5.00000000E-01 0.00000000E+00 0.00000000E+00; wtk= 0.031
|QP: b=1; s=1> =
1.000 0.000 |1>
|QP: b=2; s=1> =
1.000 0.000 |2>
|QP: b=3; s=1> =
1.000 0.000 |3>
|QP: b=4; s=1> =
1.000 0.000 |4>
|QP: b=5; s=1> =
1.000 0.000 |5>
|QP: b=6; s=1> =
1.000 0.000 |6>
|QP: b=7; s=1> =
1.000 0.000 |7>
|QP: b=8; s=1> =
1.000 0.000 |8>
|QP: b=9; s=1> =
1.000 0.000 |9>
|QP: b=10; s=1> =
1.000 0.000 |10>
|QP: b=11; s=1> =
1.000 0.000 |11>
|QP: b=12; s=1> =
1.000 0.000 |12>
|QP: b=13; s=1> =
1.000 0.000 |13>
|QP: b=14; s=1> =
1.000 0.000 |14>
|QP: b=15; s=1> =
1.000 0.000 |15>
|QP: b=16; s=1> =
1.000 0.000 |16>
|QP: b=17; s=1> =
1.000 0.000 |17>
|QP: b=18; s=1> =
1.000 0.000 |18>
|QP: b=19; s=1> =
1.000 0.000 |19>
|QP: b=20; s=1> =
1.000 0.000 |20>
|QP: b=21; s=1> =
1.000 0.000 |21>
|QP: b=22; s=1> =
1.000 0.000 |22>
|QP: b=23; s=1> =
1.000 0.000 |23>
|QP: b=24; s=1> =
1.000 0.000 |24>
|QP: b=25; s=1> =
1.000 0.000 |25>
|QP: b=26; s=1> =
1.000 0.000 |26>
|QP: b=27; s=1> =
1.000 0.000 |27>
|QP: b=28; s=1> =
1.000 0.000 |28>
|QP: b=29; s=1> =
1.000 0.000 |29>
|QP: b=30; s=1> =
1.000 0.000 |30>
|QP: b=31; s=1> =
1.000 0.000 |31>
|QP: b=32; s=1> =
1.000 0.000 |32>
|QP: b=33; s=1> =
1.000 0.000 |33>
|QP: b=34; s=1> =
1.000 0.000 |34>
|QP: b=35; s=1> =
1.000 0.000 |35>
|QP: b=36; s=1> =
1.000 0.000 |36>
|QP: b=37; s=1> =
1.000 0.000 |37>
|QP: b=38; s=1> =
1.000 0.000 |38>
|QP: b=39; s=1> =
1.000 0.000 |39>
|QP: b=40; s=1> =
1.000 0.000 |40>
|QP: b=41; s=1> =
1.000 0.000 |41>
|QP: b=42; s=1> =
1.000 0.000 |42>
|QP: b=43; s=1> =
1.000 0.000 |43>
|QP: b=44; s=1> =
1.000 0.000 |44>
k-point: 4) 0.00000000E+00 2.50000000E-01 0.00000000E+00; wtk= 0.031
|QP: b=1; s=1> =
1.000 0.000 |1>
|QP: b=2; s=1> =
1.000 0.000 |2>
|QP: b=3; s=1> =
1.000 0.000 |3>
|QP: b=4; s=1> =
1.000 0.000 |4>
|QP: b=5; s=1> =
1.000 0.000 |5>
|QP: b=6; s=1> =
1.000 0.000 |6>
|QP: b=7; s=1> =
1.000 0.000 |7>
|QP: b=8; s=1> =
1.000 0.000 |8>
|QP: b=9; s=1> =
1.000 0.000 |9>
|QP: b=10; s=1> =
1.000 0.000 |10>
|QP: b=11; s=1> =
1.000 0.000 |11>
|QP: b=12; s=1> =
1.000 0.000 |12>
|QP: b=13; s=1> =
1.000 0.000 |13>
|QP: b=14; s=1> =
1.000 0.000 |14>
|QP: b=15; s=1> =
1.000 0.000 |15>
|QP: b=16; s=1> =
1.000 0.000 |16>
|QP: b=17; s=1> =
1.000 0.000 |17>
|QP: b=18; s=1> =
1.000 0.000 |18>
|QP: b=19; s=1> =
1.000 0.000 |19>
|QP: b=20; s=1> =
1.000 0.000 |20>
|QP: b=21; s=1> =
1.000 0.000 |21>
|QP: b=22; s=1> =
1.000 0.000 |22>
|QP: b=23; s=1> =
1.000 0.000 |23>
|QP: b=24; s=1> =
1.000 0.000 |24>
|QP: b=25; s=1> =
1.000 0.000 |25>
|QP: b=26; s=1> =
1.000 0.000 |26>
|QP: b=27; s=1> =
1.000 0.000 |27>
|QP: b=28; s=1> =
1.000 0.000 |28>
|QP: b=29; s=1> =
1.000 0.000 |29>
|QP: b=30; s=1> =
1.000 0.000 |30>
|QP: b=31; s=1> =
1.000 0.000 |31>
|QP: b=32; s=1> =
1.000 0.000 |32>
|QP: b=33; s=1> =
1.000 0.000 |33>
|QP: b=34; s=1> =
1.000 0.000 |34>
|QP: b=35; s=1> =
1.000 0.000 |35>
|QP: b=36; s=1> =
1.000 0.000 |36>
|QP: b=37; s=1> =
1.000 0.000 |37>
|QP: b=38; s=1> =
1.000 0.000 |38>
|QP: b=39; s=1> =
1.000 0.000 |39>
|QP: b=40; s=1> =
1.000 0.000 |40>
|QP: b=41; s=1> =
1.000 0.000 |41>
|QP: b=42; s=1> =
1.000 0.000 |42>
|QP: b=43; s=1> =
1.000 0.000 |43>
|QP: b=44; s=1> =
1.000 0.000 |44>
k-point: 5) 2.50000000E-01 2.50000000E-01 0.00000000E+00; wtk= 0.062
|QP: b=1; s=1> =
1.000 0.000 |1>
|QP: b=2; s=1> =
1.000 0.000 |2>
|QP: b=3; s=1> =
1.000 0.000 |3>
|QP: b=4; s=1> =
1.000 0.000 |4>
|QP: b=5; s=1> =
1.000 0.000 |5>
|QP: b=6; s=1> =
1.000 0.000 |6>
|QP: b=7; s=1> =
1.000 0.000 |7>
|QP: b=8; s=1> =
1.000 0.000 |8>
|QP: b=9; s=1> =
1.000 0.000 |9>
|QP: b=10; s=1> =
1.000 0.000 |10>
|QP: b=11; s=1> =
1.000 0.000 |11>
|QP: b=12; s=1> =
1.000 0.000 |12>
|QP: b=13; s=1> =
1.000 0.000 |13>
|QP: b=14; s=1> =
1.000 0.000 |14>
|QP: b=15; s=1> =
1.000 0.000 |15>
|QP: b=16; s=1> =
1.000 0.000 |16>
|QP: b=17; s=1> =
1.000 0.000 |17>
|QP: b=18; s=1> =
1.000 0.000 |18>
|QP: b=19; s=1> =
1.000 0.000 |19>
|QP: b=20; s=1> =
1.000 0.000 |20>
|QP: b=21; s=1> =
1.000 0.000 |21>
|QP: b=22; s=1> =
1.000 0.000 |22>
|QP: b=23; s=1> =
1.000 0.000 |23>
|QP: b=24; s=1> =
1.000 0.000 |24>
|QP: b=25; s=1> =
1.000 0.000 |25>
|QP: b=26; s=1> =
1.000 0.000 |26>
|QP: b=27; s=1> =
1.000 0.000 |27>
|QP: b=28; s=1> =
1.000 0.000 |28>
|QP: b=29; s=1> =
1.000 0.000 |29>
|QP: b=30; s=1> =
1.000 0.000 |30>
|QP: b=31; s=1> =
1.000 0.000 |31>
|QP: b=32; s=1> =
1.000 0.000 |32>
|QP: b=33; s=1> =
1.000 0.000 |33>
|QP: b=34; s=1> =
1.000 0.000 |34>
|QP: b=35; s=1> =
1.000 0.000 |35>
|QP: b=36; s=1> =
1.000 0.000 |36>
|QP: b=37; s=1> =
1.000 0.000 |37>
|QP: b=38; s=1> =
1.000 0.000 |38>
|QP: b=39; s=1> =
1.000 0.000 |39>
|QP: b=40; s=1> =
1.000 0.000 |40>
|QP: b=41; s=1> =
1.000 0.000 |41>
|QP: b=42; s=1> =
1.000 0.000 |42>
|QP: b=43; s=1> =
1.000 0.000 |43>
|QP: b=44; s=1> =
1.000 0.000 |44>
k-point: 6) 5.00000000E-01 2.50000000E-01 0.00000000E+00; wtk= 0.031
|QP: b=1; s=1> =
1.000 0.000 |1>
|QP: b=2; s=1> =
1.000 0.000 |2>
|QP: b=3; s=1> =
1.000 0.000 |3>
|QP: b=4; s=1> =
1.000 0.000 |4>
|QP: b=5; s=1> =
1.000 0.000 |5>
|QP: b=6; s=1> =
1.000 0.000 |6>
|QP: b=7; s=1> =
1.000 0.000 |7>
|QP: b=8; s=1> =
1.000 0.000 |8>
|QP: b=9; s=1> =
1.000 0.000 |9>
|QP: b=10; s=1> =
1.000 0.000 |10>
|QP: b=11; s=1> =
1.000 0.000 |11>
|QP: b=12; s=1> =
1.000 0.000 |12>
|QP: b=13; s=1> =
1.000 0.000 |13>
|QP: b=14; s=1> =
1.000 0.000 |14>
|QP: b=15; s=1> =
1.000 0.000 |15>
|QP: b=16; s=1> =
1.000 0.000 |16>
|QP: b=17; s=1> =
1.000 0.000 |17>
|QP: b=18; s=1> =
1.000 0.000 |18>
|QP: b=19; s=1> =
1.000 0.000 |19>
|QP: b=20; s=1> =
1.000 0.000 |20>
|QP: b=21; s=1> =
1.000 0.000 |21>
|QP: b=22; s=1> =
1.000 0.000 |22>
|QP: b=23; s=1> =
1.000 0.000 |23>
|QP: b=24; s=1> =
1.000 0.000 |24>
|QP: b=25; s=1> =
1.000 0.000 |25>
|QP: b=26; s=1> =
1.000 0.000 |26>
|QP: b=27; s=1> =
1.000 0.000 |27>
|QP: b=28; s=1> =
1.000 0.000 |28>
|QP: b=29; s=1> =
1.000 0.000 |29>
|QP: b=30; s=1> =
1.000 0.000 |30>
|QP: b=31; s=1> =
1.000 0.000 |31>
|QP: b=32; s=1> =
1.000 0.000 |32>
|QP: b=33; s=1> =
1.000 0.000 |33>
|QP: b=34; s=1> =
1.000 0.000 |34>
|QP: b=35; s=1> =
1.000 0.000 |35>
|QP: b=36; s=1> =
1.000 0.000 |36>
|QP: b=37; s=1> =
1.000 0.000 |37>
|QP: b=38; s=1> =
1.000 0.000 |38>
|QP: b=39; s=1> =
1.000 0.000 |39>
|QP: b=40; s=1> =
1.000 0.000 |40>
|QP: b=41; s=1> =
1.000 0.000 |41>
|QP: b=42; s=1> =
1.000 0.000 |42>
|QP: b=43; s=1> =
1.000 0.000 |43>
|QP: b=44; s=1> =
1.000 0.000 |44>
k-point: 7) 0.00000000E+00 5.00000000E-01 0.00000000E+00; wtk= 0.016
|QP: b=1; s=1> =
1.000 0.000 |1>
|QP: b=2; s=1> =
1.000 0.000 |2>
|QP: b=3; s=1> =
1.000 0.000 |3>
|QP: b=4; s=1> =
1.000 0.000 |4>
|QP: b=5; s=1> =
1.000 0.000 |5>
|QP: b=6; s=1> =
1.000 0.000 |6>
|QP: b=7; s=1> =
1.000 0.000 |7>
|QP: b=8; s=1> =
1.000 0.000 |8>
|QP: b=9; s=1> =
1.000 0.000 |9>
|QP: b=10; s=1> =
1.000 0.000 |10>
|QP: b=11; s=1> =
1.000 0.000 |11>
|QP: b=12; s=1> =
1.000 0.000 |12>
|QP: b=13; s=1> =
1.000 0.000 |13>
|QP: b=14; s=1> =
1.000 0.000 |14>
|QP: b=15; s=1> =
1.000 0.000 |15>
|QP: b=16; s=1> =
1.000 0.000 |16>
|QP: b=17; s=1> =
1.000 0.000 |17>
|QP: b=18; s=1> =
1.000 0.000 |18>
|QP: b=19; s=1> =
1.000 0.000 |19>
|QP: b=20; s=1> =
1.000 0.000 |20>
|QP: b=21; s=1> =
1.000 0.000 |21>
|QP: b=22; s=1> =
1.000 0.000 |22>
|QP: b=23; s=1> =
1.000 0.000 |23>
|QP: b=24; s=1> =
1.000 0.000 |24>
|QP: b=25; s=1> =
1.000 0.000 |25>
|QP: b=26; s=1> =
1.000 0.000 |26>
|QP: b=27; s=1> =
1.000 0.000 |27>
|QP: b=28; s=1> =
1.000 0.000 |28>
|QP: b=29; s=1> =
1.000 0.000 |29>
|QP: b=30; s=1> =
1.000 0.000 |30>
|QP: b=31; s=1> =
1.000 0.000 |31>
|QP: b=32; s=1> =
1.000 0.000 |32>
|QP: b=33; s=1> =
1.000 0.000 |33>
|QP: b=34; s=1> =
1.000 0.000 |34>
|QP: b=35; s=1> =
1.000 0.000 |35>
|QP: b=36; s=1> =
1.000 0.000 |36>
|QP: b=37; s=1> =
1.000 0.000 |37>
|QP: b=38; s=1> =
1.000 0.000 |38>
|QP: b=39; s=1> =
1.000 0.000 |39>
|QP: b=40; s=1> =
1.000 0.000 |40>
|QP: b=41; s=1> =
1.000 0.000 |41>
|QP: b=42; s=1> =
1.000 0.000 |42>
|QP: b=43; s=1> =
1.000 0.000 |43>
|QP: b=44; s=1> =
1.000 0.000 |44>
k-point: 8) 0.00000000E+00 0.00000000E+00 2.50000000E-01; wtk= 0.031
|QP: b=1; s=1> =
1.000 0.000 |1>
|QP: b=2; s=1> =
1.000 0.000 |2>
|QP: b=3; s=1> =
1.000 0.000 |3>
|QP: b=4; s=1> =
1.000 0.000 |4>
|QP: b=5; s=1> =
1.000 0.000 |5>
|QP: b=6; s=1> =
1.000 0.000 |6>
|QP: b=7; s=1> =
1.000 0.000 |7>
|QP: b=8; s=1> =
1.000 0.000 |8>
|QP: b=9; s=1> =
1.000 0.000 |9>
|QP: b=10; s=1> =
1.000 0.000 |10>
|QP: b=11; s=1> =
1.000 0.000 |11>
|QP: b=12; s=1> =
1.000 0.000 |12>
|QP: b=13; s=1> =
1.000 0.000 |13>
|QP: b=14; s=1> =
1.000 0.000 |14>
|QP: b=15; s=1> =
1.000 0.000 |15>
|QP: b=16; s=1> =
1.000 0.000 |16>
|QP: b=17; s=1> =
1.000 0.000 |17>
|QP: b=18; s=1> =
1.000 0.000 |18>
|QP: b=19; s=1> =
1.000 0.000 |19>
|QP: b=20; s=1> =
1.000 0.000 |20>
|QP: b=21; s=1> =
1.000 0.000 |21>
|QP: b=22; s=1> =
1.000 0.000 |22>
|QP: b=23; s=1> =
1.000 0.000 |23>
|QP: b=24; s=1> =
1.000 0.000 |24>
|QP: b=25; s=1> =
1.000 0.000 |25>
|QP: b=26; s=1> =
1.000 0.000 |26>
|QP: b=27; s=1> =
1.000 0.000 |27>
|QP: b=28; s=1> =
1.000 0.000 |28>
|QP: b=29; s=1> =
1.000 0.000 |29>
|QP: b=30; s=1> =
1.000 0.000 |30>
|QP: b=31; s=1> =
1.000 0.000 |31>
|QP: b=32; s=1> =
1.000 0.000 |32>
|QP: b=33; s=1> =
1.000 0.000 |33>
|QP: b=34; s=1> =
1.000 0.000 |34>
|QP: b=35; s=1> =
1.000 0.000 |35>
|QP: b=36; s=1> =
1.000 0.000 |36>
|QP: b=37; s=1> =
1.000 0.000 |37>
|QP: b=38; s=1> =
1.000 0.000 |38>
|QP: b=39; s=1> =
1.000 0.000 |39>
|QP: b=40; s=1> =
1.000 0.000 |40>
|QP: b=41; s=1> =
1.000 0.000 |41>
|QP: b=42; s=1> =
1.000 0.000 |42>
|QP: b=43; s=1> =
1.000 0.000 |43>
|QP: b=44; s=1> =
1.000 0.000 |44>
k-point: 9) 2.50000000E-01 0.00000000E+00 2.50000000E-01; wtk= 0.125
|QP: b=1; s=1> =
1.000 0.000 |1>
|QP: b=2; s=1> =
1.000 0.000 |2>
|QP: b=3; s=1> =
1.000 0.000 |3>
|QP: b=4; s=1> =
1.000 0.000 |4>
|QP: b=5; s=1> =
1.000 0.000 |5>
|QP: b=6; s=1> =
1.000 0.000 |6>
|QP: b=7; s=1> =
1.000 0.000 |7>
|QP: b=8; s=1> =
1.000 0.000 |8>
|QP: b=9; s=1> =
1.000 0.000 |9>
|QP: b=10; s=1> =
1.000 0.000 |10>
|QP: b=11; s=1> =
1.000 0.000 |11>
|QP: b=12; s=1> =
1.000 0.000 |12>
|QP: b=13; s=1> =
1.000 0.000 |13>
|QP: b=14; s=1> =
1.000 0.000 |14>
|QP: b=15; s=1> =
1.000 0.000 |15>
|QP: b=16; s=1> =
1.000 0.000 |16>
|QP: b=17; s=1> =
1.000 0.000 |17>
|QP: b=18; s=1> =
1.000 0.000 |18>
|QP: b=19; s=1> =
1.000 0.000 |19>
|QP: b=20; s=1> =
1.000 0.000 |20>
|QP: b=21; s=1> =
1.000 0.000 |21>
|QP: b=22; s=1> =
1.000 0.000 |22>
|QP: b=23; s=1> =
1.000 0.000 |23>
|QP: b=24; s=1> =
1.000 0.000 |24>
|QP: b=25; s=1> =
1.000 0.000 |25>
|QP: b=26; s=1> =
1.000 0.000 |26>
|QP: b=27; s=1> =
1.000 0.000 |27>
|QP: b=28; s=1> =
1.000 0.000 |28>
|QP: b=29; s=1> =
1.000 0.000 |29>
|QP: b=30; s=1> =
1.000 0.000 |30>
|QP: b=31; s=1> =
1.000 0.000 |31>
|QP: b=32; s=1> =
1.000 0.000 |32>
|QP: b=33; s=1> =
1.000 0.000 |33>
|QP: b=34; s=1> =
1.000 0.000 |34>
|QP: b=35; s=1> =
1.000 0.000 |35>
|QP: b=36; s=1> =
1.000 0.000 |36>
|QP: b=37; s=1> =
1.000 0.000 |37>
|QP: b=38; s=1> =
1.000 0.000 |38>
|QP: b=39; s=1> =
1.000 0.000 |39>
|QP: b=40; s=1> =
1.000 0.000 |40>
|QP: b=41; s=1> =
1.000 0.000 |41>
|QP: b=42; s=1> =
1.000 0.000 |42>
|QP: b=43; s=1> =
1.000 0.000 |43>
|QP: b=44; s=1> =
1.000 0.000 |44>
k-point: 10) 5.00000000E-01 0.00000000E+00 2.50000000E-01; wtk= 0.062
|QP: b=1; s=1> =
1.000 0.000 |1>
|QP: b=2; s=1> =
1.000 0.000 |2>
|QP: b=3; s=1> =
1.000 0.000 |3>
|QP: b=4; s=1> =
1.000 0.000 |4>
|QP: b=5; s=1> =
1.000 0.000 |5>
|QP: b=6; s=1> =
1.000 0.000 |6>
|QP: b=7; s=1> =
1.000 0.000 |7>
|QP: b=8; s=1> =
1.000 0.000 |8>
|QP: b=9; s=1> =
1.000 0.000 |9>
|QP: b=10; s=1> =
1.000 0.000 |10>
|QP: b=11; s=1> =
1.000 0.000 |11>
|QP: b=12; s=1> =
1.000 0.000 |12>
|QP: b=13; s=1> =
1.000 0.000 |13>
|QP: b=14; s=1> =
1.000 0.000 |14>
|QP: b=15; s=1> =
1.000 0.000 |15>
|QP: b=16; s=1> =
1.000 0.000 |16>
|QP: b=17; s=1> =
1.000 0.000 |17>
|QP: b=18; s=1> =
1.000 0.000 |18>
|QP: b=19; s=1> =
1.000 0.000 |19>
|QP: b=20; s=1> =
1.000 0.000 |20>
|QP: b=21; s=1> =
1.000 0.000 |21>
|QP: b=22; s=1> =
1.000 0.000 |22>
|QP: b=23; s=1> =
1.000 0.000 |23>
|QP: b=24; s=1> =
1.000 0.000 |24>
|QP: b=25; s=1> =
1.000 0.000 |25>
|QP: b=26; s=1> =
1.000 0.000 |26>
|QP: b=27; s=1> =
1.000 0.000 |27>
|QP: b=28; s=1> =
1.000 0.000 |28>
|QP: b=29; s=1> =
1.000 0.000 |29>
|QP: b=30; s=1> =
1.000 0.000 |30>
|QP: b=31; s=1> =
1.000 0.000 |31>
|QP: b=32; s=1> =
1.000 0.000 |32>
|QP: b=33; s=1> =
1.000 0.000 |33>
|QP: b=34; s=1> =
1.000 0.000 |34>
|QP: b=35; s=1> =
1.000 0.000 |35>
|QP: b=36; s=1> =
1.000 0.000 |36>
|QP: b=37; s=1> =
1.000 0.000 |37>
|QP: b=38; s=1> =
1.000 0.000 |38>
|QP: b=39; s=1> =
1.000 0.000 |39>
|QP: b=40; s=1> =
1.000 0.000 |40>
|QP: b=41; s=1> =
1.000 0.000 |41>
|QP: b=42; s=1> =
1.000 0.000 |42>
|QP: b=43; s=1> =
1.000 0.000 |43>
|QP: b=44; s=1> =
1.000 0.000 |44>
k-point: 11) 0.00000000E+00 2.50000000E-01 2.50000000E-01; wtk= 0.062
|QP: b=1; s=1> =
1.000 0.000 |1>
|QP: b=2; s=1> =
1.000 0.000 |2>
|QP: b=3; s=1> =
1.000 0.000 |3>
|QP: b=4; s=1> =
1.000 0.000 |4>
|QP: b=5; s=1> =
1.000 0.000 |5>
|QP: b=6; s=1> =
1.000 0.000 |6>
|QP: b=7; s=1> =
1.000 0.000 |7>
|QP: b=8; s=1> =
1.000 0.000 |8>
|QP: b=9; s=1> =
1.000 0.000 |9>
|QP: b=10; s=1> =
1.000 0.000 |10>
|QP: b=11; s=1> =
1.000 0.000 |11>
|QP: b=12; s=1> =
1.000 0.000 |12>
|QP: b=13; s=1> =
1.000 0.000 |13>
|QP: b=14; s=1> =
1.000 0.000 |14>
|QP: b=15; s=1> =
1.000 0.000 |15>
|QP: b=16; s=1> =
1.000 0.000 |16>
|QP: b=17; s=1> =
1.000 0.000 |17>
|QP: b=18; s=1> =
1.000 0.000 |18>
|QP: b=19; s=1> =
1.000 0.000 |19>
|QP: b=20; s=1> =
1.000 0.000 |20>
|QP: b=21; s=1> =
1.000 0.000 |21>
|QP: b=22; s=1> =
1.000 0.000 |22>
|QP: b=23; s=1> =
1.000 0.000 |23>
|QP: b=24; s=1> =
1.000 0.000 |24>
|QP: b=25; s=1> =
1.000 0.000 |25>
|QP: b=26; s=1> =
1.000 0.000 |26>
|QP: b=27; s=1> =
1.000 0.000 |27>
|QP: b=28; s=1> =
1.000 0.000 |28>
|QP: b=29; s=1> =
1.000 0.000 |29>
|QP: b=30; s=1> =
1.000 0.000 |30>
|QP: b=31; s=1> =
1.000 0.000 |31>
|QP: b=32; s=1> =
1.000 0.000 |32>
|QP: b=33; s=1> =
1.000 0.000 |33>
|QP: b=34; s=1> =
1.000 0.000 |34>
|QP: b=35; s=1> =
1.000 0.000 |35>
|QP: b=36; s=1> =
1.000 0.000 |36>
|QP: b=37; s=1> =
1.000 0.000 |37>
|QP: b=38; s=1> =
1.000 0.000 |38>
|QP: b=39; s=1> =
1.000 0.000 |39>
|QP: b=40; s=1> =
1.000 0.000 |40>
|QP: b=41; s=1> =
1.000 0.000 |41>
|QP: b=42; s=1> =
1.000 0.000 |42>
|QP: b=43; s=1> =
1.000 0.000 |43>
|QP: b=44; s=1> =
1.000 0.000 |44>
k-point: 12) 2.50000000E-01 2.50000000E-01 2.50000000E-01; wtk= 0.125
|QP: b=1; s=1> =
1.000 0.000 |1>
|QP: b=2; s=1> =
1.000 0.000 |2>
|QP: b=3; s=1> =
1.000 0.000 |3>
|QP: b=4; s=1> =
1.000 0.000 |4>
|QP: b=5; s=1> =
1.000 0.000 |5>
|QP: b=6; s=1> =
1.000 0.000 |6>
|QP: b=7; s=1> =
1.000 0.000 |7>
|QP: b=8; s=1> =
1.000 0.000 |8>
|QP: b=9; s=1> =
1.000 0.000 |9>
|QP: b=10; s=1> =
1.000 0.000 |10>
|QP: b=11; s=1> =
1.000 0.000 |11>
|QP: b=12; s=1> =
1.000 0.000 |12>
|QP: b=13; s=1> =
1.000 0.000 |13>
|QP: b=14; s=1> =
1.000 0.000 |14>
|QP: b=15; s=1> =
1.000 0.000 |15>
|QP: b=16; s=1> =
1.000 0.000 |16>
|QP: b=17; s=1> =
1.000 0.000 |17>
|QP: b=18; s=1> =
1.000 0.000 |18>
|QP: b=19; s=1> =
1.000 0.000 |19>
|QP: b=20; s=1> =
1.000 0.000 |20>
|QP: b=21; s=1> =
1.000 0.000 |21>
|QP: b=22; s=1> =
1.000 0.000 |22>
|QP: b=23; s=1> =
1.000 0.000 |23>
|QP: b=24; s=1> =
1.000 0.000 |24>
|QP: b=25; s=1> =
1.000 0.000 |25>
|QP: b=26; s=1> =
1.000 0.000 |26>
|QP: b=27; s=1> =
1.000 0.000 |27>
|QP: b=28; s=1> =
1.000 0.000 |28>
|QP: b=29; s=1> =
1.000 0.000 |29>
|QP: b=30; s=1> =
1.000 0.000 |30>
|QP: b=31; s=1> =
1.000 0.000 |31>
|QP: b=32; s=1> =
1.000 0.000 |32>
|QP: b=33; s=1> =
1.000 0.000 |33>
|QP: b=34; s=1> =
1.000 0.000 |34>
|QP: b=35; s=1> =
1.000 0.000 |35>
|QP: b=36; s=1> =
1.000 0.000 |36>
|QP: b=37; s=1> =
1.000 0.000 |37>
|QP: b=38; s=1> =
1.000 0.000 |38>
|QP: b=39; s=1> =
1.000 0.000 |39>
|QP: b=40; s=1> =
1.000 0.000 |40>
|QP: b=41; s=1> =
1.000 0.000 |41>
|QP: b=42; s=1> =
1.000 0.000 |42>
|QP: b=43; s=1> =
1.000 0.000 |43>
|QP: b=44; s=1> =
1.000 0.000 |44>
k-point: 13) 5.00000000E-01 2.50000000E-01 2.50000000E-01; wtk= 0.062
|QP: b=1; s=1> =
1.000 0.000 |1>
|QP: b=2; s=1> =
1.000 0.000 |2>
|QP: b=3; s=1> =
1.000 0.000 |3>
|QP: b=4; s=1> =
1.000 0.000 |4>
|QP: b=5; s=1> =
1.000 0.000 |5>
|QP: b=6; s=1> =
1.000 0.000 |6>
|QP: b=7; s=1> =
1.000 0.000 |7>
|QP: b=8; s=1> =
1.000 0.000 |8>
|QP: b=9; s=1> =
1.000 0.000 |9>
|QP: b=10; s=1> =
1.000 0.000 |10>
|QP: b=11; s=1> =
1.000 0.000 |11>
|QP: b=12; s=1> =
1.000 0.000 |12>
|QP: b=13; s=1> =
1.000 0.000 |13>
|QP: b=14; s=1> =
1.000 0.000 |14>
|QP: b=15; s=1> =
1.000 0.000 |15>
|QP: b=16; s=1> =
1.000 0.000 |16>
|QP: b=17; s=1> =
1.000 0.000 |17>
|QP: b=18; s=1> =
1.000 0.000 |18>
|QP: b=19; s=1> =
1.000 0.000 |19>
|QP: b=20; s=1> =
1.000 0.000 |20>
|QP: b=21; s=1> =
1.000 0.000 |21>
|QP: b=22; s=1> =
1.000 0.000 |22>
|QP: b=23; s=1> =
1.000 0.000 |23>
|QP: b=24; s=1> =
1.000 0.000 |24>
|QP: b=25; s=1> =
1.000 0.000 |25>
|QP: b=26; s=1> =
1.000 0.000 |26>
|QP: b=27; s=1> =
1.000 0.000 |27>
|QP: b=28; s=1> =
1.000 0.000 |28>
|QP: b=29; s=1> =
1.000 0.000 |29>
|QP: b=30; s=1> =
1.000 0.000 |30>
|QP: b=31; s=1> =
1.000 0.000 |31>
|QP: b=32; s=1> =
1.000 0.000 |32>
|QP: b=33; s=1> =
1.000 0.000 |33>
|QP: b=34; s=1> =
1.000 0.000 |34>
|QP: b=35; s=1> =
1.000 0.000 |35>
|QP: b=36; s=1> =
1.000 0.000 |36>
|QP: b=37; s=1> =
1.000 0.000 |37>
|QP: b=38; s=1> =
1.000 0.000 |38>
|QP: b=39; s=1> =
1.000 0.000 |39>
|QP: b=40; s=1> =
1.000 0.000 |40>
|QP: b=41; s=1> =
1.000 0.000 |41>
|QP: b=42; s=1> =
1.000 0.000 |42>
|QP: b=43; s=1> =
1.000 0.000 |43>
|QP: b=44; s=1> =
1.000 0.000 |44>
k-point: 14) 0.00000000E+00 5.00000000E-01 2.50000000E-01; wtk= 0.031
|QP: b=1; s=1> =
1.000 0.000 |1>
|QP: b=2; s=1> =
1.000 0.000 |2>
|QP: b=3; s=1> =
1.000 0.000 |3>
|QP: b=4; s=1> =
1.000 0.000 |4>
|QP: b=5; s=1> =
1.000 0.000 |5>
|QP: b=6; s=1> =
1.000 0.000 |6>
|QP: b=7; s=1> =
1.000 0.000 |7>
|QP: b=8; s=1> =
1.000 0.000 |8>
|QP: b=9; s=1> =
1.000 0.000 |9>
|QP: b=10; s=1> =
1.000 0.000 |10>
|QP: b=11; s=1> =
1.000 0.000 |11>
|QP: b=12; s=1> =
1.000 0.000 |12>
|QP: b=13; s=1> =
1.000 0.000 |13>
|QP: b=14; s=1> =
1.000 0.000 |14>
|QP: b=15; s=1> =
1.000 0.000 |15>
|QP: b=16; s=1> =
1.000 0.000 |16>
|QP: b=17; s=1> =
1.000 0.000 |17>
|QP: b=18; s=1> =
1.000 0.000 |18>
|QP: b=19; s=1> =
1.000 0.000 |19>
|QP: b=20; s=1> =
1.000 0.000 |20>
|QP: b=21; s=1> =
1.000 0.000 |21>
|QP: b=22; s=1> =
1.000 0.000 |22>
|QP: b=23; s=1> =
1.000 0.000 |23>
|QP: b=24; s=1> =
1.000 0.000 |24>
|QP: b=25; s=1> =
1.000 0.000 |25>
|QP: b=26; s=1> =
1.000 0.000 |26>
|QP: b=27; s=1> =
1.000 0.000 |27>
|QP: b=28; s=1> =
1.000 0.000 |28>
|QP: b=29; s=1> =
1.000 0.000 |29>
|QP: b=30; s=1> =
1.000 0.000 |30>
|QP: b=31; s=1> =
1.000 0.000 |31>
|QP: b=32; s=1> =
1.000 0.000 |32>
|QP: b=33; s=1> =
1.000 0.000 |33>
|QP: b=34; s=1> =
1.000 0.000 |34>
|QP: b=35; s=1> =
1.000 0.000 |35>
|QP: b=36; s=1> =
1.000 0.000 |36>
|QP: b=37; s=1> =
1.000 0.000 |37>
|QP: b=38; s=1> =
1.000 0.000 |38>
|QP: b=39; s=1> =
1.000 0.000 |39>
|QP: b=40; s=1> =
1.000 0.000 |40>
|QP: b=41; s=1> =
1.000 0.000 |41>
|QP: b=42; s=1> =
1.000 0.000 |42>
|QP: b=43; s=1> =
1.000 0.000 |43>
|QP: b=44; s=1> =
1.000 0.000 |44>
k-point: 15) 0.00000000E+00 0.00000000E+00 5.00000000E-01; wtk= 0.016
|QP: b=1; s=1> =
1.000 0.000 |1>
|QP: b=2; s=1> =
1.000 0.000 |2>
|QP: b=3; s=1> =
1.000 0.000 |3>
|QP: b=4; s=1> =
1.000 0.000 |4>
|QP: b=5; s=1> =
1.000 0.000 |5>
|QP: b=6; s=1> =
1.000 0.000 |6>
|QP: b=7; s=1> =
1.000 0.000 |7>
|QP: b=8; s=1> =
1.000 0.000 |8>
|QP: b=9; s=1> =
1.000 0.000 |9>
|QP: b=10; s=1> =
1.000 0.000 |10>
|QP: b=11; s=1> =
1.000 0.000 |11>
|QP: b=12; s=1> =
1.000 0.000 |12>
|QP: b=13; s=1> =
1.000 0.000 |13>
|QP: b=14; s=1> =
1.000 0.000 |14>
|QP: b=15; s=1> =
1.000 0.000 |15>
|QP: b=16; s=1> =
1.000 0.000 |16>
|QP: b=17; s=1> =
1.000 0.000 |17>
|QP: b=18; s=1> =
1.000 0.000 |18>
|QP: b=19; s=1> =
1.000 0.000 |19>
|QP: b=20; s=1> =
1.000 0.000 |20>
|QP: b=21; s=1> =
1.000 0.000 |21>
|QP: b=22; s=1> =
1.000 0.000 |22>
|QP: b=23; s=1> =
1.000 0.000 |23>
|QP: b=24; s=1> =
1.000 0.000 |24>
|QP: b=25; s=1> =
1.000 0.000 |25>
|QP: b=26; s=1> =
1.000 0.000 |26>
|QP: b=27; s=1> =
1.000 0.000 |27>
|QP: b=28; s=1> =
1.000 0.000 |28>
|QP: b=29; s=1> =
1.000 0.000 |29>
|QP: b=30; s=1> =
1.000 0.000 |30>
|QP: b=31; s=1> =
1.000 0.000 |31>
|QP: b=32; s=1> =
1.000 0.000 |32>
|QP: b=33; s=1> =
1.000 0.000 |33>
|QP: b=34; s=1> =
1.000 0.000 |34>
|QP: b=35; s=1> =
1.000 0.000 |35>
|QP: b=36; s=1> =
1.000 0.000 |36>
|QP: b=37; s=1> =
1.000 0.000 |37>
|QP: b=38; s=1> =
1.000 0.000 |38>
|QP: b=39; s=1> =
1.000 0.000 |39>
|QP: b=40; s=1> =
1.000 0.000 |40>
|QP: b=41; s=1> =
1.000 0.000 |41>
|QP: b=42; s=1> =
1.000 0.000 |42>
|QP: b=43; s=1> =
1.000 0.000 |43>
|QP: b=44; s=1> =
1.000 0.000 |44>
k-point: 16) 2.50000000E-01 0.00000000E+00 5.00000000E-01; wtk= 0.062
|QP: b=1; s=1> =
1.000 0.000 |1>
|QP: b=2; s=1> =
1.000 0.000 |2>
|QP: b=3; s=1> =
1.000 0.000 |3>
|QP: b=4; s=1> =
1.000 0.000 |4>
|QP: b=5; s=1> =
1.000 0.000 |5>
|QP: b=6; s=1> =
1.000 0.000 |6>
|QP: b=7; s=1> =
1.000 0.000 |7>
|QP: b=8; s=1> =
1.000 0.000 |8>
|QP: b=9; s=1> =
1.000 0.000 |9>
|QP: b=10; s=1> =
1.000 0.000 |10>
|QP: b=11; s=1> =
1.000 0.000 |11>
|QP: b=12; s=1> =
1.000 0.000 |12>
|QP: b=13; s=1> =
1.000 0.000 |13>
|QP: b=14; s=1> =
1.000 0.000 |14>
|QP: b=15; s=1> =
1.000 0.000 |15>
|QP: b=16; s=1> =
1.000 0.000 |16>
|QP: b=17; s=1> =
1.000 0.000 |17>
|QP: b=18; s=1> =
1.000 0.000 |18>
|QP: b=19; s=1> =
1.000 0.000 |19>
|QP: b=20; s=1> =
1.000 0.000 |20>
|QP: b=21; s=1> =
1.000 0.000 |21>
|QP: b=22; s=1> =
1.000 0.000 |22>
|QP: b=23; s=1> =
1.000 0.000 |23>
|QP: b=24; s=1> =
1.000 0.000 |24>
|QP: b=25; s=1> =
1.000 0.000 |25>
|QP: b=26; s=1> =
1.000 0.000 |26>
|QP: b=27; s=1> =
1.000 0.000 |27>
|QP: b=28; s=1> =
1.000 0.000 |28>
|QP: b=29; s=1> =
1.000 0.000 |29>
|QP: b=30; s=1> =
1.000 0.000 |30>
|QP: b=31; s=1> =
1.000 0.000 |31>
|QP: b=32; s=1> =
1.000 0.000 |32>
|QP: b=33; s=1> =
1.000 0.000 |33>
|QP: b=34; s=1> =
1.000 0.000 |34>
|QP: b=35; s=1> =
1.000 0.000 |35>
|QP: b=36; s=1> =
1.000 0.000 |36>
|QP: b=37; s=1> =
1.000 0.000 |37>
|QP: b=38; s=1> =
1.000 0.000 |38>
|QP: b=39; s=1> =
1.000 0.000 |39>
|QP: b=40; s=1> =
1.000 0.000 |40>
|QP: b=41; s=1> =
1.000 0.000 |41>
|QP: b=42; s=1> =
1.000 0.000 |42>
|QP: b=43; s=1> =
1.000 0.000 |43>
|QP: b=44; s=1> =
1.000 0.000 |44>
k-point: 17) 5.00000000E-01 0.00000000E+00 5.00000000E-01; wtk= 0.031
|QP: b=1; s=1> =
1.000 0.000 |1>
|QP: b=2; s=1> =
1.000 0.000 |2>
|QP: b=3; s=1> =
1.000 0.000 |3>
|QP: b=4; s=1> =
1.000 0.000 |4>
|QP: b=5; s=1> =
1.000 0.000 |5>
|QP: b=6; s=1> =
1.000 0.000 |6>
|QP: b=7; s=1> =
1.000 0.000 |7>
|QP: b=8; s=1> =
1.000 0.000 |8>
|QP: b=9; s=1> =
1.000 0.000 |9>
|QP: b=10; s=1> =
1.000 0.000 |10>
|QP: b=11; s=1> =
1.000 0.000 |11>
|QP: b=12; s=1> =
1.000 0.000 |12>
|QP: b=13; s=1> =
1.000 0.000 |13>
|QP: b=14; s=1> =
1.000 0.000 |14>
|QP: b=15; s=1> =
1.000 0.000 |15>
|QP: b=16; s=1> =
1.000 0.000 |16>
|QP: b=17; s=1> =
1.000 0.000 |17>
|QP: b=18; s=1> =
1.000 0.000 |18>
|QP: b=19; s=1> =
1.000 0.000 |19>
|QP: b=20; s=1> =
1.000 0.000 |20>
|QP: b=21; s=1> =
1.000 0.000 |21>
|QP: b=22; s=1> =
1.000 0.000 |22>
|QP: b=23; s=1> =
1.000 0.000 |23>
|QP: b=24; s=1> =
1.000 0.000 |24>
|QP: b=25; s=1> =
1.000 0.000 |25>
|QP: b=26; s=1> =
1.000 0.000 |26>
|QP: b=27; s=1> =
1.000 0.000 |27>
|QP: b=28; s=1> =
1.000 0.000 |28>
|QP: b=29; s=1> =
1.000 0.000 |29>
|QP: b=30; s=1> =
1.000 0.000 |30>
|QP: b=31; s=1> =
1.000 0.000 |31>
|QP: b=32; s=1> =
1.000 0.000 |32>
|QP: b=33; s=1> =
1.000 0.000 |33>
|QP: b=34; s=1> =
1.000 0.000 |34>
|QP: b=35; s=1> =
1.000 0.000 |35>
|QP: b=36; s=1> =
1.000 0.000 |36>
|QP: b=37; s=1> =
1.000 0.000 |37>
|QP: b=38; s=1> =
1.000 0.000 |38>
|QP: b=39; s=1> =
1.000 0.000 |39>
|QP: b=40; s=1> =
1.000 0.000 |40>
|QP: b=41; s=1> =
1.000 0.000 |41>
|QP: b=42; s=1> =
1.000 0.000 |42>
|QP: b=43; s=1> =
1.000 0.000 |43>
|QP: b=44; s=1> =
1.000 0.000 |44>
k-point: 18) 0.00000000E+00 2.50000000E-01 5.00000000E-01; wtk= 0.031
|QP: b=1; s=1> =
1.000 0.000 |1>
|QP: b=2; s=1> =
1.000 0.000 |2>
|QP: b=3; s=1> =
1.000 0.000 |3>
|QP: b=4; s=1> =
1.000 0.000 |4>
|QP: b=5; s=1> =
1.000 0.000 |5>
|QP: b=6; s=1> =
1.000 0.000 |6>
|QP: b=7; s=1> =
1.000 0.000 |7>
|QP: b=8; s=1> =
1.000 0.000 |8>
|QP: b=9; s=1> =
1.000 0.000 |9>
|QP: b=10; s=1> =
1.000 0.000 |10>
|QP: b=11; s=1> =
1.000 0.000 |11>
|QP: b=12; s=1> =
1.000 0.000 |12>
|QP: b=13; s=1> =
1.000 0.000 |13>
|QP: b=14; s=1> =
1.000 0.000 |14>
|QP: b=15; s=1> =
1.000 0.000 |15>
|QP: b=16; s=1> =
1.000 0.000 |16>
|QP: b=17; s=1> =
1.000 0.000 |17>
|QP: b=18; s=1> =
1.000 0.000 |18>
|QP: b=19; s=1> =
1.000 0.000 |19>
|QP: b=20; s=1> =
1.000 0.000 |20>
|QP: b=21; s=1> =
1.000 0.000 |21>
|QP: b=22; s=1> =
1.000 0.000 |22>
|QP: b=23; s=1> =
1.000 0.000 |23>
|QP: b=24; s=1> =
1.000 0.000 |24>
|QP: b=25; s=1> =
1.000 0.000 |25>
|QP: b=26; s=1> =
1.000 0.000 |26>
|QP: b=27; s=1> =
1.000 0.000 |27>
|QP: b=28; s=1> =
1.000 0.000 |28>
|QP: b=29; s=1> =
1.000 0.000 |29>
|QP: b=30; s=1> =
1.000 0.000 |30>
|QP: b=31; s=1> =
1.000 0.000 |31>
|QP: b=32; s=1> =
1.000 0.000 |32>
|QP: b=33; s=1> =
1.000 0.000 |33>
|QP: b=34; s=1> =
1.000 0.000 |34>
|QP: b=35; s=1> =
1.000 0.000 |35>
|QP: b=36; s=1> =
1.000 0.000 |36>
|QP: b=37; s=1> =
1.000 0.000 |37>
|QP: b=38; s=1> =
1.000 0.000 |38>
|QP: b=39; s=1> =
1.000 0.000 |39>
|QP: b=40; s=1> =
1.000 0.000 |40>
|QP: b=41; s=1> =
1.000 0.000 |41>
|QP: b=42; s=1> =
1.000 0.000 |42>
|QP: b=43; s=1> =
1.000 0.000 |43>
|QP: b=44; s=1> =
1.000 0.000 |44>
k-point: 19) 2.50000000E-01 2.50000000E-01 5.00000000E-01; wtk= 0.062
|QP: b=1; s=1> =
1.000 0.000 |1>
|QP: b=2; s=1> =
1.000 0.000 |2>
|QP: b=3; s=1> =
1.000 0.000 |3>
|QP: b=4; s=1> =
1.000 0.000 |4>
|QP: b=5; s=1> =
1.000 0.000 |5>
|QP: b=6; s=1> =
1.000 0.000 |6>
|QP: b=7; s=1> =
1.000 0.000 |7>
|QP: b=8; s=1> =
1.000 0.000 |8>
|QP: b=9; s=1> =
1.000 0.000 |9>
|QP: b=10; s=1> =
1.000 0.000 |10>
|QP: b=11; s=1> =
1.000 0.000 |11>
|QP: b=12; s=1> =
1.000 0.000 |12>
|QP: b=13; s=1> =
1.000 0.000 |13>
|QP: b=14; s=1> =
1.000 0.000 |14>
|QP: b=15; s=1> =
1.000 0.000 |15>
|QP: b=16; s=1> =
1.000 0.000 |16>
|QP: b=17; s=1> =
1.000 0.000 |17>
|QP: b=18; s=1> =
1.000 0.000 |18>
|QP: b=19; s=1> =
1.000 0.000 |19>
|QP: b=20; s=1> =
1.000 0.000 |20>
|QP: b=21; s=1> =
1.000 0.000 |21>
|QP: b=22; s=1> =
1.000 0.000 |22>
|QP: b=23; s=1> =
1.000 0.000 |23>
|QP: b=24; s=1> =
1.000 0.000 |24>
|QP: b=25; s=1> =
1.000 0.000 |25>
|QP: b=26; s=1> =
1.000 0.000 |26>
|QP: b=27; s=1> =
1.000 0.000 |27>
|QP: b=28; s=1> =
1.000 0.000 |28>
|QP: b=29; s=1> =
1.000 0.000 |29>
|QP: b=30; s=1> =
1.000 0.000 |30>
|QP: b=31; s=1> =
1.000 0.000 |31>
|QP: b=32; s=1> =
1.000 0.000 |32>
|QP: b=33; s=1> =
1.000 0.000 |33>
|QP: b=34; s=1> =
1.000 0.000 |34>
|QP: b=35; s=1> =
1.000 0.000 |35>
|QP: b=36; s=1> =
1.000 0.000 |36>
|QP: b=37; s=1> =
1.000 0.000 |37>
|QP: b=38; s=1> =
1.000 0.000 |38>
|QP: b=39; s=1> =
1.000 0.000 |39>
|QP: b=40; s=1> =
1.000 0.000 |40>
|QP: b=41; s=1> =
1.000 0.000 |41>
|QP: b=42; s=1> =
1.000 0.000 |42>
|QP: b=43; s=1> =
1.000 0.000 |43>
|QP: b=44; s=1> =
1.000 0.000 |44>
k-point: 20) 5.00000000E-01 2.50000000E-01 5.00000000E-01; wtk= 0.031
|QP: b=1; s=1> =
1.000 0.000 |1>
|QP: b=2; s=1> =
1.000 0.000 |2>
|QP: b=3; s=1> =
1.000 0.000 |3>
|QP: b=4; s=1> =
1.000 0.000 |4>
|QP: b=5; s=1> =
1.000 0.000 |5>
|QP: b=6; s=1> =
1.000 0.000 |6>
|QP: b=7; s=1> =
1.000 0.000 |7>
|QP: b=8; s=1> =
1.000 0.000 |8>
|QP: b=9; s=1> =
1.000 0.000 |9>
|QP: b=10; s=1> =
1.000 0.000 |10>
|QP: b=11; s=1> =
1.000 0.000 |11>
|QP: b=12; s=1> =
1.000 0.000 |12>
|QP: b=13; s=1> =
1.000 0.000 |13>
|QP: b=14; s=1> =
1.000 0.000 |14>
|QP: b=15; s=1> =
1.000 0.000 |15>
|QP: b=16; s=1> =
1.000 0.000 |16>
|QP: b=17; s=1> =
1.000 0.000 |17>
|QP: b=18; s=1> =
1.000 0.000 |18>
|QP: b=19; s=1> =
1.000 0.000 |19>
|QP: b=20; s=1> =
1.000 0.000 |20>
|QP: b=21; s=1> =
1.000 0.000 |21>
|QP: b=22; s=1> =
1.000 0.000 |22>
|QP: b=23; s=1> =
1.000 0.000 |23>
|QP: b=24; s=1> =
1.000 0.000 |24>
|QP: b=25; s=1> =
1.000 0.000 |25>
|QP: b=26; s=1> =
1.000 0.000 |26>
|QP: b=27; s=1> =
1.000 0.000 |27>
|QP: b=28; s=1> =
1.000 0.000 |28>
|QP: b=29; s=1> =
1.000 0.000 |29>
|QP: b=30; s=1> =
1.000 0.000 |30>
|QP: b=31; s=1> =
1.000 0.000 |31>
|QP: b=32; s=1> =
1.000 0.000 |32>
|QP: b=33; s=1> =
1.000 0.000 |33>
|QP: b=34; s=1> =
1.000 0.000 |34>
|QP: b=35; s=1> =
1.000 0.000 |35>
|QP: b=36; s=1> =
1.000 0.000 |36>
|QP: b=37; s=1> =
1.000 0.000 |37>
|QP: b=38; s=1> =
1.000 0.000 |38>
|QP: b=39; s=1> =
1.000 0.000 |39>
|QP: b=40; s=1> =
1.000 0.000 |40>
|QP: b=41; s=1> =
1.000 0.000 |41>
|QP: b=42; s=1> =
1.000 0.000 |42>
|QP: b=43; s=1> =
1.000 0.000 |43>
|QP: b=44; s=1> =
1.000 0.000 |44>
k-point: 21) 0.00000000E+00 5.00000000E-01 5.00000000E-01; wtk= 0.016
|QP: b=1; s=1> =
1.000 0.000 |1>
|QP: b=2; s=1> =
1.000 0.000 |2>
|QP: b=3; s=1> =
1.000 0.000 |3>
|QP: b=4; s=1> =
1.000 0.000 |4>
|QP: b=5; s=1> =
1.000 0.000 |5>
|QP: b=6; s=1> =
1.000 0.000 |6>
|QP: b=7; s=1> =
1.000 0.000 |7>
|QP: b=8; s=1> =
1.000 0.000 |8>
|QP: b=9; s=1> =
1.000 0.000 |9>
|QP: b=10; s=1> =
1.000 0.000 |10>
|QP: b=11; s=1> =
1.000 0.000 |11>
|QP: b=12; s=1> =
1.000 0.000 |12>
|QP: b=13; s=1> =
1.000 0.000 |13>
|QP: b=14; s=1> =
1.000 0.000 |14>
|QP: b=15; s=1> =
1.000 0.000 |15>
|QP: b=16; s=1> =
1.000 0.000 |16>
|QP: b=17; s=1> =
1.000 0.000 |17>
|QP: b=18; s=1> =
1.000 0.000 |18>
|QP: b=19; s=1> =
1.000 0.000 |19>
|QP: b=20; s=1> =
1.000 0.000 |20>
|QP: b=21; s=1> =
1.000 0.000 |21>
|QP: b=22; s=1> =
1.000 0.000 |22>
|QP: b=23; s=1> =
1.000 0.000 |23>
|QP: b=24; s=1> =
1.000 0.000 |24>
|QP: b=25; s=1> =
1.000 0.000 |25>
|QP: b=26; s=1> =
1.000 0.000 |26>
|QP: b=27; s=1> =
1.000 0.000 |27>
|QP: b=28; s=1> =
1.000 0.000 |28>
|QP: b=29; s=1> =
1.000 0.000 |29>
|QP: b=30; s=1> =
1.000 0.000 |30>
|QP: b=31; s=1> =
1.000 0.000 |31>
|QP: b=32; s=1> =
1.000 0.000 |32>
|QP: b=33; s=1> =
1.000 0.000 |33>
|QP: b=34; s=1> =
1.000 0.000 |34>
|QP: b=35; s=1> =
1.000 0.000 |35>
|QP: b=36; s=1> =
1.000 0.000 |36>
|QP: b=37; s=1> =
1.000 0.000 |37>
|QP: b=38; s=1> =
1.000 0.000 |38>
|QP: b=39; s=1> =
1.000 0.000 |39>
|QP: b=40; s=1> =
1.000 0.000 |40>
|QP: b=41; s=1> =
1.000 0.000 |41>
|QP: b=42; s=1> =
1.000 0.000 |42>
|QP: b=43; s=1> =
1.000 0.000 |43>
|QP: b=44; s=1> =
1.000 0.000 |44>
****************************************************************************
-P-0000
-P-0000 proc. 0 will update its wavefunctions
-P-0000 my_bands indeces: 1 1 gwrange: 1 44 44
-P-0000 lowerb, upperb, rangeb: 1 1 1
-P-0000
-P-0000 band parallelism : communicating wavefunctions
-P-0000 from band = 1 up to band = 44
-P-0000 leave_test : synchronization done...
sigma : calculating QP occupation numbers
top of valence [eV] 9.06
bottom of conduction [eV] 9.35
Fermi energy [eV] 9.21
calc_density : using fine FFT grid 30 30 45
planewave contribution to nelect: 65.8221
Number of electrons calculated from density = 65.8221; Expected = 66.0000
average of density, n = 0.090691
r_s = 1.3808
omega_plasma = 29.0495 [eV]
Total charge density [el/Bohr^3]
, Maximum= 1.6767E+00 at reduced coord. 0.5000 0.5000 0.7778
, Minimum= 6.2026E-03 at reduced coord. 0.1667 0.3333 0.4889
sigma: mixing QP densities using rhoqpmix = 1.000
ioarr: writing density data
ioarr: file name is og_DS4_QP_DEN
ioarr: data written to disk file og_DS4_QP_DEN
ewald : nr and ng are 3 and 23
*************** QP Energies *******************
calc_vHxc_braket : calculating v_xc[n_val] (excluding non-linear core
corrections)
For spin 1 Min density rhor = 0.620257E-02
E_xc[n_val] = -35.9197 [Ha]. <V_xc[n_val]> = -0.4475 [Ha].
calc_vHxc_braket : using fine FFT grid 30 30 45
-P-0000 leave_test : synchronization done...
mkdump_Er : mqmem==0 => allocating single q-slice of screening (slower but
less memory).
SIGMA fundamental parameters:
COHSEX
number of plane-waves for SigmaX 2019
number of plane-waves for SigmaC and W 1091
number of plane-waves for wavefunctions 2019
number of bands 44
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 21
number of q-points in IBZ 21
number of symmetry operations 4
number of k-points in BZ 64
number of q-points in BZ 64
number of frequencies for dSigma/dE 1
frequency step for dSigma/dE [eV] 0.00
number of omega for Sigma on real axis 0
max omega for Sigma on real axis [eV] 0.00
zcut for avoiding poles [eV] 0.10
EPSILON^-1 parameters (SCR file):
dimension of the eps^-1 matrix on file 1091
dimension of the eps^-1 matrix used 1091
number of plane-waves for wavefunctions 2019
number of bands 44
number of q-points in IBZ 21
number of frequencies 1
number of real frequencies 1
number of imag frequencies 0
matrix elements of self-energy operator (all in [eV])
Self-Consistent on Energies and Wavefunctions
-P-0000 ==== Content of the Wfs datatype ====
-P-0000 Number of irreducible k-points ........ 21
-P-0000 Number of spinorial components ........ 1
-P-0000 Number of spin-density components ..... 1
-P-0000 Number of spin polarizations .......... 1
-P-0000 Number of reciprocal lattice vectors .. 2019
-P-0000 Memory storage option (gwmem) ......... 0
-P-0000 Total number of FFT points ....... .... 28125
-P-0000 Number of FFT points treated by me .... 28125
-P-0000 Parallelism over k-b-g (paral_kgb) .... 0
-P-0000 min and Max band index stored by me ... 1 44
-P-0000
-P-0000 ==== FFT mesh for wavefunctions ====
-P-0000 FFT mesh divisions ........................ 25 25 45
-P-0000 Augmented FFT divisions ................... 25 25 45
-P-0000 FFT algorithm ............................. 112
-P-0000 FFT cache size ............................ 16
-P-0000 FFT parallelization level ................. 0
-P-0000 Number of processors in my FFT group ...... 1
-P-0000 Index of me in my FFT group ............... 0
-P-0000 No of xy planes in R space treated by me .. 0
-P-0000 No of xy planes in G space treated by me .. 0
-P-0000 MPI communicator for FFT .................. 0
-P-0000 Value of ngfft(15:18) ..................... 0 0 0 0
-P-0000 ==== Content of the Wfs datatype ====
-P-0000 Number of irreducible k-points ........ 21
-P-0000 Number of spinorial components ........ 1
-P-0000 Number of spin-density components ..... 1
-P-0000 Number of spin polarizations .......... 1
-P-0000 Number of reciprocal lattice vectors .. 2019
-P-0000 Memory storage option (gwmem) ......... 0
-P-0000 Total number of FFT points ....... .... 28125
-P-0000 Number of FFT points treated by me .... 28125
-P-0000 Parallelism over k-b-g (paral_kgb) .... 0
-P-0000 min and Max band index stored by me ... 1 1
-P-0000
-P-0000 ==== FFT mesh for wavefunctions ====
-P-0000 FFT mesh divisions ........................ 25 25 45
-P-0000 Augmented FFT divisions ................... 25 25 45
-P-0000 FFT algorithm ............................. 112
-P-0000 FFT cache size ............................ 16
-P-0000 FFT parallelization level ................. 0
-P-0000 Number of processors in my FFT group ...... 1
-P-0000 Index of me in my FFT group ............... 0
-P-0000 No of xy planes in R space treated by me .. 0
-P-0000 No of xy planes in G space treated by me .. 0
-P-0000 MPI communicator for FFT .................. 0
-P-0000 Value of ngfft(15:18) ..................... 0 0 0 0
Calculating GW corrections for k-point number : 1
Use an extrapolar approximation to accelerate convergence
with respect to the number of bands included
with extrapolar energy: 0.4389E+02 [eV]
csigme : reading a single slice from file (slower but less memory required)
COHSEX calculation
Self-Consistent on Energies and Wavefunctions
Calculating <nk|Sigma|nk> at k = 0.000 0.000 0.000
bands n = from 1 to 44
calculation status ( 64 to be completed):
-P-0000 csigme : ik = 1 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 1 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 543455 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002829
omega twiddle min location = 315 4 1
-P-0000 csigme : ik = 2 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 3 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 4 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 5 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 6 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 7 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 8 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 9 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 10 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 11 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 12 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 13 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 14 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 15 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 16 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 7 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.000000 number of imaginary
plasmonpole frequencies = 531871 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002857
omega twiddle min location = 376 166 1
-P-0000 csigme : ik = 17 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 18 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 19 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 20 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 21 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 22 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 23 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 24 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 25 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 26 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 27 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 28 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 29 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 30 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 31 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 32 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 33 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 34 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 35 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 36 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 37 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 38 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 39 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 40 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 41 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 42 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 43 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 44 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 45 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 46 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 47 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 48 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 49 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 15 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 541282 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02476784
omega twiddle min location = 316 97 1
-P-0000 csigme : ik = 50 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 51 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 52 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 53 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 54 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 55 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 56 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 57 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 58 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 59 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 60 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 61 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 62 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 63 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 64 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 21 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.500000 number of imaginary
plasmonpole frequencies = 531066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07571786
omega twiddle min location = 1045 5 1
csigme : finished the k point loop
k = 0.000 0.000 0.000
Band E_lda <Vxclda> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z
dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -61.114 -28.130 -61.114 -32.984 -47.102 9.304 1.000
0.000 -37.798 -9.668 -70.782 -70.782
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
2 -61.114 -28.130 -61.114 -32.984 -47.102 9.307 1.000
0.000 -37.796 -9.665 -70.780 -70.780
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
3 -61.095 -28.095 -61.095 -33.001 -47.064 9.286 1.000
0.000 -37.778 -9.683 -70.779 -70.779
3 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
4 -33.514 -27.711 -33.514 -5.803 -40.444 3.537 1.000
0.000 -36.907 -9.195 -42.709 -42.727
4 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
5 -33.514 -27.712 -33.514 -5.802 -40.443 3.537 1.000
0.000 -36.905 -9.194 -42.707 -42.715
5 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
6 -33.507 -27.698 -33.507 -5.809 -40.487 3.573 1.000
0.000 -36.914 -9.216 -42.723 -42.713
6 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
7 -33.502 -27.716 -33.502 -5.786 -40.498 3.600 1.000
0.000 -36.898 -9.181 -42.684 -42.686
7 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
8 -33.502 -27.716 -33.502 -5.786 -40.498 3.599 1.000
0.000 -36.899 -9.183 -42.685 -42.685
8 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
9 -33.485 -27.748 -33.485 -5.737 -40.438 3.512 1.000
0.000 -36.927 -9.179 -42.664 -42.683
9 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
10 -33.453 -27.759 -33.453 -5.694 -40.448 3.468 1.000
0.000 -36.980 -9.221 -42.674 -42.676
10 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
11 -33.453 -27.758 -33.453 -5.695 -40.450 3.465 1.000
0.000 -36.985 -9.227 -42.679 -42.666
11 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
12 -33.442 -27.779 -33.442 -5.663 -40.482 3.528 1.000
0.000 -36.954 -9.176 -42.618 -42.621
12 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
13 -5.278 -11.654 -5.278 6.376 -18.901 -0.165 1.000
0.000 -19.066 -7.412 -12.690 -12.690
13 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
14 -1.929 -11.822 -1.929 9.893 -17.647 -1.425 1.000
0.000 -19.072 -7.250 -9.178 -9.183
14 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
15 -1.929 -11.822 -1.929 9.893 -17.647 -1.424 1.000
0.000 -19.071 -7.249 -9.178 -9.183
15 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
16 2.548 -12.654 2.548 15.202 -16.362 -3.754 1.000
0.000 -20.116 -7.462 -4.914 -4.940
16 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
17 3.210 -13.183 3.210 16.393 -16.704 -4.227 1.000
0.000 -20.931 -7.748 -4.538 -4.583
17 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
18 3.210 -13.183 3.210 16.394 -16.704 -4.225 1.000
0.000 -20.930 -7.746 -4.536 -4.581
18 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
19 3.733 -12.235 3.733 15.968 -15.370 -4.229 1.000
0.000 -19.599 -7.365 -3.632 -4.139
19 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
20 3.733 -12.235 3.733 15.968 -15.370 -4.231 1.000
0.000 -19.601 -7.366 -3.633 -3.811
20 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
21 4.991 -13.695 4.991 18.687 -16.424 -5.173 1.000
0.000 -21.597 -7.902 -2.911 -3.308
21 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
22 4.991 -13.695 4.991 18.687 -16.424 -5.174 1.000
0.000 -21.598 -7.903 -2.911 -3.144
22 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
23 5.028 -13.904 5.028 18.932 -16.430 -5.482 1.000
0.000 -21.912 -8.008 -2.980 -3.118
23 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
24 5.186 -14.271 5.186 19.457 -16.866 -5.691 1.000
0.000 -22.557 -8.286 -3.100 -2.966
24 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
25 6.162 -14.916 6.162 21.078 -16.457 -7.038 1.000
0.000 -23.494 -8.578 -2.416 -2.966
25 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
26 6.162 -14.917 6.162 21.078 -16.457 -7.039 1.000
0.000 -23.495 -8.579 -2.417 -2.717
26 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
27 6.483 -15.394 6.483 21.877 -17.022 -7.202 1.000
0.000 -24.223 -8.829 -2.346 -2.392
27 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
28 6.483 -15.395 6.483 21.877 -17.022 -7.202 1.000
0.000 -24.223 -8.829 -2.346 -2.391
28 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
29 6.575 -13.148 6.575 19.724 -14.860 -6.222 1.000
0.000 -21.083 -7.934 -1.359 -2.097
29 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
30 6.609 -16.059 6.609 22.668 -17.055 -8.197 1.000
0.000 -25.252 -9.193 -2.584 -2.082
30 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
31 6.609 -16.059 6.609 22.668 -17.055 -8.191 1.000
0.000 -25.246 -9.187 -2.578 -1.378
31 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
32 6.692 -13.874 6.692 20.566 -15.345 -6.706 1.000
0.000 -22.051 -8.177 -1.485 -1.208
32 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
33 8.601 -20.175 8.601 28.777 -20.677 18.655 1.000
0.000 -2.023 18.153 26.754 2.670
33 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
34 10.346 -21.162 10.346 31.507 -14.285 11.027 1.000
0.000 -3.258 17.904 28.249 25.721
34 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
35 10.761 -20.226 10.761 30.987 -14.701 11.718 1.000
0.000 -2.983 17.244 28.005 26.401
35 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
36 10.761 -20.226 10.761 30.987 -14.701 11.717 1.000
0.000 -2.984 17.242 28.003 27.168
36 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
37 10.878 -20.310 10.878 31.189 -14.395 11.339 1.000
0.000 -3.056 17.254 28.132 27.168
37 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
38 11.294 -19.231 11.294 30.525 -13.478 10.500 1.000
0.000 -2.978 16.253 27.547 27.547
38 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
39 11.294 -19.231 11.294 30.525 -13.478 10.498 1.000
0.000 -2.980 16.250 27.544 27.549
39 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
40 11.455 -18.614 11.455 30.069 -13.107 10.145 1.000
0.000 -2.962 15.652 27.107 28.083
40 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
41 11.455 -18.614 11.455 30.069 -13.107 10.145 1.000
0.000 -2.962 15.652 27.107 28.084
41 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
42 11.579 -20.045 11.579 31.623 -14.046 10.923 1.000
0.000 -3.124 16.921 28.500 28.271
42 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
43 11.789 -16.696 11.789 28.485 -11.484 8.666 1.000
0.000 -2.818 13.878 25.667 28.512
43 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
44 12.148 -16.057 12.148 28.206 -10.187 -16.091 1.000
0.000 -26.278 -10.221 1.928 28.547
44 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
E^0_gap 1.744
E^GW_gap 1.495
DeltaE^GW_gap -0.249
Calculating GW corrections for k-point number : 2
Use an extrapolar approximation to accelerate convergence
with respect to the number of bands included
with extrapolar energy: 0.4389E+02 [eV]
csigme : reading a single slice from file (slower but less memory required)
COHSEX calculation
Self-Consistent on Energies and Wavefunctions
Calculating <nk|Sigma|nk> at k = 0.250 0.000 0.000
bands n = from 1 to 44
calculation status ( 64 to be completed):
-P-0000 csigme : ik = 1 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 2 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 1 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 543455 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002829
omega twiddle min location = 315 4 1
-P-0000 csigme : ik = 3 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 4 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 5 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 6 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 7 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 8 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 9 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 10 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 11 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 7 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.000000 number of imaginary
plasmonpole frequencies = 531871 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002857
omega twiddle min location = 376 166 1
-P-0000 csigme : ik = 12 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 13 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 14 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 15 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 16 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 17 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 18 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 19 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 20 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 21 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 22 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 23 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 24 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 25 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 26 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 27 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 28 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 29 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 30 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 31 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 32 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 33 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 34 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 35 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 36 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 37 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 38 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 39 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 40 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 41 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 42 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 43 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 44 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 45 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 46 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 47 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 48 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 49 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 50 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 15 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 541282 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02476784
omega twiddle min location = 316 97 1
-P-0000 csigme : ik = 51 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 52 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 53 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 54 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 55 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 56 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 57 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 58 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 59 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 21 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.500000 number of imaginary
plasmonpole frequencies = 531066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07571786
omega twiddle min location = 1045 5 1
-P-0000 csigme : ik = 60 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 61 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 62 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 63 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 64 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
csigme : finished the k point loop
k = 0.250 0.000 0.000
Band E_lda <Vxclda> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z
dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -61.118 -28.125 -61.118 -32.993 -47.093 9.297 1.000
0.000 -37.795 -9.670 -70.788 -70.793
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
2 -61.109 -28.128 -61.109 -32.981 -47.094 9.304 1.000
0.000 -37.790 -9.662 -70.771 -70.785
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
3 -61.104 -28.096 -61.104 -33.008 -47.059 9.281 1.000
0.000 -37.778 -9.682 -70.785 -70.772
3 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
4 -33.519 -27.686 -33.519 -5.833 -40.460 3.578 1.000
0.000 -36.882 -9.196 -42.715 -42.727
4 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
5 -33.516 -27.696 -33.516 -5.820 -40.440 3.547 1.000
0.000 -36.894 -9.198 -42.713 -42.717
5 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
6 -33.514 -27.699 -33.514 -5.815 -40.436 3.541 1.000
0.000 -36.896 -9.197 -42.711 -42.714
6 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
7 -33.507 -27.709 -33.507 -5.798 -40.457 3.571 1.000
0.000 -36.886 -9.177 -42.684 -42.697
7 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
8 -33.493 -27.709 -33.493 -5.784 -40.465 3.548 1.000
0.000 -36.917 -9.208 -42.701 -42.689
8 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
9 -33.480 -27.741 -33.480 -5.740 -40.443 3.515 1.000
0.000 -36.928 -9.187 -42.668 -42.673
9 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
10 -33.455 -27.757 -33.455 -5.698 -40.459 3.511 1.000
0.000 -36.948 -9.191 -42.646 -42.663
10 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
11 -33.453 -27.748 -33.453 -5.705 -40.436 3.472 1.000
0.000 -36.964 -9.216 -42.669 -42.650
11 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
12 -33.438 -27.775 -33.438 -5.662 -40.459 3.497 1.000
0.000 -36.963 -9.187 -42.625 -42.617
12 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
13 -4.670 -11.678 -4.670 7.008 -18.666 -0.382 1.000
0.000 -19.048 -7.370 -12.041 -12.044
13 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
14 -1.584 -11.833 -1.584 10.249 -17.497 -1.548 1.000
0.000 -19.045 -7.212 -8.796 -8.821
14 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
15 -1.411 -11.846 -1.411 10.435 -17.438 -1.636 1.000
0.000 -19.074 -7.229 -8.639 -8.649
15 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
16 0.197 -11.965 0.197 12.162 -16.847 -2.387 1.000
0.000 -19.234 -7.269 -7.072 -7.092
16 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
17 1.591 -12.286 1.591 13.877 -16.549 -3.083 1.000
0.000 -19.633 -7.346 -5.756 -5.800
17 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
18 2.395 -12.351 2.395 14.746 -16.102 -3.661 1.000
0.000 -19.763 -7.412 -5.017 -5.152
18 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
19 3.270 -12.782 3.270 16.052 -16.260 -4.060 1.000
0.000 -20.320 -7.538 -4.268 -4.485
19 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
20 4.282 -13.159 4.282 17.441 -16.054 -4.977 1.000
0.000 -21.031 -7.872 -3.590 -3.765
20 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
21 4.767 -12.608 4.767 17.375 -15.186 -4.984 1.000
0.000 -20.171 -7.563 -2.796 -3.334
21 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
22 4.923 -13.050 4.923 17.974 -15.671 -5.095 1.000
0.000 -20.766 -7.716 -2.793 -3.172
22 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
23 5.202 -14.214 5.202 19.416 -16.185 -6.330 1.000
0.000 -22.515 -8.302 -3.099 -2.954
23 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
24 5.493 -14.461 5.493 19.953 -16.805 -6.028 1.000
0.000 -22.833 -8.372 -2.880 -2.853
24 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
25 5.925 -14.243 5.925 20.167 -16.295 -6.232 1.000
0.000 -22.527 -8.284 -2.360 -2.665
25 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
26 6.483 -14.386 6.483 20.869 -15.880 -6.897 1.000
0.000 -22.777 -8.392 -1.908 -2.629
26 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
27 6.647 -16.138 6.647 22.785 -17.586 -7.671 1.000
0.000 -25.258 -9.120 -2.472 -2.384
27 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
28 6.915 -16.329 6.915 23.244 -17.800 -7.704 1.000
0.000 -25.504 -9.176 -2.261 -2.358
28 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
29 7.060 -17.125 7.060 24.186 -17.872 -8.905 1.000
0.000 -26.777 -9.652 -2.592 -2.229
29 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
30 7.091 -16.227 7.091 23.318 -17.150 -8.261 1.000
0.000 -25.411 -9.184 -2.093 -2.108
30 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
31 7.417 -17.080 7.417 24.496 -17.796 -8.878 1.000
0.000 -26.674 -9.594 -2.177 -1.706
31 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
32 7.433 -17.773 7.433 25.206 -18.813 -8.670 1.000
0.000 -27.483 -9.710 -2.277 -1.636
32 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
33 8.386 -20.039 8.386 28.425 -20.714 18.690 1.000
0.000 -2.025 18.015 26.401 3.069
33 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
34 9.803 -20.997 9.803 30.800 -14.706 11.574 1.000
0.000 -3.132 17.865 27.668 23.853
34 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
35 10.024 -20.110 10.024 30.134 -14.913 11.952 1.000
0.000 -2.961 17.149 27.173 24.436
35 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
36 10.108 -20.686 10.108 30.794 -15.362 12.374 1.000
0.000 -2.988 17.699 27.806 25.303
36 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
37 10.412 -18.111 10.412 28.523 -12.926 10.090 1.000
0.000 -2.837 15.274 25.686 25.855
37 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
38 10.430 -20.095 10.430 30.525 -14.660 11.671 1.000
0.000 -2.989 17.105 27.536 26.928
38 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
39 11.213 -16.856 11.213 28.069 -11.377 8.566 1.000
0.000 -2.811 14.045 25.258 26.996
39 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
40 11.362 -18.412 11.362 29.774 -12.578 9.653 1.000
0.000 -2.925 15.487 26.849 27.198
40 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
41 11.575 -18.827 11.575 30.402 -13.113 10.172 1.000
0.000 -2.940 15.887 27.461 27.895
41 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
42 12.082 -18.298 12.082 30.380 -12.699 9.798 1.000
0.000 -2.901 15.397 27.479 27.993
42 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
43 12.262 -15.109 12.262 27.371 -9.508 6.847 1.000
0.000 -2.661 12.448 24.710 28.642
43 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
44 12.830 -16.804 12.830 29.633 -10.913 -16.249 1.000
0.000 -27.163 -10.359 2.471 29.302
44 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
E^0_gap 1.417
E^GW_gap 1.268
DeltaE^GW_gap -0.149
Calculating GW corrections for k-point number : 3
Use an extrapolar approximation to accelerate convergence
with respect to the number of bands included
with extrapolar energy: 0.4389E+02 [eV]
csigme : reading a single slice from file (slower but less memory required)
COHSEX calculation
Self-Consistent on Energies and Wavefunctions
Calculating <nk|Sigma|nk> at k = 0.500 0.000 0.000
bands n = from 1 to 44
calculation status ( 64 to be completed):
-P-0000 csigme : ik = 1 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 2 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 3 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 4 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 5 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 6 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 1 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 543455 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002829
omega twiddle min location = 315 4 1
-P-0000 csigme : ik = 7 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 7 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.000000 number of imaginary
plasmonpole frequencies = 531871 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002857
omega twiddle min location = 376 166 1
-P-0000 csigme : ik = 8 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 9 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 10 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 11 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 12 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 13 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 14 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 15 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 16 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 17 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 18 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 19 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 20 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 21 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 22 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 23 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 24 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 25 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 26 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 27 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 28 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 29 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 30 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 31 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 32 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 33 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 34 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 35 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 36 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 37 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 38 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 39 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 40 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 41 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 42 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 43 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 44 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 45 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 46 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 47 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 48 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 49 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 50 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 51 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 52 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 53 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 54 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 15 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 541282 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02476784
omega twiddle min location = 316 97 1
-P-0000 csigme : ik = 55 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 21 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.500000 number of imaginary
plasmonpole frequencies = 531066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07571786
omega twiddle min location = 1045 5 1
-P-0000 csigme : ik = 56 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 57 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 58 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 59 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 60 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 61 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 62 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 63 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 64 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
csigme : finished the k point loop
k = 0.500 0.000 0.000
Band E_lda <Vxclda> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z
dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -61.122 -28.122 -61.122 -33.000 -47.067 9.287 1.000
0.000 -37.780 -9.658 -70.780 -70.792
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
2 -61.115 -28.110 -61.115 -33.005 -47.055 9.276 1.000
0.000 -37.779 -9.669 -70.785 -70.785
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
3 -61.109 -28.098 -61.109 -33.011 -47.044 9.264 1.000
0.000 -37.780 -9.681 -70.791 -70.780
3 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
4 -33.523 -27.656 -33.523 -5.867 -40.437 3.585 1.000
0.000 -36.853 -9.197 -42.720 -42.727
4 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
5 -33.519 -27.658 -33.519 -5.861 -40.402 3.549 1.000
0.000 -36.853 -9.195 -42.714 -42.723
5 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
6 -33.515 -27.671 -33.515 -5.845 -40.374 3.517 1.000
0.000 -36.857 -9.187 -42.702 -42.718
6 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
7 -33.509 -27.693 -33.509 -5.816 -40.412 3.517 1.000
0.000 -36.895 -9.202 -42.711 -42.714
7 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
8 -33.490 -27.680 -33.490 -5.809 -40.399 3.498 1.000
0.000 -36.901 -9.221 -42.710 -42.702
8 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
9 -33.478 -27.716 -33.478 -5.762 -40.414 3.508 1.000
0.000 -36.906 -9.190 -42.668 -42.674
9 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
10 -33.456 -27.748 -33.456 -5.708 -40.449 3.518 1.000
0.000 -36.931 -9.182 -42.639 -42.652
10 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
11 -33.453 -27.720 -33.453 -5.733 -40.405 3.482 1.000
0.000 -36.923 -9.203 -42.657 -42.639
11 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
12 -33.435 -27.759 -33.435 -5.676 -40.426 3.477 1.000
0.000 -36.949 -9.190 -42.625 -42.622
12 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
13 -3.242 -11.717 -3.242 8.475 -18.095 -0.873 1.000
0.000 -18.968 -7.250 -10.493 -10.496
13 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
14 -2.624 -11.780 -2.624 9.156 -17.875 -1.201 1.000
0.000 -19.077 -7.297 -9.921 -9.935
14 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
15 -0.267 -12.042 -0.267 11.775 -17.179 -2.107 1.000
0.000 -19.286 -7.244 -7.511 -7.530
15 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
16 -0.199 -11.944 -0.199 11.744 -17.063 -2.096 1.000
0.000 -19.158 -7.215 -7.414 -7.426
16 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
17 0.184 -11.845 0.184 12.029 -16.651 -2.371 1.000
0.000 -19.022 -7.177 -6.993 -7.013
17 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
18 1.234 -12.057 1.234 13.291 -16.322 -3.073 1.000
0.000 -19.395 -7.338 -6.104 -6.106
18 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
19 2.772 -12.082 2.772 14.855 -15.640 -3.795 1.000
0.000 -19.435 -7.353 -4.581 -4.704
19 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
20 3.375 -12.554 3.375 15.929 -15.875 -4.390 1.000
0.000 -20.266 -7.712 -4.337 -4.399
20 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
21 4.616 -12.246 4.616 16.862 -14.985 -4.681 1.000
0.000 -19.666 -7.420 -2.804 -3.549
21 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
22 4.843 -14.167 4.843 19.010 -16.316 -6.121 1.000
0.000 -22.437 -8.270 -3.427 -3.531
22 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
23 4.871 -12.533 4.871 17.404 -15.068 -5.019 1.000
0.000 -20.087 -7.554 -2.684 -3.059
23 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
24 4.928 -14.267 4.928 19.195 -16.904 -5.642 1.000
0.000 -22.546 -8.279 -3.351 -3.027
24 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
25 6.285 -16.330 6.285 22.616 -18.184 -7.301 1.000
0.000 -25.485 -9.155 -2.869 -2.961
25 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
26 6.691 -16.553 6.691 23.244 -18.341 -7.415 1.000
0.000 -25.756 -9.203 -2.512 -2.892
26 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
27 6.880 -17.532 6.880 24.412 -18.659 -8.629 1.000
0.000 -27.288 -9.756 -2.877 -2.680
27 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
28 7.095 -18.056 7.095 25.152 -19.101 -8.938 1.000
0.000 -28.039 -9.983 -2.887 -2.574
28 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
29 7.670 -18.906 7.670 26.576 -19.362 -9.941 1.000
0.000 -29.303 -10.397 -2.727 -2.538
29 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
30 7.732 -18.821 7.732 26.553 -19.460 -9.637 1.000
0.000 -29.097 -10.276 -2.544 -2.429
30 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
31 8.173 -19.547 8.173 27.720 -19.729 -10.435 1.000
0.000 -30.164 -10.617 -2.444 -2.225
31 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
32 8.451 -18.735 8.451 27.186 -18.656 -10.455 1.000
0.000 -29.111 -10.376 -1.925 -1.903
32 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
33 8.685 -20.120 8.685 28.805 -20.125 17.967 1.000
0.000 -2.157 17.962 26.647 4.198
33 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
34 9.348 -19.318 9.348 28.666 -14.149 11.242 1.000
0.000 -2.907 16.411 25.759 20.969
34 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
35 9.595 -20.731 9.595 30.326 -15.060 12.035 1.000
0.000 -3.025 17.706 27.301 22.194
35 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
36 9.814 -20.466 9.814 30.280 -14.973 11.989 1.000
0.000 -2.984 17.481 27.296 24.159
36 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
37 10.491 -21.402 10.491 31.893 -15.394 12.268 1.000
0.000 -3.125 18.277 28.767 25.554
37 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
38 10.999 -17.842 10.999 28.842 -12.230 9.367 1.000
0.000 -2.863 14.980 25.979 25.825
38 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
39 11.128 -13.130 11.128 24.259 -8.807 6.351 1.000
0.000 -2.456 10.674 21.803 25.874
39 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
40 11.415 -18.876 11.415 30.291 -13.316 10.413 1.000
0.000 -2.902 15.974 27.388 26.366
40 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
41 12.675 -15.438 12.675 28.113 -9.875 7.176 1.000
0.000 -2.699 12.739 25.414 27.372
41 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
42 12.864 -11.895 12.864 24.759 -7.035 4.722 1.000
0.000 -2.313 9.582 22.447 28.274
42 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
43 13.249 -14.658 13.249 27.907 -9.008 6.349 1.000
0.000 -2.659 11.999 25.247 28.747
43 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
44 13.305 -14.440 13.305 27.745 -8.724 -15.153 1.000
0.000 -23.877 -9.437 3.868 28.987
44 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
E^0_gap 0.663
E^GW_gap -0.889
DeltaE^GW_gap -1.551
Calculating GW corrections for k-point number : 4
Use an extrapolar approximation to accelerate convergence
with respect to the number of bands included
with extrapolar energy: 0.4389E+02 [eV]
csigme : reading a single slice from file (slower but less memory required)
COHSEX calculation
Self-Consistent on Energies and Wavefunctions
Calculating <nk|Sigma|nk> at k = 0.000 0.250 0.000
bands n = from 1 to 44
calculation status ( 64 to be completed):
-P-0000 csigme : ik = 1 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 2 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 3 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 4 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 5 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 6 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 7 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 8 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 1 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 543455 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002829
omega twiddle min location = 315 4 1
-P-0000 csigme : ik = 9 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 7 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.000000 number of imaginary
plasmonpole frequencies = 531871 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002857
omega twiddle min location = 376 166 1
-P-0000 csigme : ik = 10 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 11 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 12 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 13 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 14 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 15 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 16 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 17 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 18 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 19 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 20 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 21 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 22 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 23 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 24 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 25 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 26 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 27 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 28 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 29 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 30 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 31 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 32 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 33 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 34 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 35 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 36 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 37 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 38 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 39 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 40 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 41 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 42 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 43 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 44 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 45 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 46 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 47 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 48 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 49 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 50 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 51 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 52 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 53 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 54 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 55 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 56 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 15 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 541282 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02476784
omega twiddle min location = 316 97 1
-P-0000 csigme : ik = 57 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 21 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.500000 number of imaginary
plasmonpole frequencies = 531066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07571786
omega twiddle min location = 1045 5 1
-P-0000 csigme : ik = 58 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 59 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 60 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 61 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 62 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 63 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 64 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
csigme : finished the k point loop
k = 0.000 0.250 0.000
Band E_lda <Vxclda> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z
dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -61.118 -28.125 -61.118 -32.993 -47.092 9.296 1.000
0.000 -37.796 -9.671 -70.790 -70.794
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
2 -61.109 -28.128 -61.109 -32.981 -47.093 9.302 1.000
0.000 -37.791 -9.663 -70.772 -70.786
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
3 -61.104 -28.096 -61.104 -33.008 -47.058 9.280 1.000
0.000 -37.778 -9.682 -70.786 -70.774
3 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
4 -33.519 -27.686 -33.519 -5.832 -40.459 3.578 1.000
0.000 -36.881 -9.195 -42.713 -42.726
4 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
5 -33.516 -27.696 -33.516 -5.820 -40.440 3.547 1.000
0.000 -36.893 -9.197 -42.713 -42.716
5 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
6 -33.514 -27.698 -33.514 -5.815 -40.436 3.542 1.000
0.000 -36.895 -9.196 -42.710 -42.713
6 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
7 -33.507 -27.709 -33.507 -5.799 -40.457 3.571 1.000
0.000 -36.886 -9.177 -42.684 -42.696
7 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
8 -33.493 -27.709 -33.493 -5.784 -40.465 3.548 1.000
0.000 -36.916 -9.207 -42.700 -42.690
8 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
9 -33.480 -27.740 -33.480 -5.740 -40.443 3.516 1.000
0.000 -36.927 -9.187 -42.667 -42.673
9 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
10 -33.455 -27.756 -33.455 -5.699 -40.459 3.511 1.000
0.000 -36.947 -9.191 -42.646 -42.662
10 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
11 -33.453 -27.749 -33.453 -5.704 -40.436 3.473 1.000
0.000 -36.963 -9.214 -42.667 -42.649
11 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
12 -33.438 -27.775 -33.438 -5.663 -40.459 3.497 1.000
0.000 -36.962 -9.187 -42.625 -42.616
12 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
13 -4.670 -11.678 -4.670 7.008 -18.666 -0.383 1.000
0.000 -19.048 -7.370 -12.041 -12.044
13 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
14 -1.584 -11.833 -1.584 10.249 -17.497 -1.548 1.000
0.000 -19.045 -7.212 -8.796 -8.821
14 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
15 -1.411 -11.846 -1.411 10.435 -17.438 -1.636 1.000
0.000 -19.074 -7.229 -8.639 -8.649
15 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
16 0.197 -11.965 0.197 12.162 -16.847 -2.387 1.000
0.000 -19.234 -7.269 -7.072 -7.092
16 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
17 1.591 -12.286 1.591 13.877 -16.549 -3.084 1.000
0.000 -19.633 -7.346 -5.756 -5.800
17 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
18 2.395 -12.351 2.395 14.746 -16.102 -3.662 1.000
0.000 -19.763 -7.412 -5.017 -5.152
18 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
19 3.270 -12.782 3.270 16.052 -16.260 -4.060 1.000
0.000 -20.320 -7.537 -4.267 -4.485
19 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
20 4.282 -13.160 4.282 17.441 -16.054 -4.978 1.000
0.000 -21.032 -7.872 -3.591 -3.766
20 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
21 4.767 -12.608 4.767 17.375 -15.187 -4.984 1.000
0.000 -20.171 -7.563 -2.796 -3.333
21 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
22 4.923 -13.050 4.923 17.974 -15.672 -5.095 1.000
0.000 -20.767 -7.716 -2.793 -3.173
22 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
23 5.202 -14.213 5.202 19.416 -16.185 -6.330 1.000
0.000 -22.515 -8.302 -3.099 -2.955
23 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
24 5.493 -14.461 5.493 19.953 -16.806 -6.028 1.000
0.000 -22.834 -8.373 -2.880 -2.854
24 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
25 5.925 -14.243 5.925 20.167 -16.295 -6.231 1.000
0.000 -22.527 -8.284 -2.359 -2.664
25 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
26 6.483 -14.386 6.483 20.869 -15.881 -6.896 1.000
0.000 -22.776 -8.391 -1.907 -2.628
26 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
27 6.647 -16.138 6.647 22.786 -17.587 -7.670 1.000
0.000 -25.257 -9.119 -2.472 -2.381
27 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
28 6.915 -16.329 6.915 23.244 -17.801 -7.704 1.000
0.000 -25.504 -9.176 -2.261 -2.361
28 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
29 7.060 -17.125 7.060 24.186 -17.873 -8.904 1.000
0.000 -26.777 -9.652 -2.592 -2.228
29 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
30 7.091 -16.226 7.091 23.318 -17.151 -8.260 1.000
0.000 -25.411 -9.184 -2.093 -2.108
30 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
31 7.417 -17.080 7.417 24.497 -17.796 -8.878 1.000
0.000 -26.674 -9.594 -2.177 -1.706
31 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
32 7.433 -17.773 7.433 25.206 -18.814 -8.669 1.000
0.000 -27.483 -9.710 -2.277 -1.637
32 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
33 8.386 -20.040 8.386 28.425 -20.715 18.691 1.000
0.000 -2.024 18.015 26.401 3.067
33 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
34 9.803 -20.997 9.803 30.800 -14.706 11.574 1.000
0.000 -3.131 17.866 27.669 23.852
34 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
35 10.024 -20.109 10.024 30.134 -14.913 11.952 1.000
0.000 -2.961 17.148 27.172 24.436
35 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
36 10.108 -20.686 10.108 30.794 -15.362 12.374 1.000
0.000 -2.988 17.698 27.806 25.303
36 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
37 10.412 -18.111 10.412 28.523 -12.926 10.090 1.000
0.000 -2.837 15.274 25.686 25.855
37 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
38 10.430 -20.095 10.430 30.525 -14.660 11.670 1.000
0.000 -2.990 17.105 27.536 26.929
38 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
39 11.213 -16.856 11.213 28.069 -11.377 8.566 1.000
0.000 -2.811 14.046 25.259 26.997
39 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
40 11.362 -18.411 11.362 29.773 -12.577 9.653 1.000
0.000 -2.924 15.487 26.849 27.197
40 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
41 11.575 -18.826 11.575 30.401 -13.113 10.173 1.000
0.000 -2.940 15.887 27.461 27.894
41 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
42 12.082 -18.298 12.082 30.380 -12.699 9.795 1.000
0.000 -2.904 15.393 27.475 27.994
42 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
43 12.262 -15.109 12.262 27.371 -9.508 6.848 1.000
0.000 -2.660 12.449 24.710 28.642
43 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
44 12.830 -16.806 12.830 29.635 -10.915 -16.252 1.000
0.000 -27.167 -10.361 2.469 29.299
44 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
E^0_gap 1.417
E^GW_gap 1.268
DeltaE^GW_gap -0.149
Calculating GW corrections for k-point number : 5
Use an extrapolar approximation to accelerate convergence
with respect to the number of bands included
with extrapolar energy: 0.4389E+02 [eV]
csigme : reading a single slice from file (slower but less memory required)
COHSEX calculation
Self-Consistent on Energies and Wavefunctions
Calculating <nk|Sigma|nk> at k = 0.250 0.250 0.000
bands n = from 1 to 44
calculation status ( 64 to be completed):
-P-0000 csigme : ik = 1 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 2 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 3 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 7 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.000000 number of imaginary
plasmonpole frequencies = 531871 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002857
omega twiddle min location = 376 166 1
-P-0000 csigme : ik = 4 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 5 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 6 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 7 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 8 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 9 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 10 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 1 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 543455 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002829
omega twiddle min location = 315 4 1
-P-0000 csigme : ik = 11 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 12 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 13 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 14 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 15 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 16 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 17 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 18 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 19 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 20 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 21 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 22 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 23 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 24 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 25 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 26 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 27 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 28 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 29 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 30 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 31 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 32 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 33 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 34 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 35 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 36 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 37 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 38 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 39 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 40 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 41 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 42 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 43 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 44 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 45 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 46 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 47 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 48 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 49 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 50 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 51 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 21 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.500000 number of imaginary
plasmonpole frequencies = 531066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07571786
omega twiddle min location = 1045 5 1
-P-0000 csigme : ik = 52 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 53 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 54 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 55 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 56 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 57 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 58 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 15 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 541282 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02476784
omega twiddle min location = 316 97 1
-P-0000 csigme : ik = 59 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 60 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 61 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 62 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 63 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 64 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
csigme : finished the k point loop
k = 0.250 0.250 0.000
Band E_lda <Vxclda> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z
dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -61.108 -28.123 -61.108 -32.985 -47.077 9.295 1.000
0.000 -37.782 -9.659 -70.767 -70.783
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
2 -61.107 -28.119 -61.107 -32.988 -47.078 9.285 1.000
0.000 -37.792 -9.673 -70.780 -70.782
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
3 -61.097 -28.093 -61.097 -33.004 -47.042 9.267 1.000
0.000 -37.775 -9.682 -70.780 -70.767
3 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
4 -33.523 -27.666 -33.523 -5.858 -40.452 3.586 1.000
0.000 -36.866 -9.200 -42.723 -42.731
4 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
5 -33.517 -27.674 -33.517 -5.843 -40.405 3.526 1.000
0.000 -36.879 -9.205 -42.722 -42.726
5 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
6 -33.514 -27.686 -33.514 -5.828 -40.430 3.539 1.000
0.000 -36.891 -9.205 -42.719 -42.724
6 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
7 -33.512 -27.683 -33.512 -5.829 -40.397 3.523 1.000
0.000 -36.873 -9.191 -42.703 -42.705
7 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
8 -33.487 -27.698 -33.487 -5.789 -40.416 3.507 1.000
0.000 -36.909 -9.211 -42.698 -42.696
8 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
9 -33.481 -27.712 -33.481 -5.768 -40.408 3.493 1.000
0.000 -36.915 -9.203 -42.684 -42.689
9 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
10 -33.455 -27.750 -33.455 -5.705 -40.456 3.520 1.000
0.000 -36.936 -9.186 -42.641 -42.644
10 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
11 -33.453 -27.741 -33.453 -5.712 -40.435 3.506 1.000
0.000 -36.929 -9.189 -42.642 -42.638
11 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
12 -33.434 -27.763 -33.434 -5.672 -40.435 3.475 1.000
0.000 -36.960 -9.197 -42.632 -42.627
12 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
13 -3.541 -11.713 -3.541 8.173 -18.218 -0.786 1.000
0.000 -19.005 -7.292 -10.832 -10.837
13 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
14 -1.574 -11.826 -1.574 10.252 -17.487 -1.557 1.000
0.000 -19.044 -7.218 -8.792 -8.806
14 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
15 -1.458 -11.848 -1.458 10.390 -17.441 -1.611 1.000
0.000 -19.052 -7.204 -8.662 -8.676
15 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
16 -0.110 -11.889 -0.110 11.779 -16.888 -2.218 1.000
0.000 -19.106 -7.217 -7.327 -7.339
16 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
17 0.544 -12.012 0.544 12.556 -16.741 -2.579 1.000
0.000 -19.321 -7.308 -6.764 -6.789
17 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
18 1.775 -12.220 1.775 13.995 -16.271 -3.287 1.000
0.000 -19.558 -7.338 -5.563 -5.658
18 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
19 2.322 -12.081 2.322 14.403 -15.880 -3.487 1.000
0.000 -19.367 -7.286 -4.964 -5.042
19 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
20 2.971 -12.437 2.971 15.408 -15.928 -4.088 1.000
0.000 -20.017 -7.579 -4.608 -4.641
20 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
21 3.128 -12.411 3.128 15.538 -15.885 -4.091 1.000
0.000 -19.976 -7.565 -4.438 -4.477
21 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
22 4.999 -14.576 4.999 19.576 -17.116 -5.892 1.000
0.000 -23.008 -8.432 -3.432 -3.586
22 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
23 5.989 -13.691 5.989 19.680 -15.608 -6.178 1.000
0.000 -21.786 -8.095 -2.106 -2.964
23 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
24 6.562 -16.099 6.562 22.661 -17.476 -7.702 1.000
0.000 -25.178 -9.079 -2.517 -2.842
24 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
25 6.582 -16.598 6.582 23.180 -18.101 -7.819 1.000
0.000 -25.920 -9.322 -2.739 -2.711
25 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
26 6.838 -16.697 6.838 23.536 -18.046 -8.009 1.000
0.000 -26.055 -9.357 -2.519 -2.681
26 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
27 6.924 -16.706 6.924 23.629 -18.086 -7.929 1.000
0.000 -26.015 -9.309 -2.386 -2.639
27 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
28 6.981 -16.284 6.981 23.265 -17.214 -8.299 1.000
0.000 -25.513 -9.229 -2.248 -2.520
28 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
29 6.983 -17.241 6.983 24.224 -18.713 -8.064 1.000
0.000 -26.778 -9.536 -2.553 -2.177
29 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
30 7.547 -18.164 7.547 25.711 -18.901 -9.275 1.000
0.000 -28.175 -10.011 -2.464 -2.110
30 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
31 8.194 -18.786 8.194 26.979 -19.039 -10.048 1.000
0.000 -29.086 -10.300 -2.107 -1.996
31 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
32 8.422 -19.289 8.422 27.711 -19.234 -10.587 1.000
0.000 -29.821 -10.532 -2.110 -1.407
32 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
33 8.470 -19.947 8.470 28.417 -19.926 17.749 1.000
0.000 -2.178 17.769 26.239 3.736
33 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
34 9.615 -21.053 9.615 30.668 -15.189 12.122 1.000
0.000 -3.067 17.986 27.601 21.973
34 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
35 9.790 -20.378 9.790 30.168 -15.171 12.211 1.000
0.000 -2.960 17.418 27.208 23.073
35 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
36 9.843 -20.635 9.843 30.478 -15.010 11.989 1.000
0.000 -3.020 17.615 27.458 23.951
36 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
37 10.413 -15.648 10.413 26.061 -11.094 8.467 1.000
0.000 -2.627 13.021 23.434 24.278
37 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
38 10.608 -19.915 10.608 30.523 -14.358 11.363 1.000
0.000 -2.994 16.921 27.529 24.861
38 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
39 11.251 -16.175 11.251 27.426 -11.215 8.545 1.000
0.000 -2.671 13.504 24.755 26.567
39 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
40 11.362 -15.737 11.362 27.099 -10.424 7.738 1.000
0.000 -2.685 13.051 24.414 26.705
40 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
41 12.193 -13.886 12.193 26.078 -8.729 6.199 1.000
0.000 -2.530 11.356 23.548 27.647
41 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
42 12.197 -15.963 12.197 28.161 -10.107 7.366 1.000
0.000 -2.741 13.222 25.419 27.851
42 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
43 12.636 -15.614 12.636 28.250 -10.058 7.346 1.000
0.000 -2.712 12.902 25.538 28.086
43 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
44 13.158 -15.663 13.158 28.821 -9.907 -15.629 1.000
0.000 -25.536 -9.873 3.285 28.490
44 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
E^0_gap 1.145
E^GW_gap 1.362
DeltaE^GW_gap 0.217
Calculating GW corrections for k-point number : 6
Use an extrapolar approximation to accelerate convergence
with respect to the number of bands included
with extrapolar energy: 0.4389E+02 [eV]
csigme : reading a single slice from file (slower but less memory required)
COHSEX calculation
Self-Consistent on Energies and Wavefunctions
Calculating <nk|Sigma|nk> at k = 0.500 0.250 0.000
bands n = from 1 to 44
calculation status ( 64 to be completed):
-P-0000 csigme : ik = 1 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 2 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 3 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 4 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 5 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 6 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 7 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 8 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 9 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 10 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 11 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 12 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 13 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 14 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 1 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 543455 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002829
omega twiddle min location = 315 4 1
-P-0000 csigme : ik = 15 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 7 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.000000 number of imaginary
plasmonpole frequencies = 531871 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002857
omega twiddle min location = 376 166 1
-P-0000 csigme : ik = 16 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 17 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 18 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 19 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 20 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 21 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 22 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 23 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 24 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 25 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 26 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 27 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 28 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 29 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 30 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 31 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 32 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 33 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 34 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 35 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 36 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 37 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 38 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 39 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 40 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 41 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 42 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 43 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 44 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 45 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 46 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 47 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 48 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 49 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 50 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 51 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 52 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 53 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 54 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 55 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 56 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 57 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 58 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 59 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 60 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 61 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 62 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 15 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 541282 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02476784
omega twiddle min location = 316 97 1
-P-0000 csigme : ik = 63 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 21 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.500000 number of imaginary
plasmonpole frequencies = 531066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07571786
omega twiddle min location = 1045 5 1
-P-0000 csigme : ik = 64 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
csigme : finished the k point loop
k = 0.500 0.250 0.000
Band E_lda <Vxclda> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z
dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -61.108 -28.111 -61.108 -32.997 -47.037 9.269 1.000
0.000 -37.769 -9.658 -70.766 -70.783
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
2 -61.107 -28.097 -61.107 -33.010 -47.023 9.253 1.000
0.000 -37.770 -9.673 -70.780 -70.782
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
3 -61.097 -28.103 -61.097 -32.994 -47.040 9.254 1.000
0.000 -37.786 -9.682 -70.779 -70.767
3 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
4 -33.523 -27.638 -33.523 -5.886 -40.415 3.578 1.000
0.000 -36.837 -9.199 -42.723 -42.730
4 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
5 -33.517 -27.640 -33.517 -5.877 -40.362 3.518 1.000
0.000 -36.844 -9.204 -42.721 -42.726
5 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
6 -33.514 -27.646 -33.514 -5.867 -40.370 3.521 1.000
0.000 -36.849 -9.203 -42.717 -42.722
6 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
7 -33.512 -27.649 -33.512 -5.863 -40.348 3.512 1.000
0.000 -36.836 -9.187 -42.699 -42.702
7 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
8 -33.487 -27.660 -33.487 -5.828 -40.361 3.493 1.000
0.000 -36.869 -9.209 -42.696 -42.694
8 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
9 -33.481 -27.680 -33.481 -5.801 -40.361 3.480 1.000
0.000 -36.881 -9.202 -42.682 -42.687
9 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
10 -33.455 -27.728 -33.455 -5.727 -40.422 3.507 1.000
0.000 -36.915 -9.187 -42.642 -42.644
10 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
11 -33.453 -27.714 -33.453 -5.739 -40.402 3.499 1.000
0.000 -36.903 -9.188 -42.641 -42.637
11 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
12 -33.434 -27.728 -33.434 -5.706 -40.384 3.460 1.000
0.000 -36.924 -9.196 -42.630 -42.626
12 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
13 -3.541 -11.722 -3.541 8.181 -18.227 -0.788 1.000
0.000 -19.015 -7.293 -10.833 -10.838
13 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
14 -1.574 -11.819 -1.574 10.244 -17.478 -1.557 1.000
0.000 -19.036 -7.217 -8.791 -8.805
14 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
15 -1.458 -11.842 -1.458 10.383 -17.433 -1.611 1.000
0.000 -19.044 -7.203 -8.661 -8.675
15 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
16 -0.110 -11.892 -0.110 11.782 -16.891 -2.219 1.000
0.000 -19.109 -7.217 -7.328 -7.339
16 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
17 0.544 -12.010 0.544 12.554 -16.738 -2.580 1.000
0.000 -19.318 -7.308 -6.764 -6.789
17 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
18 1.775 -12.207 1.775 13.982 -16.257 -3.287 1.000
0.000 -19.544 -7.336 -5.562 -5.656
18 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
19 2.322 -12.075 2.322 14.397 -15.875 -3.486 1.000
0.000 -19.360 -7.285 -4.963 -5.041
19 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
20 2.971 -12.421 2.971 15.392 -15.913 -4.086 1.000
0.000 -19.998 -7.577 -4.606 -4.638
20 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
21 3.128 -12.398 3.128 15.526 -15.873 -4.089 1.000
0.000 -19.962 -7.564 -4.436 -4.475
21 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
22 4.999 -14.567 4.999 19.566 -17.103 -5.895 1.000
0.000 -22.997 -8.431 -3.432 -3.584
22 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
23 5.989 -13.712 5.989 19.702 -15.627 -6.183 1.000
0.000 -21.810 -8.097 -2.108 -2.964
23 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
24 6.562 -16.088 6.562 22.651 -17.462 -7.705 1.000
0.000 -25.166 -9.078 -2.516 -2.840
24 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
25 6.582 -16.553 6.582 23.135 -18.056 -7.815 1.000
0.000 -25.870 -9.317 -2.735 -2.705
25 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
26 6.838 -16.683 6.838 23.521 -18.028 -8.010 1.000
0.000 -26.039 -9.356 -2.517 -2.680
26 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
27 6.924 -16.679 6.924 23.602 -18.056 -7.931 1.000
0.000 -25.986 -9.307 -2.384 -2.637
27 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
28 6.981 -16.268 6.981 23.249 -17.195 -8.301 1.000
0.000 -25.497 -9.228 -2.247 -2.519
28 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
29 6.983 -17.237 6.983 24.220 -18.707 -8.066 1.000
0.000 -26.773 -9.536 -2.553 -2.174
29 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
30 7.547 -18.142 7.547 25.688 -18.878 -9.271 1.000
0.000 -28.150 -10.008 -2.461 -2.109
30 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
31 8.194 -18.767 8.194 26.961 -19.018 -10.049 1.000
0.000 -29.067 -10.300 -2.106 -1.991
31 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
32 8.422 -19.243 8.422 27.665 -19.187 -10.582 1.000
0.000 -29.769 -10.526 -2.104 -1.409
32 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
33 8.470 -19.896 8.470 28.366 -19.871 17.702 1.000
0.000 -2.169 17.727 26.197 3.741
33 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
34 9.615 -20.987 9.615 30.602 -15.136 12.082 1.000
0.000 -3.054 17.933 27.548 21.955
34 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
35 9.790 -20.299 9.790 30.089 -15.102 12.159 1.000
0.000 -2.943 17.356 27.146 23.060
35 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
36 9.843 -20.615 9.843 30.459 -14.992 11.975 1.000
0.000 -3.016 17.599 27.442 23.922
36 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
37 10.413 -15.624 10.413 26.037 -11.073 8.450 1.000
0.000 -2.622 13.002 23.415 24.264
37 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
38 10.608 -19.879 10.608 30.487 -14.326 11.338 1.000
0.000 -2.987 16.892 27.500 24.830
38 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
39 11.251 -16.148 11.251 27.399 -11.193 8.530 1.000
0.000 -2.663 13.484 24.735 26.527
39 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
40 11.362 -15.698 11.362 27.061 -10.393 7.715 1.000
0.000 -2.678 13.020 24.383 26.701
40 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
41 12.193 -13.874 12.193 26.067 -8.720 6.191 1.000
0.000 -2.528 11.346 23.538 27.611
41 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
42 12.197 -15.932 12.197 28.129 -10.082 7.347 1.000
0.000 -2.735 13.197 25.394 27.808
42 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
43 12.636 -15.603 12.636 28.239 -10.047 7.337 1.000
0.000 -2.710 12.893 25.530 28.070
43 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
44 13.158 -15.631 13.158 28.789 -9.881 -15.616 1.000
0.000 -25.497 -9.866 3.292 28.415
44 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
E^0_gap 1.145
E^GW_gap 1.351
DeltaE^GW_gap 0.206
Calculating GW corrections for k-point number : 7
Use an extrapolar approximation to accelerate convergence
with respect to the number of bands included
with extrapolar energy: 0.4389E+02 [eV]
csigme : reading a single slice from file (slower but less memory required)
COHSEX calculation
Self-Consistent on Energies and Wavefunctions
Calculating <nk|Sigma|nk> at k = 0.000 0.500 0.000
bands n = from 1 to 44
calculation status ( 64 to be completed):
-P-0000 csigme : ik = 1 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 7 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.000000 number of imaginary
plasmonpole frequencies = 531871 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002857
omega twiddle min location = 376 166 1
-P-0000 csigme : ik = 2 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 3 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 4 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 5 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 6 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 7 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 8 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 9 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 10 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 11 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 12 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 13 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 14 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 15 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 16 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 1 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 543455 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002829
omega twiddle min location = 315 4 1
-P-0000 csigme : ik = 17 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 18 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 19 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 20 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 21 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 22 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 23 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 24 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 25 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 26 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 27 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 28 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 29 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 30 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 31 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 32 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 33 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 34 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 35 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 36 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 37 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 38 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 39 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 40 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 41 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 42 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 43 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 44 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 45 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 46 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 47 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 48 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 49 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 21 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.500000 number of imaginary
plasmonpole frequencies = 531066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07571786
omega twiddle min location = 1045 5 1
-P-0000 csigme : ik = 50 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 51 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 52 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 53 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 54 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 55 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 56 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 57 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 58 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 59 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 60 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 61 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 62 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 63 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 64 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 15 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 541282 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02476784
omega twiddle min location = 316 97 1
csigme : finished the k point loop
k = 0.000 0.500 0.000
Band E_lda <Vxclda> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z
dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -61.122 -28.122 -61.122 -33.000 -47.066 9.285 1.000
0.000 -37.781 -9.659 -70.781 -70.793
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
2 -61.115 -28.110 -61.115 -33.005 -47.054 9.274 1.000
0.000 -37.780 -9.670 -70.785 -70.786
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
3 -61.109 -28.098 -61.109 -33.011 -47.043 9.262 1.000
0.000 -37.781 -9.682 -70.792 -70.782
3 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
4 -33.523 -27.656 -33.523 -5.867 -40.436 3.584 1.000
0.000 -36.853 -9.196 -42.719 -42.727
4 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
5 -33.519 -27.659 -33.519 -5.860 -40.400 3.547 1.000
0.000 -36.854 -9.195 -42.714 -42.723
5 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
6 -33.515 -27.671 -33.515 -5.845 -40.374 3.517 1.000
0.000 -36.857 -9.186 -42.701 -42.717
6 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
7 -33.509 -27.692 -33.509 -5.817 -40.414 3.520 1.000
0.000 -36.894 -9.202 -42.711 -42.714
7 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
8 -33.490 -27.680 -33.490 -5.809 -40.399 3.498 1.000
0.000 -36.901 -9.220 -42.710 -42.701
8 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
9 -33.478 -27.716 -33.478 -5.763 -40.414 3.510 1.000
0.000 -36.905 -9.189 -42.667 -42.673
9 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
10 -33.456 -27.748 -33.456 -5.708 -40.448 3.518 1.000
0.000 -36.930 -9.182 -42.638 -42.652
10 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
11 -33.453 -27.721 -33.453 -5.733 -40.404 3.480 1.000
0.000 -36.924 -9.203 -42.656 -42.639
11 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
12 -33.435 -27.758 -33.435 -5.676 -40.426 3.478 1.000
0.000 -36.948 -9.190 -42.625 -42.622
12 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
13 -3.242 -11.717 -3.242 8.475 -18.095 -0.873 1.000
0.000 -18.968 -7.250 -10.493 -10.496
13 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
14 -2.624 -11.780 -2.624 9.156 -17.875 -1.201 1.000
0.000 -19.076 -7.296 -9.920 -9.934
14 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
15 -0.267 -12.042 -0.267 11.775 -17.179 -2.106 1.000
0.000 -19.285 -7.244 -7.511 -7.530
15 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
16 -0.199 -11.944 -0.199 11.744 -17.063 -2.096 1.000
0.000 -19.159 -7.215 -7.414 -7.426
16 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
17 0.184 -11.845 0.184 12.029 -16.651 -2.371 1.000
0.000 -19.022 -7.177 -6.993 -7.013
17 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
18 1.234 -12.057 1.234 13.291 -16.322 -3.073 1.000
0.000 -19.395 -7.338 -6.104 -6.105
18 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
19 2.772 -12.082 2.772 14.855 -15.640 -3.795 1.000
0.000 -19.436 -7.353 -4.581 -4.705
19 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
20 3.375 -12.554 3.375 15.929 -15.875 -4.390 1.000
0.000 -20.266 -7.712 -4.337 -4.399
20 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
21 4.616 -12.246 4.616 16.862 -14.985 -4.680 1.000
0.000 -19.666 -7.420 -2.804 -3.549
21 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
22 4.843 -14.167 4.843 19.010 -16.317 -6.120 1.000
0.000 -22.436 -8.269 -3.426 -3.530
22 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
23 4.871 -12.533 4.871 17.404 -15.068 -5.019 1.000
0.000 -20.088 -7.555 -2.684 -3.058
23 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
24 4.928 -14.267 4.928 19.195 -16.904 -5.643 1.000
0.000 -22.547 -8.280 -3.352 -3.027
24 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
25 6.285 -16.331 6.285 22.616 -18.184 -7.301 1.000
0.000 -25.485 -9.155 -2.869 -2.962
25 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
26 6.691 -16.553 6.691 23.244 -18.341 -7.417 1.000
0.000 -25.758 -9.204 -2.514 -2.892
26 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
27 6.880 -17.532 6.880 24.411 -18.660 -8.627 1.000
0.000 -27.287 -9.756 -2.876 -2.681
27 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
28 7.095 -18.056 7.095 25.152 -19.102 -8.939 1.000
0.000 -28.041 -9.985 -2.889 -2.576
28 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
29 7.670 -18.906 7.670 26.576 -19.362 -9.940 1.000
0.000 -29.302 -10.397 -2.727 -2.537
29 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
30 7.732 -18.821 7.732 26.554 -19.460 -9.637 1.000
0.000 -29.097 -10.275 -2.543 -2.428
30 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
31 8.173 -19.547 8.173 27.720 -19.729 -10.435 1.000
0.000 -30.164 -10.617 -2.444 -2.225
31 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
32 8.451 -18.735 8.451 27.187 -18.656 -10.455 1.000
0.000 -29.111 -10.376 -1.924 -1.903
32 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
33 8.685 -20.119 8.685 28.804 -20.126 17.967 1.000
0.000 -2.158 17.961 26.646 4.199
33 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
34 9.348 -19.317 9.348 28.665 -14.149 11.242 1.000
0.000 -2.908 16.410 25.758 20.968
34 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
35 9.595 -20.731 9.595 30.327 -15.060 12.035 1.000
0.000 -3.025 17.706 27.302 22.195
35 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
36 9.814 -20.466 9.814 30.280 -14.973 11.989 1.000
0.000 -2.984 17.482 27.296 24.160
36 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
37 10.491 -21.402 10.491 31.893 -15.393 12.267 1.000
0.000 -3.126 18.276 28.766 25.553
37 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
38 10.999 -17.842 10.999 28.841 -12.230 9.369 1.000
0.000 -2.861 14.981 25.980 25.824
38 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
39 11.128 -13.130 11.128 24.259 -8.807 6.351 1.000
0.000 -2.457 10.674 21.802 25.875
39 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
40 11.415 -18.876 11.415 30.290 -13.316 10.413 1.000
0.000 -2.903 15.972 27.387 26.365
40 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
41 12.675 -15.438 12.675 28.112 -9.875 7.177 1.000
0.000 -2.698 12.740 25.415 27.372
41 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
42 12.864 -11.895 12.864 24.759 -7.034 4.723 1.000
0.000 -2.312 9.583 22.448 28.272
42 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
43 13.249 -14.658 13.249 27.906 -9.008 6.347 1.000
0.000 -2.660 11.997 25.246 28.748
43 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
44 13.305 -14.435 13.305 27.739 -8.720 -15.150 1.000
0.000 -23.870 -9.435 3.870 28.987
44 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
E^0_gap 0.663
E^GW_gap -0.888
DeltaE^GW_gap -1.551
Calculating GW corrections for k-point number : 8
Use an extrapolar approximation to accelerate convergence
with respect to the number of bands included
with extrapolar energy: 0.4389E+02 [eV]
csigme : reading a single slice from file (slower but less memory required)
COHSEX calculation
Self-Consistent on Energies and Wavefunctions
Calculating <nk|Sigma|nk> at k = 0.000 0.000 0.250
bands n = from 1 to 44
calculation status ( 64 to be completed):
-P-0000 csigme : ik = 1 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 2 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 3 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 4 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 5 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 6 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 7 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 8 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 9 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 10 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 11 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 12 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 13 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 14 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 15 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 16 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 17 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 1 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 543455 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002829
omega twiddle min location = 315 4 1
-P-0000 csigme : ik = 18 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 15 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 541282 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02476784
omega twiddle min location = 316 97 1
-P-0000 csigme : ik = 19 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 20 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 21 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 22 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 23 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 24 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 25 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 26 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 27 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 28 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 29 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 30 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 31 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 32 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 33 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 34 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 35 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 36 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 37 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 38 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 39 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 40 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 41 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 42 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 43 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 44 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 45 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 46 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 47 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 7 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.000000 number of imaginary
plasmonpole frequencies = 531871 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002857
omega twiddle min location = 376 166 1
-P-0000 csigme : ik = 48 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 21 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.500000 number of imaginary
plasmonpole frequencies = 531066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07571786
omega twiddle min location = 1045 5 1
-P-0000 csigme : ik = 49 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 50 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 51 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 52 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 53 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 54 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 55 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 56 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 57 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 58 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 59 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 60 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 61 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 62 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 63 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 64 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
csigme : finished the k point loop
k = 0.000 0.000 0.250
Band E_lda <Vxclda> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z
dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -61.115 -28.124 -61.115 -32.991 -47.095 9.297 1.000
0.000 -37.798 -9.674 -70.789 -70.789
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
2 -61.114 -28.134 -61.114 -32.980 -47.104 9.305 1.000
0.000 -37.799 -9.665 -70.779 -70.789
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
3 -61.106 -28.095 -61.106 -33.011 -47.062 9.284 1.000
0.000 -37.778 -9.682 -70.789 -70.781
3 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
4 -33.518 -27.703 -33.518 -5.816 -40.439 3.556 1.000
0.000 -36.884 -9.181 -42.699 -42.720
4 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
5 -33.516 -27.700 -33.516 -5.815 -40.507 3.626 1.000
0.000 -36.882 -9.181 -42.697 -42.703
5 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
6 -33.508 -27.717 -33.508 -5.791 -40.446 3.548 1.000
0.000 -36.898 -9.181 -42.689 -42.702
6 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
7 -33.505 -27.703 -33.505 -5.802 -40.479 3.565 1.000
0.000 -36.914 -9.211 -42.716 -42.699
7 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
8 -33.484 -27.742 -33.484 -5.743 -40.438 3.518 1.000
0.000 -36.921 -9.179 -42.663 -42.675
8 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
9 -33.483 -27.731 -33.483 -5.752 -40.481 3.568 1.000
0.000 -36.912 -9.181 -42.664 -42.665
9 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
10 -33.467 -27.740 -33.467 -5.726 -40.449 3.499 1.000
0.000 -36.949 -9.209 -42.676 -42.663
10 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
11 -33.448 -27.767 -33.448 -5.681 -40.475 3.532 1.000
0.000 -36.944 -9.177 -42.625 -42.656
11 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
12 -33.442 -27.769 -33.442 -5.673 -40.442 3.459 1.000
0.000 -36.983 -9.214 -42.656 -42.628
12 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
13 -5.051 -11.663 -5.051 6.612 -18.813 -0.248 1.000
0.000 -19.060 -7.397 -12.449 -12.449
13 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
14 -3.318 -11.738 -3.318 8.420 -18.150 -0.889 1.000
0.000 -19.039 -7.301 -10.619 -10.621
14 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
15 -0.337 -12.042 -0.337 11.704 -17.214 -2.088 1.000
0.000 -19.302 -7.260 -7.597 -7.619
15 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
16 2.723 -12.682 2.723 15.404 -16.310 -3.839 1.000
0.000 -20.149 -7.467 -4.745 -4.776
16 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
17 3.196 -13.185 3.196 16.381 -16.788 -4.090 1.000
0.000 -20.878 -7.693 -4.497 -4.578
17 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
18 3.217 -12.756 3.217 15.972 -16.203 -4.058 1.000
0.000 -20.261 -7.505 -4.288 -4.348
18 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
19 3.472 -12.417 3.472 15.889 -15.775 -4.058 1.000
0.000 -19.833 -7.416 -3.943 -4.028
19 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
20 3.825 -13.112 3.825 16.936 -16.311 -4.510 1.000
0.000 -20.821 -7.710 -3.885 -3.873
20 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
21 4.088 -12.201 4.088 16.290 -15.070 -4.507 1.000
0.000 -19.577 -7.376 -3.287 -3.616
21 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
22 4.555 -13.681 4.555 18.236 -16.330 -5.355 1.000
0.000 -21.685 -8.004 -3.449 -3.490
22 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
23 4.782 -14.171 4.782 18.953 -16.959 -5.444 1.000
0.000 -22.403 -8.233 -3.450 -3.459
23 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
24 4.846 -13.382 4.846 18.228 -15.930 -5.275 1.000
0.000 -21.205 -7.823 -2.977 -3.448
24 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
25 6.452 -15.071 6.452 21.523 -16.734 -7.003 1.000
0.000 -23.738 -8.666 -2.215 -3.239
25 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
26 6.485 -14.632 6.485 21.116 -16.024 -7.182 1.000
0.000 -23.206 -8.575 -2.090 -2.694
26 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
27 6.564 -14.257 6.564 20.821 -15.845 -6.808 1.000
0.000 -22.653 -8.396 -1.832 -2.249
27 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
28 6.580 -16.801 6.580 23.381 -18.379 -7.744 1.000
0.000 -26.123 -9.322 -2.741 -2.187
28 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
29 6.599 -12.118 6.599 18.718 -13.879 -5.747 1.000
0.000 -19.626 -7.508 -0.908 -2.014
29 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
30 6.686 -16.043 6.686 22.729 -17.472 -7.636 1.000
0.000 -25.108 -9.064 -2.378 -1.871
30 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
31 6.718 -16.522 6.718 23.240 -17.153 -8.817 1.000
0.000 -25.970 -9.447 -2.730 -1.276
31 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
32 7.487 -16.895 7.487 24.382 -17.880 -8.382 1.000
0.000 -26.262 -9.368 -1.881 -0.905
32 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
33 8.846 -21.008 8.846 29.854 -21.219 19.104 1.000
0.000 -2.115 18.893 27.739 3.161
33 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
34 10.434 -21.533 10.434 31.967 -14.600 11.325 1.000
0.000 -3.275 18.258 28.692 25.326
34 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
35 10.619 -20.341 10.619 30.959 -14.658 11.653 1.000
0.000 -3.005 17.336 27.954 26.926
35 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
36 10.651 -20.613 10.651 31.264 -15.311 12.313 1.000
0.000 -2.998 17.615 28.266 27.405
36 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
37 10.894 -20.475 10.894 31.370 -14.545 11.472 1.000
0.000 -3.073 17.402 28.296 27.453
37 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
38 11.014 -18.787 11.014 29.801 -13.267 10.370 1.000
0.000 -2.896 15.891 26.905 27.478
38 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
39 11.084 -20.253 11.084 31.337 -14.491 11.440 1.000
0.000 -3.050 17.203 28.286 28.306
39 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
40 11.163 -18.337 11.163 29.500 -12.626 9.720 1.000
0.000 -2.906 15.430 26.594 28.351
40 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
41 11.411 -19.059 11.411 30.471 -12.469 9.358 1.000
0.000 -3.111 15.949 27.360 28.389
41 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
42 11.731 -20.095 11.731 31.826 -13.972 10.844 1.000
0.000 -3.128 16.967 28.698 28.506
42 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
43 11.765 -17.607 11.765 29.372 -11.960 9.099 1.000
0.000 -2.861 14.746 26.511 28.710
43 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
44 12.096 -14.642 12.096 26.738 -9.668 -14.338 1.000
0.000 -24.005 -9.363 2.732 28.826
44 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
E^0_gap 1.588
E^GW_gap 0.953
DeltaE^GW_gap -0.636
Calculating GW corrections for k-point number : 9
Use an extrapolar approximation to accelerate convergence
with respect to the number of bands included
with extrapolar energy: 0.4389E+02 [eV]
csigme : reading a single slice from file (slower but less memory required)
COHSEX calculation
Self-Consistent on Energies and Wavefunctions
Calculating <nk|Sigma|nk> at k = 0.250 0.000 0.250
bands n = from 1 to 44
calculation status ( 64 to be completed):
-P-0000 csigme : ik = 1 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 2 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 3 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 4 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 5 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 6 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 7 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 8 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 9 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 10 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 11 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 12 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 13 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 14 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 15 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 16 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 17 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 18 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 19 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 1 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 543455 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002829
omega twiddle min location = 315 4 1
-P-0000 csigme : ik = 20 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 21 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 22 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 23 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 24 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 25 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 15 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 541282 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02476784
omega twiddle min location = 316 97 1
-P-0000 csigme : ik = 26 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 27 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 28 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 29 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 30 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 31 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 32 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 33 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 34 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 35 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 36 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 21 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.500000 number of imaginary
plasmonpole frequencies = 531066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07571786
omega twiddle min location = 1045 5 1
-P-0000 csigme : ik = 37 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 38 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 39 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 40 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 41 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 42 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 7 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.000000 number of imaginary
plasmonpole frequencies = 531871 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002857
omega twiddle min location = 376 166 1
-P-0000 csigme : ik = 43 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 44 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 45 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 46 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 47 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 48 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 49 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 50 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 51 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 52 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 53 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 54 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 55 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 56 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 57 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 58 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 59 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 60 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 61 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 62 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 63 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 64 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
csigme : finished the k point loop
k = 0.250 0.000 0.250
Band E_lda <Vxclda> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z
dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -61.115 -28.119 -61.115 -32.996 -47.083 9.294 1.000
0.000 -37.789 -9.670 -70.784 -70.786
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
2 -61.107 -28.120 -61.107 -32.986 -47.085 9.295 1.000
0.000 -37.790 -9.670 -70.776 -70.783
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
3 -61.096 -28.107 -61.096 -32.990 -47.069 9.287 1.000
0.000 -37.782 -9.675 -70.771 -70.767
3 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
4 -33.520 -27.685 -33.520 -5.835 -40.432 3.557 1.000
0.000 -36.875 -9.190 -42.710 -42.730
4 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
5 -33.519 -27.688 -33.519 -5.831 -40.466 3.586 1.000
0.000 -36.880 -9.192 -42.712 -42.721
5 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
6 -33.510 -27.701 -33.510 -5.809 -40.447 3.540 1.000
0.000 -36.907 -9.206 -42.716 -42.715
6 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
7 -33.507 -27.698 -33.507 -5.808 -40.447 3.543 1.000
0.000 -36.904 -9.206 -42.713 -42.707
7 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
8 -33.491 -27.725 -33.491 -5.766 -40.439 3.517 1.000
0.000 -36.922 -9.197 -42.688 -42.691
8 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
9 -33.472 -27.736 -33.472 -5.736 -40.452 3.530 1.000
0.000 -36.922 -9.187 -42.659 -42.670
9 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
10 -33.471 -27.730 -33.471 -5.741 -40.440 3.512 1.000
0.000 -36.928 -9.198 -42.669 -42.665
10 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
11 -33.443 -27.769 -33.443 -5.673 -40.465 3.498 1.000
0.000 -36.966 -9.197 -42.640 -42.639
11 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
12 -33.441 -27.762 -33.441 -5.679 -40.437 3.473 1.000
0.000 -36.964 -9.202 -42.643 -42.633
12 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
13 -4.449 -11.685 -4.449 7.236 -18.578 -0.464 1.000
0.000 -19.042 -7.356 -11.806 -11.811
13 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
14 -2.780 -11.754 -2.780 8.974 -17.927 -1.092 1.000
0.000 -19.019 -7.266 -10.046 -10.054
14 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
15 -0.286 -11.982 -0.286 11.696 -17.099 -2.111 1.000
0.000 -19.210 -7.228 -7.514 -7.543
15 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
16 0.482 -12.071 0.482 12.553 -16.865 -2.472 1.000
0.000 -19.337 -7.265 -6.783 -6.809
16 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
17 1.450 -12.154 1.450 13.604 -16.407 -3.055 1.000
0.000 -19.463 -7.309 -5.859 -5.885
17 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
18 2.371 -12.542 2.371 14.913 -16.413 -3.605 1.000
0.000 -20.018 -7.475 -5.104 -5.184
18 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
19 3.263 -12.545 3.263 15.808 -15.941 -4.082 1.000
0.000 -20.023 -7.478 -4.215 -4.339
19 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
20 3.760 -12.709 3.760 16.469 -15.844 -4.435 1.000
0.000 -20.279 -7.570 -3.810 -3.926
20 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
21 4.021 -13.021 4.021 17.042 -16.054 -4.712 1.000
0.000 -20.766 -7.745 -3.724 -3.847
21 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
22 5.180 -13.200 5.180 18.380 -15.611 -5.452 1.000
0.000 -21.064 -7.863 -2.684 -3.367
22 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
23 5.609 -13.894 5.609 19.503 -15.972 -6.103 1.000
0.000 -22.075 -8.181 -2.572 -3.042
23 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
24 5.936 -14.596 5.936 20.531 -16.330 -6.746 1.000
0.000 -23.076 -8.480 -2.544 -2.851
24 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
25 6.088 -14.957 6.088 21.045 -16.850 -6.685 1.000
0.000 -23.535 -8.578 -2.490 -2.597
25 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
26 6.448 -14.981 6.448 21.428 -16.679 -6.932 1.000
0.000 -23.611 -8.631 -2.183 -2.498
26 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
27 6.575 -15.663 6.575 22.238 -16.938 -7.683 1.000
0.000 -24.621 -8.957 -2.382 -2.373
27 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
28 6.711 -15.865 6.711 22.576 -17.321 -7.538 1.000
0.000 -24.859 -8.994 -2.283 -2.301
28 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
29 6.865 -16.039 6.865 22.904 -17.116 -8.078 1.000
0.000 -25.194 -9.155 -2.290 -2.081
29 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
30 7.167 -16.865 7.167 24.032 -17.852 -8.489 1.000
0.000 -26.341 -9.476 -2.309 -1.898
30 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
31 7.272 -17.370 7.272 24.642 -18.391 -8.609 1.000
0.000 -27.000 -9.630 -2.358 -1.856
31 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
32 8.078 -18.616 8.078 26.694 -19.103 -9.651 1.000
0.000 -28.754 -10.138 -2.060 -1.655
32 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
33 8.576 -20.090 8.576 28.666 -20.465 18.386 1.000
0.000 -2.079 18.011 26.587 2.771
33 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
34 9.787 -19.838 9.787 29.624 -14.156 11.155 1.000
0.000 -3.001 16.837 26.624 23.616
34 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
35 10.040 -19.561 10.040 29.601 -14.444 11.517 1.000
0.000 -2.927 16.633 26.674 24.803
35 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
36 10.111 -20.687 10.111 30.798 -15.338 12.341 1.000
0.000 -2.997 17.691 27.802 25.149
36 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
37 10.342 -19.688 10.342 30.029 -14.009 11.015 1.000
0.000 -2.994 16.694 27.035 26.016
37 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
38 10.540 -18.440 10.540 28.980 -13.101 10.236 1.000
0.000 -2.864 15.575 26.116 26.137
38 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
39 10.733 -18.998 10.733 29.731 -13.468 10.531 1.000
0.000 -2.936 16.062 26.795 27.066
39 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
40 11.526 -18.577 11.526 30.104 -12.983 10.075 1.000
0.000 -2.907 15.670 27.197 27.654
40 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
41 11.631 -17.052 11.631 28.682 -11.410 8.599 1.000
0.000 -2.811 14.241 25.871 28.085
41 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
42 12.020 -17.730 12.020 29.750 -12.080 9.220 1.000
0.000 -2.860 14.870 26.890 28.132
42 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
43 12.338 -16.833 12.338 29.171 -10.914 8.059 1.000
0.000 -2.855 13.978 26.316 28.715
43 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
44 12.457 -16.063 12.457 28.520 -10.198 -16.090 1.000
0.000 -26.288 -10.224 2.233 28.920
44 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
E^0_gap 1.211
E^GW_gap 0.037
DeltaE^GW_gap -1.174
Calculating GW corrections for k-point number : 10
Use an extrapolar approximation to accelerate convergence
with respect to the number of bands included
with extrapolar energy: 0.4389E+02 [eV]
csigme : reading a single slice from file (slower but less memory required)
COHSEX calculation
Self-Consistent on Energies and Wavefunctions
Calculating <nk|Sigma|nk> at k = 0.500 0.000 0.250
bands n = from 1 to 44
calculation status ( 64 to be completed):
-P-0000 csigme : ik = 1 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 2 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 3 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 4 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 5 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 6 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 7 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 8 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 9 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 10 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 11 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 12 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 13 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 14 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 15 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 16 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 17 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 18 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 19 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 20 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 21 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 22 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 23 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 24 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 25 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 26 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 27 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 1 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 543455 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002829
omega twiddle min location = 315 4 1
-P-0000 csigme : ik = 28 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 21 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.500000 number of imaginary
plasmonpole frequencies = 531066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07571786
omega twiddle min location = 1045 5 1
-P-0000 csigme : ik = 29 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 15 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 541282 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02476784
omega twiddle min location = 316 97 1
-P-0000 csigme : ik = 30 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 7 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.000000 number of imaginary
plasmonpole frequencies = 531871 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002857
omega twiddle min location = 376 166 1
-P-0000 csigme : ik = 31 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 32 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 33 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 34 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 35 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 36 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 37 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 38 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 39 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 40 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 41 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 42 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 43 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 44 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 45 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 46 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 47 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 48 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 49 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 50 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 51 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 52 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 53 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 54 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 55 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 56 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 57 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 58 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 59 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 60 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 61 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 62 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 63 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 64 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
csigme : finished the k point loop
k = 0.500 0.000 0.250
Band E_lda <Vxclda> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z
dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -61.126 -28.116 -61.126 -33.010 -47.061 9.279 1.000
0.000 -37.782 -9.666 -70.792 -70.803
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
2 -61.122 -28.110 -61.122 -33.012 -47.054 9.275 1.000
0.000 -37.779 -9.669 -70.791 -70.792
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
3 -61.117 -28.103 -61.117 -33.014 -47.047 9.270 1.000
0.000 -37.777 -9.674 -70.791 -70.782
3 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
4 -33.524 -27.643 -33.524 -5.880 -40.375 3.536 1.000
0.000 -36.839 -9.196 -42.720 -42.729
4 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
5 -33.522 -27.663 -33.522 -5.858 -40.438 3.581 1.000
0.000 -36.857 -9.194 -42.716 -42.727
5 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
6 -33.513 -27.676 -33.513 -5.837 -40.407 3.526 1.000
0.000 -36.881 -9.205 -42.718 -42.719
6 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
7 -33.507 -27.679 -33.507 -5.828 -40.403 3.523 1.000
0.000 -36.881 -9.201 -42.709 -42.713
7 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
8 -33.494 -27.683 -33.494 -5.810 -40.382 3.495 1.000
0.000 -36.887 -9.204 -42.697 -42.703
8 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
9 -33.473 -27.717 -33.473 -5.755 -40.428 3.519 1.000
0.000 -36.909 -9.192 -42.664 -42.674
9 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
10 -33.468 -27.719 -33.468 -5.749 -40.417 3.492 1.000
0.000 -36.925 -9.206 -42.674 -42.668
10 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
11 -33.441 -27.744 -33.441 -5.697 -40.422 3.486 1.000
0.000 -36.936 -9.192 -42.633 -42.628
11 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
12 -33.439 -27.750 -33.439 -5.689 -40.422 3.480 1.000
0.000 -36.942 -9.192 -42.631 -42.626
12 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
13 -3.058 -11.721 -3.058 8.663 -18.015 -0.942 1.000
0.000 -18.957 -7.236 -10.294 -10.297
13 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
14 -2.459 -11.782 -2.459 9.323 -17.795 -1.263 1.000
0.000 -19.058 -7.276 -9.735 -9.743
14 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
15 -1.291 -11.809 -1.291 10.517 -17.377 -1.649 1.000
0.000 -19.025 -7.216 -8.508 -8.519
15 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
16 -0.698 -11.923 -0.698 11.225 -17.195 -2.000 1.000
0.000 -19.195 -7.273 -7.971 -7.981
16 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
17 1.346 -12.402 1.346 13.748 -16.790 -3.041 1.000
0.000 -19.830 -7.429 -6.083 -6.120
17 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
18 1.403 -12.091 1.403 13.494 -16.354 -2.988 1.000
0.000 -19.343 -7.251 -5.849 -5.886
18 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
19 3.111 -12.107 3.111 15.218 -15.492 -3.951 1.000
0.000 -19.442 -7.335 -4.224 -4.373
19 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
20 3.652 -12.368 3.652 16.020 -15.603 -4.263 1.000
0.000 -19.866 -7.498 -3.845 -3.939
20 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
21 3.741 -12.637 3.741 16.378 -15.650 -4.554 1.000
0.000 -20.204 -7.567 -3.826 -3.825
21 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
22 4.061 -12.703 4.061 16.763 -15.640 -4.803 1.000
0.000 -20.443 -7.740 -3.680 -3.734
22 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
23 5.787 -15.056 5.787 20.843 -17.065 -6.612 1.000
0.000 -23.677 -8.621 -2.834 -3.076
23 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
24 5.970 -15.060 5.970 21.029 -17.039 -6.624 1.000
0.000 -23.663 -8.603 -2.634 -3.016
24 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
25 6.012 -15.135 6.012 21.147 -17.126 -6.687 1.000
0.000 -23.813 -8.678 -2.667 -2.927
25 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
26 6.313 -14.761 6.313 21.074 -16.292 -7.044 1.000
0.000 -23.336 -8.575 -2.262 -2.919
26 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
27 6.835 -17.617 6.835 24.452 -18.813 -8.587 1.000
0.000 -27.400 -9.783 -2.948 -2.768
27 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
28 7.086 -17.940 7.086 25.026 -19.009 -8.861 1.000
0.000 -27.870 -9.930 -2.845 -2.633
28 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
29 7.562 -18.282 7.562 25.845 -18.941 -9.432 1.000
0.000 -28.373 -10.091 -2.528 -2.513
29 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
30 7.766 -17.516 7.766 25.282 -18.227 -8.980 1.000
0.000 -27.207 -9.691 -1.925 -2.307
30 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
31 7.803 -18.890 7.803 26.693 -19.287 -9.984 1.000
0.000 -29.271 -10.381 -2.578 -2.203
31 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
32 8.424 -19.412 8.424 27.836 -19.418 -10.612 1.000
0.000 -30.030 -10.618 -2.194 -1.216
32 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
33 8.854 -20.100 8.854 28.954 -20.146 18.004 1.000
0.000 -2.142 17.958 26.812 4.684
33 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
34 9.462 -20.050 9.462 29.512 -14.611 11.633 1.000
0.000 -2.978 17.072 26.534 22.733
34 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
35 9.660 -20.558 9.660 30.218 -14.953 11.945 1.000
0.000 -3.008 17.550 27.210 23.484
35 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
36 9.990 -20.231 9.990 30.221 -14.836 11.871 1.000
0.000 -2.965 17.265 27.256 24.994
36 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
37 10.399 -20.931 10.399 31.330 -15.021 11.934 1.000
0.000 -3.086 17.845 28.243 25.626
37 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
38 10.547 -17.796 10.547 28.342 -12.891 10.114 1.000
0.000 -2.777 15.019 25.565 25.862
38 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
39 11.283 -17.303 11.283 28.586 -11.678 8.860 1.000
0.000 -2.818 14.485 25.768 27.033
39 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
40 11.366 -18.399 11.366 29.765 -12.998 10.135 1.000
0.000 -2.863 15.536 26.903 27.306
40 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
41 11.946 -15.362 11.946 27.308 -10.057 7.418 1.000
0.000 -2.639 12.723 24.669 27.664
41 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
42 12.981 -15.979 12.981 28.961 -10.361 7.630 1.000
0.000 -2.730 13.249 26.230 27.976
42 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
43 13.053 -13.856 13.053 26.908 -8.500 5.935 1.000
0.000 -2.565 11.291 24.343 28.302
43 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
44 13.411 -13.636 13.411 27.047 -8.165 -14.448 1.000
0.000 -22.612 -8.977 4.434 28.900
44 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
E^0_gap 0.608
E^GW_gap -0.278
DeltaE^GW_gap -0.886
Calculating GW corrections for k-point number : 11
Use an extrapolar approximation to accelerate convergence
with respect to the number of bands included
with extrapolar energy: 0.4389E+02 [eV]
csigme : reading a single slice from file (slower but less memory required)
COHSEX calculation
Self-Consistent on Energies and Wavefunctions
Calculating <nk|Sigma|nk> at k = 0.000 0.250 0.250
bands n = from 1 to 44
calculation status ( 64 to be completed):
-P-0000 csigme : ik = 1 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 2 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 3 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 4 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 5 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 6 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 7 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 8 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 9 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 10 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 11 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 12 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 13 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 14 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 15 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 16 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 17 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 18 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 19 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 20 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 21 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 22 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 23 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 24 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 25 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 26 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 27 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 28 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 29 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 30 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 31 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 1 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 543455 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002829
omega twiddle min location = 315 4 1
-P-0000 csigme : ik = 32 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 21 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.500000 number of imaginary
plasmonpole frequencies = 531066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07571786
omega twiddle min location = 1045 5 1
-P-0000 csigme : ik = 33 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 7 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.000000 number of imaginary
plasmonpole frequencies = 531871 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002857
omega twiddle min location = 376 166 1
-P-0000 csigme : ik = 34 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 15 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 541282 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02476784
omega twiddle min location = 316 97 1
-P-0000 csigme : ik = 35 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 36 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 37 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 38 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 39 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 40 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 41 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 42 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 43 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 44 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 45 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 46 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 47 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 48 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 49 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 50 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 51 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 52 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 53 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 54 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 55 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 56 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 57 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 58 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 59 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 60 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 61 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 62 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 63 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 64 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
csigme : finished the k point loop
k = 0.000 0.250 0.250
Band E_lda <Vxclda> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z
dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -61.115 -28.119 -61.115 -32.996 -47.082 9.293 1.000
0.000 -37.789 -9.670 -70.785 -70.786
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
2 -61.107 -28.120 -61.107 -32.986 -47.085 9.294 1.000
0.000 -37.791 -9.671 -70.777 -70.784
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
3 -61.096 -28.107 -61.096 -32.990 -47.068 9.286 1.000
0.000 -37.783 -9.676 -70.772 -70.768
3 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
4 -33.520 -27.685 -33.520 -5.835 -40.432 3.557 1.000
0.000 -36.874 -9.189 -42.709 -42.729
4 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
5 -33.519 -27.688 -33.519 -5.831 -40.466 3.586 1.000
0.000 -36.880 -9.192 -42.711 -42.720
5 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
6 -33.510 -27.701 -33.510 -5.809 -40.448 3.541 1.000
0.000 -36.907 -9.206 -42.716 -42.715
6 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
7 -33.507 -27.699 -33.507 -5.808 -40.447 3.544 1.000
0.000 -36.904 -9.205 -42.712 -42.706
7 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
8 -33.491 -27.725 -33.491 -5.766 -40.439 3.518 1.000
0.000 -36.921 -9.196 -42.688 -42.690
8 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
9 -33.472 -27.736 -33.472 -5.736 -40.452 3.530 1.000
0.000 -36.922 -9.186 -42.658 -42.670
9 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
10 -33.471 -27.730 -33.471 -5.741 -40.439 3.512 1.000
0.000 -36.928 -9.198 -42.668 -42.665
10 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
11 -33.443 -27.769 -33.443 -5.673 -40.465 3.499 1.000
0.000 -36.966 -9.197 -42.640 -42.639
11 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
12 -33.441 -27.762 -33.441 -5.679 -40.437 3.473 1.000
0.000 -36.964 -9.201 -42.642 -42.632
12 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
13 -4.449 -11.685 -4.449 7.236 -18.578 -0.464 1.000
0.000 -19.042 -7.357 -11.806 -11.812
13 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
14 -2.780 -11.754 -2.780 8.974 -17.927 -1.092 1.000
0.000 -19.019 -7.266 -10.046 -10.054
14 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
15 -0.286 -11.982 -0.286 11.696 -17.099 -2.111 1.000
0.000 -19.210 -7.228 -7.514 -7.542
15 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
16 0.482 -12.071 0.482 12.553 -16.865 -2.472 1.000
0.000 -19.337 -7.266 -6.783 -6.809
16 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
17 1.450 -12.154 1.450 13.604 -16.407 -3.055 1.000
0.000 -19.463 -7.309 -5.859 -5.885
17 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
18 2.371 -12.542 2.371 14.913 -16.413 -3.605 1.000
0.000 -20.018 -7.475 -5.104 -5.184
18 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
19 3.263 -12.545 3.263 15.808 -15.941 -4.082 1.000
0.000 -20.023 -7.478 -4.215 -4.339
19 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
20 3.760 -12.709 3.760 16.469 -15.844 -4.435 1.000
0.000 -20.279 -7.570 -3.810 -3.926
20 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
21 4.021 -13.021 4.021 17.042 -16.055 -4.712 1.000
0.000 -20.767 -7.746 -3.725 -3.847
21 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
22 5.180 -13.201 5.180 18.380 -15.612 -5.452 1.000
0.000 -21.064 -7.864 -2.684 -3.367
22 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
23 5.609 -13.894 5.609 19.503 -15.972 -6.102 1.000
0.000 -22.075 -8.180 -2.572 -3.041
23 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
24 5.936 -14.596 5.936 20.531 -16.331 -6.745 1.000
0.000 -23.075 -8.480 -2.544 -2.851
24 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
25 6.088 -14.957 6.088 21.045 -16.851 -6.685 1.000
0.000 -23.536 -8.579 -2.491 -2.597
25 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
26 6.448 -14.981 6.448 21.428 -16.679 -6.932 1.000
0.000 -23.612 -8.631 -2.183 -2.498
26 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
27 6.575 -15.663 6.575 22.238 -16.938 -7.680 1.000
0.000 -24.619 -8.956 -2.381 -2.373
27 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
28 6.711 -15.865 6.711 22.576 -17.322 -7.537 1.000
0.000 -24.859 -8.994 -2.283 -2.300
28 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
29 6.865 -16.039 6.865 22.904 -17.117 -8.077 1.000
0.000 -25.194 -9.155 -2.290 -2.081
29 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
30 7.167 -16.865 7.167 24.032 -17.852 -8.489 1.000
0.000 -26.341 -9.476 -2.309 -1.898
30 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
31 7.272 -17.370 7.272 24.642 -18.392 -8.609 1.000
0.000 -27.000 -9.630 -2.358 -1.856
31 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
32 8.078 -18.616 8.078 26.694 -19.103 -9.651 1.000
0.000 -28.754 -10.138 -2.060 -1.655
32 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
33 8.576 -20.090 8.576 28.666 -20.466 18.387 1.000
0.000 -2.079 18.011 26.587 2.771
33 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
34 9.787 -19.838 9.787 29.625 -14.157 11.156 1.000
0.000 -3.000 16.838 26.625 23.616
34 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
35 10.040 -19.561 10.040 29.601 -14.445 11.516 1.000
0.000 -2.928 16.632 26.673 24.803
35 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
36 10.111 -20.687 10.111 30.798 -15.338 12.341 1.000
0.000 -2.997 17.691 27.802 25.149
36 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
37 10.342 -19.688 10.342 30.029 -14.009 11.015 1.000
0.000 -2.994 16.694 27.036 26.018
37 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
38 10.540 -18.440 10.540 28.980 -13.101 10.236 1.000
0.000 -2.865 15.575 26.115 26.137
38 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
39 10.733 -18.998 10.733 29.731 -13.468 10.532 1.000
0.000 -2.936 16.062 26.795 27.065
39 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
40 11.526 -18.577 11.526 30.103 -12.982 10.075 1.000
0.000 -2.907 15.670 27.196 27.653
40 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
41 11.631 -17.052 11.631 28.682 -11.410 8.600 1.000
0.000 -2.810 14.241 25.872 28.084
41 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
42 12.020 -17.730 12.020 29.750 -12.080 9.218 1.000
0.000 -2.862 14.868 26.888 28.132
42 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
43 12.338 -16.834 12.338 29.171 -10.914 8.059 1.000
0.000 -2.855 13.978 26.316 28.715
43 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
44 12.457 -16.062 12.457 28.519 -10.196 -16.090 1.000
0.000 -26.286 -10.224 2.233 28.919
44 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
E^0_gap 1.211
E^GW_gap 0.038
DeltaE^GW_gap -1.173
Calculating GW corrections for k-point number : 12
Use an extrapolar approximation to accelerate convergence
with respect to the number of bands included
with extrapolar energy: 0.4389E+02 [eV]
csigme : reading a single slice from file (slower but less memory required)
COHSEX calculation
Self-Consistent on Energies and Wavefunctions
Calculating <nk|Sigma|nk> at k = 0.250 0.250 0.250
bands n = from 1 to 44
calculation status ( 64 to be completed):
-P-0000 csigme : ik = 1 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 2 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 3 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 4 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 5 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 6 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 7 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 8 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 9 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 10 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 11 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 12 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 13 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 14 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 15 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 16 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 17 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 18 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 19 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 20 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 21 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.500000 number of imaginary
plasmonpole frequencies = 531066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07571786
omega twiddle min location = 1045 5 1
-P-0000 csigme : ik = 21 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 22 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 23 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 24 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 25 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 26 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 7 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.000000 number of imaginary
plasmonpole frequencies = 531871 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002857
omega twiddle min location = 376 166 1
-P-0000 csigme : ik = 27 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 28 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 29 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 30 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 31 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 32 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 33 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 34 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 35 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 1 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 543455 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002829
omega twiddle min location = 315 4 1
-P-0000 csigme : ik = 36 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 37 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 38 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 39 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 40 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 41 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 15 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 541282 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02476784
omega twiddle min location = 316 97 1
-P-0000 csigme : ik = 42 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 43 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 44 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 45 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 46 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 47 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 48 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 49 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 50 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 51 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 52 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 53 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 54 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 55 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 56 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 57 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 58 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 59 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 60 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 61 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 62 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 63 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 64 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
csigme : finished the k point loop
k = 0.250 0.250 0.250
Band E_lda <Vxclda> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z
dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -61.112 -28.115 -61.112 -32.996 -47.072 9.286 1.000
0.000 -37.786 -9.671 -70.783 -70.789
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
2 -61.106 -28.119 -61.106 -32.987 -47.072 9.290 1.000
0.000 -37.783 -9.664 -70.770 -70.775
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
3 -61.098 -28.099 -61.098 -32.999 -47.046 9.276 1.000
0.000 -37.770 -9.672 -70.770 -70.765
3 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
4 -33.524 -27.661 -33.524 -5.862 -40.421 3.563 1.000
0.000 -36.858 -9.197 -42.721 -42.730
4 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
5 -33.520 -27.669 -33.520 -5.851 -40.413 3.556 1.000
0.000 -36.857 -9.188 -42.708 -42.726
5 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
6 -33.514 -27.674 -33.514 -5.840 -40.427 3.547 1.000
0.000 -36.880 -9.205 -42.720 -42.710
6 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
7 -33.507 -27.685 -33.507 -5.822 -40.407 3.530 1.000
0.000 -36.877 -9.191 -42.698 -42.702
7 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
8 -33.492 -27.707 -33.492 -5.785 -40.411 3.517 1.000
0.000 -36.894 -9.187 -42.679 -42.685
8 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
9 -33.474 -27.707 -33.474 -5.768 -40.417 3.514 1.000
0.000 -36.903 -9.197 -42.671 -42.679
9 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
10 -33.467 -27.733 -33.467 -5.734 -40.439 3.513 1.000
0.000 -36.926 -9.193 -42.659 -42.654
10 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
11 -33.441 -27.759 -33.441 -5.682 -40.444 3.494 1.000
0.000 -36.950 -9.192 -42.632 -42.634
11 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
12 -33.439 -27.752 -33.439 -5.687 -40.427 3.478 1.000
0.000 -36.948 -9.196 -42.635 -42.627
12 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
13 -3.337 -11.719 -3.337 8.381 -18.134 -0.863 1.000
0.000 -18.997 -7.279 -10.616 -10.623
13 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
14 -1.957 -11.788 -1.957 9.831 -17.589 -1.401 1.000
0.000 -18.989 -7.201 -9.158 -9.167
14 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
15 -1.307 -11.827 -1.307 10.520 -17.372 -1.661 1.000
0.000 -19.033 -7.206 -8.513 -8.527
15 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
16 -0.524 -11.932 -0.524 11.407 -17.147 -2.063 1.000
0.000 -19.210 -7.278 -7.803 -7.821
16 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
17 0.811 -12.011 0.811 12.822 -16.551 -2.746 1.000
0.000 -19.296 -7.285 -6.474 -6.508
17 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
18 1.418 -12.168 1.418 13.586 -16.411 -3.106 1.000
0.000 -19.517 -7.349 -5.931 -5.965
18 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
19 2.199 -12.229 2.199 14.428 -16.181 -3.524 1.000
0.000 -19.706 -7.476 -5.277 -5.303
19 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
20 3.413 -12.764 3.413 16.177 -16.130 -4.166 1.000
0.000 -20.296 -7.532 -4.119 -4.204
20 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
21 4.221 -12.926 4.221 17.147 -15.875 -4.774 1.000
0.000 -20.649 -7.723 -3.502 -3.560
21 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
22 5.229 -14.126 5.229 19.355 -16.428 -5.945 1.000
0.000 -22.373 -8.247 -3.018 -3.350
22 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
23 5.686 -14.516 5.686 20.202 -16.477 -6.474 1.000
0.000 -22.950 -8.434 -2.748 -3.071
23 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
24 6.036 -14.332 6.036 20.368 -16.108 -6.548 1.000
0.000 -22.656 -8.324 -2.288 -2.813
24 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
25 6.398 -15.207 6.398 21.604 -16.833 -7.100 1.000
0.000 -23.933 -8.727 -2.329 -2.783
25 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
26 6.530 -15.973 6.530 22.504 -17.595 -7.416 1.000
0.000 -25.011 -9.038 -2.508 -2.743
26 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
27 6.687 -16.155 6.687 22.842 -17.753 -7.480 1.000
0.000 -25.233 -9.078 -2.392 -2.643
27 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
28 7.018 -16.599 7.018 23.617 -17.708 -8.236 1.000
0.000 -25.944 -9.345 -2.326 -2.521
28 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
29 7.349 -17.637 7.349 24.987 -18.501 -8.937 1.000
0.000 -27.438 -9.801 -2.452 -2.229
29 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
30 7.514 -18.183 7.514 25.698 -18.833 -9.405 1.000
0.000 -28.238 -10.055 -2.540 -2.113
30 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
31 8.179 -19.325 8.179 27.504 -19.537 -10.328 1.000
0.000 -29.865 -10.540 -2.361 -2.001
31 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
32 8.434 -19.630 8.434 28.063 -19.602 -10.715 1.000
0.000 -30.318 -10.688 -2.254 -1.324
32 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
33 8.648 -19.959 8.648 28.607 -19.974 17.836 1.000
0.000 -2.139 17.821 26.468 3.838
33 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
34 9.616 -20.375 9.616 29.991 -14.582 11.545 1.000
0.000 -3.036 17.338 26.955 21.988
34 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
35 9.680 -20.359 9.680 30.040 -15.025 12.048 1.000
0.000 -2.977 17.382 27.063 22.999
35 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
36 10.079 -19.895 10.079 29.974 -14.474 11.519 1.000
0.000 -2.955 16.940 27.019 25.164
36 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
37 10.393 -18.857 10.393 29.250 -13.837 10.991 1.000
0.000 -2.846 16.011 26.403 25.358
37 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
38 10.541 -19.110 10.541 29.651 -13.672 10.733 1.000
0.000 -2.938 16.172 26.713 25.482
38 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
39 10.944 -17.387 10.944 28.331 -12.360 9.604 1.000
0.000 -2.756 14.630 25.574 26.814
39 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
40 11.451 -16.484 11.451 27.935 -11.054 8.331 1.000
0.000 -2.724 13.760 25.211 27.139
40 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
41 11.983 -16.415 11.983 28.398 -10.756 7.985 1.000
0.000 -2.771 13.644 25.627 27.768
41 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
42 12.122 -15.397 12.122 27.519 -10.087 7.422 1.000
0.000 -2.666 12.731 24.854 27.988
42 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
43 12.692 -15.350 12.692 28.042 -9.538 6.834 1.000
0.000 -2.704 12.646 25.338 28.310
43 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
44 12.839 -14.341 12.839 27.181 -8.943 -14.743 1.000
0.000 -23.686 -9.345 3.495 28.562
44 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
E^0_gap 0.969
E^GW_gap 0.486
DeltaE^GW_gap -0.483
Calculating GW corrections for k-point number : 13
Use an extrapolar approximation to accelerate convergence
with respect to the number of bands included
with extrapolar energy: 0.4389E+02 [eV]
csigme : reading a single slice from file (slower but less memory required)
COHSEX calculation
Self-Consistent on Energies and Wavefunctions
Calculating <nk|Sigma|nk> at k = 0.500 0.250 0.250
bands n = from 1 to 44
calculation status ( 64 to be completed):
-P-0000 csigme : ik = 1 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 2 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 3 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 4 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 5 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 6 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 7 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 8 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 9 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 10 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 11 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 12 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 13 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 14 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 15 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 16 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 17 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 18 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 19 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 20 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 21 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 22 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 23 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 24 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 25 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 26 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 27 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 28 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 29 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 30 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 31 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 32 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 33 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 34 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 35 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 36 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 37 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 38 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 39 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 40 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 41 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 42 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 43 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 1 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 543455 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002829
omega twiddle min location = 315 4 1
-P-0000 csigme : ik = 44 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 15 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 541282 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02476784
omega twiddle min location = 316 97 1
-P-0000 csigme : ik = 45 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 7 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.000000 number of imaginary
plasmonpole frequencies = 531871 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002857
omega twiddle min location = 376 166 1
-P-0000 csigme : ik = 46 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 21 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.500000 number of imaginary
plasmonpole frequencies = 531066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07571786
omega twiddle min location = 1045 5 1
-P-0000 csigme : ik = 47 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 48 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 49 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 50 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 51 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 52 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 53 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 54 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 55 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 56 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 57 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 58 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 59 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 60 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 61 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 62 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 63 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 64 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
csigme : finished the k point loop
k = 0.500 0.250 0.250
Band E_lda <Vxclda> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z
dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -61.112 -28.097 -61.112 -33.015 -47.024 9.256 1.000
0.000 -37.768 -9.671 -70.783 -70.788
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
2 -61.106 -28.106 -61.106 -33.000 -47.034 9.265 1.000
0.000 -37.769 -9.663 -70.769 -70.774
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
3 -61.098 -28.106 -61.098 -32.992 -47.040 9.263 1.000
0.000 -37.777 -9.672 -70.769 -70.765
3 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
4 -33.524 -27.634 -33.524 -5.889 -40.385 3.554 1.000
0.000 -36.831 -9.196 -42.720 -42.728
4 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
5 -33.520 -27.633 -33.520 -5.887 -40.366 3.547 1.000
0.000 -36.820 -9.187 -42.707 -42.726
5 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
6 -33.514 -27.635 -33.514 -5.879 -40.370 3.530 1.000
0.000 -36.839 -9.204 -42.718 -42.709
6 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
7 -33.507 -27.651 -33.507 -5.857 -40.360 3.520 1.000
0.000 -36.841 -9.190 -42.697 -42.701
7 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
8 -33.492 -27.666 -33.492 -5.825 -40.355 3.502 1.000
0.000 -36.853 -9.186 -42.678 -42.684
8 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
9 -33.474 -27.678 -33.474 -5.796 -40.378 3.503 1.000
0.000 -36.874 -9.196 -42.671 -42.678
9 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
10 -33.467 -27.705 -33.467 -5.762 -40.399 3.503 1.000
0.000 -36.896 -9.191 -42.658 -42.653
10 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
11 -33.441 -27.734 -33.441 -5.707 -40.409 3.485 1.000
0.000 -36.924 -9.191 -42.632 -42.633
11 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
12 -33.439 -27.720 -33.439 -5.719 -40.381 3.466 1.000
0.000 -36.915 -9.195 -42.634 -42.627
12 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
13 -3.337 -11.727 -3.337 8.390 -18.142 -0.865 1.000
0.000 -19.007 -7.280 -10.617 -10.624
13 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
14 -1.957 -11.789 -1.957 9.832 -17.589 -1.402 1.000
0.000 -18.990 -7.202 -9.158 -9.167
14 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
15 -1.307 -11.819 -1.307 10.512 -17.363 -1.661 1.000
0.000 -19.024 -7.205 -8.512 -8.526
15 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
16 -0.524 -11.924 -0.524 11.400 -17.139 -2.062 1.000
0.000 -19.201 -7.277 -7.802 -7.819
16 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
17 0.811 -12.001 0.811 12.812 -16.540 -2.745 1.000
0.000 -19.285 -7.284 -6.473 -6.507
17 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
18 1.418 -12.161 1.418 13.579 -16.403 -3.106 1.000
0.000 -19.509 -7.348 -5.930 -5.964
18 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
19 2.199 -12.225 2.199 14.424 -16.177 -3.524 1.000
0.000 -19.700 -7.476 -5.277 -5.302
19 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
20 3.413 -12.753 3.413 16.166 -16.118 -4.166 1.000
0.000 -20.284 -7.531 -4.118 -4.203
20 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
21 4.221 -12.914 4.221 17.135 -15.863 -4.772 1.000
0.000 -20.635 -7.721 -3.500 -3.558
21 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
22 5.229 -14.120 5.229 19.348 -16.419 -5.947 1.000
0.000 -22.366 -8.246 -3.017 -3.348
22 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
23 5.686 -14.504 5.686 20.190 -16.462 -6.474 1.000
0.000 -22.936 -8.433 -2.746 -3.068
23 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
24 6.036 -14.342 6.036 20.378 -16.116 -6.550 1.000
0.000 -22.666 -8.325 -2.289 -2.812
24 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
25 6.398 -15.196 6.398 21.594 -16.821 -7.101 1.000
0.000 -23.922 -8.726 -2.328 -2.781
25 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
26 6.530 -15.950 6.530 22.480 -17.570 -7.416 1.000
0.000 -24.986 -9.036 -2.506 -2.739
26 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
27 6.687 -16.137 6.687 22.824 -17.734 -7.479 1.000
0.000 -25.213 -9.076 -2.390 -2.641
27 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
28 7.018 -16.580 7.018 23.599 -17.689 -8.234 1.000
0.000 -25.923 -9.342 -2.324 -2.519
28 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
29 7.349 -17.622 7.349 24.972 -18.483 -8.939 1.000
0.000 -27.422 -9.800 -2.451 -2.226
29 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
30 7.514 -18.146 7.514 25.661 -18.793 -9.404 1.000
0.000 -28.197 -10.051 -2.537 -2.111
30 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
31 8.179 -19.299 8.179 27.478 -19.510 -10.326 1.000
0.000 -29.836 -10.537 -2.358 -1.999
31 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
32 8.434 -19.592 8.434 28.025 -19.562 -10.713 1.000
0.000 -30.275 -10.684 -2.250 -1.325
32 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
33 8.648 -19.910 8.648 28.558 -19.924 17.794 1.000
0.000 -2.130 17.781 26.428 3.839
33 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
34 9.616 -20.299 9.616 29.916 -14.520 11.498 1.000
0.000 -3.021 17.278 26.895 21.977
34 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
35 9.680 -20.318 9.680 29.998 -14.988 12.020 1.000
0.000 -2.968 17.350 27.030 22.983
35 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
36 10.079 -19.852 10.079 29.931 -14.438 11.491 1.000
0.000 -2.947 16.905 26.984 25.140
36 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
37 10.393 -18.817 10.393 29.210 -13.801 10.963 1.000
0.000 -2.838 15.979 26.372 25.329
37 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
38 10.541 -19.081 10.541 29.621 -13.646 10.713 1.000
0.000 -2.933 16.148 26.689 25.469
38 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
39 10.944 -17.346 10.944 28.290 -12.326 9.579 1.000
0.000 -2.747 14.599 25.543 26.762
39 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
40 11.451 -16.459 11.451 27.911 -11.034 8.314 1.000
0.000 -2.720 13.740 25.191 27.104
40 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
41 11.983 -16.379 11.983 28.362 -10.725 7.960 1.000
0.000 -2.765 13.614 25.597 27.727
41 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
42 12.122 -15.374 12.122 27.496 -10.068 7.408 1.000
0.000 -2.660 12.713 24.835 27.935
42 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
43 12.692 -15.331 12.692 28.023 -9.523 6.824 1.000
0.000 -2.699 12.632 25.324 28.285
43 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
44 12.839 -14.339 12.839 27.179 -8.941 -14.741 1.000
0.000 -23.682 -9.343 3.497 28.519
44 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
E^0_gap 0.969
E^GW_gap 0.466
DeltaE^GW_gap -0.502
Calculating GW corrections for k-point number : 14
Use an extrapolar approximation to accelerate convergence
with respect to the number of bands included
with extrapolar energy: 0.4389E+02 [eV]
csigme : reading a single slice from file (slower but less memory required)
COHSEX calculation
Self-Consistent on Energies and Wavefunctions
Calculating <nk|Sigma|nk> at k = 0.000 0.500 0.250
bands n = from 1 to 44
calculation status ( 64 to be completed):
-P-0000 csigme : ik = 1 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 2 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 3 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 4 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 5 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 6 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 7 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 8 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 9 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 10 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 11 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 12 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 13 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 14 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 15 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 16 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 17 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 7 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.000000 number of imaginary
plasmonpole frequencies = 531871 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002857
omega twiddle min location = 376 166 1
-P-0000 csigme : ik = 18 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 21 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.500000 number of imaginary
plasmonpole frequencies = 531066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07571786
omega twiddle min location = 1045 5 1
-P-0000 csigme : ik = 19 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 20 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 21 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 22 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 23 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 24 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 25 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 26 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 27 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 28 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 29 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 30 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 31 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 32 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 33 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 34 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 35 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 36 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 37 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 38 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 39 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 40 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 41 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 42 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 43 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 44 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 45 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 46 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 47 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 1 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 543455 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002829
omega twiddle min location = 315 4 1
-P-0000 csigme : ik = 48 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 15 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 541282 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02476784
omega twiddle min location = 316 97 1
-P-0000 csigme : ik = 49 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 50 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 51 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 52 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 53 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 54 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 55 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 56 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 57 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 58 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 59 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 60 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 61 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 62 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 63 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 64 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
csigme : finished the k point loop
k = 0.000 0.500 0.250
Band E_lda <Vxclda> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z
dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -61.126 -28.116 -61.126 -33.010 -47.061 9.278 1.000
0.000 -37.783 -9.667 -70.793 -70.804
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
2 -61.122 -28.110 -61.122 -33.012 -47.053 9.274 1.000
0.000 -37.779 -9.670 -70.791 -70.792
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
3 -61.117 -28.103 -61.117 -33.014 -47.046 9.268 1.000
0.000 -37.778 -9.674 -70.792 -70.783
3 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
4 -33.524 -27.644 -33.524 -5.880 -40.374 3.534 1.000
0.000 -36.839 -9.196 -42.719 -42.729
4 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
5 -33.522 -27.663 -33.522 -5.858 -40.438 3.580 1.000
0.000 -36.857 -9.194 -42.716 -42.726
5 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
6 -33.513 -27.675 -33.513 -5.837 -40.407 3.527 1.000
0.000 -36.880 -9.205 -42.718 -42.719
6 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
7 -33.507 -27.679 -33.507 -5.828 -40.404 3.523 1.000
0.000 -36.881 -9.201 -42.709 -42.713
7 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
8 -33.494 -27.683 -33.494 -5.810 -40.381 3.494 1.000
0.000 -36.887 -9.203 -42.697 -42.702
8 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
9 -33.473 -27.717 -33.473 -5.755 -40.428 3.519 1.000
0.000 -36.909 -9.192 -42.664 -42.675
9 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
10 -33.468 -27.719 -33.468 -5.749 -40.418 3.493 1.000
0.000 -36.925 -9.206 -42.674 -42.668
10 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
11 -33.441 -27.745 -33.441 -5.697 -40.421 3.485 1.000
0.000 -36.936 -9.191 -42.632 -42.628
11 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
12 -33.439 -27.750 -33.439 -5.689 -40.422 3.481 1.000
0.000 -36.942 -9.192 -42.631 -42.626
12 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
13 -3.058 -11.721 -3.058 8.663 -18.015 -0.942 1.000
0.000 -18.957 -7.236 -10.294 -10.297
13 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
14 -2.459 -11.782 -2.459 9.323 -17.795 -1.263 1.000
0.000 -19.058 -7.275 -9.735 -9.743
14 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
15 -1.291 -11.809 -1.291 10.517 -17.376 -1.649 1.000
0.000 -19.025 -7.216 -8.508 -8.519
15 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
16 -0.698 -11.923 -0.698 11.225 -17.195 -2.000 1.000
0.000 -19.195 -7.272 -7.970 -7.980
16 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
17 1.346 -12.401 1.346 13.748 -16.790 -3.040 1.000
0.000 -19.830 -7.429 -6.082 -6.119
17 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
18 1.403 -12.091 1.403 13.494 -16.354 -2.989 1.000
0.000 -19.343 -7.252 -5.849 -5.887
18 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
19 3.111 -12.107 3.111 15.218 -15.492 -3.950 1.000
0.000 -19.442 -7.334 -4.224 -4.373
19 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
20 3.652 -12.368 3.652 16.020 -15.603 -4.263 1.000
0.000 -19.866 -7.498 -3.845 -3.940
20 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
21 3.741 -12.637 3.741 16.378 -15.650 -4.554 1.000
0.000 -20.204 -7.567 -3.826 -3.825
21 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
22 4.061 -12.703 4.061 16.763 -15.641 -4.803 1.000
0.000 -20.443 -7.741 -3.680 -3.734
22 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
23 5.787 -15.056 5.787 20.843 -17.065 -6.612 1.000
0.000 -23.677 -8.621 -2.834 -3.075
23 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
24 5.970 -15.059 5.970 21.029 -17.039 -6.624 1.000
0.000 -23.663 -8.604 -2.634 -3.017
24 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
25 6.012 -15.135 6.012 21.147 -17.126 -6.688 1.000
0.000 -23.814 -8.678 -2.667 -2.927
25 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
26 6.313 -14.761 6.313 21.074 -16.292 -7.044 1.000
0.000 -23.336 -8.575 -2.262 -2.920
26 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
27 6.835 -17.617 6.835 24.452 -18.813 -8.586 1.000
0.000 -27.399 -9.782 -2.947 -2.768
27 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
28 7.086 -17.940 7.086 25.026 -19.010 -8.863 1.000
0.000 -27.872 -9.932 -2.847 -2.634
28 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
29 7.562 -18.283 7.562 25.845 -18.941 -9.432 1.000
0.000 -28.373 -10.091 -2.528 -2.513
29 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
30 7.766 -17.516 7.766 25.283 -18.227 -8.981 1.000
0.000 -27.208 -9.692 -1.925 -2.307
30 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
31 7.803 -18.890 7.803 26.693 -19.287 -9.983 1.000
0.000 -29.271 -10.380 -2.578 -2.204
31 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
32 8.424 -19.412 8.424 27.836 -19.418 -10.612 1.000
0.000 -30.030 -10.618 -2.194 -1.216
32 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
33 8.854 -20.100 8.854 28.953 -20.146 18.003 1.000
0.000 -2.143 17.956 26.810 4.683
33 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
34 9.462 -20.050 9.462 29.511 -14.611 11.633 1.000
0.000 -2.978 17.072 26.534 22.733
34 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
35 9.660 -20.559 9.660 30.218 -14.953 11.945 1.000
0.000 -3.008 17.550 27.210 23.483
35 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
36 9.990 -20.230 9.990 30.221 -14.836 11.871 1.000
0.000 -2.964 17.266 27.256 24.994
36 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
37 10.399 -20.931 10.399 31.330 -15.020 11.933 1.000
0.000 -3.087 17.844 28.243 25.626
37 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
38 10.547 -17.796 10.547 28.342 -12.890 10.114 1.000
0.000 -2.777 15.019 25.565 25.863
38 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
39 11.283 -17.303 11.283 28.586 -11.678 8.861 1.000
0.000 -2.817 14.486 25.769 27.033
39 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
40 11.366 -18.399 11.366 29.765 -12.998 10.134 1.000
0.000 -2.864 15.535 26.901 27.305
40 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
41 11.946 -15.362 11.946 27.308 -10.057 7.418 1.000
0.000 -2.639 12.723 24.668 27.664
41 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
42 12.981 -15.979 12.981 28.960 -10.360 7.630 1.000
0.000 -2.731 13.248 26.230 27.976
42 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
43 13.053 -13.856 13.053 26.908 -8.500 5.934 1.000
0.000 -2.566 11.290 24.342 28.300
43 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
44 13.410 -13.643 13.410 27.053 -8.173 -14.450 1.000
0.000 -22.622 -8.979 4.431 28.898
44 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
E^0_gap 0.608
E^GW_gap -0.276
DeltaE^GW_gap -0.884
Calculating GW corrections for k-point number : 15
Use an extrapolar approximation to accelerate convergence
with respect to the number of bands included
with extrapolar energy: 0.4389E+02 [eV]
csigme : reading a single slice from file (slower but less memory required)
COHSEX calculation
Self-Consistent on Energies and Wavefunctions
Calculating <nk|Sigma|nk> at k = 0.000 0.000 0.500
bands n = from 1 to 44
calculation status ( 64 to be completed):
-P-0000 csigme : ik = 1 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 15 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 541282 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02476784
omega twiddle min location = 316 97 1
-P-0000 csigme : ik = 2 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 3 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 4 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 5 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 6 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 7 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 8 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 9 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 10 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 11 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 12 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 13 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 14 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 15 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 16 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 21 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.500000 number of imaginary
plasmonpole frequencies = 531066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07571786
omega twiddle min location = 1045 5 1
-P-0000 csigme : ik = 17 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 18 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 19 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 20 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 21 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 22 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 23 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 24 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 25 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 26 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 27 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 28 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 29 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 30 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 31 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 32 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 33 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 34 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 35 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 36 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 37 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 38 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 39 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 40 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 41 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 42 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 43 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 44 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 45 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 46 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 47 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 48 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 49 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 1 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 543455 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002829
omega twiddle min location = 315 4 1
-P-0000 csigme : ik = 50 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 51 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 52 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 53 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 54 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 55 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 56 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 57 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 58 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 59 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 60 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 61 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 62 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 63 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 64 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 7 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.000000 number of imaginary
plasmonpole frequencies = 531871 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002857
omega twiddle min location = 376 166 1
csigme : finished the k point loop
k = 0.000 0.000 0.500
Band E_lda <Vxclda> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z
dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -61.144 -28.135 -61.144 -33.009 -47.098 9.299 1.000
0.000 -37.799 -9.664 -70.808 -70.812
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
2 -61.129 -28.107 -61.129 -33.022 -47.065 9.280 1.000
0.000 -37.784 -9.677 -70.807 -70.807
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
3 -61.129 -28.107 -61.129 -33.022 -47.065 9.282 1.000
0.000 -37.782 -9.676 -70.805 -70.806
3 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
4 -33.522 -27.687 -33.522 -5.835 -40.500 3.632 1.000
0.000 -36.868 -9.181 -42.703 -42.729
4 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
5 -33.519 -27.693 -33.519 -5.826 -40.429 3.555 1.000
0.000 -36.874 -9.180 -42.700 -42.726
5 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
6 -33.505 -27.711 -33.505 -5.794 -40.454 3.526 1.000
0.000 -36.928 -9.217 -42.722 -42.705
6 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
7 -33.505 -27.712 -33.505 -5.792 -40.450 3.524 1.000
0.000 -36.926 -9.214 -42.718 -42.701
7 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
8 -33.479 -27.728 -33.479 -5.751 -40.438 3.504 1.000
0.000 -36.934 -9.206 -42.685 -42.682
8 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
9 -33.479 -27.728 -33.479 -5.751 -40.438 3.505 1.000
0.000 -36.933 -9.205 -42.684 -42.682
9 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
10 -33.464 -27.737 -33.464 -5.727 -40.454 3.539 1.000
0.000 -36.916 -9.179 -42.643 -42.653
10 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
11 -33.464 -27.737 -33.464 -5.727 -40.454 3.537 1.000
0.000 -36.917 -9.180 -42.644 -42.648
11 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
12 -33.438 -27.767 -33.438 -5.672 -40.429 3.447 1.000
0.000 -36.982 -9.215 -42.653 -42.644
12 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
13 -4.384 -11.691 -4.384 7.307 -18.556 -0.491 1.000
0.000 -19.048 -7.356 -11.741 -11.743
13 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
14 -4.384 -11.691 -4.384 7.307 -18.556 -0.492 1.000
0.000 -19.048 -7.357 -11.742 -11.742
14 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
15 0.943 -12.637 0.943 13.581 -17.353 -2.745 1.000
0.000 -20.098 -7.460 -6.517 -6.542
15 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
16 2.031 -11.940 2.031 13.971 -15.940 -3.144 1.000
0.000 -19.084 -7.144 -5.113 -5.153
16 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
17 3.129 -12.801 3.129 15.930 -16.307 -3.992 1.000
0.000 -20.300 -7.498 -4.370 -4.407
17 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
18 3.129 -12.801 3.129 15.930 -16.308 -3.988 1.000
0.000 -20.296 -7.495 -4.366 -4.405
18 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
19 3.376 -12.502 3.376 15.877 -15.944 -3.997 1.000
0.000 -19.941 -7.440 -4.064 -4.085
19 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
20 3.997 -12.771 3.997 16.768 -15.624 -4.771 1.000
0.000 -20.395 -7.624 -3.626 -4.079
20 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
21 4.230 -13.973 4.230 18.203 -16.939 -5.205 1.000
0.000 -22.144 -8.171 -3.941 -3.979
21 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
22 4.230 -13.973 4.230 18.203 -16.939 -5.206 1.000
0.000 -22.144 -8.171 -3.941 -3.616
22 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
23 4.477 -12.603 4.477 17.080 -15.263 -4.874 1.000
0.000 -20.137 -7.534 -3.057 -3.453
23 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
24 4.477 -12.603 4.477 17.080 -15.263 -4.876 1.000
0.000 -20.139 -7.536 -3.058 -3.222
24 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
25 6.389 -15.215 6.389 21.604 -17.141 -6.801 1.000
0.000 -23.942 -8.728 -2.339 -3.218
25 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
26 6.524 -13.178 6.524 19.702 -14.678 -6.451 1.000
0.000 -21.129 -7.952 -1.428 -2.790
26 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
27 6.524 -13.178 6.524 19.702 -14.678 -6.453 1.000
0.000 -21.131 -7.953 -1.429 -2.786
27 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
28 6.625 -13.681 6.625 20.306 -15.212 -6.665 1.000
0.000 -21.877 -8.196 -1.570 -2.373
28 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
29 6.678 -17.038 6.678 23.716 -18.676 -7.793 1.000
0.000 -26.470 -9.431 -2.754 -2.222
29 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
30 6.678 -17.038 6.678 23.716 -18.676 -7.788 1.000
0.000 -26.464 -9.426 -2.748 -1.254
30 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
31 6.773 -16.601 6.773 23.374 -17.107 -9.002 1.000
0.000 -26.110 -9.509 -2.736 -1.252
31 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
32 8.717 -20.484 8.717 29.201 -20.621 -10.797 1.000
0.000 -31.418 -10.934 -2.217 -0.852
32 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
33 8.717 -20.483 8.717 29.201 -20.621 18.494 1.000
0.000 -2.128 18.355 27.073 3.008
33 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
34 10.329 -21.582 10.329 31.912 -16.353 13.346 1.000
0.000 -3.007 18.576 28.905 24.451
34 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
35 10.553 -20.348 10.553 30.901 -14.152 11.079 1.000
0.000 -3.073 17.275 27.828 25.568
35 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
36 10.788 -20.827 10.788 31.616 -13.965 10.733 1.000
0.000 -3.232 17.595 28.384 27.542
36 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
37 10.788 -20.826 10.788 31.615 -13.966 10.733 1.000
0.000 -3.233 17.594 28.382 28.268
37 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
38 10.814 -20.552 10.814 31.367 -14.856 11.819 1.000
0.000 -3.036 17.516 28.330 28.362
38 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
39 10.951 -20.530 10.951 31.482 -14.630 11.554 1.000
0.000 -3.076 17.454 28.406 28.382
39 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
40 10.952 -20.530 10.952 31.482 -14.630 11.553 1.000
0.000 -3.077 17.453 28.405 28.434
40 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
41 11.594 -17.956 11.594 29.549 -12.178 9.301 1.000
0.000 -2.877 15.079 26.673 28.442
41 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
42 11.594 -17.954 11.594 29.548 -12.177 9.300 1.000
0.000 -2.877 15.077 26.671 28.631
42 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
43 12.345 -17.556 12.345 29.901 -12.068 9.220 1.000
0.000 -2.848 14.709 27.054 28.926
43 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
44 12.421 -14.745 12.421 27.166 -9.741 -14.501 1.000
0.000 -24.242 -9.497 2.924 29.461
44 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
E^0_gap 1.612
E^GW_gap 1.832
DeltaE^GW_gap 0.220
Calculating GW corrections for k-point number : 16
Use an extrapolar approximation to accelerate convergence
with respect to the number of bands included
with extrapolar energy: 0.4389E+02 [eV]
csigme : reading a single slice from file (slower but less memory required)
COHSEX calculation
Self-Consistent on Energies and Wavefunctions
Calculating <nk|Sigma|nk> at k = 0.250 0.000 0.500
bands n = from 1 to 44
calculation status ( 64 to be completed):
-P-0000 csigme : ik = 1 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 2 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 15 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 541282 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02476784
omega twiddle min location = 316 97 1
-P-0000 csigme : ik = 3 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 4 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 5 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 6 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 7 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 8 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 9 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 10 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 11 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 21 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.500000 number of imaginary
plasmonpole frequencies = 531066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07571786
omega twiddle min location = 1045 5 1
-P-0000 csigme : ik = 12 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 13 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 14 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 15 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 16 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 17 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 18 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 19 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 20 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 21 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 22 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 23 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 24 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 25 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 26 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 27 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 28 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 29 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 30 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 31 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 32 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 33 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 34 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 35 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 36 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 37 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 38 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 39 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 40 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 41 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 42 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 43 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 44 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 45 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 46 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 47 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 48 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 49 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 50 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 1 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 543455 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002829
omega twiddle min location = 315 4 1
-P-0000 csigme : ik = 51 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 52 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 53 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 54 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 55 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 56 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 57 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 58 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 59 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 7 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.000000 number of imaginary
plasmonpole frequencies = 531871 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002857
omega twiddle min location = 376 166 1
-P-0000 csigme : ik = 60 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 61 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 62 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 63 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 64 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
csigme : finished the k point loop
k = 0.250 0.000 0.500
Band E_lda <Vxclda> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z
dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -61.112 -28.126 -61.112 -32.986 -47.084 9.299 1.000
0.000 -37.785 -9.659 -70.771 -70.780
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
2 -61.105 -28.109 -61.105 -32.996 -47.063 9.282 1.000
0.000 -37.781 -9.672 -70.777 -70.778
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
3 -61.099 -28.103 -61.099 -32.996 -47.058 9.276 1.000
0.000 -37.782 -9.679 -70.778 -70.773
3 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
4 -33.523 -27.673 -33.523 -5.850 -40.454 3.591 1.000
0.000 -36.862 -9.190 -42.713 -42.732
4 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
5 -33.520 -27.681 -33.520 -5.839 -40.426 3.557 1.000
0.000 -36.868 -9.187 -42.707 -42.726
5 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
6 -33.508 -27.697 -33.508 -5.811 -40.444 3.536 1.000
0.000 -36.908 -9.211 -42.719 -42.717
6 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
7 -33.504 -27.694 -33.504 -5.810 -40.427 3.518 1.000
0.000 -36.909 -9.215 -42.719 -42.707
7 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
8 -33.488 -27.708 -33.488 -5.779 -40.414 3.499 1.000
0.000 -36.915 -9.207 -42.695 -42.696
8 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
9 -33.483 -27.722 -33.483 -5.761 -40.435 3.523 1.000
0.000 -36.912 -9.190 -42.673 -42.674
9 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
10 -33.457 -27.740 -33.457 -5.717 -40.437 3.495 1.000
0.000 -36.942 -9.202 -42.659 -42.668
10 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
11 -33.454 -27.745 -33.454 -5.709 -40.450 3.514 1.000
0.000 -36.936 -9.191 -42.645 -42.644
11 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
12 -33.437 -27.761 -33.437 -5.676 -40.430 3.467 1.000
0.000 -36.963 -9.202 -42.639 -42.629
12 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
13 -3.815 -11.708 -3.815 7.893 -18.325 -0.697 1.000
0.000 -19.022 -7.314 -11.129 -11.132
13 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
14 -3.789 -11.711 -3.789 7.922 -18.321 -0.712 1.000
0.000 -19.033 -7.322 -11.111 -11.114
14 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
15 0.338 -12.023 0.338 12.361 -16.869 -2.386 1.000
0.000 -19.255 -7.231 -6.894 -6.934
15 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
16 0.668 -12.002 0.668 12.669 -16.640 -2.603 1.000
0.000 -19.243 -7.242 -6.574 -6.609
16 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
17 1.304 -12.641 1.304 13.945 -17.160 -2.937 1.000
0.000 -20.097 -7.456 -6.152 -6.190
17 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
18 2.762 -12.019 2.762 14.781 -15.583 -3.655 1.000
0.000 -19.238 -7.219 -4.457 -4.877
18 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
19 2.806 -12.822 2.806 15.628 -16.450 -4.004 1.000
0.000 -20.454 -7.632 -4.825 -4.549
19 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
20 3.338 -12.486 3.338 15.824 -15.876 -4.093 1.000
0.000 -19.970 -7.484 -4.146 -4.261
20 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
21 3.898 -12.578 3.898 16.476 -15.558 -4.578 1.000
0.000 -20.136 -7.558 -3.660 -3.798
21 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
22 4.836 -12.977 4.836 17.813 -15.567 -5.267 1.000
0.000 -20.833 -7.856 -3.020 -3.306
22 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
23 6.016 -14.942 6.016 20.958 -16.780 -6.780 1.000
0.000 -23.560 -8.618 -2.602 -3.233
23 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
24 6.134 -14.834 6.134 20.969 -16.604 -6.774 1.000
0.000 -23.379 -8.544 -2.410 -2.790
24 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
25 6.366 -14.589 6.366 20.955 -16.464 -6.502 1.000
0.000 -22.966 -8.377 -2.011 -2.622
25 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
26 6.371 -14.711 6.371 21.082 -16.377 -6.823 1.000
0.000 -23.200 -8.490 -2.118 -2.495
26 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
27 6.646 -16.637 6.646 23.283 -17.677 -8.372 1.000
0.000 -26.048 -9.412 -2.766 -2.449
27 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
28 6.706 -16.058 6.706 22.764 -17.116 -8.150 1.000
0.000 -25.267 -9.209 -2.503 -2.331
28 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
29 6.808 -16.520 6.808 23.329 -18.015 -7.740 1.000
0.000 -25.754 -9.234 -2.425 -2.119
29 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
30 7.012 -16.736 7.012 23.749 -17.642 -8.570 1.000
0.000 -26.212 -9.476 -2.464 -2.022
30 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
31 7.106 -15.914 7.106 23.020 -17.263 -7.646 1.000
0.000 -24.909 -8.995 -1.889 -1.799
31 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
32 8.558 -20.029 8.558 28.587 -20.244 -10.538 1.000
0.000 -30.782 -10.754 -2.196 -1.531
32 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
33 8.789 -20.541 8.789 29.330 -20.551 18.404 1.000
0.000 -2.147 18.394 27.183 3.234
33 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
34 9.884 -19.635 9.884 29.519 -14.063 11.068 1.000
0.000 -2.995 16.640 26.524 23.235
34 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
35 9.947 -20.341 9.947 30.289 -14.697 11.681 1.000
0.000 -3.016 17.325 27.273 23.364
35 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
36 9.970 -19.740 9.970 29.710 -14.908 12.036 1.000
0.000 -2.872 16.868 26.838 24.653
36 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
37 10.495 -19.979 10.495 30.473 -14.105 11.072 1.000
0.000 -3.033 16.945 27.440 25.188
37 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
38 10.789 -17.867 10.789 28.656 -12.457 9.611 1.000
0.000 -2.846 15.021 25.809 25.924
38 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
39 10.853 -17.992 10.853 28.845 -12.694 9.818 1.000
0.000 -2.875 15.117 25.970 26.681
39 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
40 11.337 -18.204 11.337 29.541 -12.855 9.998 1.000
0.000 -2.857 15.348 26.685 27.566
40 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
41 11.547 -17.088 11.547 28.636 -11.629 8.825 1.000
0.000 -2.805 14.284 25.831 27.705
41 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
42 11.832 -15.785 11.832 27.618 -10.303 7.593 1.000
0.000 -2.710 13.076 24.908 28.353
42 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
43 12.001 -16.388 12.001 28.390 -10.745 7.979 1.000
0.000 -2.766 13.622 25.624 28.519
43 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
44 12.756 -15.899 12.756 28.654 -10.115 -15.784 1.000
0.000 -25.900 -10.001 2.755 29.258
44 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
E^0_gap 1.095
E^GW_gap -0.659
DeltaE^GW_gap -1.754
Calculating GW corrections for k-point number : 17
Use an extrapolar approximation to accelerate convergence
with respect to the number of bands included
with extrapolar energy: 0.4389E+02 [eV]
csigme : reading a single slice from file (slower but less memory required)
COHSEX calculation
Self-Consistent on Energies and Wavefunctions
Calculating <nk|Sigma|nk> at k = 0.500 0.000 0.500
bands n = from 1 to 44
calculation status ( 64 to be completed):
-P-0000 csigme : ik = 1 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 2 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 3 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 4 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 5 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 6 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 15 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 541282 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02476784
omega twiddle min location = 316 97 1
-P-0000 csigme : ik = 7 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 21 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.500000 number of imaginary
plasmonpole frequencies = 531066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07571786
omega twiddle min location = 1045 5 1
-P-0000 csigme : ik = 8 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 9 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 10 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 11 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 12 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 13 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 14 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 15 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 16 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 17 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 18 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 19 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 20 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 21 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 22 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 23 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 24 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 25 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 26 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 27 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 28 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 29 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 30 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 31 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 32 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 33 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 34 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 35 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 36 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 37 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 38 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 39 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 40 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 41 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 42 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 43 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 44 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 45 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 46 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 47 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 48 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 49 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 50 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 51 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 52 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 53 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 54 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 1 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 543455 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002829
omega twiddle min location = 315 4 1
-P-0000 csigme : ik = 55 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 7 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.000000 number of imaginary
plasmonpole frequencies = 531871 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002857
omega twiddle min location = 376 166 1
-P-0000 csigme : ik = 56 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 57 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 58 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 59 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 60 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 61 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 62 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 63 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 64 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
csigme : finished the k point loop
k = 0.500 0.000 0.500
Band E_lda <Vxclda> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z
dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -61.107 -28.116 -61.107 -32.992 -47.053 9.278 1.000
0.000 -37.775 -9.659 -70.767 -70.775
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
2 -61.100 -28.106 -61.100 -32.994 -47.043 9.267 1.000
0.000 -37.777 -9.670 -70.770 -70.772
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
3 -61.092 -28.097 -61.092 -32.995 -47.034 9.255 1.000
0.000 -37.779 -9.682 -70.775 -70.769
3 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
4 -33.526 -27.625 -33.526 -5.901 -40.354 3.530 1.000
0.000 -36.823 -9.198 -42.724 -42.737
4 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
5 -33.520 -27.664 -33.520 -5.856 -40.426 3.579 1.000
0.000 -36.847 -9.183 -42.703 -42.721
5 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
6 -33.511 -27.671 -33.511 -5.840 -40.410 3.531 1.000
0.000 -36.879 -9.208 -42.719 -42.720
6 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
7 -33.502 -27.646 -33.502 -5.856 -40.370 3.512 1.000
0.000 -36.857 -9.212 -42.713 -42.709
7 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
8 -33.495 -27.679 -33.495 -5.816 -40.362 3.484 1.000
0.000 -36.878 -9.199 -42.694 -42.696
8 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
9 -33.484 -27.715 -33.484 -5.769 -40.432 3.536 1.000
0.000 -36.896 -9.181 -42.665 -42.679
9 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
10 -33.454 -27.723 -33.454 -5.730 -40.398 3.449 1.000
0.000 -36.949 -9.226 -42.679 -42.666
10 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
11 -33.449 -27.734 -33.449 -5.715 -40.420 3.500 1.000
0.000 -36.920 -9.186 -42.635 -42.632
11 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
12 -33.435 -27.740 -33.435 -5.695 -40.408 3.477 1.000
0.000 -36.931 -9.190 -42.626 -42.624
12 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
13 -2.719 -11.725 -2.719 9.007 -17.848 -1.073 1.000
0.000 -18.921 -7.196 -9.914 -9.916
13 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
14 -2.209 -11.784 -2.209 9.575 -17.662 -1.353 1.000
0.000 -19.015 -7.231 -9.440 -9.441
14 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
15 -2.002 -11.775 -2.002 9.773 -17.682 -1.350 1.000
0.000 -19.032 -7.256 -9.258 -9.270
15 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
16 -1.164 -11.872 -1.164 10.708 -17.351 -1.850 1.000
0.000 -19.202 -7.330 -8.494 -8.506
16 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
17 1.506 -12.677 1.506 14.183 -17.102 -3.076 1.000
0.000 -20.178 -7.501 -5.995 -6.020
17 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
18 2.391 -12.597 2.391 14.988 -16.340 -3.775 1.000
0.000 -20.115 -7.518 -5.127 -5.172
18 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
19 2.816 -11.774 2.816 14.590 -15.251 -3.633 1.000
0.000 -18.885 -7.110 -4.295 -4.347
19 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
20 3.162 -12.123 3.162 15.285 -15.574 -3.961 1.000
0.000 -19.535 -7.412 -4.250 -4.257
20 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
21 3.850 -12.833 3.850 16.683 -15.935 -4.477 1.000
0.000 -20.412 -7.579 -3.729 -3.783
21 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
22 5.050 -14.020 5.050 19.071 -16.634 -5.629 1.000
0.000 -22.263 -8.243 -3.192 -3.321
22 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
23 5.211 -13.138 5.211 18.349 -15.596 -5.432 1.000
0.000 -21.028 -7.890 -2.679 -3.076
23 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
24 5.365 -13.241 5.365 18.606 -15.336 -5.834 1.000
0.000 -21.170 -7.929 -2.564 -2.997
24 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
25 6.660 -16.932 6.660 23.592 -17.619 -8.952 1.000
0.000 -26.571 -9.639 -2.979 -2.991
25 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
26 6.786 -17.654 6.786 24.439 -18.980 -8.445 1.000
0.000 -27.425 -9.772 -2.986 -2.746
26 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
27 6.920 -16.115 6.920 23.035 -17.590 -7.611 1.000
0.000 -25.201 -9.086 -2.166 -2.670
27 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
28 7.037 -17.183 7.037 24.219 -18.073 -8.777 1.000
0.000 -26.850 -9.667 -2.630 -2.596
28 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
29 7.074 -17.857 7.074 24.930 -18.930 -8.823 1.000
0.000 -27.753 -9.897 -2.823 -2.547
29 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
30 7.230 -15.582 7.230 22.812 -17.006 -7.348 1.000
0.000 -24.354 -8.771 -1.541 -2.483
30 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
31 7.868 -18.899 7.868 26.767 -19.180 -10.132 1.000
0.000 -29.312 -10.413 -2.545 -2.128
31 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
32 8.399 -19.739 8.399 28.138 -19.793 -10.684 1.000
0.000 -30.477 -10.738 -2.339 -1.217
32 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
33 9.064 -20.260 9.064 29.324 -20.248 18.098 1.000
0.000 -2.150 18.110 27.174 4.504
33 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
34 9.517 -20.665 9.517 30.182 -15.013 11.978 1.000
0.000 -3.035 17.630 27.147 23.497
34 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
35 9.935 -19.804 9.935 29.739 -14.788 11.885 1.000
0.000 -2.902 16.902 26.837 23.703
35 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
36 10.054 -20.342 10.054 30.396 -14.124 11.039 1.000
0.000 -3.084 17.258 27.312 24.835
36 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
37 10.244 -19.890 10.244 30.134 -14.627 11.695 1.000
0.000 -2.932 16.958 27.203 26.025
37 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
38 10.422 -20.220 10.422 30.642 -14.928 11.986 1.000
0.000 -2.942 17.278 27.700 26.794
38 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
39 10.971 -19.584 10.971 30.555 -14.240 11.323 1.000
0.000 -2.916 16.668 27.639 27.122
39 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
40 11.869 -14.736 11.869 26.604 -9.563 6.964 1.000
0.000 -2.599 12.137 24.005 27.170
40 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
41 11.949 -17.294 11.949 29.243 -11.473 8.642 1.000
0.000 -2.831 14.463 26.412 27.831
41 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
42 12.412 -13.665 12.412 26.078 -8.272 5.764 1.000
0.000 -2.509 11.157 23.569 28.069
42 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
43 12.636 -17.103 12.636 29.738 -11.379 8.557 1.000
0.000 -2.822 14.281 26.917 28.327
43 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
44 13.037 -12.952 13.037 25.989 -7.858 -13.839 1.000
0.000 -21.697 -8.745 4.292 28.896
44 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
E^0_gap 0.452
E^GW_gap -0.027
DeltaE^GW_gap -0.480
Calculating GW corrections for k-point number : 18
Use an extrapolar approximation to accelerate convergence
with respect to the number of bands included
with extrapolar energy: 0.4389E+02 [eV]
csigme : reading a single slice from file (slower but less memory required)
COHSEX calculation
Self-Consistent on Energies and Wavefunctions
Calculating <nk|Sigma|nk> at k = 0.000 0.250 0.500
bands n = from 1 to 44
calculation status ( 64 to be completed):
-P-0000 csigme : ik = 1 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 2 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 3 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 4 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 5 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 6 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 7 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 8 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 15 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 541282 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02476784
omega twiddle min location = 316 97 1
-P-0000 csigme : ik = 9 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 21 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.500000 number of imaginary
plasmonpole frequencies = 531066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07571786
omega twiddle min location = 1045 5 1
-P-0000 csigme : ik = 10 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 11 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 12 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 13 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 14 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 15 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 16 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 17 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 18 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 19 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 20 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 21 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 22 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 23 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 24 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 25 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 26 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 27 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 28 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 29 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 30 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 31 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 32 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 33 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 34 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 35 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 36 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 37 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 38 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 39 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 40 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 41 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 42 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 43 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 44 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 45 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 46 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 47 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 48 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 49 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 50 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 51 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 52 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 53 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 54 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 55 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 56 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 1 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 543455 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002829
omega twiddle min location = 315 4 1
-P-0000 csigme : ik = 57 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 7 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.000000 number of imaginary
plasmonpole frequencies = 531871 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002857
omega twiddle min location = 376 166 1
-P-0000 csigme : ik = 58 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 59 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 60 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 61 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 62 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 63 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 64 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
csigme : finished the k point loop
k = 0.000 0.250 0.500
Band E_lda <Vxclda> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z
dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -61.112 -28.126 -61.112 -32.986 -47.083 9.297 1.000
0.000 -37.786 -9.660 -70.772 -70.780
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
2 -61.105 -28.109 -61.105 -32.996 -47.062 9.280 1.000
0.000 -37.781 -9.673 -70.778 -70.779
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
3 -61.099 -28.103 -61.099 -32.996 -47.057 9.273 1.000
0.000 -37.783 -9.680 -70.779 -70.774
3 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
4 -33.523 -27.673 -33.523 -5.850 -40.453 3.591 1.000
0.000 -36.862 -9.189 -42.712 -42.732
4 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
5 -33.520 -27.681 -33.520 -5.839 -40.425 3.558 1.000
0.000 -36.868 -9.187 -42.707 -42.724
5 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
6 -33.508 -27.696 -33.508 -5.812 -40.445 3.537 1.000
0.000 -36.907 -9.211 -42.719 -42.716
6 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
7 -33.504 -27.695 -33.504 -5.809 -40.426 3.518 1.000
0.000 -36.908 -9.213 -42.717 -42.707
7 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
8 -33.488 -27.709 -33.488 -5.779 -40.414 3.499 1.000
0.000 -36.915 -9.206 -42.694 -42.695
8 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
9 -33.483 -27.722 -33.483 -5.761 -40.435 3.523 1.000
0.000 -36.912 -9.190 -42.673 -42.674
9 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
10 -33.457 -27.740 -33.457 -5.718 -40.437 3.496 1.000
0.000 -36.942 -9.202 -42.659 -42.668
10 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
11 -33.454 -27.746 -33.454 -5.709 -40.449 3.513 1.000
0.000 -36.936 -9.191 -42.645 -42.644
11 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
12 -33.437 -27.761 -33.437 -5.676 -40.429 3.467 1.000
0.000 -36.962 -9.201 -42.638 -42.628
12 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
13 -3.815 -11.708 -3.815 7.893 -18.325 -0.697 1.000
0.000 -19.022 -7.314 -11.130 -11.133
13 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
14 -3.789 -11.711 -3.789 7.922 -18.321 -0.712 1.000
0.000 -19.033 -7.322 -11.111 -11.118
14 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
15 0.338 -12.023 0.338 12.361 -16.869 -2.386 1.000
0.000 -19.255 -7.232 -6.894 -6.942
15 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
16 0.668 -12.002 0.668 12.669 -16.640 -2.603 1.000
0.000 -19.243 -7.241 -6.574 -6.600
16 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
17 1.304 -12.641 1.304 13.945 -17.160 -2.937 1.000
0.000 -20.097 -7.456 -6.152 -6.194
17 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
18 2.762 -12.019 2.762 14.781 -15.583 -3.655 1.000
0.000 -19.238 -7.219 -4.457 -4.896
18 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
19 2.806 -12.822 2.806 15.628 -16.450 -4.005 1.000
0.000 -20.454 -7.633 -4.826 -4.538
19 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
20 3.338 -12.486 3.338 15.824 -15.877 -4.093 1.000
0.000 -19.970 -7.484 -4.146 -4.256
20 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
21 3.898 -12.578 3.898 16.476 -15.558 -4.578 1.000
0.000 -20.136 -7.558 -3.660 -3.783
21 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
22 4.836 -12.977 4.836 17.813 -15.567 -5.266 1.000
0.000 -20.833 -7.856 -3.020 -3.237
22 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
23 6.016 -14.942 6.016 20.958 -16.779 -6.781 1.000
0.000 -23.560 -8.618 -2.602 -3.231
23 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
24 6.134 -14.834 6.134 20.969 -16.605 -6.774 1.000
0.000 -23.379 -8.545 -2.410 -2.766
24 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
25 6.366 -14.589 6.366 20.955 -16.464 -6.501 1.000
0.000 -22.966 -8.377 -2.010 -2.503
25 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
26 6.371 -14.711 6.371 21.082 -16.378 -6.823 1.000
0.000 -23.201 -8.490 -2.119 -2.462
26 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
27 6.646 -16.636 6.646 23.282 -17.677 -8.369 1.000
0.000 -26.046 -9.410 -2.764 -2.435
27 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
28 6.706 -16.058 6.706 22.764 -17.117 -8.150 1.000
0.000 -25.267 -9.209 -2.503 -2.373
28 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
29 6.808 -16.520 6.808 23.329 -18.015 -7.740 1.000
0.000 -25.755 -9.235 -2.426 -2.140
29 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
30 7.012 -16.737 7.012 23.749 -17.643 -8.569 1.000
0.000 -26.212 -9.475 -2.463 -2.016
30 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
31 7.106 -15.914 7.106 23.020 -17.264 -7.646 1.000
0.000 -24.910 -8.996 -1.890 -1.798
31 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
32 8.558 -20.029 8.558 28.587 -20.245 -10.538 1.000
0.000 -30.783 -10.754 -2.196 -1.691
32 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
33 8.789 -20.541 8.789 29.330 -20.551 18.403 1.000
0.000 -2.148 18.392 27.181 3.068
33 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
34 9.884 -19.635 9.884 29.519 -14.063 11.068 1.000
0.000 -2.996 16.639 26.524 23.241
34 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
35 9.947 -20.341 9.947 30.289 -14.697 11.681 1.000
0.000 -3.015 17.326 27.273 23.365
35 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
36 9.970 -19.740 9.970 29.710 -14.908 12.036 1.000
0.000 -2.872 16.868 26.838 24.655
36 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
37 10.495 -19.978 10.495 30.473 -14.106 11.073 1.000
0.000 -3.033 16.946 27.440 25.187
37 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
38 10.789 -17.867 10.789 28.656 -12.457 9.610 1.000
0.000 -2.847 15.020 25.809 25.921
38 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
39 10.853 -17.992 10.853 28.845 -12.694 9.819 1.000
0.000 -2.875 15.118 25.971 26.681
39 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
40 11.337 -18.204 11.337 29.541 -12.854 9.997 1.000
0.000 -2.858 15.346 26.683 27.563
40 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
41 11.547 -17.089 11.547 28.636 -11.629 8.825 1.000
0.000 -2.804 14.284 25.832 27.706
41 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
42 11.832 -15.786 11.832 27.618 -10.303 7.593 1.000
0.000 -2.709 13.076 24.908 28.353
42 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
43 12.002 -16.387 12.002 28.389 -10.744 7.977 1.000
0.000 -2.767 13.620 25.622 28.519
43 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
44 12.672 -15.750 12.672 28.422 -10.003 -15.773 1.000
0.000 -25.776 -10.026 2.646 29.256
44 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
E^0_gap 1.095
E^GW_gap -0.658
DeltaE^GW_gap -1.753
Calculating GW corrections for k-point number : 19
Use an extrapolar approximation to accelerate convergence
with respect to the number of bands included
with extrapolar energy: 0.4389E+02 [eV]
csigme : reading a single slice from file (slower but less memory required)
COHSEX calculation
Self-Consistent on Energies and Wavefunctions
Calculating <nk|Sigma|nk> at k = 0.250 0.250 0.500
bands n = from 1 to 44
calculation status ( 64 to be completed):
-P-0000 csigme : ik = 1 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 2 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 3 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 21 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.500000 number of imaginary
plasmonpole frequencies = 531066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07571786
omega twiddle min location = 1045 5 1
-P-0000 csigme : ik = 4 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 5 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 6 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 7 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 8 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 9 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 10 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 15 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 541282 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02476784
omega twiddle min location = 316 97 1
-P-0000 csigme : ik = 11 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 12 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 13 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 14 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 15 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 16 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 17 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 18 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 19 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 20 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 21 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 22 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 23 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 24 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 25 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 26 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 27 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 28 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 29 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 30 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 31 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 32 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 33 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 34 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 35 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 36 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 37 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 38 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 39 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 40 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 41 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 42 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 43 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 44 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 45 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 46 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 47 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 48 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 49 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 50 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 51 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 7 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.000000 number of imaginary
plasmonpole frequencies = 531871 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002857
omega twiddle min location = 376 166 1
-P-0000 csigme : ik = 52 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 53 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 54 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 55 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 56 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 57 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 58 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 1 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 543455 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002829
omega twiddle min location = 315 4 1
-P-0000 csigme : ik = 59 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 60 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 61 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 62 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 63 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 64 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
csigme : finished the k point loop
k = 0.250 0.250 0.500
Band E_lda <Vxclda> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z
dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -61.119 -28.114 -61.119 -33.005 -47.064 9.277 1.000
0.000 -37.787 -9.673 -70.793 -70.799
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
2 -61.108 -28.109 -61.108 -33.000 -47.053 9.274 1.000
0.000 -37.779 -9.671 -70.779 -70.777
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
3 -61.098 -28.104 -61.098 -32.994 -47.043 9.273 1.000
0.000 -37.770 -9.666 -70.764 -70.769
3 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
4 -33.523 -27.656 -33.523 -5.868 -40.421 3.567 1.000
0.000 -36.854 -9.199 -42.722 -42.733
4 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
5 -33.523 -27.650 -33.523 -5.873 -40.369 3.524 1.000
0.000 -36.845 -9.195 -42.718 -42.722
5 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
6 -33.515 -27.664 -33.515 -5.852 -40.415 3.550 1.000
0.000 -36.865 -9.202 -42.717 -42.716
6 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
7 -33.499 -27.678 -33.499 -5.820 -40.393 3.504 1.000
0.000 -36.890 -9.212 -42.710 -42.715
7 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
8 -33.491 -27.702 -33.491 -5.788 -40.414 3.515 1.000
0.000 -36.899 -9.196 -42.687 -42.692
8 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
9 -33.489 -27.702 -33.489 -5.787 -40.421 3.535 1.000
0.000 -36.887 -9.185 -42.673 -42.684
9 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
10 -33.453 -27.739 -33.453 -5.714 -40.423 3.473 1.000
0.000 -36.950 -9.212 -42.665 -42.659
10 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
11 -33.450 -27.730 -33.450 -5.720 -40.415 3.495 1.000
0.000 -36.920 -9.190 -42.640 -42.638
11 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
12 -33.436 -27.751 -33.436 -5.685 -40.423 3.485 1.000
0.000 -36.938 -9.187 -42.623 -42.619
12 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
13 -2.803 -11.729 -2.803 8.927 -17.904 -1.059 1.000
0.000 -18.963 -7.234 -10.037 -10.041
13 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
14 -2.700 -11.750 -2.700 9.049 -17.886 -1.119 1.000
0.000 -19.004 -7.255 -9.955 -9.960
14 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
15 -1.145 -11.834 -1.145 10.688 -17.313 -1.703 1.000
0.000 -19.015 -7.182 -8.327 -8.345
15 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
16 -0.357 -11.928 -0.357 11.571 -17.026 -2.169 1.000
0.000 -19.196 -7.267 -7.625 -7.639
16 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
17 0.108 -11.974 0.108 12.082 -16.879 -2.383 1.000
0.000 -19.263 -7.289 -7.181 -7.204
17 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
18 1.210 -12.177 1.210 13.387 -16.546 -3.117 1.000
0.000 -19.663 -7.486 -6.276 -6.287
18 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
19 3.303 -12.980 3.303 16.284 -16.514 -4.116 1.000
0.000 -20.630 -7.650 -4.347 -4.386
19 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
20 3.627 -12.686 3.627 16.313 -15.927 -4.267 1.000
0.000 -20.195 -7.508 -3.882 -3.982
20 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
21 4.570 -13.629 4.570 18.198 -16.411 -5.143 1.000
0.000 -21.554 -7.925 -3.356 -3.397
21 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
22 5.331 -13.356 5.331 18.687 -15.603 -5.634 1.000
0.000 -21.237 -7.881 -2.550 -3.157
22 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
23 5.614 -13.684 5.614 19.299 -15.735 -6.039 1.000
0.000 -21.774 -8.090 -2.475 -3.118
23 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
24 5.885 -14.759 5.885 20.645 -16.351 -7.004 1.000
0.000 -23.356 -8.596 -2.711 -2.924
24 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
25 6.164 -14.351 6.164 20.515 -16.159 -6.554 1.000
0.000 -22.712 -8.362 -2.197 -2.794
25 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
26 6.291 -15.602 6.291 21.893 -17.451 -7.033 1.000
0.000 -24.484 -8.882 -2.591 -2.686
26 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
27 6.438 -14.544 6.438 20.982 -16.227 -6.786 1.000
0.000 -23.012 -8.468 -2.030 -2.460
27 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
28 6.570 -16.525 6.570 23.094 -18.062 -7.749 1.000
0.000 -25.812 -9.287 -2.718 -2.427
28 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
29 7.548 -18.562 7.548 26.110 -19.085 -9.713 1.000
0.000 -28.798 -10.236 -2.688 -2.278
29 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
30 7.769 -18.772 7.769 26.541 -19.206 -9.892 1.000
0.000 -29.098 -10.326 -2.557 -2.043
30 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
31 8.113 -19.374 8.113 27.486 -19.638 -10.305 1.000
0.000 -29.943 -10.569 -2.456 -1.907
31 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
32 8.411 -19.557 8.411 27.969 -19.506 -10.716 1.000
0.000 -30.222 -10.664 -2.253 -1.645
32 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
33 8.854 -20.313 8.854 29.167 -20.276 18.134 1.000
0.000 -2.142 18.171 27.025 4.474
33 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
34 9.580 -20.589 9.580 30.170 -14.881 11.839 1.000
0.000 -3.042 17.547 27.128 22.728
34 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
35 9.837 -19.634 9.837 29.472 -14.150 11.190 1.000
0.000 -2.960 16.674 26.512 22.816
35 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
36 10.209 -18.525 10.209 28.733 -13.170 10.273 1.000
0.000 -2.897 15.628 25.837 25.961
36 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
37 10.268 -20.083 10.268 30.351 -14.930 12.007 1.000
0.000 -2.923 17.160 27.428 26.544
37 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
38 10.600 -18.638 10.600 29.238 -13.705 10.890 1.000
0.000 -2.815 15.823 26.423 26.601
38 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
39 10.934 -18.077 10.934 29.011 -13.100 10.313 1.000
0.000 -2.787 15.291 26.224 26.706
39 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
40 11.335 -17.154 11.335 28.489 -11.609 8.832 1.000
0.000 -2.778 14.376 25.711 27.104
40 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
41 11.587 -15.556 11.587 27.142 -10.299 7.664 1.000
0.000 -2.635 12.921 24.508 27.767
41 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
42 11.779 -18.403 11.779 30.182 -12.254 9.254 1.000
0.000 -3.000 15.403 27.183 27.836
42 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
43 11.802 -16.966 11.802 28.768 -11.285 8.459 1.000
0.000 -2.826 14.140 25.942 28.047
43 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
44 12.958 -12.914 12.958 25.872 -7.822 -13.700 1.000
0.000 -21.521 -8.608 4.350 28.187
44 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
E^0_gap 0.727
E^GW_gap 0.103
DeltaE^GW_gap -0.624
Calculating GW corrections for k-point number : 20
Use an extrapolar approximation to accelerate convergence
with respect to the number of bands included
with extrapolar energy: 0.4389E+02 [eV]
csigme : reading a single slice from file (slower but less memory required)
COHSEX calculation
Self-Consistent on Energies and Wavefunctions
Calculating <nk|Sigma|nk> at k = 0.500 0.250 0.500
bands n = from 1 to 44
calculation status ( 64 to be completed):
-P-0000 csigme : ik = 1 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 2 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 3 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 4 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 5 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 6 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 7 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 8 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 9 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 10 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 11 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 12 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 13 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 14 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 15 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 541282 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02476784
omega twiddle min location = 316 97 1
-P-0000 csigme : ik = 15 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 21 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.500000 number of imaginary
plasmonpole frequencies = 531066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07571786
omega twiddle min location = 1045 5 1
-P-0000 csigme : ik = 16 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 17 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 18 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 19 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 20 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 21 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 22 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 23 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 24 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 25 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 26 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 27 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 28 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 29 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 30 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 31 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 32 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 33 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 34 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 35 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 36 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 37 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 38 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 39 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 40 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 41 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 42 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 43 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 44 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 45 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 46 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 47 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 48 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 49 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 50 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 51 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 52 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 53 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 54 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 55 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 56 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 57 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 58 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 59 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 60 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 61 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 62 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 1 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 543455 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002829
omega twiddle min location = 315 4 1
-P-0000 csigme : ik = 63 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 7 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.000000 number of imaginary
plasmonpole frequencies = 531871 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002857
omega twiddle min location = 376 166 1
-P-0000 csigme : ik = 64 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
csigme : finished the k point loop
k = 0.500 0.250 0.500
Band E_lda <Vxclda> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z
dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -61.119 -28.097 -61.119 -33.022 -47.016 9.246 1.000
0.000 -37.770 -9.673 -70.792 -70.799
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
2 -61.108 -28.101 -61.108 -33.007 -47.024 9.254 1.000
0.000 -37.771 -9.669 -70.778 -70.776
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
3 -61.098 -28.105 -61.098 -32.993 -47.032 9.261 1.000
0.000 -37.771 -9.666 -70.764 -70.768
3 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
4 -33.523 -27.617 -33.523 -5.906 -40.369 3.554 1.000
0.000 -36.815 -9.197 -42.721 -42.732
4 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
5 -33.523 -27.625 -33.523 -5.898 -40.336 3.517 1.000
0.000 -36.819 -9.194 -42.717 -42.722
5 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
6 -33.515 -27.616 -33.515 -5.899 -40.346 3.529 1.000
0.000 -36.817 -9.200 -42.716 -42.716
6 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
7 -33.499 -27.653 -33.499 -5.846 -40.363 3.499 1.000
0.000 -36.864 -9.212 -42.710 -42.714
7 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
8 -33.491 -27.665 -33.491 -5.826 -40.358 3.497 1.000
0.000 -36.861 -9.196 -42.686 -42.691
8 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
9 -33.489 -27.665 -33.489 -5.823 -40.372 3.522 1.000
0.000 -36.850 -9.184 -42.673 -42.683
9 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
10 -33.453 -27.690 -33.453 -5.763 -40.352 3.451 1.000
0.000 -36.901 -9.211 -42.663 -42.657
10 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
11 -33.450 -27.712 -33.450 -5.739 -40.392 3.491 1.000
0.000 -36.901 -9.189 -42.640 -42.638
11 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
12 -33.436 -27.731 -33.436 -5.705 -40.397 3.479 1.000
0.000 -36.918 -9.187 -42.623 -42.618
12 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
13 -2.803 -11.736 -2.803 8.933 -17.911 -1.060 1.000
0.000 -18.971 -7.235 -10.038 -10.042
13 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
14 -2.700 -11.757 -2.700 9.057 -17.893 -1.120 1.000
0.000 -19.013 -7.256 -9.956 -9.962
14 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
15 -1.145 -11.824 -1.145 10.679 -17.302 -1.703 1.000
0.000 -19.005 -7.181 -8.326 -8.343
15 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
16 -0.357 -11.917 -0.357 11.560 -17.014 -2.169 1.000
0.000 -19.183 -7.266 -7.623 -7.637
16 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
17 0.108 -11.963 0.108 12.071 -16.868 -2.383 1.000
0.000 -19.251 -7.287 -7.180 -7.203
17 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
18 1.210 -12.164 1.210 13.374 -16.532 -3.115 1.000
0.000 -19.648 -7.484 -6.274 -6.284
18 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
19 3.303 -12.971 3.303 16.274 -16.502 -4.119 1.000
0.000 -20.620 -7.650 -4.347 -4.386
19 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
20 3.627 -12.692 3.627 16.319 -15.933 -4.269 1.000
0.000 -20.201 -7.509 -3.882 -3.982
20 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
21 4.570 -13.627 4.570 18.197 -16.409 -5.143 1.000
0.000 -21.552 -7.924 -3.355 -3.395
21 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
22 5.331 -13.355 5.331 18.686 -15.602 -5.634 1.000
0.000 -21.235 -7.880 -2.549 -3.155
22 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
23 5.614 -13.675 5.614 19.290 -15.725 -6.039 1.000
0.000 -21.764 -8.089 -2.474 -3.115
23 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
24 5.885 -14.724 5.885 20.609 -16.316 -7.001 1.000
0.000 -23.317 -8.594 -2.708 -2.923
24 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
25 6.164 -14.363 6.164 20.527 -16.169 -6.557 1.000
0.000 -22.726 -8.363 -2.199 -2.792
25 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
26 6.291 -15.580 6.291 21.871 -17.426 -7.035 1.000
0.000 -24.460 -8.880 -2.589 -2.682
26 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
27 6.438 -14.540 6.438 20.978 -16.222 -6.786 1.000
0.000 -23.008 -8.468 -2.030 -2.456
27 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
28 6.570 -16.490 6.570 23.060 -18.027 -7.746 1.000
0.000 -25.772 -9.282 -2.713 -2.424
28 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
29 7.548 -18.527 7.548 26.075 -19.046 -9.714 1.000
0.000 -28.760 -10.233 -2.685 -2.276
29 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
30 7.769 -18.754 7.769 26.523 -19.185 -9.893 1.000
0.000 -29.078 -10.324 -2.555 -2.039
30 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
31 8.113 -19.343 8.113 27.456 -19.606 -10.302 1.000
0.000 -29.908 -10.565 -2.452 -1.908
31 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
32 8.411 -19.521 8.411 27.932 -19.469 -10.710 1.000
0.000 -30.180 -10.659 -2.247 -1.644
32 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
33 8.854 -20.259 8.854 29.113 -20.221 18.089 1.000
0.000 -2.132 18.127 26.981 4.472
33 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
34 9.580 -20.528 9.580 30.109 -14.828 11.799 1.000
0.000 -3.029 17.499 27.080 22.705
34 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
35 9.837 -19.561 9.837 29.398 -14.088 11.142 1.000
0.000 -2.946 16.615 26.452 22.806
35 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
36 10.209 -18.528 10.209 28.737 -13.173 10.277 1.000
0.000 -2.897 15.632 25.840 25.917
36 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
37 10.268 -20.024 10.268 30.292 -14.879 11.967 1.000
0.000 -2.912 17.113 27.380 26.513
37 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
38 10.600 -18.613 10.600 29.212 -13.680 10.869 1.000
0.000 -2.811 15.802 26.401 26.618
38 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
39 10.934 -18.031 10.934 28.964 -13.059 10.283 1.000
0.000 -2.775 15.255 26.189 26.677
39 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
40 11.335 -17.165 11.335 28.500 -11.617 8.838 1.000
0.000 -2.779 14.386 25.721 27.053
40 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
41 11.587 -15.532 11.587 27.119 -10.279 7.649 1.000
0.000 -2.630 12.902 24.488 27.684
41 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
42 11.779 -18.341 11.779 30.121 -12.202 9.214 1.000
0.000 -2.988 15.353 27.133 27.830
42 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
43 11.802 -16.928 11.802 28.729 -11.252 8.434 1.000
0.000 -2.818 14.110 25.911 28.024
43 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
44 12.958 -12.924 12.958 25.882 -7.830 -13.703 1.000
0.000 -21.533 -8.608 4.349 28.125
44 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
E^0_gap 0.727
E^GW_gap 0.099
DeltaE^GW_gap -0.628
Calculating GW corrections for k-point number : 21
Use an extrapolar approximation to accelerate convergence
with respect to the number of bands included
with extrapolar energy: 0.4389E+02 [eV]
csigme : reading a single slice from file (slower but less memory required)
COHSEX calculation
Self-Consistent on Energies and Wavefunctions
Calculating <nk|Sigma|nk> at k = 0.000 0.500 0.500
bands n = from 1 to 44
calculation status ( 64 to be completed):
-P-0000 csigme : ik = 1 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 21 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.500000 number of imaginary
plasmonpole frequencies = 531066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07571786
omega twiddle min location = 1045 5 1
-P-0000 csigme : ik = 2 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 3 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 4 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 5 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 19 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 531358 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07461173
omega twiddle min location = 627 9 1
-P-0000 csigme : ik = 6 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 7 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 17 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 531006 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07590052
omega twiddle min location = 1065 8 1
-P-0000 csigme : ik = 8 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 9 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 18 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 535014 / 1190281
cppm2par : omega twiddle minval [eV] = 0.03639251
omega twiddle min location = 817 80 1
-P-0000 csigme : ik = 10 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 11 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 12 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 13 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 16 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 534962 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05211832
omega twiddle min location = 126 11 1
-P-0000 csigme : ik = 14 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 15 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 20 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.500000 number of imaginary
plasmonpole frequencies = 526534 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05745152
omega twiddle min location = 749 38 1
-P-0000 csigme : ik = 16 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 15 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.500000 number of imaginary
plasmonpole frequencies = 541282 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02476784
omega twiddle min location = 316 97 1
-P-0000 csigme : ik = 17 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 18 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 14 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.250000 number of imaginary
plasmonpole frequencies = 532066 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07375707
omega twiddle min location = 539 15 1
-P-0000 csigme : ik = 19 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 20 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 21 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 22 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 23 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 24 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 25 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 26 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 12 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 533568 / 1190281
cppm2par : omega twiddle minval [eV] = 0.04305141
omega twiddle min location = 616 13 1
-P-0000 csigme : ik = 27 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 28 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 29 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 30 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 10 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 532140 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01633461
omega twiddle min location = 386 157 1
-P-0000 csigme : ik = 31 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 32 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 33 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 34 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 11 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 535732 / 1190281
cppm2par : omega twiddle minval [eV] = 0.01805060
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 35 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 36 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 37 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 38 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 39 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 40 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 41 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 42 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 9 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 535776 / 1190281
cppm2par : omega twiddle minval [eV] = 0.02053497
omega twiddle min location = 755 44 1
-P-0000 csigme : ik = 43 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 44 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 45 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 46 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 13 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.250000 number of imaginary
plasmonpole frequencies = 528558 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09309194
omega twiddle min location = 434 19 1
-P-0000 csigme : ik = 47 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 48 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 8 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.250000 number of imaginary
plasmonpole frequencies = 539992 / 1190281
cppm2par : omega twiddle minval [eV] = 0.06245255
omega twiddle min location = 574 105 1
-P-0000 csigme : ik = 49 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 7 from file :
og_DS3_SCR
at q-point : 0.000000 0.500000 0.000000 number of imaginary
plasmonpole frequencies = 531871 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002857
omega twiddle min location = 376 166 1
-P-0000 csigme : ik = 50 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 51 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 52 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 53 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 5 from file :
og_DS3_SCR
at q-point : 0.250000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 533434 / 1190281
cppm2par : omega twiddle minval [eV] = 0.12339708
omega twiddle min location = 813 84 1
-P-0000 csigme : ik = 54 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 55 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 3 from file :
og_DS3_SCR
at q-point : 0.500000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 533454 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00003552
omega twiddle min location = 648 39 1
-P-0000 csigme : ik = 56 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 57 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 4 from file :
og_DS3_SCR
at q-point : 0.000000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 535496 / 1190281
cppm2par : omega twiddle minval [eV] = 0.09391771
omega twiddle min location = 916 1 1
-P-0000 csigme : ik = 58 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 59 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 60 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 61 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 2 from file :
og_DS3_SCR
at q-point : 0.250000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 535536 / 1190281
cppm2par : omega twiddle minval [eV] = 0.05550811
omega twiddle min location = 355 362 1
-P-0000 csigme : ik = 62 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 63 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 6 from file :
og_DS3_SCR
at q-point : 0.500000 0.250000 0.000000 number of imaginary
plasmonpole frequencies = 528584 / 1190281
cppm2par : omega twiddle minval [eV] = 0.07709102
omega twiddle min location = 809 76 1
-P-0000 csigme : ik = 64 / 64 done by processor 0
read_screening : reading the slice corresponding to iq = 1 from file :
og_DS3_SCR
at q-point : 0.000000 0.000000 0.000000 number of imaginary
plasmonpole frequencies = 543455 / 1190281
cppm2par : omega twiddle minval [eV] = 0.00002829
omega twiddle min location = 315 4 1
csigme : finished the k point loop
k = 0.000 0.500 0.500
Band E_lda <Vxclda> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z
dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -61.107 -28.116 -61.107 -32.992 -47.052 9.275 1.000
0.000 -37.776 -9.661 -70.768 -70.776
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
2 -61.100 -28.106 -61.100 -32.994 -47.042 9.265 1.000
0.000 -37.777 -9.671 -70.771 -70.772
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
3 -61.092 -28.097 -61.092 -32.995 -47.032 9.252 1.000
0.000 -37.780 -9.683 -70.776 -70.770
3 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
4 -33.526 -27.626 -33.526 -5.901 -40.352 3.529 1.000
0.000 -36.823 -9.197 -42.723 -42.737
4 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
5 -33.520 -27.664 -33.520 -5.856 -40.426 3.579 1.000
0.000 -36.847 -9.183 -42.703 -42.720
5 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
6 -33.511 -27.671 -33.511 -5.841 -40.410 3.532 1.000
0.000 -36.878 -9.208 -42.719 -42.719
6 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
7 -33.502 -27.646 -33.502 -5.855 -40.367 3.511 1.000
0.000 -36.857 -9.211 -42.712 -42.710
7 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
8 -33.495 -27.680 -33.495 -5.815 -40.360 3.483 1.000
0.000 -36.877 -9.197 -42.692 -42.695
8 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
9 -33.484 -27.715 -33.484 -5.769 -40.432 3.536 1.000
0.000 -36.896 -9.181 -42.665 -42.680
9 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
10 -33.454 -27.723 -33.454 -5.731 -40.399 3.450 1.000
0.000 -36.948 -9.226 -42.680 -42.666
10 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
11 -33.449 -27.734 -33.449 -5.715 -40.419 3.499 1.000
0.000 -36.920 -9.186 -42.634 -42.632
11 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
12 -33.435 -27.741 -33.435 -5.695 -40.406 3.476 1.000
0.000 -36.930 -9.189 -42.625 -42.623
12 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
13 -2.719 -11.726 -2.719 9.007 -17.848 -1.073 1.000
0.000 -18.921 -7.196 -9.914 -9.916
13 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
14 -2.209 -11.784 -2.209 9.575 -17.662 -1.353 1.000
0.000 -19.015 -7.231 -9.440 -9.441
14 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
15 -2.002 -11.775 -2.002 9.773 -17.682 -1.350 1.000
0.000 -19.032 -7.256 -9.259 -9.270
15 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
16 -1.164 -11.872 -1.164 10.708 -17.351 -1.850 1.000
0.000 -19.202 -7.330 -8.494 -8.506
16 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
17 1.506 -12.677 1.506 14.183 -17.102 -3.075 1.000
0.000 -20.177 -7.501 -5.995 -6.020
17 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
18 2.391 -12.597 2.391 14.988 -16.340 -3.776 1.000
0.000 -20.115 -7.518 -5.128 -5.173
18 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
19 2.816 -11.774 2.816 14.590 -15.251 -3.633 1.000
0.000 -18.885 -7.110 -4.295 -4.347
19 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
20 3.162 -12.123 3.162 15.285 -15.574 -3.961 1.000
0.000 -19.535 -7.412 -4.250 -4.257
20 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
21 3.850 -12.833 3.850 16.683 -15.935 -4.477 1.000
0.000 -20.412 -7.579 -3.729 -3.783
21 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
22 5.051 -14.020 5.051 19.071 -16.635 -5.629 1.000
0.000 -22.263 -8.243 -3.192 -3.321
22 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
23 5.211 -13.138 5.211 18.349 -15.596 -5.433 1.000
0.000 -21.029 -7.890 -2.679 -3.075
23 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
24 5.365 -13.241 5.365 18.606 -15.336 -5.834 1.000
0.000 -21.170 -7.929 -2.564 -2.997
24 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
25 6.660 -16.932 6.660 23.591 -17.618 -8.952 1.000
0.000 -26.570 -9.639 -2.979 -2.993
25 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
26 6.786 -17.653 6.786 24.439 -18.981 -8.444 1.000
0.000 -27.425 -9.771 -2.986 -2.748
26 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
27 6.920 -16.114 6.920 23.035 -17.590 -7.612 1.000
0.000 -25.202 -9.087 -2.167 -2.670
27 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
28 7.037 -17.183 7.037 24.220 -18.073 -8.777 1.000
0.000 -26.850 -9.667 -2.630 -2.595
28 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
29 7.074 -17.857 7.074 24.930 -18.930 -8.825 1.000
0.000 -27.755 -9.898 -2.825 -2.546
29 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
30 7.230 -15.583 7.230 22.813 -17.006 -7.349 1.000
0.000 -24.355 -8.773 -1.542 -2.484
30 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
31 7.868 -18.899 7.868 26.767 -19.180 -10.131 1.000
0.000 -29.311 -10.412 -2.544 -2.129
31 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
32 8.399 -19.739 8.399 28.139 -19.793 -10.684 1.000
0.000 -30.476 -10.737 -2.338 -1.217
32 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
33 9.064 -20.260 9.064 29.324 -20.248 18.096 1.000
0.000 -2.152 18.108 27.172 4.505
33 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
34 9.517 -20.665 9.517 30.181 -15.013 11.978 1.000
0.000 -3.035 17.630 27.147 23.497
34 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
35 9.935 -19.805 9.935 29.740 -14.787 11.884 1.000
0.000 -2.903 16.901 26.836 23.704
35 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
36 10.054 -20.343 10.054 30.397 -14.123 11.040 1.000
0.000 -3.083 17.259 27.313 24.838
36 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
37 10.244 -19.890 10.244 30.134 -14.627 11.697 1.000
0.000 -2.930 16.960 27.204 26.024
37 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
38 10.422 -20.221 10.422 30.643 -14.927 11.985 1.000
0.000 -2.942 17.279 27.701 26.794
38 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
39 10.971 -19.583 10.971 30.554 -14.239 11.321 1.000
0.000 -2.918 16.666 27.637 27.123
39 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
40 11.869 -14.736 11.869 26.604 -9.562 6.964 1.000
0.000 -2.598 12.138 24.006 27.170
40 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
41 11.949 -17.294 11.949 29.243 -11.472 8.643 1.000
0.000 -2.829 14.465 26.414 27.832
41 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
42 12.412 -13.665 12.412 26.077 -8.272 5.764 1.000
0.000 -2.508 11.157 23.569 28.069
42 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
43 12.636 -17.102 12.636 29.738 -11.379 8.556 1.000
0.000 -2.822 14.280 26.916 28.324
43 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
44 13.037 -12.952 13.037 25.989 -7.858 -13.839 1.000
0.000 -21.697 -8.744 4.293 28.896
44 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
E^0_gap 0.452
E^GW_gap -0.025
DeltaE^GW_gap -0.477
top of valence [eV] 4.68
bottom of conduction [eV] 20.97
Fermi energy [eV] 12.83
New Fermi energy : 4.713369E-01 Ha , 1.282573E+01 eV
New Exchange energy : -3.191931E+01 Ha , -8.685687E+02 eV
writing QP data on file : og_DS4_QPS
-P-0000
-P-0000
================================================================================
-P-0000 == DATASET 5
==================================================================
-P-0000
dtsetcopy : copying area algalch the actual size ( 2) of the index (
1) differs from its standard size ( 0)
dtsetcopy : copying area kberry the actual size ( 20) of the index (
2) differs from its standard size ( 1)
dtsetcopy : copying area nband the actual size ( 21) of the index (
1) differs from its standard size ( 1)
dtsetcopy : copying area mixalch the actual size ( 2) of the index (
1) differs from its standard size ( 0)
dtsetcopy : copying area mixalch the actual size ( 2) of the index (
2) differs from its standard size ( 0)
dtsetcopy : copying area shiftk the actual size ( 8) of the index (
2) differs from its standard size ( 1)
mkfilename : getkss/=0, take file _KSS from output of DATASET 2.
mkfilename : getqps/=0, take file _QPS from output of DATASET 4.
getdim_nloc : deduce lmnmax = 9, lnmax = 3,
lmnmaxso= 9, lnmaxso= 3.
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 single precision arithmetic ; gwpc = 4
Unit cell volume ucvol= 7.2578388E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 45
ecut(hartree)= 14.836 => boxcut(ratio)= 2.07203
==== FFT mesh for densities and potentials ====
FFT mesh divisions ........................ 30 30 45
Augmented FFT divisions ................... 31 31 45
FFT algorithm ............................. 112
FFT cache size ............................ 16
FFT parallelization level ................. 0
Number of processors in my FFT group ...... 1
Index of me in my FFT group ............... 0
No of xy planes in R space treated by me .. 0
No of xy planes in G space treated by me .. 0
MPI communicator for FFT .................. 0
Value of ngfft(15:18) ..................... 0 0 0 0
GW calculation type = 27
zcut to avoid poles in chi0 [eV] = 0.100000
testkss : testing Fortran KSS structure file og_DS2_KSS
-----------------------------------------------
KSS abinit double precision form
generated by ABINIT 5.8.3 header version 57
title of file:
Results from ABINIT code
Ab-initio plane waves calculation
number of atomic species 2
number of atoms 9
Highest angular component +1 3
number of symmetry operations 4
number of plane waves 3001
number of irred k-points 21
number of bands 44
number of spinorial components 1
number of spin polarisations 1
number of density components 1
-----------------------------------------------
testkss: reading occupation numbers ...
symatm: atom number 1 is reached starting at atom
1 2 1 2
symatm: atom number 2 is reached starting at atom
2 1 2 1
symatm: atom number 3 is reached starting at atom
3 3 3 3
symatm: atom number 4 is reached starting at atom
4 7 5 6
symatm: atom number 5 is reached starting at atom
5 6 4 7
symatm: atom number 6 is reached starting at atom
6 5 7 4
symatm: atom number 7 is reached starting at atom
7 4 6 5
symatm: atom number 8 is reached starting at atom
8 9 9 8
symatm: atom number 9 is reached starting at atom
9 8 8 9
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 7.2368304 -4.1781860 0.0000000 G(1)= 0.1381820 0.0000000
0.0000000
R(2)= 0.0000000 8.3563720 0.0000000 G(2)= 0.0690910 0.1196692
0.0000000
R(3)= 0.0000000 0.0000000 12.0016554 G(3)= 0.0000000 0.0000000
0.0833218
Unit cell volume ucvol= 7.2578388E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
Time-reversal symmetry is present
1 0 0 0 1 0 0 0 1 0.0000000 0.0000000 0.0000000
1
1 0 0 -1 -1 0 0 0 -1 0.0000000 0.0000000 0.0000000
1
-1 0 0 0 -1 0 0 0 1 0.0000000 0.0000000 0.0000000
1
-1 0 0 1 1 0 0 0 -1 0.0000000 0.0000000 0.0000000
1
Number of points in the IBZ : 21
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 0.06250
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.03125
4) 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.03125
5) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.06250
6) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.03125
7) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.01563
8) 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.03125
9) 2.50000000E-01 0.00000000E+00 2.50000000E-01 0.12500
10) 5.00000000E-01 0.00000000E+00 2.50000000E-01 0.06250
11) 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.06250
12) 2.50000000E-01 2.50000000E-01 2.50000000E-01 0.12500
13) 5.00000000E-01 2.50000000E-01 2.50000000E-01 0.06250
14) 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.03125
15) 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.01563
16) 2.50000000E-01 0.00000000E+00 5.00000000E-01 0.06250
17) 5.00000000E-01 0.00000000E+00 5.00000000E-01 0.03125
18) 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.03125
19) 2.50000000E-01 2.50000000E-01 5.00000000E-01 0.06250
20) 5.00000000E-01 2.50000000E-01 5.00000000E-01 0.03125
21) 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.01563
together with 4 symmetry operations and time-reversal
yields 64 points in the Brillouin Zone (BZ) :
q-points in irreducible wedge (IBZ) 21
q-points [reciprocal lattice units]:
1 0.000000 0.000000 0.000000
2 0.250000 0.000000 0.000000
3 0.500000 0.000000 0.000000
4 0.000000 0.250000 0.000000
5 0.250000 0.250000 0.000000
6 0.500000 0.250000 0.000000
7 0.000000 0.500000 0.000000
8 0.000000 0.000000 0.250000
9 0.250000 0.000000 0.250000
10 0.500000 0.000000 0.250000
11 0.000000 0.250000 0.250000
12 0.250000 0.250000 0.250000
13 0.500000 0.250000 0.250000
14 0.000000 0.500000 0.250000
15 0.000000 0.000000 0.500000
16 0.250000 0.000000 0.500000
17 0.500000 0.000000 0.500000
18 0.000000 0.250000 0.500000
19 0.250000 0.250000 0.500000
20 0.500000 0.250000 0.500000
21 0.000000 0.500000 0.500000
together with the 4 symmetry operations and inversion
have yielded 64 q-points in Brillouin Zone (BZ):
1 0.000 0.000 0.000 0.250 0.000 0.000 0.250 -0.250 0.000
-0.250 0.000 0.000
5 -0.250 0.250 0.000 0.500 0.000 0.000 0.500 -0.500 0.000
0.000 0.250 0.000
9 0.000 -0.250 0.000 0.250 0.250 0.000 0.250 -0.500 0.000
-0.250 -0.250 0.000
13 -0.250 0.500 0.000 0.500 0.250 0.000 -0.500 -0.250 0.000
0.000 0.500 0.000
17 0.000 0.000 0.250 0.000 0.000 -0.250 0.250 0.000 0.250
0.250 -0.250 -0.250
21 -0.250 0.000 0.250 -0.250 0.250 -0.250 -0.250 0.000 -0.250
-0.250 0.250 0.250
25 0.250 0.000 -0.250 0.250 -0.250 0.250 0.500 0.000 0.250
0.500 -0.500 -0.250
29 -0.500 0.000 -0.250 -0.500 0.500 0.250 0.000 0.250 0.250
0.000 -0.250 -0.250
33 0.000 -0.250 0.250 0.000 0.250 -0.250 0.250 0.250 0.250
0.250 -0.500 -0.250
37 -0.250 -0.250 0.250 -0.250 0.500 -0.250 -0.250 -0.250 -0.250
-0.250 0.500 0.250
41 0.250 0.250 -0.250 0.250 -0.500 0.250 0.500 0.250 0.250
0.500 -0.750 -0.250
45 -0.500 -0.250 0.250 -0.500 0.750 -0.250 0.000 0.500 0.250
0.000 -0.500 -0.250
49 0.000 0.000 0.500 0.250 0.000 0.500 0.250 -0.250 -0.500
-0.250 0.000 0.500
53 -0.250 0.250 -0.500 0.500 0.000 0.500 0.500 -0.500 -0.500
0.000 0.250 0.500
57 0.000 -0.250 -0.500 0.250 0.250 0.500 0.250 -0.500 -0.500
-0.250 -0.250 0.500
61 -0.250 0.500 -0.500 0.500 0.250 0.500 -0.500 -0.250 0.500
0.000 0.500 0.500
Number of points in the IBZ : 21
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 0.06250
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.03125
4) 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.03125
5) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.06250
6) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.03125
7) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.01563
8) 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.03125
9) 2.50000000E-01 0.00000000E+00 2.50000000E-01 0.12500
10) 5.00000000E-01 0.00000000E+00 2.50000000E-01 0.06250
11) 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.06250
12) 2.50000000E-01 2.50000000E-01 2.50000000E-01 0.12500
13) 5.00000000E-01 2.50000000E-01 2.50000000E-01 0.06250
14) 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.03125
15) 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.01563
16) 2.50000000E-01 0.00000000E+00 5.00000000E-01 0.06250
17) 5.00000000E-01 0.00000000E+00 5.00000000E-01 0.03125
18) 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.03125
19) 2.50000000E-01 2.50000000E-01 5.00000000E-01 0.06250
20) 5.00000000E-01 2.50000000E-01 5.00000000E-01 0.03125
21) 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.01563
together with 4 symmetry operations and time-reversal
yields 64 points in the Brillouin Zone (BZ) :
optimal value for ng0sh = 1 2 1
symkpt : found identity, with number 1
symkpt : found identity, with number 1
symkpt : found identity, with number 1
symkpt : found identity, with number 1
symkpt : found identity, with number 1
symkpt : found identity, with number 1
symkpt : found identity, with number 1
symkpt : found identity, with number 1
symkpt : found identity, with number 1
symkpt : found identity, with number 1
symkpt : found identity, with number 1
symkpt : found identity, with number 1
symkpt : found identity, with number 1
setmesh: npwwfn = 2019; Max (m1,m2,m3) = 7 7 10
npweps/npwsigx= 1091; Max (mm1,mm2,mm3)= 6 7 9
mG0 added = 1 2 1
calculated ecutwfn = 14.836 [Ha]
calculated ecutsigx/ecuteps = 9.971 [Ha]
using method = 2 with ecuteff = 49.133 [Ha]
finding a FFT mesh compatible with all the symmetries
setmesh: divisor mesh 1 1 1
setmesh: FFT mesh size selected = 24x 24x 40
total number of points = 23040
==== Info on the G-sphere ====
Number of G vectors ... 1091
Number of shells ...... 82
Time reversal symmetry is used
Shell Tot no. of Gs Cutoff [Ha]
1 1 0.000
2 3 0.137
3 9 0.377
4 21 0.514
5 23 0.548
6 35 0.925
7 41 1.131
8 43 1.233
9 55 1.268
10 61 1.508
11 73 1.610
12 85 1.645
13 97 1.679
14 109 2.056
15 111 2.193
16 123 2.364
17 135 2.570
18 147 2.638
19 159 2.741
20 183 2.775
21 207 3.187
22 219 3.323
23 225 3.392
24 227 3.426
25 239 3.529
26 251 3.700
27 263 3.803
28 287 3.872
29 299 3.940
30 305 4.523
31 317 4.557
32 329 4.626
33 341 4.660
34 365 4.831
35 377 4.900
36 379 4.933
37 391 4.934
38 415 5.037
39 427 5.071
40 439 5.310
41 463 5.448
42 475 5.585
43 487 5.756
44 493 6.030
45 505 6.064
46 529 6.064
47 553 6.133
48 565 6.168
49 577 6.441
50 589 6.579
51 591 6.715
52 603 6.716
53 615 6.818
54 627 7.092
55 651 7.092
56 663 7.161
57 675 7.264
58 699 7.298
59 723 7.572
60 747 7.709
61 759 7.846
62 771 7.915
63 783 7.949
64 807 8.052
65 819 8.223
66 831 8.223
67 843 8.326
68 867 8.326
69 891 8.395
70 915 8.463
71 917 8.771
72 929 9.147
73 953 9.148
74 977 9.353
75 1001 9.354
76 1007 9.423
77 1019 9.456
78 1031 9.456
79 1043 9.560
80 1067 9.833
81 1079 9.901
82 1091 9.971
==== Info on the G-sphere ====
Number of G vectors ... 2019
Number of shells ...... 139
Time reversal symmetry is used
Shell Tot no. of Gs Cutoff [Ha]
1 1 0.000
2 3 0.137
3 9 0.377
4 21 0.514
5 23 0.548
6 35 0.925
7 41 1.131
8 43 1.233
9 55 1.268
10 61 1.508
11 73 1.610
12 85 1.645
13 97 1.679
14 109 2.056
15 111 2.193
16 123 2.364
17 135 2.570
18 147 2.638
19 159 2.741
20 183 2.775
21 207 3.187
22 219 3.323
23 225 3.392
24 227 3.426
25 239 3.529
26 251 3.700
27 263 3.803
28 287 3.872
29 299 3.940
30 305 4.523
31 317 4.557
32 329 4.626
33 341 4.660
34 365 4.831
35 377 4.900
36 379 4.933
37 391 4.934
38 415 5.037
39 427 5.071
40 439 5.310
41 463 5.448
42 475 5.585
43 487 5.756
44 493 6.030
45 505 6.064
46 529 6.064
47 553 6.133
48 565 6.168
49 577 6.441
50 589 6.579
51 591 6.715
52 603 6.716
53 615 6.818
54 627 7.092
55 651 7.092
56 663 7.161
57 675 7.264
58 699 7.298
59 723 7.572
60 747 7.709
61 759 7.846
62 771 7.915
63 783 7.949
64 807 8.052
65 819 8.223
66 831 8.223
67 843 8.326
68 867 8.326
69 891 8.395
70 915 8.463
71 917 8.771
72 929 9.147
73 953 9.148
74 977 9.353
75 1001 9.354
76 1007 9.423
77 1019 9.456
78 1031 9.456
79 1043 9.560
80 1067 9.833
81 1079 9.901
82 1091 9.971
83 1103 10.107
84 1127 10.108
85 1133 10.176
86 1145 10.278
87 1157 10.313
88 1169 10.553
89 1193 10.587
90 1205 10.656
91 1229 10.690
92 1241 10.725
93 1253 10.964
94 1255 11.100
95 1279 11.102
96 1291 11.238
97 1315 11.341
98 1339 11.409
99 1351 11.410
100 1363 11.477
101 1387 11.615
102 1399 11.615
103 1411 11.684
104 1435 11.787
105 1459 11.821
106 1483 12.095
107 1495 12.163
108 1507 12.231
109 1531 12.232
110 1543 12.369
111 1555 12.608
112 1567 12.745
113 1591 12.746
114 1615 12.848
115 1627 12.849
116 1651 12.917
117 1663 13.293
118 1669 13.569
119 1681 13.602
120 1705 13.670
121 1707 13.704
122 1719 13.706
123 1743 13.739
124 1767 13.876
125 1791 13.877
126 1803 13.946
127 1827 13.979
128 1839 14.081
129 1863 14.083
130 1875 14.117
131 1887 14.356
132 1899 14.492
133 1923 14.494
134 1947 14.630
135 1959 14.699
136 1971 14.801
137 1983 14.802
138 1995 14.835
139 2019 14.836
setup_coulombian : cutoff-mode = CRYSTAL
q-points for optical limit: 1
1) 0.000010 0.000020 0.000030
================================================================================
- hdr_check: checking restart file header for consistency -
current calculation restart file
------------------- ------------
calculation expects a screening | input file contains a screening
. ABINIT code version 5.8.3 | ABINIT code version 5.8.3
. date 20090806 bantot 924 natom 9 | date 20090806 bantot 924 natom
9
nkpt 21 nsym 4 ngfft 30, 30, 45 | nkpt 21 nsym 4 ngfft 45, 45,
60
ntypat 2 ecut_eff 14.8363705 | ntypat 2 ecut_eff 30.0000000
usepaw 0 | usepaw 0
usewvl 0 | usewvl 0
rprimd: | rprimd:
7.2368304 -4.1781860 0.0000000 | 7.2368304 -4.1781860
0.0000000
0.0000000 8.3563720 0.0000000 | 0.0000000 8.3563720
0.0000000
0.0000000 0.0000000 12.0016554 | 0.0000000 0.0000000
12.0016554
hdr_check: WARNING -
input ecut_eff= 14.836371 /= disk file ecut_eff= 30.000000.
nband: | nband:
44 44 44 44 44 44 44 44 44 | 44 44 44 44 44 44 44 44
44
44 44 44 44 44 44 44 44 44 | 44 44 44 44 44 44 44 44
44
44 44 44 | 44 44 44
symafm: | symafm:
1 1 1 1 | 1 1 1 1
symrel: | symrel:
1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
1 0 0 -1 -1 0 0 0 -1 | 1 0 0 -1 -1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-1 0 0 1 1 0 0 0 -1 | -1 0 0 1 1 0 0 0 -1
typat: | typat:
1 1 1 2 2 2 2 2 2 | 1 1 1 2 2 2 2 2 2
so_psp : | so_psp :
1 1 | 1 1
istwfk: | istwfk:
1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1
1
1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1
kpt: | kpt:
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.2500000 0.0000000 0.0000000 | 0.2500000 0.0000000
0.0000000
0.5000000 0.0000000 0.0000000 | 0.5000000 0.0000000
0.0000000
0.0000000 0.2500000 0.0000000 | 0.0000000 0.2500000
0.0000000
0.2500000 0.2500000 0.0000000 | 0.2500000 0.2500000
0.0000000
wtk: | wtk:
0.016 0.062 0.031 0.031 0.062 | 0.016 0.062 0.031 0.031 0.062
occ: | occ:
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0
2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 | 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0
0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 | 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
2.0
tnons: | tnons:
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
znucl: | znucl:
24.00 14.00 | 24.00 14.00
pseudopotential atom type 1: | pseudopotential atom type 1:
pspso 0 pspxc 7 | pspso 0 pspxc 7
pspdat 90610 pspcod 6 zion 14.0 | pspdat 90610 pspcod 6 zion
14.0
pseudopotential atom type 2: | pseudopotential atom type 2:
pspso 0 pspxc 7 | pspso 0 pspxc 7
pspdat 90610 pspcod 6 zion 4.0 | pspdat 90610 pspcod 6 zion
4.0
xred: | xred:
-0.5000000 -0.5000000 -0.1666667 | -0.5000000 -0.5000000
-0.1666667
0.0000000 -0.5000000 0.1666667 | 0.0000000 -0.5000000
0.1666667
-0.5000000 0.0000000 -0.5000000 | -0.5000000 0.0000000
-0.5000000
0.3333333 0.1666667 0.1666667 | 0.3333333 0.1666667
0.1666667
-0.3333333 -0.1666667 0.1666667 | -0.3333333 -0.1666667
0.1666667
-0.1666667 0.1666667 -0.1666667 | -0.1666667 0.1666667
-0.1666667
0.1666667 -0.1666667 -0.1666667 | 0.1666667 -0.1666667
-0.1666667
0.1666667 0.3333333 -0.5000000 | 0.1666667 0.3333333
-0.5000000
-0.1666667 -0.3333333 -0.5000000 | -0.1666667 -0.3333333
-0.5000000
================================================================================
==== FFT mesh for oscillator strengths ====
FFT mesh divisions ........................ 24 24 40
Augmented FFT divisions ................... 25 25 40
FFT algorithm ............................. 112
FFT cache size ............................ 16
FFT parallelization level ................. 0
Number of processors in my FFT group ...... 1
Index of me in my FFT group ............... 0
No of xy planes in R space treated by me .. 0
No of xy planes in G space treated by me .. 0
MPI communicator for FFT .................. 0
Value of ngfft(15:18) ..................... 0 0 0 0
top of valence [eV] 9.06
bottom of conduction [eV] 9.35
Fermi energy [eV] 9.21
-P-0000
-P-0000 screening : taking advantage of time-reversal symmetry
-P-0000 Maximum band index for partially occupied states nbvw = 33
-P-0000 Remaining bands to be divided among processors nbcw = 11
-P-0000 Number of bands treated by each node ~ 0
loop over bands done in parallel (assuming time reversal!)
-P-0000 treating 1 bands from 1 up to 1 by node 0
-P-0000 Memory required for wfg= 0.3 [Mb]
m_wfs.F90:172:COMMENT
Wavefunctions in real space are NOT stored in memory!
-P-0000 Memory required for wfg= 10.7 [Mb]
m_wfs.F90:172:COMMENT
Wavefunctions in real space are NOT stored in memory!
rdkss : taking advantage of time reversal symmetry
occupied and unoccupied states stored in two different arrays
rdkss : reading Fortran Kohn-Sham structure file og_DS2_KSS
Kohn Sham Structure double precision file
===============================================================================
ECHO of the ABINIT file header
First record :
.codvsn,headform,fform = 5.8.3 57 502
Second record :
bantot,intxc,ixc,natom = 924 0 7 9
ngfft(1:3),nkpt = 45 45 60 21
nspden,nspinor = 1 1
nsppol,nsym,npsp,ntypat = 1 4 2 2
occopt,pertcase,usepaw = 1 0 0
ecut,ecutdg,ecutsm = 3.0000000000E+01 3.0000000000E+01
0.0000000000E+00
ecut_eff = 3.0000000000E+01
qptn(1:3) = 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00
rprimd(1:3,1) = 7.2368304354E+00 -4.1781860000E+00
0.0000000000E+00
rprimd(1:3,2) = 0.0000000000E+00 8.3563720000E+00
0.0000000000E+00
rprimd(1:3,3) = 0.0000000000E+00 0.0000000000E+00
1.2001655445E+01
stmbias,tphysel,tsmear = 0.0000000000E+00 0.0000000000E+00
4.0000000000E-02
Third record :
istwfk= 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1
nband = 44 44 44 44 44 44 44 44 44 44 44 44
44 44 44 44 44 44 44 44 44
npwarr= 3001 3001 3001 3001 3001 3001 3001 3001 3001 3001
3001 3001 3001 3001 3001 3001 3001 3001 3001 3001
3001
so_psp= 1 1
symafm=
1 1 1 1
symrel=
1 0 0 0 1 0 0 0 1 1 0 0 -1 -1 0 0
0 -1
-1 0 0 0 -1 0 0 0 1 -1 0 0 1 1 0 0
0 -1
type = 1 1 1 2 2 2 2 2 2
kptns = (max 50 k-points will be written)
0.000000E+00 0.000000E+00 0.000000E+00
2.500000E-01 0.000000E+00 0.000000E+00
5.000000E-01 0.000000E+00 0.000000E+00
0.000000E+00 2.500000E-01 0.000000E+00
2.500000E-01 2.500000E-01 0.000000E+00
5.000000E-01 2.500000E-01 0.000000E+00
0.000000E+00 5.000000E-01 0.000000E+00
0.000000E+00 0.000000E+00 2.500000E-01
2.500000E-01 0.000000E+00 2.500000E-01
5.000000E-01 0.000000E+00 2.500000E-01
0.000000E+00 2.500000E-01 2.500000E-01
2.500000E-01 2.500000E-01 2.500000E-01
5.000000E-01 2.500000E-01 2.500000E-01
0.000000E+00 5.000000E-01 2.500000E-01
0.000000E+00 0.000000E+00 5.000000E-01
2.500000E-01 0.000000E+00 5.000000E-01
5.000000E-01 0.000000E+00 5.000000E-01
0.000000E+00 2.500000E-01 5.000000E-01
2.500000E-01 2.500000E-01 5.000000E-01
5.000000E-01 2.500000E-01 5.000000E-01
0.000000E+00 5.000000E-01 5.000000E-01
wtk =
0.02 0.06 0.03 0.03 0.06 0.03 0.02 0.03 0.12 0.06
0.06 0.12 0.06 0.03 0.02 0.06 0.03 0.03 0.06 0.03
0.02
occ =
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
tnons =
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
znucl= 24.00 14.00
Pseudopotential info :
title=Cr s/p hamann-type ,d TM type, s orbital is taken as reference
znuclpsp= 24.00, zionpsp= 14.00, pspso= 0, pspdat= 90610, pspcod= 6,
pspxc= 7
lmnmax = 3
title=Si s/p TM type, p orbital is taken as reference lloc=1
znuclpsp= 14.00, zionpsp= 4.00, pspso= 0, pspdat= 90610, pspcod= 6,
pspxc= 7
lmnmax = 3
Last record :
residm,etot,fermie= 2.380293E-12 -2.760711251845E+02 0.000000E+00
xred =
-5.000000E-01 -5.000000E-01 -1.666667E-01
0.000000E+00 -5.000000E-01 1.666667E-01
-5.000000E-01 0.000000E+00 -5.000000E-01
3.333333E-01 1.666667E-01 1.666667E-01
-3.333333E-01 -1.666667E-01 1.666667E-01
-1.666667E-01 1.666667E-01 -1.666667E-01
1.666667E-01 -1.666667E-01 -1.666667E-01
1.666667E-01 3.333333E-01 -5.000000E-01
-1.666667E-01 -3.333333E-01 -5.000000E-01
End the ECHO of the ABINIT file header
===============================================================================
Results from ABINIT code
Ab-initio plane waves calculation
number of electrons 66.00
number of symmetries without inversion 4
number of bands 44
number of plane waves 3001
number of shells 762
maximum angular momentum for PSPs+1 3
Rotations Translations
1 0 0 0 1 0 0 0 1 0.0000000 0.0000000 0.0000000
1 0 0 -1 -1 0 0 0 -1 0.0000000 0.0000000 0.0000000
-1 0 0 0 -1 0 0 0 1 0.0000000 0.0000000 0.0000000
-1 0 0 1 1 0 0 0 -1 0.0000000 0.0000000 0.0000000
shell limit G-vectors [reduced coordinates]
k eigenvalues [eV]
test on the normalization of the wavefunctions
min sum_G |a(n,k,G)| = 0.987030
max sum_G |a(n,k,G)| = 0.999876
test on the orthogonalization of the wavefunctions
min sum_G a(n,k,G)* a(n",k,G) = *********
max sum_G a(n,k,G)* a(n",k,G) = 0.000000
rdkss : COMMENT -
Note that the test on the orthogonalization is not complete
since bands are spread among different processors
CHECK -1 45
WARNING Dtset%mgfftf /= mgfftf
rdqps: reading QP wavefunctions of the previous step
looking for file og_DS4_QPS
Number of iteration(s) already performed: 1
Reading ik 1) k = 0.000 0.000 0.000 is = 1
Reading ik 2) k = 0.250 0.000 0.000 is = 1
Reading ik 3) k = 0.500 0.000 0.000 is = 1
Reading ik 4) k = 0.000 0.250 0.000 is = 1
Reading ik 5) k = 0.250 0.250 0.000 is = 1
Reading ik 6) k = 0.500 0.250 0.000 is = 1
Reading ik 7) k = 0.000 0.500 0.000 is = 1
Reading ik 8) k = 0.000 0.000 0.250 is = 1
Reading ik 9) k = 0.250 0.000 0.250 is = 1
Reading ik 10) k = 0.500 0.000 0.250 is = 1
Reading ik 11) k = 0.000 0.250 0.250 is = 1
Reading ik 12) k = 0.250 0.250 0.250 is = 1
Reading ik 13) k = 0.500 0.250 0.250 is = 1
Reading ik 14) k = 0.000 0.500 0.250 is = 1
Reading ik 15) k = 0.000 0.000 0.500 is = 1
Reading ik 16) k = 0.250 0.000 0.500 is = 1
Reading ik 17) k = 0.500 0.000 0.500 is = 1
Reading ik 18) k = 0.000 0.250 0.500 is = 1
Reading ik 19) k = 0.250 0.250 0.500 is = 1
Reading ik 20) k = 0.500 0.250 0.500 is = 1
Reading ik 21) k = 0.000 0.500 0.500 is = 1
Number of electrons calculated using the QPS density = 65.8221 Expected =
66.0000 ratio = 1.0027
top of valence [eV] 4.68
bottom of conduction [eV] 20.97
Fermi energy [eV] 12.83
# CrSi2: ScQP GW
#
#Structure
acell 8.356372 8.356372 8.356372
rprim 0.86602540378 -0.50000000000 0.0000000000
0.00000000000 1.00000000000 0.0000000000
0.00000000000 0.00000000000 1.4362280000
natom 9
ntypat 2
znucl 24.00 14.00
typat 1 1 1 2 2 2 2 2 2
xred -0.5000000000000000 -0.5000000000000000 -0.1666666666666667
0.0000000000000000 -0.5000000000000000 0.1666666666666667
-0.5000000000000000 0.0000000000000000 -0.5000000000000000
0.3333333333333333 0.1666666666666667 0.1666666666666667
-0.3333333333333333 -0.1666666666666667 0.1666666666666667
-0.1666666666666667 0.1666666666666667 -0.1666666666666667
0.1666666666666667 -0.1666666666666667 -0.1666666666666667
0.1666666666666667 0.3333333333333333 -0.5000000000000000
-0.1666666666666667 -0.3333333333333333
-0.5000000000000000
symmorphi 0
#Parameters common to all runs
nstep 100
ecut 30.00
nband 44
istwfk 21*1
ngkpt 4 4 4
nshiftk 1
shiftk 0.00 0.00 0.00
enunit 2
#GW common settings:
gwcalctyp 27 # 27: COHSEX scf
# 28: plasmon pole model scf
# 29: numerical integral scf
gwpara 2 # always use band parallelization for GW
gwmem 0 # 0: memory economic 1: memory extensive
awtr 1 # use time reversal to reduce CPU time
gwcomp 1 # use extrapolar to reduce states in chi and sig
calcs
gwencomp 1.12 Ha # energy parameter for expolar
ecutwfn 15.00 Ha
ecuteps 10.00 Ha
ecutsigx 15.00 Ha
#Now start all the datasets (do not do wannier which requires serial run)
ndtset 4
jdtset 5 6 7 8
#Self-consistent run to get the density
iscf1 5
toldfe1 1.0d-10
#KSS
iscf2 -2
getden2 1
getwfk2 1
kssform2 3 # must use 3 (c.g.)
tolwfr2 1.0e-10
nbandkss2 44
nbdbuf2 10
npwkss2 3000
#GW iteration 1: special (no getqps)
#SCR
optdriver3 3
getkss3 2
#SIG
optdriver4 4
getkss4 2
getscr4 -1
#GW iteration 2: common for other iterations (getqps new from the first iter)
#SCR
optdriver5 3
getkss5 2
getqps5 4
#SIG
optdriver6 4
getkss6 2
getscr6 5
getqps6 4
#GW iteration 3
#SCR
optdriver7 3
getkss7 2
getqps7 6
#SIG
optdriver8 4
getkss8 2
getscr8 7
getqps8 6
#More GW iteration? Repeat the following
#SCR
# optdriver9 3
# getkss9 2
# getqps9 -1
#SIG
#optdriver10 4
# getkss10 2
# getscr10 -1
* getqps10 -2
# Calculation of the quasiparticle Wannier functions
getden9 1
getwfk9 2 # Must point to lda wavefunction file completely
# consistent with _KSS file generated for GW
getqps9 -1
kptopt9 3 # Must use full-zone k mesh for wannier90
istwfk9 64*1
iscf9 -2
nstep9 0 # Irreducible-zone wavefunctions will be transformed
# using symmetry operations to fill the full zone,
# and must not be modified (for consistency with GW)
tolwfr9 1.0d-10 # Dummy, but necessary
nband9 44 # Must be consistent with nband in quasiparticle GW above
prtwant9 3 # Flag for wannier90 interface with quaisparticles
w90iniprj9 4 # Flag to use hydrogenic or gaussian orbital initial
# projectors (to be specified in *.win file)
w90prtunk9 1 # Flag for producing UNK files necessary for plotting
#Common to all model GW calculations
nkptgw 21
kptgw
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
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
bdgw
1 44
1 44
1 44
1 44
1 44
1 44
1 44
1 44
1 44
1 44
1 44
1 44
1 44
1 44
1 44
1 44
1 44
1 44
1 44
1 44
1 44
- [abinit-forum] FW: COHSEX self-consistency always failed (seg fault), Linhui Ye, 08/06/2009
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