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- From: Hossein Rahnama <horahnama@yahoo.com>
- To: forum@abinit.org
- Subject: [abinit-forum] insufficient virtual memory
- Date: Fri, 6 Jun 2008 16:39:40 +0200
Dear Abinit users,
I want to calculate dielectric tensor according to Rf1 lesson in tutorial.
After running the program, it is stopped and “insufficient virtual memory”
was appeared in the log file.
Please let me know, how I can to solve this problem?
Thank you in advanced,
Rahnama
ABINIT
Give name for formatted input file:
trf1_3.in
Give name for formatted output file:
trf1_3.out
Give root name for generic input files:
trf1_1i
Give root name for generic output files:
trf1_xo
Give root name for generic temporary files:
trf1_x
Version 4.6.5 of ABINIT
(sequential version, prepared for a P6/Linux computer)
Copyright (C) 1998-2005 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/Infos/copyright 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/Infos/contributors.
Please read ~ABINIT/Infos/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .
Starting date : Thu 5 Jun 2008.
- input file -> trf1_3.in
- output file -> trf1_3.out
- root for input files -> trf1_1i
- root for output files -> trf1_xo
instrng : 79 lines of input have been read
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is ../../Psps_for_tests/49in_3_hgh
read the values zionpsp= 3.0 , pspcod= 3 , lmax= 2
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 2 , psp file is ../../Psps_for_tests/8o_6_hgh
read the values zionpsp= 6.0 , pspcod= 3 , lmax= 1
iofn2 : deduce mpsang = 3, n1xccc = 0.
invars1m : enter jdtset= 0
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 3-axis
symaxes : the symmetry operation no. 3 is a 2-axis
symaxes : the symmetry operation no. 4 is a 2-axis
symaxes : the symmetry operation no. 5 is a 2-axis
symaxes : the symmetry operation no. 6 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 7 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 8 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 9 is a 3-axis
symaxes : the symmetry operation no. 10 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 11 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 12 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 13 is an inversion
symspgr : the symmetry operation no. 14 is a -3 axis
symplanes : the symmetry operation no. 15 is an a,b, or c plane
symplanes : the symmetry operation no. 16 is an a,b, or c plane
symplanes : the symmetry operation no. 17 is an a,b, or c plane
symspgr : the symmetry operation no. 18 is a -3 axis
symspgr : the symmetry operation no. 19 is a -3 axis
symspgr : the symmetry operation no. 20 is a -3 axis
symspgr : the symmetry operation no. 21 is a -3 axis
symspgr : the symmetry operation no. 22 is a -3 axis
symspgr : the symmetry operation no. 23 is a -3 axis
symspgr : the symmetry operation no. 24 is a -3 axis
symspgr : the symmetry operation no. 25 is a pure translation
symaxes : the symmetry operation no. 26 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 27 is a 2_1-axis
symaxes : the symmetry operation no. 28 is a 2_1-axis
symaxes : the symmetry operation no. 29 is a 2_1-axis
symaxes : the symmetry operation no. 30 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 31 is a 3-axis
symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 33 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 34 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 35 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 36 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 37 is an inversion
symspgr : the symmetry operation no. 38 is a -3 axis
symplanes : the symmetry operation no. 39 is an a,b, or c plane
symplanes : the symmetry operation no. 40 is an a,b, or c plane
symplanes : the symmetry operation no. 41 is an a,b, or c plane
symspgr : the symmetry operation no. 42 is a -3 axis
symspgr : the symmetry operation no. 43 is a -3 axis
symspgr : the symmetry operation no. 44 is a -3 axis
symspgr : the symmetry operation no. 45 is a -3 axis
symspgr : the symmetry operation no. 46 is a -3 axis
symspgr : the symmetry operation no. 47 is a -3 axis
symspgr : the symmetry operation no. 48 is a -3 axis
symspgr : spgroup= 206 Ia -3 (=Th^7)
getkgrid : length of smallest supercell vector (bohr)= 6.583519E+01
Simple Lattice Grid
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 32 and mkmem = 32, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 32 and mkqmem = 32, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 32 and mk1mem = 32, ground state wf handled in
core.
Symmetries : space group Ia -3 (#206); Bravais cI (body-center cubic)
getkgrid : length of smallest supercell vector (bohr)= 6.583519E+01
Simple Lattice Grid
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 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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
For input ecut= 2.500000E+01 best grid ngfft= 80 80 80
max ecut= 2.915608E+01
getng: value of mgfft= 80 and nfft= 512000
getng: values of ngfft(4),ngfft(5),ngfft(6) 81 81 80
getmpw: optimal value of mpw= 20537
getmpw: optimal value of mpw= 20537
iofn2 : deduce lmnmax = 14, lnmax = 6,
lmnmaxso= 25, lnmaxso= 9.
symq3 : found symmetry 1 preserves q
symq3 : found symmetry 1 + TimeReversal preserves q
symq3 : found symmetry 2 preserves q
symq3 : found symmetry 2 + TimeReversal preserves q
symq3 : found symmetry 3 preserves q
symq3 : found symmetry 3 + TimeReversal preserves q
symq3 : found symmetry 4 preserves q
symq3 : found symmetry 4 + TimeReversal preserves q
symq3 : found symmetry 5 preserves q
symq3 : found symmetry 5 + TimeReversal preserves q
symq3 : found symmetry 6 preserves q
symq3 : found symmetry 6 + TimeReversal preserves q
symq3 : found symmetry 7 preserves q
symq3 : found symmetry 7 + TimeReversal preserves q
symq3 : found symmetry 8 preserves q
symq3 : found symmetry 8 + TimeReversal preserves q
symq3 : found symmetry 9 preserves q
symq3 : found symmetry 9 + TimeReversal preserves q
symq3 : found symmetry 10 preserves q
symq3 : found symmetry 10 + TimeReversal preserves q
symq3 : found symmetry 11 preserves q
symq3 : found symmetry 11 + TimeReversal preserves q
symq3 : found symmetry 12 preserves q
symq3 : found symmetry 12 + TimeReversal preserves q
symq3 : found symmetry 13 preserves q
symq3 : found symmetry 13 + TimeReversal preserves q
symq3 : found symmetry 14 preserves q
symq3 : found symmetry 14 + TimeReversal preserves q
symq3 : found symmetry 15 preserves q
symq3 : found symmetry 15 + TimeReversal preserves q
symq3 : found symmetry 16 preserves q
symq3 : found symmetry 16 + TimeReversal preserves q
symq3 : found symmetry 17 preserves q
symq3 : found symmetry 17 + TimeReversal preserves q
symq3 : found symmetry 18 preserves q
symq3 : found symmetry 18 + TimeReversal preserves q
symq3 : found symmetry 19 preserves q
symq3 : found symmetry 19 + TimeReversal preserves q
symq3 : found symmetry 20 preserves q
symq3 : found symmetry 20 + TimeReversal preserves q
symq3 : found symmetry 21 preserves q
symq3 : found symmetry 21 + TimeReversal preserves q
symq3 : found symmetry 22 preserves q
symq3 : found symmetry 22 + TimeReversal preserves q
symq3 : found symmetry 23 preserves q
symq3 : found symmetry 23 + TimeReversal preserves q
symq3 : found symmetry 24 preserves q
symq3 : found symmetry 24 + TimeReversal preserves q
symq3 : able to use time-reversal symmetry.
(except for gamma, not yet able to use time-reversal symmetry)
memorf : analysis of memory needs
================================================================================
Values of the parameters that define the memory need of the present run (RF).
intxc = 0 iscf = 5 ixc = 1 lmnmax =
6
lnmax = 6 mband = 100 mffmem = 1 mgfft =
80
P mkmem = 32 mkqmem = 32 mk1mem = 32 mpssoang=
3
mpw = 20537 mqgrid = 1201 natom = 40 nfft =
512000
nkpt = 32 nloalg = 4 nspden = 1 nspinor =
1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat =
2
occopt = 1
================================================================================
P This job should need less than 3190.821 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 1002.785 Mbytes ; DEN or POT disk file : 3.908 Mbytes.
================================================================================
Biggest array : cg(disk), with 1002.7852 MBytes.
memana : allocated an array of 1002.785 Mbytes, for testing purposes.
memana : allocated 3190.821 Mbytes, for testing purposes.
The job will continue.
-outvars: echo values of preprocessed input variables --------
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 1.14820000E+02 1.59994000E+01
diemac 9.00000000E+00
ecut 2.50000000E+01 Hartree
irdwfk 1
kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
1.25000000E-01 -1.25000000E-01 1.25000000E-01
3.75000000E-01 -1.25000000E-01 1.25000000E-01
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
3.75000000E-01 1.25000000E-01 3.75000000E-01
-3.75000000E-01 1.25000000E-01 3.75000000E-01
-1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 3.75000000E-01
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
1.25000000E-01 -1.25000000E-01 3.75000000E-01
3.75000000E-01 -1.25000000E-01 3.75000000E-01
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
kptrlen 6.58351923E+01
kptopt 2
kptrlatt 4 0 0 0 4 0 0 0 4
P mkmem 32
P mkqmem 32
P mk1mem 32
natom 40
nband 100
ngfft 80 80 80
nkpt 32
nqpt 1
nstep 20
nsym 24
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 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
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
optdriver 1
rfatpol 1 40
rfdir 1 0 0
rfphon 1
rprim -9.5024915000E+00 9.5024915000E+00 9.5024915000E+00
9.5024915000E+00 -9.5024915000E+00 9.5024915000E+00
9.5024915000E+00 9.5024915000E+00 -9.5024915000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 206
symrel 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0
0 1 0 1 0 0 -1 -1 -1 0 0 1 -1 -1 -1 1 0 0
-1 -1 -1 0 0 1 0 1 0 0 0 1 0 1 0 -1 -1 -1
1 0 0 -1 -1 -1 0 1 0 -1 -1 -1 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 1 0 0 0 0 1 -1 -1 -1
0 1 0 -1 -1 -1 0 0 1 -1 -1 -1 0 1 0 1 0 0
-1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0
0 -1 0 -1 0 0 1 1 1 0 0 -1 1 1 1 -1 0 0
1 1 1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 1 1 1
-1 0 0 1 1 1 0 -1 0 1 1 1 -1 0 0 0 0 -1
0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 1 1 1
0 -1 0 1 1 1 0 0 -1 1 1 1 0 -1 0 -1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.5000000 0.5000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.5000000
0.5000000 0.5000000 0.0000000 0.5000000 0.0000000
0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.5000000 0.5000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.5000000
0.5000000 0.5000000 0.0000000 0.5000000 0.0000000
0.5000000
tolvrs 1.00000000E-06
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2
2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
wtk 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125
xangst 2.5142509738E+00 2.5142509738E+00 2.5142509738E+00
2.5142509738E+00 7.5427529214E+00 7.5427529214E+00
7.5427529214E+00 2.5142509738E+00 7.5427529214E+00
2.5142509738E+00 2.5142509738E+00 7.5427529214E+00
4.6865468188E+00 -4.7000377883E-16 2.5142509738E+00
5.3704570764E+00 4.7000377883E-16 7.5427529214E+00
3.4195512877E-01 4.1125330648E-16 7.5427529214E+00
4.6865468188E+00 5.0285019476E+00 7.5427529214E+00
2.5142509738E+00 4.6865468188E+00 -4.7000377883E-16
7.5427529214E+00 5.3704570764E+00 9.4000755766E-16
2.5142509738E+00 5.3704570764E+00 5.0285019476E+00
7.5427529214E+00 4.6865468188E+00 5.0285019476E+00
-2.3500188941E-16 2.5142509738E+00 4.6865468188E+00
4.7000377883E-16 7.5427529214E+00 5.3704570764E+00
4.7000377883E-16 7.5427529214E+00 3.4195512877E-01
7.0500566824E-16 2.5142509738E+00 9.7150487665E+00
3.9216689303E+00 1.5526787060E+00 3.8430880276E+00
6.1353349649E+00 8.5043251893E+00 6.2139158677E+00
6.1353349649E+00 3.4758232416E+00 3.8430880276E+00
3.9216689303E+00 6.5811806536E+00 6.2139158677E+00
3.9216689303E+00 8.5043251893E+00 1.1854139201E+00
6.1353349649E+00 1.5526787060E+00 8.8715899752E+00
3.8430880276E+00 3.9216689303E+00 1.5526787060E+00
6.2139158677E+00 6.1353349649E+00 8.5043251893E+00
1.1068330173E+00 1.5526787060E+00 6.2139158677E+00
8.9501708780E+00 8.5043251893E+00 3.8430880276E+00
6.2139158677E+00 1.1068330173E+00 1.5526787060E+00
3.8430880276E+00 8.9501708780E+00 8.5043251893E+00
3.8430880276E+00 6.1353349649E+00 3.4758232416E+00
6.2139158677E+00 3.9216689303E+00 6.5811806536E+00
1.1854139201E+00 3.9216689303E+00 8.5043251893E+00
8.8715899752E+00 6.1353349649E+00 1.5526787060E+00
1.5526787060E+00 3.8430880276E+00 3.9216689303E+00
8.5043251893E+00 6.2139158677E+00 6.1353349649E+00
8.5043251893E+00 1.1854139201E+00 3.9216689303E+00
1.5526787060E+00 8.8715899752E+00 6.1353349649E+00
1.5526787060E+00 6.2139158677E+00 1.1068330173E+00
8.5043251893E+00 3.8430880276E+00 8.9501708780E+00
3.4758232416E+00 3.8430880276E+00 6.1353349649E+00
6.5811806536E+00 6.2139158677E+00 3.9216689303E+00
xcart 4.7512457500E+00 4.7512457500E+00 4.7512457500E+00
4.7512457500E+00 1.4253737250E+01 1.4253737250E+01
1.4253737250E+01 4.7512457500E+00 1.4253737250E+01
4.7512457500E+00 4.7512457500E+00 1.4253737250E+01
8.8562899596E+00 -8.8817841970E-16 4.7512457500E+00
1.0148693040E+01 8.8817841970E-16 1.4253737250E+01
6.4620154042E-01 7.7715611724E-16 1.4253737250E+01
8.8562899596E+00 9.5024915000E+00 1.4253737250E+01
4.7512457500E+00 8.8562899596E+00 -8.8817841970E-16
1.4253737250E+01 1.0148693040E+01 1.7763568394E-15
4.7512457500E+00 1.0148693040E+01 9.5024915000E+00
1.4253737250E+01 8.8562899596E+00 9.5024915000E+00
-4.4408920985E-16 4.7512457500E+00 8.8562899596E+00
8.8817841970E-16 1.4253737250E+01 1.0148693040E+01
8.8817841970E-16 1.4253737250E+01 6.4620154042E-01
1.3322676296E-15 4.7512457500E+00 1.8358781460E+01
7.4108802313E+00 2.9341375144E+00 7.2623838463E+00
1.1594102769E+01 1.6070845486E+01 1.1742599154E+01
1.1594102769E+01 6.5683539856E+00 7.2623838463E+00
7.4108802313E+00 1.2436629014E+01 1.1742599154E+01
7.4108802313E+00 1.6070845486E+01 2.2401076537E+00
1.1594102769E+01 2.9341375144E+00 1.6764875346E+01
7.2623838463E+00 7.4108802313E+00 2.9341375144E+00
1.1742599154E+01 1.1594102769E+01 1.6070845486E+01
2.0916112687E+00 2.9341375144E+00 1.1742599154E+01
1.6913371731E+01 1.6070845486E+01 7.2623838463E+00
1.1742599154E+01 2.0916112687E+00 2.9341375144E+00
7.2623838463E+00 1.6913371731E+01 1.6070845486E+01
7.2623838463E+00 1.1594102769E+01 6.5683539856E+00
1.1742599154E+01 7.4108802313E+00 1.2436629014E+01
2.2401076537E+00 7.4108802313E+00 1.6070845486E+01
1.6764875346E+01 1.1594102769E+01 2.9341375144E+00
2.9341375144E+00 7.2623838463E+00 7.4108802313E+00
1.6070845486E+01 1.1742599154E+01 1.1594102769E+01
1.6070845486E+01 2.2401076537E+00 7.4108802313E+00
2.9341375144E+00 1.6764875346E+01 1.1594102769E+01
2.9341375144E+00 1.1742599154E+01 2.0916112687E+00
1.6070845486E+01 7.2623838463E+00 1.6913371731E+01
6.5683539856E+00 7.2623838463E+00 1.1594102769E+01
1.2436629014E+01 1.1742599154E+01 7.4108802313E+00
xred 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
1.5000000000E+00 1.0000000000E+00 1.0000000000E+00
1.0000000000E+00 1.5000000000E+00 1.0000000000E+00
1.0000000000E+00 1.0000000000E+00 5.0000000000E-01
2.5000000000E-01 7.1599831000E-01 4.6599831000E-01
7.5000000000E-01 1.2840016900E+00 5.3400169000E-01
7.5000000000E-01 7.8400169000E-01 3.4001690000E-02
1.2500000000E+00 1.2159983100E+00 9.6599831000E-01
4.6599831000E-01 2.5000000000E-01 7.1599831000E-01
5.3400169000E-01 7.5000000000E-01 1.2840016900E+00
1.0340016900E+00 7.5000000000E-01 7.8400169000E-01
9.6599831000E-01 1.2500000000E+00 1.2159983100E+00
7.1599831000E-01 4.6599831000E-01 2.5000000000E-01
1.2840016900E+00 5.3400169000E-01 7.5000000000E-01
7.8400169000E-01 3.4001690000E-02 7.5000000000E-01
1.2159983100E+00 9.6599831000E-01 2.5000000000E-01
5.3651831000E-01 7.7207457000E-01 5.4433186000E-01
1.4634816900E+00 1.2279254300E+00 1.4556681400E+00
7.2774271000E-01 9.9218645000E-01 9.5566814000E-01
1.2722572900E+00 1.0078135500E+00 1.0443318600E+00
9.6348169000E-01 5.0781355000E-01 1.2355562600E+00
1.0365183100E+00 1.4921864500E+00 7.6444374000E-01
5.4433186000E-01 5.3651831000E-01 7.7207457000E-01
1.4556681400E+00 1.4634816900E+00 1.2279254300E+00
7.7225729000E-01 7.2792543000E-01 2.6444374000E-01
1.2277427100E+00 1.2720745700E+00 1.7355562600E+00
2.6444374000E-01 7.7225729000E-01 7.2792543000E-01
1.7355562600E+00 1.2277427100E+00 1.2720745700E+00
9.5566814000E-01 7.2774271000E-01 9.9218645000E-01
1.0443318600E+00 1.2722572900E+00 1.0078135500E+00
1.2355562600E+00 9.6348169000E-01 5.0781355000E-01
7.6444374000E-01 1.0365183100E+00 1.4921864500E+00
7.7207457000E-01 5.4433186000E-01 5.3651831000E-01
1.2279254300E+00 1.4556681400E+00 1.4634816900E+00
5.0781355000E-01 1.2355562600E+00 9.6348169000E-01
1.4921864500E+00 7.6444374000E-01 1.0365183100E+00
7.2792543000E-01 2.6444374000E-01 7.7225729000E-01
1.2720745700E+00 1.7355562600E+00 1.2277427100E+00
9.9218645000E-01 9.5566814000E-01 7.2774271000E-01
1.0078135500E+00 1.0443318600E+00 1.2722572900E+00
znucl 49.00000 8.00000
================================================================================
chkinp: machine precision is 2.2204460492503131E-16
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1
==================================================================
iofn2 : deduce lmnmax = 14, lnmax = 6,
lmnmaxso= 25, lnmaxso= 9.
Unit cell volume ucvol= 3.4321990E+03 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 25.000 => boxcut(ratio)= 2.15985
- pspatm: opening atomic psp file ../../Psps_for_tests/49in_3_hgh
Hartwigsen-Goedecker-Hutter psp for In, from PRB58, 3641 (1998)
49.00000 3.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.6100000
cc1 = 2.8657770; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.7706020; h11s= 1.2561940; h22s= -0.3972550; h33s= -0.2783290
rrp = 0.8581320; h11p= 0.4944590; h22p= -0.3807890; h33p= 0.0000000
k11p= 0.0663670; k22p= -0.0055630; k33p= 0.0000000
rrd = 1.0886910; h11d= 0.1292080; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0044480; k22d= 0.0000000; k33d= 0.0000000
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm: epsatm= 17.25867767
--- l ekb(1:nproj) -->
0 -0.872822 -0.248925 2.063593
1 -1.350798 1.725815
2 3.321137
pspatm: atomic psp has been read and splines computed
- pspatm: opening atomic psp file ../../Psps_for_tests/8o_6_hgh
Hartwigsen-Goedecker-Hutter psp for O, from PRB58, 3641 (1998)
8.00000 6.00000 10605 znucl, zion, pspdat
3 1 1 0 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.2476210
cc1 = -16.5803180; cc2 = 2.3957010; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.2217860; h11s= 18.2669170; h22s= 0.0000000; h33s= 0.0000000
rrp = 0.2568290; h11p= 0.0000000; h22p= 0.0000000; h33p= 0.0000000
k11p= 0.0044760; k22p= 0.0000000; k33p= 0.0000000
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm: epsatm= 0.06537478
--- l ekb(1:nproj) -->
0 0.706436
pspatm: atomic psp has been read and splines computed
5.33199048E+04 ecore*ucvol(ha*bohr**3)
================================================================================
- hdr_check: checking restart file header for consistency -
current calculation restart file
------------------- ------------
calculation expects a wavefunction | input file contains a wavefunction
ABINIT code version 4.6.5 | ABINIT code version 4.6.5
date 20080605 bantot 3200 natom 40 | date 20080526 bantot 700 natom
40
nkpt 32 nsym 24 ngfft 80, 80, 80 | nkpt 7 nsym 24 ngfft 96, 96, 96
ntypat 2 ecut_eff 25.0000000 | ntypat 2 ecut_eff 40.0000000
usepaw 0 | usepaw 0
rprimd: | rprimd:
-9.5024915 9.5024915 9.5024915 | -9.5024915 9.5024915
9.5024915
9.5024915 -9.5024915 9.5024915 | 9.5024915 -9.5024915
9.5024915
9.5024915 9.5024915 -9.5024915 | 9.5024915 9.5024915
-9.5024915
hdr_check: WARNING -
input nkpt= 32 not equal disk file nkpt= 7
hdr_check: WARNING -
input ecut_eff= 25.000000 /= disk file ecut_eff= 40.000000.
symafm: | symafm:
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 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
0 1 0 0 0 1 1 0 0 | 0 1 0 0 0 1 1 0 0
0 1 0 1 0 0 -1 -1 -1 | 0 1 0 1 0 0 -1 -1 -1
0 0 1 -1 -1 -1 1 0 0 | 0 0 1 -1 -1 -1 1 0 0
-1 -1 -1 0 0 1 0 1 0 | -1 -1 -1 0 0 1 0 1 0
0 0 1 0 1 0 -1 -1 -1 | 0 0 1 0 1 0 -1 -1 -1
1 0 0 -1 -1 -1 0 1 0 | 1 0 0 -1 -1 -1 0 1 0
-1 -1 -1 1 0 0 0 0 1 | -1 -1 -1 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 | 0 0 1 1 0 0 0 1 0
1 0 0 0 0 1 -1 -1 -1 | 1 0 0 0 0 1 -1 -1 -1
0 1 0 -1 -1 -1 0 0 1 | 0 1 0 -1 -1 -1 0 0 1
-1 -1 -1 0 1 0 1 0 0 | -1 -1 -1 0 1 0 1 0 0
-1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1
0 -1 0 0 0 -1 -1 0 0 | 0 -1 0 0 0 -1 -1 0 0
0 -1 0 -1 0 0 1 1 1 | 0 -1 0 -1 0 0 1 1 1
0 0 -1 1 1 1 -1 0 0 | 0 0 -1 1 1 1 -1 0 0
1 1 1 0 0 -1 0 -1 0 | 1 1 1 0 0 -1 0 -1 0
0 0 -1 0 -1 0 1 1 1 | 0 0 -1 0 -1 0 1 1 1
-1 0 0 1 1 1 0 -1 0 | -1 0 0 1 1 1 0 -1 0
1 1 1 -1 0 0 0 0 -1 | 1 1 1 -1 0 0 0 0 -1
0 0 -1 -1 0 0 0 -1 0 | 0 0 -1 -1 0 0 0 -1 0
-1 0 0 0 0 -1 1 1 1 | -1 0 0 0 0 -1 1 1 1
0 -1 0 1 1 1 0 0 -1 | 0 -1 0 1 1 1 0 0 -1
1 1 1 0 -1 0 -1 0 0 | 1 1 1 0 -1 0 -1 0 0
typat: | typat:
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 2 2 2 2 2 2 2 2 | 1 1 1 1 2 2 2 2 2 2 2
2
2 2 2 2 2 2 2 2 2 2 2 2 | 2 2 2 2 2 2 2 2 2 2 2
2
2 2 2 2 | 2 2 2 2
so_typat: | so_typat:
1 1 | 1 1
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
0.5000000 0.0000000 0.5000000 | 0.5000000 0.0000000
0.5000000
0.0000000 0.5000000 0.5000000 | 0.0000000 0.5000000
0.5000000
0.5000000 0.5000000 0.0000000 | 0.5000000 0.5000000
0.0000000
0.5000000 0.5000000 0.0000000 | 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 | 0.5000000 0.0000000
0.5000000
0.0000000 0.5000000 0.5000000 | 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.5000000 0.5000000 | 0.0000000 0.5000000
0.5000000
0.5000000 0.5000000 0.0000000 | 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 | 0.5000000 0.0000000
0.5000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.5000000 0.0000000 0.5000000 | 0.5000000 0.0000000
0.5000000
0.0000000 0.5000000 0.5000000 | 0.0000000 0.5000000
0.5000000
0.5000000 0.5000000 0.0000000 | 0.5000000 0.5000000
0.0000000
0.5000000 0.5000000 0.0000000 | 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 | 0.5000000 0.0000000
0.5000000
0.0000000 0.5000000 0.5000000 | 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.5000000 0.5000000 | 0.0000000 0.5000000
0.5000000
0.5000000 0.5000000 0.0000000 | 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 | 0.5000000 0.0000000
0.5000000
znucl: | znucl:
49.00 8.00 | 49.00 8.00
pseudopotential atom type 1: | pseudopotential atom type 1:
pspso 1 pspxc 1 | pspso 1 pspxc 1
pspdat 10605 pspcod 3 zion 3.0 | pspdat 10605 pspcod 3 zion
3.0
pseudopotential atom type 2: | pseudopotential atom type 2:
pspso 1 pspxc 1 | pspso 1 pspxc 1
pspdat 10605 pspcod 3 zion 6.0 | pspdat 10605 pspcod 3 zion
6.0
xred: | xred:
0.5000000 0.5000000 0.5000000 | 0.5000000 0.5000000
0.5000000
1.5000000 1.0000000 1.0000000 | 1.5000000 1.0000000
1.0000000
1.0000000 1.5000000 1.0000000 | 1.0000000 1.5000000
1.0000000
1.0000000 1.0000000 0.5000000 | 1.0000000 1.0000000
0.5000000
0.2500000 0.7159983 0.4659983 | 0.2500000 0.7159983
0.4659983
0.7500000 1.2840017 0.5340017 | 0.7500000 1.2840017
0.5340017
0.7500000 0.7840017 0.0340017 | 0.7500000 0.7840017
0.0340017
1.2500000 1.2159983 0.9659983 | 1.2500000 1.2159983
0.9659983
0.4659983 0.2500000 0.7159983 | 0.4659983 0.2500000
0.7159983
0.5340017 0.7500000 1.2840017 | 0.5340017 0.7500000
1.2840017
1.0340017 0.7500000 0.7840017 | 1.0340017 0.7500000
0.7840017
0.9659983 1.2500000 1.2159983 | 0.9659983 1.2500000
1.2159983
0.7159983 0.4659983 0.2500000 | 0.7159983 0.4659983
0.2500000
1.2840017 0.5340017 0.7500000 | 1.2840017 0.5340017
0.7500000
0.7840017 0.0340017 0.7500000 | 0.7840017 0.0340017
0.7500000
1.2159983 0.9659983 0.2500000 | 1.2159983 0.9659983
0.2500000
0.5365183 0.7720746 0.5443319 | 0.5365183 0.7720746
0.5443319
1.4634817 1.2279254 1.4556681 | 1.4634817 1.2279254
1.4556681
0.7277427 0.9921864 0.9556681 | 0.7277427 0.9921864
0.9556681
1.2722573 1.0078135 1.0443319 | 1.2722573 1.0078136
1.0443319
0.9634817 0.5078135 1.2355563 | 0.9634817 0.5078135
1.2355563
1.0365183 1.4921864 0.7644437 | 1.0365183 1.4921864
0.7644437
0.5443319 0.5365183 0.7720746 | 0.5443319 0.5365183
0.7720746
1.4556681 1.4634817 1.2279254 | 1.4556681 1.4634817
1.2279254
0.7722573 0.7279254 0.2644437 | 0.7722573 0.7279254
0.2644437
1.2277427 1.2720746 1.7355563 | 1.2277427 1.2720746
1.7355563
0.2644437 0.7722573 0.7279254 | 0.2644437 0.7722573
0.7279254
1.7355563 1.2277427 1.2720746 | 1.7355563 1.2277427
1.2720746
0.9556681 0.7277427 0.9921864 | 0.9556681 0.7277427
0.9921864
1.0443319 1.2722573 1.0078135 | 1.0443319 1.2722573
1.0078136
1.2355563 0.9634817 0.5078135 | 1.2355563 0.9634817
0.5078135
0.7644437 1.0365183 1.4921864 | 0.7644437 1.0365183
1.4921864
0.7720746 0.5443319 0.5365183 | 0.7720746 0.5443319
0.5365183
1.2279254 1.4556681 1.4634817 | 1.2279254 1.4556681
1.4634817
0.5078135 1.2355563 0.9634817 | 0.5078135 1.2355563
0.9634817
1.4921864 0.7644437 1.0365183 | 1.4921864 0.7644437
1.0365183
0.7279254 0.2644437 0.7722573 | 0.7279254 0.2644437
0.7722573
1.2720746 1.7355563 1.2277427 | 1.2720746 1.7355563
1.2277427
0.9921864 0.9556681 0.7277427 | 0.9921864 0.9556681
0.7277427
1.0078135 1.0443319 1.2722573 | 1.0078136 1.0443319
1.2722573
hdr_check: WARNING -
Restart of self-consistent calculation need translated wavefunctions.
Indeed, critical differences between current calculation and
restart file have been detected in:
* the plane-wave cutoff
* the number, position, or weight of k-points
* the format of wavefunctions (istwfk)
================================================================================
wfsinp: inside loop, init ikpt0,isppol0= 1 1
initwf : disk file gives npw= 41523 nband= 100 for k pt number= 1
initwf : 100 bands have been initialized from disk
wfsinp: transfer to ikpt_trial,isppol_trial= 1 1
wfsinp: transfer to ikpt_trial,isppol_trial= 3 1
wfsinp: transfer to ikpt_trial,isppol_trial= 9 1
wfsinp: transfer to ikpt_trial,isppol_trial= 32 1
wfsinp: inside loop, init ikpt0,isppol0= 2 1
initwf : disk file gives npw= 41466 nband= 100 for k pt number= 2
initwf : 100 bands have been initialized from disk
wfsinp: transfer to ikpt_trial,isppol_trial= 2 1
wfsinp: transfer to ikpt_trial,isppol_trial= 5 1
wfsinp: transfer to ikpt_trial,isppol_trial= 6 1
wfsinp: transfer to ikpt_trial,isppol_trial= 17 1
wfsinp: transfer to ikpt_trial,isppol_trial= 18 1
wfsinp: transfer to ikpt_trial,isppol_trial= 21 1
wfsinp: inside loop, init ikpt0,isppol0= 3 1
initwf : disk file gives npw= 41471 nband= 100 for k pt number= 3
initwf : 100 bands have been initialized from disk
wfsinp: transfer to ikpt_trial,isppol_trial= 4 1
wfsinp: transfer to ikpt_trial,isppol_trial= 13 1
wfsinp: transfer to ikpt_trial,isppol_trial= 16 1
wfsinp: inside loop, init ikpt0,isppol0= 4 1
initwf : disk file gives npw= 41471 nband= 100 for k pt number= 4
initwf : 100 bands have been initialized from disk
wfsinp: transfer to ikpt_trial,isppol_trial= 7 1
wfsinp: transfer to ikpt_trial,isppol_trial= 12 1
wfsinp: transfer to ikpt_trial,isppol_trial= 14 1
wfsinp: transfer to ikpt_trial,isppol_trial= 20 1
wfsinp: transfer to ikpt_trial,isppol_trial= 25 1
wfsinp: transfer to ikpt_trial,isppol_trial= 31 1
wfsinp: inside loop, init ikpt0,isppol0= 5 1
initwf : disk file gives npw= 41471 nband= 100 for k pt number= 5
initwf : 100 bands have been initialized from disk
wfsinp: transfer to ikpt_trial,isppol_trial= 8 1
wfsinp: transfer to ikpt_trial,isppol_trial= 10 1
wfsinp: transfer to ikpt_trial,isppol_trial= 15 1
wfsinp: transfer to ikpt_trial,isppol_trial= 19 1
wfsinp: transfer to ikpt_trial,isppol_trial= 28 1
wfsinp: transfer to ikpt_trial,isppol_trial= 29 1
wfsinp: inside loop, init ikpt0,isppol0= 6 1
initwf : disk file gives npw= 41470 nband= 100 for k pt number= 6
initwf : 100 bands have been initialized from disk
wfsinp: transfer to ikpt_trial,isppol_trial= 11 1
wfsinp: transfer to ikpt_trial,isppol_trial= 22 1
wfsinp: transfer to ikpt_trial,isppol_trial= 24 1
wfsinp: transfer to ikpt_trial,isppol_trial= 30 1
wfsinp: inside loop, init ikpt0,isppol0= 7 1
initwf : disk file gives npw= 41407 nband= 100 for k pt number= 7
initwf : 100 bands have been initialized from disk
wfsinp: transfer to ikpt_trial,isppol_trial= 23 1
wfsinp: transfer to ikpt_trial,isppol_trial= 26 1
wfsinp: transfer to ikpt_trial,isppol_trial= 27 1
- newkpt: read input wf with ikpt,npw= 1 20521, make ikpt,npw= 1 20521
- newkpt: read input wf with ikpt,npw= 2 20470, make ikpt,npw= 2 20470
- newkpt: read input wf with ikpt,npw= 3 20521, make ikpt,npw= 3 20521
- newkpt: read input wf with ikpt,npw= 4 20537, make ikpt,npw= 4 20537
- newkpt: read input wf with ikpt,npw= 5 20470, make ikpt,npw= 5 20470
- newkpt: read input wf with ikpt,npw= 6 20470, make ikpt,npw= 6 20470
- newkpt: read input wf with ikpt,npw= 7 20489, make ikpt,npw= 7 20489
- newkpt: read input wf with ikpt,npw= 8 20489, make ikpt,npw= 8 20489
- newkpt: read input wf with ikpt,npw= 9 20521, make ikpt,npw= 9 20521
- newkpt: read input wf with ikpt,npw= 10 20489, make ikpt,npw= 10 20489
- newkpt: read input wf with ikpt,npw= 11 20466, make ikpt,npw= 11 20466
- newkpt: read input wf with ikpt,npw= 12 20489, make ikpt,npw= 12 20489
- newkpt: read input wf with ikpt,npw= 13 20537, make ikpt,npw= 13 20537
- newkpt: read input wf with ikpt,npw= 14 20489, make ikpt,npw= 14 20489
- newkpt: read input wf with ikpt,npw= 15 20489, make ikpt,npw= 15 20489
- newkpt: read input wf with ikpt,npw= 16 20537, make ikpt,npw= 16 20537
- newkpt: read input wf with ikpt,npw= 17 20470, make ikpt,npw= 17 20470
- newkpt: read input wf with ikpt,npw= 18 20470, make ikpt,npw= 18 20470
- newkpt: read input wf with ikpt,npw= 19 20489, make ikpt,npw= 19 20489
- newkpt: read input wf with ikpt,npw= 20 20489, make ikpt,npw= 20 20489
- newkpt: read input wf with ikpt,npw= 21 20470, make ikpt,npw= 21 20470
- newkpt: read input wf with ikpt,npw= 22 20466, make ikpt,npw= 22 20466
- newkpt: read input wf with ikpt,npw= 23 20446, make ikpt,npw= 23 20446
- newkpt: read input wf with ikpt,npw= 24 20466, make ikpt,npw= 24 20466
- newkpt: read input wf with ikpt,npw= 25 20489, make ikpt,npw= 25 20489
- newkpt: read input wf with ikpt,npw= 26 20446, make ikpt,npw= 26 20446
- newkpt: read input wf with ikpt,npw= 27 20446, make ikpt,npw= 27 20446
- newkpt: read input wf with ikpt,npw= 28 20489, make ikpt,npw= 28 20489
- newkpt: read input wf with ikpt,npw= 29 20489, make ikpt,npw= 29 20489
- newkpt: read input wf with ikpt,npw= 30 20466, make ikpt,npw= 30 20466
- newkpt: read input wf with ikpt,npw= 31 20489, make ikpt,npw= 31 20489
- newkpt: read input wf with ikpt,npw= 32 20521, make ikpt,npw= 32 20521
respfn : eigen0 array
isppol= 1, k point number 1
-5.747357E-01 -5.529978E-01 -5.529038E-01 -5.529038E-01
-5.386871E-01 -5.386871E-01 -5.350333E-01 -5.350333E-01
-5.309683E-01 -5.268946E-01 -5.268946E-01 -5.261409E-01
-5.233246E-01 -5.184466E-01 -5.184466E-01 -5.069710E-01
-5.030579E-01 -5.027472E-01 -5.027472E-01 -4.950302E-01
-4.950302E-01 -4.902340E-01 -4.902340E-01 -4.886979E-01
-1.284541E-01 -1.284541E-01 -1.272971E-01 -1.169045E-01
-1.169045E-01 -1.148324E-01 -1.072160E-01 -1.072160E-01
-1.018896E-01 -1.018896E-01 -9.944781E-02 -9.563325E-02
-7.394345E-02 -7.394345E-02 -7.069009E-02 -6.620870E-02
-6.620870E-02 -6.448846E-02 -5.568029E-02 -4.823595E-02
-4.714919E-02 -4.714919E-02 -4.212946E-02 -4.031574E-02
-4.031574E-02 -3.627023E-02 -3.627023E-02 -2.806561E-02
-2.220371E-02 -2.220371E-02 -1.481466E-02 -1.448742E-02
-1.314501E-02 -1.314501E-02 -3.419132E-03 1.158746E-03
1.158746E-03 5.888849E-03 6.088952E-03 6.088952E-03
1.799593E-02 1.929443E-02 2.016110E-02 2.016110E-02
2.492996E-02 2.658626E-02 2.658626E-02 3.071164E-02
3.071164E-02 3.542689E-02 3.542689E-02 3.554780E-02
4.019583E-02 4.316064E-02 4.316064E-02 5.008534E-02
5.008534E-02 5.284716E-02 5.356564E-02 5.488713E-02
5.488713E-02 6.029768E-02 6.029768E-02 6.250143E-02
6.498583E-02 6.498583E-02 7.028360E-02 7.184063E-02
7.184063E-02 7.372496E-02 7.372496E-02 7.397535E-02
1.666118E-01 2.568266E-01 2.578979E-01 2.578979E-01
isppol= 1, k point number 2
-5.658855E-01 -5.658855E-01 -5.554117E-01 -5.554117E-01
-5.387667E-01 -5.387667E-01 -5.319745E-01 -5.319745E-01
-5.298789E-01 -5.298789E-01 -5.239873E-01 -5.239873E-01
-5.177824E-01 -5.177824E-01 -5.134746E-01 -5.134746E-01
-5.032636E-01 -5.032636E-01 -4.972081E-01 -4.972081E-01
-4.943189E-01 -4.943189E-01 -4.909768E-01 -4.909768E-01
-1.249514E-01 -1.249514E-01 -1.176052E-01 -1.176052E-01
-1.152396E-01 -1.152396E-01 -1.132554E-01 -1.132554E-01
-1.115896E-01 -1.115896E-01 -9.955255E-02 -9.955255E-02
-7.455938E-02 -7.455938E-02 -6.669619E-02 -6.669619E-02
-6.118738E-02 -6.118738E-02 -4.854086E-02 -4.854086E-02
-4.338507E-02 -4.338507E-02 -4.076051E-02 -4.076051E-02
-3.559650E-02 -3.559650E-02 -2.600870E-02 -2.600870E-02
-2.092341E-02 -2.092341E-02 -1.629953E-02 -1.629953E-02
-9.389678E-03 -9.389678E-03 -5.373614E-03 -5.373614E-03
-2.280688E-03 -2.280688E-03 4.497889E-03 4.497889E-03
1.071510E-02 1.071510E-02 2.202517E-02 2.202517E-02
2.710315E-02 2.710315E-02 2.993381E-02 2.993381E-02
3.183138E-02 3.183138E-02 3.567978E-02 3.567978E-02
3.948729E-02 3.948729E-02 4.509284E-02 4.509284E-02
5.150307E-02 5.150307E-02 5.288889E-02 5.288889E-02
5.865469E-02 5.865469E-02 6.145588E-02 6.145588E-02
6.845863E-02 6.845863E-02 6.982843E-02 6.982843E-02
7.260386E-02 7.260386E-02 7.466225E-02 7.466225E-02
2.118542E-01 2.118542E-01 2.497064E-01 2.497064E-01
isppol= 1, k point number 3
-5.747357E-01 -5.529978E-01 -5.529038E-01 -5.529038E-01
-5.386871E-01 -5.386871E-01 -5.350333E-01 -5.350333E-01
-5.309683E-01 -5.268946E-01 -5.268946E-01 -5.261409E-01
-5.233246E-01 -5.184466E-01 -5.184466E-01 -5.069710E-01
-5.030579E-01 -5.027472E-01 -5.027472E-01 -4.950302E-01
-4.950302E-01 -4.902340E-01 -4.902340E-01 -4.886979E-01
-1.284541E-01 -1.284541E-01 -1.272971E-01 -1.169045E-01
-1.169045E-01 -1.148324E-01 -1.072160E-01 -1.072160E-01
-1.018896E-01 -1.018896E-01 -9.944781E-02 -9.563325E-02
-7.394345E-02 -7.394345E-02 -7.069009E-02 -6.620870E-02
-6.620870E-02 -6.448846E-02 -5.568029E-02 -4.823595E-02
-4.714919E-02 -4.714919E-02 -4.212946E-02 -4.031574E-02
-4.031574E-02 -3.627023E-02 -3.627023E-02 -2.806561E-02
-2.220371E-02 -2.220371E-02 -1.481466E-02 -1.448742E-02
-1.314501E-02 -1.314501E-02 -3.419132E-03 1.158746E-03
1.158746E-03 5.888849E-03 6.088952E-03 6.088952E-03
1.799593E-02 1.929443E-02 2.016110E-02 2.016110E-02
2.492996E-02 2.658626E-02 2.658626E-02 3.071164E-02
3.071164E-02 3.542689E-02 3.542689E-02 3.554780E-02
4.019583E-02 4.316064E-02 4.316064E-02 5.008534E-02
5.008534E-02 5.284716E-02 5.356564E-02 5.488713E-02
5.488713E-02 6.029768E-02 6.029768E-02 6.250143E-02
6.498583E-02 6.498583E-02 7.028360E-02 7.184063E-02
7.184063E-02 7.372496E-02 7.372496E-02 7.397535E-02
1.666118E-01 2.568266E-01 2.578979E-01 2.578979E-01
isppol= 1, k point number 4
-5.777428E-01 -5.471745E-01 -5.466475E-01 -5.458816E-01
-5.457361E-01 -5.391250E-01 -5.356717E-01 -5.349843E-01
-5.336808E-01 -5.281039E-01 -5.263939E-01 -5.254690E-01
-5.244129E-01 -5.242960E-01 -5.236560E-01 -5.105791E-01
-5.018092E-01 -4.984139E-01 -4.983278E-01 -4.981856E-01
-4.945531E-01 -4.884963E-01 -4.883631E-01 -4.880603E-01
-1.340612E-01 -1.320599E-01 -1.285677E-01 -1.148351E-01
-1.115566E-01 -1.095156E-01 -1.090927E-01 -1.041256E-01
-1.002425E-01 -9.450021E-02 -9.289122E-02 -8.252234E-02
-8.226032E-02 -7.978945E-02 -7.262173E-02 -7.147526E-02
-7.115377E-02 -7.037262E-02 -5.348079E-02 -5.305395E-02
-5.052419E-02 -4.852899E-02 -4.514959E-02 -4.163591E-02
-4.022940E-02 -3.743418E-02 -3.350292E-02 -3.314980E-02
-3.020354E-02 -1.859941E-02 -1.610560E-02 -1.514101E-02
-1.163685E-02 -6.150818E-03 -5.213402E-07 3.642202E-03
5.595553E-03 8.094335E-03 1.151982E-02 1.280189E-02
1.499917E-02 1.612710E-02 1.893135E-02 1.895736E-02
2.123463E-02 2.291857E-02 2.576732E-02 2.972922E-02
3.190881E-02 3.260300E-02 3.509704E-02 3.984422E-02
4.077246E-02 4.154023E-02 4.520787E-02 5.092343E-02
5.171157E-02 5.422275E-02 5.759466E-02 6.127281E-02
6.168730E-02 6.327054E-02 6.327380E-02 6.349568E-02
6.488317E-02 6.539789E-02 6.616974E-02 6.795519E-02
6.883488E-02 7.171022E-02 7.386751E-02 7.418091E-02
1.423318E-01 2.753276E-01 2.757260E-01 2.778847E-01
isppol= 1, k point number 5
-5.658855E-01 -5.658855E-01 -5.554117E-01 -5.554117E-01
-5.387667E-01 -5.387667E-01 -5.319745E-01 -5.319745E-01
-5.298789E-01 -5.298789E-01 -5.239873E-01 -5.239873E-01
-5.177824E-01 -5.177824E-01 -5.134746E-01 -5.134746E-01
-5.032636E-01 -5.032636E-01 -4.972081E-01 -4.972081E-01
-4.943189E-01 -4.943189E-01 -4.909768E-01 -4.909768E-01
-1.249514E-01 -1.249514E-01 -1.176052E-01 -1.176052E-01
-1.152396E-01 -1.152396E-01 -1.132554E-01 -1.132554E-01
-1.115896E-01 -1.115896E-01 -9.955255E-02 -9.955255E-02
-7.455938E-02 -7.455938E-02 -6.669619E-02 -6.669619E-02
-6.118738E-02 -6.118738E-02 -4.854086E-02 -4.854086E-02
-4.338507E-02 -4.338507E-02 -4.076051E-02 -4.076051E-02
-3.559650E-02 -3.559650E-02 -2.600870E-02 -2.600870E-02
-2.092341E-02 -2.092341E-02 -1.629953E-02 -1.629953E-02
-9.389678E-03 -9.389678E-03 -5.373614E-03 -5.373614E-03
-2.280688E-03 -2.280688E-03 4.497889E-03 4.497889E-03
1.071510E-02 1.071510E-02 2.202517E-02 2.202517E-02
2.710315E-02 2.710315E-02 2.993381E-02 2.993381E-02
3.183138E-02 3.183138E-02 3.567978E-02 3.567978E-02
3.948729E-02 3.948729E-02 4.509284E-02 4.509284E-02
5.150307E-02 5.150307E-02 5.288889E-02 5.288889E-02
5.865469E-02 5.865469E-02 6.145588E-02 6.145588E-02
6.845863E-02 6.845863E-02 6.982843E-02 6.982843E-02
7.260386E-02 7.260386E-02 7.466225E-02 7.466225E-02
2.118542E-01 2.118542E-01 2.497064E-01 2.497064E-01
isppol= 1, k point number 6
-5.658855E-01 -5.658855E-01 -5.554117E-01 -5.554117E-01
-5.387667E-01 -5.387667E-01 -5.319745E-01 -5.319745E-01
-5.298789E-01 -5.298789E-01 -5.239873E-01 -5.239873E-01
-5.177824E-01 -5.177824E-01 -5.134746E-01 -5.134746E-01
-5.032636E-01 -5.032636E-01 -4.972081E-01 -4.972081E-01
-4.943189E-01 -4.943189E-01 -4.909768E-01 -4.909768E-01
-1.249514E-01 -1.249514E-01 -1.176052E-01 -1.176052E-01
-1.152396E-01 -1.152396E-01 -1.132554E-01 -1.132554E-01
-1.115896E-01 -1.115896E-01 -9.955255E-02 -9.955255E-02
-7.455938E-02 -7.455938E-02 -6.669619E-02 -6.669619E-02
-6.118738E-02 -6.118738E-02 -4.854086E-02 -4.854086E-02
-4.338507E-02 -4.338507E-02 -4.076051E-02 -4.076051E-02
-3.559650E-02 -3.559650E-02 -2.600870E-02 -2.600870E-02
-2.092341E-02 -2.092341E-02 -1.629953E-02 -1.629953E-02
-9.389678E-03 -9.389678E-03 -5.373614E-03 -5.373614E-03
-2.280688E-03 -2.280688E-03 4.497889E-03 4.497889E-03
1.071510E-02 1.071510E-02 2.202517E-02 2.202517E-02
2.710315E-02 2.710315E-02 2.993381E-02 2.993381E-02
3.183138E-02 3.183138E-02 3.567978E-02 3.567978E-02
3.948729E-02 3.948729E-02 4.509284E-02 4.509284E-02
5.150307E-02 5.150307E-02 5.288889E-02 5.288889E-02
5.865469E-02 5.865469E-02 6.145588E-02 6.145588E-02
6.845863E-02 6.845863E-02 6.982843E-02 6.982843E-02
7.260386E-02 7.260386E-02 7.466225E-02 7.466225E-02
2.118542E-01 2.118542E-01 2.497064E-01 2.497064E-01
isppol= 1, k point number 7
-5.717214E-01 -5.605285E-01 -5.517742E-01 -5.508297E-01
-5.448081E-01 -5.423533E-01 -5.345063E-01 -5.331337E-01
-5.277519E-01 -5.276083E-01 -5.232349E-01 -5.210732E-01
-5.203476E-01 -5.190094E-01 -5.141744E-01 -5.071691E-01
-5.060399E-01 -5.048895E-01 -5.022513E-01 -4.972819E-01
-4.926992E-01 -4.917725E-01 -4.915470E-01 -4.894213E-01
-1.321971E-01 -1.256888E-01 -1.250695E-01 -1.202023E-01
-1.179232E-01 -1.161885E-01 -1.140645E-01 -1.074299E-01
-1.049994E-01 -9.632538E-02 -9.042325E-02 -8.981983E-02
-7.605583E-02 -7.480222E-02 -7.112006E-02 -6.940388E-02
-6.764639E-02 -5.870454E-02 -5.584007E-02 -5.336125E-02
-4.607514E-02 -4.539465E-02 -4.375079E-02 -4.318754E-02
-4.131796E-02 -3.625888E-02 -3.430520E-02 -2.241968E-02
-2.223730E-02 -1.911252E-02 -1.592202E-02 -1.357645E-02
-7.828033E-03 -5.745100E-03 -5.062749E-03 -3.291975E-03
-2.404045E-03 2.687176E-03 6.507155E-03 7.633398E-03
1.198193E-02 1.217223E-02 1.511320E-02 1.988148E-02
2.345846E-02 2.430472E-02 2.694832E-02 2.807711E-02
3.213318E-02 3.494870E-02 3.922417E-02 4.254488E-02
4.276141E-02 4.492983E-02 4.571812E-02 5.008898E-02
5.128481E-02 5.288845E-02 5.533207E-02 5.620087E-02
5.744540E-02 6.111407E-02 6.190373E-02 6.347611E-02
6.557286E-02 6.602956E-02 6.686918E-02 6.702907E-02
7.120871E-02 7.201351E-02 7.307719E-02 7.396910E-02
1.831542E-01 2.318847E-01 2.614159E-01 2.628761E-01
isppol= 1, k point number 8
-5.717401E-01 -5.604541E-01 -5.517499E-01 -5.509016E-01
-5.448886E-01 -5.421794E-01 -5.349456E-01 -5.327727E-01
-5.290235E-01 -5.262474E-01 -5.233724E-01 -5.214417E-01
-5.192942E-01 -5.192602E-01 -5.148331E-01 -5.075721E-01
-5.055733E-01 -5.046202E-01 -5.017962E-01 -4.981560E-01
-4.923308E-01 -4.922277E-01 -4.907083E-01 -4.898396E-01
-1.316548E-01 -1.271267E-01 -1.248558E-01 -1.212649E-01
-1.162734E-01 -1.155877E-01 -1.134241E-01 -1.073022E-01
-1.044438E-01 -1.011447E-01 -8.915432E-02 -8.759407E-02
-7.710139E-02 -7.380835E-02 -7.131009E-02 -7.007002E-02
-6.792076E-02 -5.814897E-02 -5.333784E-02 -5.180848E-02
-5.022416E-02 -4.647172E-02 -4.455408E-02 -4.328029E-02
-4.108147E-02 -3.855152E-02 -2.702756E-02 -2.672757E-02
-2.181500E-02 -1.785688E-02 -1.482640E-02 -1.380008E-02
-1.006091E-02 -4.640334E-03 -3.894602E-03 -2.149683E-03
-8.596540E-04 -5.988925E-04 3.511796E-03 6.515367E-03
1.382284E-02 1.384500E-02 1.778811E-02 1.938233E-02
1.988017E-02 2.394993E-02 2.593197E-02 3.001460E-02
3.383192E-02 3.664973E-02 3.917522E-02 4.142996E-02
4.204910E-02 4.541318E-02 4.588046E-02 4.722569E-02
5.145782E-02 5.466020E-02 5.531343E-02 5.650263E-02
5.865439E-02 5.978291E-02 6.162917E-02 6.317488E-02
6.403231E-02 6.633101E-02 6.801290E-02 6.810187E-02
7.006370E-02 7.211576E-02 7.297841E-02 7.413714E-02
1.831535E-01 2.318511E-01 2.614306E-01 2.630172E-01
isppol= 1, k point number 9
-5.747357E-01 -5.529978E-01 -5.529038E-01 -5.529038E-01
-5.386871E-01 -5.386871E-01 -5.350333E-01 -5.350333E-01
-5.309683E-01 -5.268946E-01 -5.268946E-01 -5.261409E-01
-5.233246E-01 -5.184466E-01 -5.184466E-01 -5.069710E-01
-5.030579E-01 -5.027472E-01 -5.027472E-01 -4.950302E-01
-4.950302E-01 -4.902340E-01 -4.902340E-01 -4.886979E-01
-1.284541E-01 -1.284541E-01 -1.272971E-01 -1.169045E-01
-1.169045E-01 -1.148324E-01 -1.072160E-01 -1.072160E-01
-1.018896E-01 -1.018896E-01 -9.944781E-02 -9.563325E-02
-7.394345E-02 -7.394345E-02 -7.069009E-02 -6.620870E-02
-6.620870E-02 -6.448846E-02 -5.568029E-02 -4.823595E-02
-4.714919E-02 -4.714919E-02 -4.212946E-02 -4.031574E-02
-4.031574E-02 -3.627023E-02 -3.627023E-02 -2.806561E-02
-2.220371E-02 -2.220371E-02 -1.481466E-02 -1.448742E-02
-1.314501E-02 -1.314501E-02 -3.419132E-03 1.158746E-03
1.158746E-03 5.888849E-03 6.088952E-03 6.088952E-03
1.799593E-02 1.929443E-02 2.016110E-02 2.016110E-02
2.492996E-02 2.658626E-02 2.658626E-02 3.071164E-02
3.071164E-02 3.542689E-02 3.542689E-02 3.554780E-02
4.019583E-02 4.316064E-02 4.316064E-02 5.008534E-02
5.008534E-02 5.284716E-02 5.356564E-02 5.488713E-02
5.488713E-02 6.029768E-02 6.029768E-02 6.250143E-02
6.498583E-02 6.498583E-02 7.028360E-02 7.184063E-02
7.184063E-02 7.372496E-02 7.372496E-02 7.397535E-02
1.666118E-01 2.568266E-01 2.578979E-01 2.578979E-01
isppol= 1, k point number 10
-5.717401E-01 -5.604541E-01 -5.517499E-01 -5.509016E-01
-5.448886E-01 -5.421794E-01 -5.349456E-01 -5.327727E-01
-5.290235E-01 -5.262474E-01 -5.233724E-01 -5.214417E-01
-5.192942E-01 -5.192602E-01 -5.148331E-01 -5.075721E-01
-5.055733E-01 -5.046202E-01 -5.017962E-01 -4.981560E-01
-4.923308E-01 -4.922277E-01 -4.907083E-01 -4.898396E-01
-1.316548E-01 -1.271267E-01 -1.248558E-01 -1.212649E-01
-1.162734E-01 -1.155877E-01 -1.134241E-01 -1.073022E-01
-1.044438E-01 -1.011447E-01 -8.915432E-02 -8.759407E-02
-7.710139E-02 -7.380835E-02 -7.131009E-02 -7.007002E-02
-6.792076E-02 -5.814897E-02 -5.333784E-02 -5.180848E-02
-5.022416E-02 -4.647172E-02 -4.455408E-02 -4.328029E-02
-4.108147E-02 -3.855152E-02 -2.702756E-02 -2.672757E-02
-2.181500E-02 -1.785688E-02 -1.482640E-02 -1.380008E-02
-1.006091E-02 -4.640334E-03 -3.894602E-03 -2.149683E-03
-8.596540E-04 -5.988925E-04 3.511796E-03 6.515367E-03
1.382284E-02 1.384500E-02 1.778811E-02 1.938233E-02
1.988017E-02 2.394993E-02 2.593197E-02 3.001460E-02
3.383192E-02 3.664973E-02 3.917522E-02 4.142996E-02
4.204910E-02 4.541318E-02 4.588046E-02 4.722569E-02
5.145782E-02 5.466020E-02 5.531343E-02 5.650263E-02
5.865439E-02 5.978291E-02 6.162917E-02 6.317488E-02
6.403231E-02 6.633101E-02 6.801290E-02 6.810187E-02
7.006370E-02 7.211576E-02 7.297841E-02 7.413714E-02
1.831535E-01 2.318511E-01 2.614306E-01 2.630172E-01
isppol= 1, k point number 11
-5.634073E-01 -5.634073E-01 -5.632635E-01 -5.488116E-01
-5.456095E-01 -5.456095E-01 -5.353782E-01 -5.275545E-01
-5.275545E-01 -5.246463E-01 -5.212204E-01 -5.212204E-01
-5.162775E-01 -5.143840E-01 -5.143840E-01 -5.127293E-01
-5.070271E-01 -5.070271E-01 -4.971878E-01 -4.962744E-01
-4.962744E-01 -4.931151E-01 -4.931151E-01 -4.904958E-01
-1.286767E-01 -1.286767E-01 -1.275795E-01 -1.219238E-01
-1.219238E-01 -1.214747E-01 -1.026934E-01 -1.026934E-01
-1.026151E-01 -9.765520E-02 -9.315097E-02 -9.315097E-02
-8.391008E-02 -7.216094E-02 -6.633524E-02 -6.633524E-02
-6.558199E-02 -6.084936E-02 -5.534872E-02 -5.534872E-02
-4.609320E-02 -4.585235E-02 -4.585235E-02 -3.766071E-02
-3.766071E-02 -3.533929E-02 -2.705300E-02 -2.705300E-02
-2.415841E-02 -2.082955E-02 -1.860576E-02 -1.860576E-02
-9.396010E-03 -3.479374E-03 -3.479374E-03 1.644514E-03
1.644514E-03 2.892873E-03 4.713010E-03 4.713010E-03
7.196882E-03 1.120149E-02 1.120149E-02 2.243610E-02
2.243610E-02 2.508012E-02 2.714670E-02 2.714670E-02
3.032039E-02 3.453734E-02 3.453734E-02 4.152298E-02
4.546162E-02 4.546162E-02 4.951389E-02 5.407760E-02
5.407760E-02 5.459128E-02 5.552946E-02 5.552946E-02
5.968805E-02 6.019076E-02 6.019076E-02 6.390522E-02
6.625783E-02 6.679781E-02 6.679781E-02 6.835458E-02
6.835458E-02 7.127075E-02 7.214946E-02 7.214946E-02
2.201852E-01 2.201852E-01 2.209611E-01 2.745022E-01
isppol= 1, k point number 12
-5.717214E-01 -5.605285E-01 -5.517742E-01 -5.508297E-01
-5.448081E-01 -5.423533E-01 -5.345063E-01 -5.331337E-01
-5.277519E-01 -5.276083E-01 -5.232349E-01 -5.210732E-01
-5.203476E-01 -5.190094E-01 -5.141744E-01 -5.071691E-01
-5.060399E-01 -5.048895E-01 -5.022513E-01 -4.972819E-01
-4.926992E-01 -4.917725E-01 -4.915470E-01 -4.894213E-01
-1.321971E-01 -1.256888E-01 -1.250695E-01 -1.202023E-01
-1.179232E-01 -1.161885E-01 -1.140645E-01 -1.074299E-01
-1.049994E-01 -9.632538E-02 -9.042325E-02 -8.981983E-02
-7.605583E-02 -7.480222E-02 -7.112006E-02 -6.940388E-02
-6.764639E-02 -5.870454E-02 -5.584007E-02 -5.336125E-02
-4.607514E-02 -4.539465E-02 -4.375079E-02 -4.318754E-02
-4.131796E-02 -3.625888E-02 -3.430520E-02 -2.241968E-02
-2.223730E-02 -1.911252E-02 -1.592202E-02 -1.357645E-02
-7.828033E-03 -5.745100E-03 -5.062749E-03 -3.291975E-03
-2.404045E-03 2.687176E-03 6.507155E-03 7.633398E-03
1.198193E-02 1.217223E-02 1.511320E-02 1.988148E-02
2.345846E-02 2.430472E-02 2.694832E-02 2.807711E-02
3.213318E-02 3.494870E-02 3.922417E-02 4.254488E-02
4.276141E-02 4.492983E-02 4.571812E-02 5.008898E-02
5.128481E-02 5.288845E-02 5.533207E-02 5.620087E-02
5.744540E-02 6.111407E-02 6.190373E-02 6.347611E-02
6.557286E-02 6.602956E-02 6.686918E-02 6.702907E-02
7.120871E-02 7.201351E-02 7.307719E-02 7.396910E-02
1.831542E-01 2.318847E-01 2.614159E-01 2.628761E-01
isppol= 1, k point number 13
-5.777428E-01 -5.471745E-01 -5.466475E-01 -5.458816E-01
-5.457361E-01 -5.391250E-01 -5.356717E-01 -5.349843E-01
-5.336808E-01 -5.281039E-01 -5.263939E-01 -5.254690E-01
-5.244129E-01 -5.242960E-01 -5.236560E-01 -5.105791E-01
-5.018092E-01 -4.984139E-01 -4.983278E-01 -4.981856E-01
-4.945531E-01 -4.884963E-01 -4.883631E-01 -4.880603E-01
-1.340612E-01 -1.320599E-01 -1.285677E-01 -1.148351E-01
-1.115566E-01 -1.095156E-01 -1.090927E-01 -1.041256E-01
-1.002425E-01 -9.450021E-02 -9.289122E-02 -8.252234E-02
-8.226032E-02 -7.978945E-02 -7.262173E-02 -7.147526E-02
-7.115377E-02 -7.037262E-02 -5.348079E-02 -5.305395E-02
-5.052419E-02 -4.852899E-02 -4.514959E-02 -4.163591E-02
-4.022940E-02 -3.743418E-02 -3.350292E-02 -3.314980E-02
-3.020354E-02 -1.859941E-02 -1.610560E-02 -1.514101E-02
-1.163685E-02 -6.150818E-03 -5.213402E-07 3.642202E-03
5.595553E-03 8.094335E-03 1.151982E-02 1.280189E-02
1.499917E-02 1.612710E-02 1.893135E-02 1.895736E-02
2.123463E-02 2.291857E-02 2.576732E-02 2.972922E-02
3.190881E-02 3.260300E-02 3.509704E-02 3.984422E-02
4.077246E-02 4.154023E-02 4.520787E-02 5.092343E-02
5.171157E-02 5.422275E-02 5.759466E-02 6.127281E-02
6.168730E-02 6.327054E-02 6.327380E-02 6.349568E-02
6.488317E-02 6.539789E-02 6.616974E-02 6.795519E-02
6.883488E-02 7.171022E-02 7.386751E-02 7.418091E-02
1.423318E-01 2.753276E-01 2.757260E-01 2.778847E-01
isppol= 1, k point number 14
-5.717214E-01 -5.605285E-01 -5.517742E-01 -5.508297E-01
-5.448081E-01 -5.423533E-01 -5.345063E-01 -5.331337E-01
-5.277519E-01 -5.276083E-01 -5.232349E-01 -5.210732E-01
-5.203476E-01 -5.190094E-01 -5.141744E-01 -5.071691E-01
-5.060399E-01 -5.048895E-01 -5.022513E-01 -4.972819E-01
-4.926992E-01 -4.917725E-01 -4.915470E-01 -4.894213E-01
-1.321971E-01 -1.256888E-01 -1.250695E-01 -1.202023E-01
-1.179232E-01 -1.161885E-01 -1.140645E-01 -1.074299E-01
-1.049994E-01 -9.632538E-02 -9.042325E-02 -8.981983E-02
-7.605583E-02 -7.480222E-02 -7.112006E-02 -6.940388E-02
-6.764639E-02 -5.870454E-02 -5.584007E-02 -5.336125E-02
-4.607514E-02 -4.539465E-02 -4.375079E-02 -4.318754E-02
-4.131796E-02 -3.625888E-02 -3.430520E-02 -2.241968E-02
-2.223730E-02 -1.911252E-02 -1.592202E-02 -1.357645E-02
-7.828033E-03 -5.745100E-03 -5.062749E-03 -3.291975E-03
-2.404045E-03 2.687176E-03 6.507155E-03 7.633398E-03
1.198193E-02 1.217223E-02 1.511320E-02 1.988148E-02
2.345846E-02 2.430472E-02 2.694832E-02 2.807711E-02
3.213318E-02 3.494870E-02 3.922417E-02 4.254488E-02
4.276141E-02 4.492983E-02 4.571812E-02 5.008898E-02
5.128481E-02 5.288845E-02 5.533207E-02 5.620087E-02
5.744540E-02 6.111407E-02 6.190373E-02 6.347611E-02
6.557286E-02 6.602956E-02 6.686918E-02 6.702907E-02
7.120871E-02 7.201351E-02 7.307719E-02 7.396910E-02
1.831542E-01 2.318847E-01 2.614159E-01 2.628761E-01
isppol= 1, k point number 15
-5.717401E-01 -5.604541E-01 -5.517499E-01 -5.509016E-01
-5.448886E-01 -5.421794E-01 -5.349456E-01 -5.327727E-01
-5.290235E-01 -5.262474E-01 -5.233724E-01 -5.214417E-01
-5.192942E-01 -5.192602E-01 -5.148331E-01 -5.075721E-01
-5.055733E-01 -5.046202E-01 -5.017962E-01 -4.981560E-01
-4.923308E-01 -4.922277E-01 -4.907083E-01 -4.898396E-01
-1.316548E-01 -1.271267E-01 -1.248558E-01 -1.212649E-01
-1.162734E-01 -1.155877E-01 -1.134241E-01 -1.073022E-01
-1.044438E-01 -1.011447E-01 -8.915432E-02 -8.759407E-02
-7.710139E-02 -7.380835E-02 -7.131009E-02 -7.007002E-02
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-5.022416E-02 -4.647172E-02 -4.455408E-02 -4.328029E-02
-4.108147E-02 -3.855152E-02 -2.702756E-02 -2.672757E-02
-2.181500E-02 -1.785688E-02 -1.482640E-02 -1.380008E-02
-1.006091E-02 -4.640334E-03 -3.894602E-03 -2.149683E-03
-8.596540E-04 -5.988925E-04 3.511796E-03 6.515367E-03
1.382284E-02 1.384500E-02 1.778811E-02 1.938233E-02
1.988017E-02 2.394993E-02 2.593197E-02 3.001460E-02
3.383192E-02 3.664973E-02 3.917522E-02 4.142996E-02
4.204910E-02 4.541318E-02 4.588046E-02 4.722569E-02
5.145782E-02 5.466020E-02 5.531343E-02 5.650263E-02
5.865439E-02 5.978291E-02 6.162917E-02 6.317488E-02
6.403231E-02 6.633101E-02 6.801290E-02 6.810187E-02
7.006370E-02 7.211576E-02 7.297841E-02 7.413714E-02
1.831535E-01 2.318511E-01 2.614306E-01 2.630172E-01
isppol= 1, k point number 16
-5.777428E-01 -5.471745E-01 -5.466475E-01 -5.458816E-01
-5.457361E-01 -5.391250E-01 -5.356717E-01 -5.349843E-01
-5.336808E-01 -5.281039E-01 -5.263939E-01 -5.254690E-01
-5.244129E-01 -5.242960E-01 -5.236560E-01 -5.105791E-01
-5.018092E-01 -4.984139E-01 -4.983278E-01 -4.981856E-01
-4.945531E-01 -4.884963E-01 -4.883631E-01 -4.880603E-01
-1.340612E-01 -1.320599E-01 -1.285677E-01 -1.148351E-01
-1.115566E-01 -1.095156E-01 -1.090927E-01 -1.041256E-01
-1.002425E-01 -9.450021E-02 -9.289122E-02 -8.252234E-02
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-7.115377E-02 -7.037262E-02 -5.348079E-02 -5.305395E-02
-5.052419E-02 -4.852899E-02 -4.514959E-02 -4.163591E-02
-4.022940E-02 -3.743418E-02 -3.350292E-02 -3.314980E-02
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-1.163685E-02 -6.150818E-03 -5.213402E-07 3.642202E-03
5.595553E-03 8.094335E-03 1.151982E-02 1.280189E-02
1.499917E-02 1.612710E-02 1.893135E-02 1.895736E-02
2.123463E-02 2.291857E-02 2.576732E-02 2.972922E-02
3.190881E-02 3.260300E-02 3.509704E-02 3.984422E-02
4.077246E-02 4.154023E-02 4.520787E-02 5.092343E-02
5.171157E-02 5.422275E-02 5.759466E-02 6.127281E-02
6.168730E-02 6.327054E-02 6.327380E-02 6.349568E-02
6.488317E-02 6.539789E-02 6.616974E-02 6.795519E-02
6.883488E-02 7.171022E-02 7.386751E-02 7.418091E-02
1.423318E-01 2.753276E-01 2.757260E-01 2.778847E-01
isppol= 1, k point number 17
-5.658855E-01 -5.658855E-01 -5.554117E-01 -5.554117E-01
-5.387667E-01 -5.387667E-01 -5.319745E-01 -5.319745E-01
-5.298789E-01 -5.298789E-01 -5.239873E-01 -5.239873E-01
-5.177824E-01 -5.177824E-01 -5.134746E-01 -5.134746E-01
-5.032636E-01 -5.032636E-01 -4.972081E-01 -4.972081E-01
-4.943189E-01 -4.943189E-01 -4.909768E-01 -4.909768E-01
-1.249514E-01 -1.249514E-01 -1.176052E-01 -1.176052E-01
-1.152396E-01 -1.152396E-01 -1.132554E-01 -1.132554E-01
-1.115896E-01 -1.115896E-01 -9.955255E-02 -9.955255E-02
-7.455938E-02 -7.455938E-02 -6.669619E-02 -6.669619E-02
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-3.559650E-02 -3.559650E-02 -2.600870E-02 -2.600870E-02
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-9.389678E-03 -9.389678E-03 -5.373614E-03 -5.373614E-03
-2.280688E-03 -2.280688E-03 4.497889E-03 4.497889E-03
1.071510E-02 1.071510E-02 2.202517E-02 2.202517E-02
2.710315E-02 2.710315E-02 2.993381E-02 2.993381E-02
3.183138E-02 3.183138E-02 3.567978E-02 3.567978E-02
3.948729E-02 3.948729E-02 4.509284E-02 4.509284E-02
5.150307E-02 5.150307E-02 5.288889E-02 5.288889E-02
5.865469E-02 5.865469E-02 6.145588E-02 6.145588E-02
6.845863E-02 6.845863E-02 6.982843E-02 6.982843E-02
7.260386E-02 7.260386E-02 7.466225E-02 7.466225E-02
2.118542E-01 2.118542E-01 2.497064E-01 2.497064E-01
isppol= 1, k point number 18
-5.658855E-01 -5.658855E-01 -5.554117E-01 -5.554117E-01
-5.387667E-01 -5.387667E-01 -5.319745E-01 -5.319745E-01
-5.298789E-01 -5.298789E-01 -5.239873E-01 -5.239873E-01
-5.177824E-01 -5.177824E-01 -5.134746E-01 -5.134746E-01
-5.032636E-01 -5.032636E-01 -4.972081E-01 -4.972081E-01
-4.943189E-01 -4.943189E-01 -4.909768E-01 -4.909768E-01
-1.249514E-01 -1.249514E-01 -1.176052E-01 -1.176052E-01
-1.152396E-01 -1.152396E-01 -1.132554E-01 -1.132554E-01
-1.115896E-01 -1.115896E-01 -9.955255E-02 -9.955255E-02
-7.455938E-02 -7.455938E-02 -6.669619E-02 -6.669619E-02
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-9.389678E-03 -9.389678E-03 -5.373614E-03 -5.373614E-03
-2.280688E-03 -2.280688E-03 4.497889E-03 4.497889E-03
1.071510E-02 1.071510E-02 2.202517E-02 2.202517E-02
2.710315E-02 2.710315E-02 2.993381E-02 2.993381E-02
3.183138E-02 3.183138E-02 3.567978E-02 3.567978E-02
3.948729E-02 3.948729E-02 4.509284E-02 4.509284E-02
5.150307E-02 5.150307E-02 5.288889E-02 5.288889E-02
5.865469E-02 5.865469E-02 6.145588E-02 6.145588E-02
6.845863E-02 6.845863E-02 6.982843E-02 6.982843E-02
7.260386E-02 7.260386E-02 7.466225E-02 7.466225E-02
2.118542E-01 2.118542E-01 2.497064E-01 2.497064E-01
isppol= 1, k point number 19
-5.717401E-01 -5.604541E-01 -5.517499E-01 -5.509016E-01
-5.448886E-01 -5.421794E-01 -5.349456E-01 -5.327727E-01
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-8.596540E-04 -5.988925E-04 3.511796E-03 6.515367E-03
1.382284E-02 1.384500E-02 1.778811E-02 1.938233E-02
1.988017E-02 2.394993E-02 2.593197E-02 3.001460E-02
3.383192E-02 3.664973E-02 3.917522E-02 4.142996E-02
4.204910E-02 4.541318E-02 4.588046E-02 4.722569E-02
5.145782E-02 5.466020E-02 5.531343E-02 5.650263E-02
5.865439E-02 5.978291E-02 6.162917E-02 6.317488E-02
6.403231E-02 6.633101E-02 6.801290E-02 6.810187E-02
7.006370E-02 7.211576E-02 7.297841E-02 7.413714E-02
1.831535E-01 2.318511E-01 2.614306E-01 2.630172E-01
isppol= 1, k point number 20
-5.717214E-01 -5.605285E-01 -5.517742E-01 -5.508297E-01
-5.448081E-01 -5.423533E-01 -5.345063E-01 -5.331337E-01
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1.198193E-02 1.217223E-02 1.511320E-02 1.988148E-02
2.345846E-02 2.430472E-02 2.694832E-02 2.807711E-02
3.213318E-02 3.494870E-02 3.922417E-02 4.254488E-02
4.276141E-02 4.492983E-02 4.571812E-02 5.008898E-02
5.128481E-02 5.288845E-02 5.533207E-02 5.620087E-02
5.744540E-02 6.111407E-02 6.190373E-02 6.347611E-02
6.557286E-02 6.602956E-02 6.686918E-02 6.702907E-02
7.120871E-02 7.201351E-02 7.307719E-02 7.396910E-02
1.831542E-01 2.318847E-01 2.614159E-01 2.628761E-01
isppol= 1, k point number 21
-5.658855E-01 -5.658855E-01 -5.554117E-01 -5.554117E-01
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1.071510E-02 1.071510E-02 2.202517E-02 2.202517E-02
2.710315E-02 2.710315E-02 2.993381E-02 2.993381E-02
3.183138E-02 3.183138E-02 3.567978E-02 3.567978E-02
3.948729E-02 3.948729E-02 4.509284E-02 4.509284E-02
5.150307E-02 5.150307E-02 5.288889E-02 5.288889E-02
5.865469E-02 5.865469E-02 6.145588E-02 6.145588E-02
6.845863E-02 6.845863E-02 6.982843E-02 6.982843E-02
7.260386E-02 7.260386E-02 7.466225E-02 7.466225E-02
2.118542E-01 2.118542E-01 2.497064E-01 2.497064E-01
isppol= 1, k point number 22
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1.644514E-03 2.892873E-03 4.713010E-03 4.713010E-03
7.196882E-03 1.120149E-02 1.120149E-02 2.243610E-02
2.243610E-02 2.508012E-02 2.714670E-02 2.714670E-02
3.032039E-02 3.453734E-02 3.453734E-02 4.152298E-02
4.546162E-02 4.546162E-02 4.951389E-02 5.407760E-02
5.407760E-02 5.459128E-02 5.552946E-02 5.552946E-02
5.968805E-02 6.019076E-02 6.019076E-02 6.390522E-02
6.625783E-02 6.679781E-02 6.679781E-02 6.835458E-02
6.835458E-02 7.127075E-02 7.214946E-02 7.214946E-02
2.201852E-01 2.201852E-01 2.209611E-01 2.745022E-01
isppol= 1, k point number 23
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2.423485E-03 4.806164E-03 8.394523E-03 1.016761E-02
1.206006E-02 1.462516E-02 1.667286E-02 1.796464E-02
2.178189E-02 2.318966E-02 2.597014E-02 2.879011E-02
3.055014E-02 3.321850E-02 3.568949E-02 3.997678E-02
4.405552E-02 5.042508E-02 5.210542E-02 5.300367E-02
5.669848E-02 5.684332E-02 5.776906E-02 5.788126E-02
5.991535E-02 6.065030E-02 6.236740E-02 6.345117E-02
6.493217E-02 6.601896E-02 6.812052E-02 6.832780E-02
6.914339E-02 6.939170E-02 6.989283E-02 6.989561E-02
2.068769E-01 2.430155E-01 2.434857E-01 2.448661E-01
isppol= 1, k point number 24
-5.634073E-01 -5.634073E-01 -5.632635E-01 -5.488116E-01
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1.644514E-03 2.892873E-03 4.713010E-03 4.713010E-03
7.196882E-03 1.120149E-02 1.120149E-02 2.243610E-02
2.243610E-02 2.508012E-02 2.714670E-02 2.714670E-02
3.032039E-02 3.453734E-02 3.453734E-02 4.152298E-02
4.546162E-02 4.546162E-02 4.951389E-02 5.407760E-02
5.407760E-02 5.459128E-02 5.552946E-02 5.552946E-02
5.968805E-02 6.019076E-02 6.019076E-02 6.390522E-02
6.625783E-02 6.679781E-02 6.679781E-02 6.835458E-02
6.835458E-02 7.127075E-02 7.214946E-02 7.214946E-02
2.201852E-01 2.201852E-01 2.209611E-01 2.745022E-01
isppol= 1, k point number 25
-5.717214E-01 -5.605285E-01 -5.517742E-01 -5.508297E-01
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1.198193E-02 1.217223E-02 1.511320E-02 1.988148E-02
2.345846E-02 2.430472E-02 2.694832E-02 2.807711E-02
3.213318E-02 3.494870E-02 3.922417E-02 4.254488E-02
4.276141E-02 4.492983E-02 4.571812E-02 5.008898E-02
5.128481E-02 5.288845E-02 5.533207E-02 5.620087E-02
5.744540E-02 6.111407E-02 6.190373E-02 6.347611E-02
6.557286E-02 6.602956E-02 6.686918E-02 6.702907E-02
7.120871E-02 7.201351E-02 7.307719E-02 7.396910E-02
1.831542E-01 2.318847E-01 2.614159E-01 2.628761E-01
isppol= 1, k point number 26
-5.662546E-01 -5.567945E-01 -5.567613E-01 -5.555552E-01
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2.423485E-03 4.806164E-03 8.394523E-03 1.016761E-02
1.206006E-02 1.462516E-02 1.667286E-02 1.796464E-02
2.178189E-02 2.318966E-02 2.597014E-02 2.879011E-02
3.055014E-02 3.321850E-02 3.568949E-02 3.997678E-02
4.405552E-02 5.042508E-02 5.210542E-02 5.300367E-02
5.669848E-02 5.684332E-02 5.776906E-02 5.788126E-02
5.991535E-02 6.065030E-02 6.236740E-02 6.345117E-02
6.493217E-02 6.601896E-02 6.812052E-02 6.832780E-02
6.914339E-02 6.939170E-02 6.989283E-02 6.989561E-02
2.068769E-01 2.430155E-01 2.434857E-01 2.448661E-01
isppol= 1, k point number 27
-5.662546E-01 -5.567945E-01 -5.567613E-01 -5.555552E-01
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2.423485E-03 4.806164E-03 8.394523E-03 1.016761E-02
1.206006E-02 1.462516E-02 1.667286E-02 1.796464E-02
2.178189E-02 2.318966E-02 2.597014E-02 2.879011E-02
3.055014E-02 3.321850E-02 3.568949E-02 3.997678E-02
4.405552E-02 5.042508E-02 5.210542E-02 5.300367E-02
5.669848E-02 5.684332E-02 5.776906E-02 5.788126E-02
5.991535E-02 6.065030E-02 6.236740E-02 6.345117E-02
6.493217E-02 6.601896E-02 6.812052E-02 6.832780E-02
6.914339E-02 6.939170E-02 6.989283E-02 6.989561E-02
2.068769E-01 2.430155E-01 2.434857E-01 2.448661E-01
isppol= 1, k point number 28
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1.382284E-02 1.384500E-02 1.778811E-02 1.938233E-02
1.988017E-02 2.394993E-02 2.593197E-02 3.001460E-02
3.383192E-02 3.664973E-02 3.917522E-02 4.142996E-02
4.204910E-02 4.541318E-02 4.588046E-02 4.722569E-02
5.145782E-02 5.466020E-02 5.531343E-02 5.650263E-02
5.865439E-02 5.978291E-02 6.162917E-02 6.317488E-02
6.403231E-02 6.633101E-02 6.801290E-02 6.810187E-02
7.006370E-02 7.211576E-02 7.297841E-02 7.413714E-02
1.831535E-01 2.318511E-01 2.614306E-01 2.630172E-01
isppol= 1, k point number 29
-5.717401E-01 -5.604541E-01 -5.517499E-01 -5.509016E-01
-5.448886E-01 -5.421794E-01 -5.349456E-01 -5.327727E-01
-5.290235E-01 -5.262474E-01 -5.233724E-01 -5.214417E-01
-5.192942E-01 -5.192602E-01 -5.148331E-01 -5.075721E-01
-5.055733E-01 -5.046202E-01 -5.017962E-01 -4.981560E-01
-4.923308E-01 -4.922277E-01 -4.907083E-01 -4.898396E-01
-1.316548E-01 -1.271267E-01 -1.248558E-01 -1.212649E-01
-1.162734E-01 -1.155877E-01 -1.134241E-01 -1.073022E-01
-1.044438E-01 -1.011447E-01 -8.915432E-02 -8.759407E-02
-7.710139E-02 -7.380835E-02 -7.131009E-02 -7.007002E-02
-6.792076E-02 -5.814897E-02 -5.333784E-02 -5.180848E-02
-5.022416E-02 -4.647172E-02 -4.455408E-02 -4.328029E-02
-4.108147E-02 -3.855152E-02 -2.702756E-02 -2.672757E-02
-2.181500E-02 -1.785688E-02 -1.482640E-02 -1.380008E-02
-1.006091E-02 -4.640334E-03 -3.894602E-03 -2.149683E-03
-8.596540E-04 -5.988925E-04 3.511796E-03 6.515367E-03
1.382284E-02 1.384500E-02 1.778811E-02 1.938233E-02
1.988017E-02 2.394993E-02 2.593197E-02 3.001460E-02
3.383192E-02 3.664973E-02 3.917522E-02 4.142996E-02
4.204910E-02 4.541318E-02 4.588046E-02 4.722569E-02
5.145782E-02 5.466020E-02 5.531343E-02 5.650263E-02
5.865439E-02 5.978291E-02 6.162917E-02 6.317488E-02
6.403231E-02 6.633101E-02 6.801290E-02 6.810187E-02
7.006370E-02 7.211576E-02 7.297841E-02 7.413714E-02
1.831535E-01 2.318511E-01 2.614306E-01 2.630172E-01
isppol= 1, k point number 30
-5.634073E-01 -5.634073E-01 -5.632635E-01 -5.488116E-01
-5.456095E-01 -5.456095E-01 -5.353782E-01 -5.275545E-01
-5.275545E-01 -5.246463E-01 -5.212204E-01 -5.212204E-01
-5.162775E-01 -5.143840E-01 -5.143840E-01 -5.127293E-01
-5.070271E-01 -5.070271E-01 -4.971878E-01 -4.962744E-01
-4.962744E-01 -4.931151E-01 -4.931151E-01 -4.904958E-01
-1.286767E-01 -1.286767E-01 -1.275795E-01 -1.219238E-01
-1.219238E-01 -1.214747E-01 -1.026934E-01 -1.026934E-01
-1.026151E-01 -9.765520E-02 -9.315097E-02 -9.315097E-02
-8.391008E-02 -7.216094E-02 -6.633524E-02 -6.633524E-02
-6.558199E-02 -6.084936E-02 -5.534872E-02 -5.534872E-02
-4.609320E-02 -4.585235E-02 -4.585235E-02 -3.766071E-02
-3.766071E-02 -3.533929E-02 -2.705300E-02 -2.705300E-02
-2.415841E-02 -2.082955E-02 -1.860576E-02 -1.860576E-02
-9.396010E-03 -3.479374E-03 -3.479374E-03 1.644514E-03
1.644514E-03 2.892873E-03 4.713010E-03 4.713010E-03
7.196882E-03 1.120149E-02 1.120149E-02 2.243610E-02
2.243610E-02 2.508012E-02 2.714670E-02 2.714670E-02
3.032039E-02 3.453734E-02 3.453734E-02 4.152298E-02
4.546162E-02 4.546162E-02 4.951389E-02 5.407760E-02
5.407760E-02 5.459128E-02 5.552946E-02 5.552946E-02
5.968805E-02 6.019076E-02 6.019076E-02 6.390522E-02
6.625783E-02 6.679781E-02 6.679781E-02 6.835458E-02
6.835458E-02 7.127075E-02 7.214946E-02 7.214946E-02
2.201852E-01 2.201852E-01 2.209611E-01 2.745022E-01
isppol= 1, k point number 31
-5.717214E-01 -5.605285E-01 -5.517742E-01 -5.508297E-01
-5.448081E-01 -5.423533E-01 -5.345063E-01 -5.331337E-01
-5.277519E-01 -5.276083E-01 -5.232349E-01 -5.210732E-01
-5.203476E-01 -5.190094E-01 -5.141744E-01 -5.071691E-01
-5.060399E-01 -5.048895E-01 -5.022513E-01 -4.972819E-01
-4.926992E-01 -4.917725E-01 -4.915470E-01 -4.894213E-01
-1.321971E-01 -1.256888E-01 -1.250695E-01 -1.202023E-01
-1.179232E-01 -1.161885E-01 -1.140645E-01 -1.074299E-01
-1.049994E-01 -9.632538E-02 -9.042325E-02 -8.981983E-02
-7.605583E-02 -7.480222E-02 -7.112006E-02 -6.940388E-02
-6.764639E-02 -5.870454E-02 -5.584007E-02 -5.336125E-02
-4.607514E-02 -4.539465E-02 -4.375079E-02 -4.318754E-02
-4.131796E-02 -3.625888E-02 -3.430520E-02 -2.241968E-02
-2.223730E-02 -1.911252E-02 -1.592202E-02 -1.357645E-02
-7.828033E-03 -5.745100E-03 -5.062749E-03 -3.291975E-03
-2.404045E-03 2.687176E-03 6.507155E-03 7.633398E-03
1.198193E-02 1.217223E-02 1.511320E-02 1.988148E-02
2.345846E-02 2.430472E-02 2.694832E-02 2.807711E-02
3.213318E-02 3.494870E-02 3.922417E-02 4.254488E-02
4.276141E-02 4.492983E-02 4.571812E-02 5.008898E-02
5.128481E-02 5.288845E-02 5.533207E-02 5.620087E-02
5.744540E-02 6.111407E-02 6.190373E-02 6.347611E-02
6.557286E-02 6.602956E-02 6.686918E-02 6.702907E-02
7.120871E-02 7.201351E-02 7.307719E-02 7.396910E-02
1.831542E-01 2.318847E-01 2.614159E-01 2.628761E-01
isppol= 1, k point number 32
-5.747357E-01 -5.529978E-01 -5.529038E-01 -5.529038E-01
-5.386871E-01 -5.386871E-01 -5.350333E-01 -5.350333E-01
-5.309683E-01 -5.268946E-01 -5.268946E-01 -5.261409E-01
-5.233246E-01 -5.184466E-01 -5.184466E-01 -5.069710E-01
-5.030579E-01 -5.027472E-01 -5.027472E-01 -4.950302E-01
-4.950302E-01 -4.902340E-01 -4.902340E-01 -4.886979E-01
-1.284541E-01 -1.284541E-01 -1.272971E-01 -1.169045E-01
-1.169045E-01 -1.148324E-01 -1.072160E-01 -1.072160E-01
-1.018896E-01 -1.018896E-01 -9.944781E-02 -9.563325E-02
-7.394345E-02 -7.394345E-02 -7.069009E-02 -6.620870E-02
-6.620870E-02 -6.448846E-02 -5.568029E-02 -4.823595E-02
-4.714919E-02 -4.714919E-02 -4.212946E-02 -4.031574E-02
-4.031574E-02 -3.627023E-02 -3.627023E-02 -2.806561E-02
-2.220371E-02 -2.220371E-02 -1.481466E-02 -1.448742E-02
-1.314501E-02 -1.314501E-02 -3.419132E-03 1.158746E-03
1.158746E-03 5.888849E-03 6.088952E-03 6.088952E-03
1.799593E-02 1.929443E-02 2.016110E-02 2.016110E-02
2.492996E-02 2.658626E-02 2.658626E-02 3.071164E-02
3.071164E-02 3.542689E-02 3.542689E-02 3.554780E-02
4.019583E-02 4.316064E-02 4.316064E-02 5.008534E-02
5.008534E-02 5.284716E-02 5.356564E-02 5.488713E-02
5.488713E-02 6.029768E-02 6.029768E-02 6.250143E-02
6.498583E-02 6.498583E-02 7.028360E-02 7.184063E-02
7.184063E-02 7.372496E-02 7.372496E-02 7.397535E-02
1.666118E-01 2.568266E-01 2.578979E-01 2.578979E-01
symatm: atom number 1 is reached starting at atom
1 1 2 4 3 2 4 3 1 2 4 3 1 1 2 4 3 2 4 3 1 2 4 3
symatm: atom number 2 is reached starting at atom
2 4 1 3 4 3 1 2 3 4 2 1 2 4 1 3 4 3 1 2 3 4 2 1
symatm: atom number 3 is reached starting at atom
3 2 4 2 1 1 3 4 4 3 1 2 3 2 4 2 1 1 3 4 4 3 1 2
symatm: atom number 4 is reached starting at atom
4 3 3 1 2 4 2 1 2 1 3 4 4 3 3 1 2 4 2 1 2 1 3 4
symatm: atom number 5 is reached starting at atom
5 13 7 7 5 13 15 15 9 11 9 11 6 14 8 8 6 14 16 16 10 12 10 12
symatm: atom number 6 is reached starting at atom
6 14 8 8 6 14 16 16 10 12 10 12 5 13 7 7 5 13 15 15 9 11 9 11
symatm: atom number 7 is reached starting at atom
7 15 5 5 7 15 13 13 11 9 11 9 8 16 6 6 8 16 14 14 12 10 12 10
symatm: atom number 8 is reached starting at atom
8 16 6 6 8 16 14 14 12 10 12 10 7 15 5 5 7 15 13 13 11 9 11 9
symatm: atom number 9 is reached starting at atom
9 5 11 9 11 7 7 5 13 13 15 15 10 6 12 10 12 8 8 6 14 14 16 16
symatm: atom number 10 is reached starting at atom
10 6 12 10 12 8 8 6 14 14 16 16 9 5 11 9 11 7 7 5 13 13 15 15
symatm: atom number 11 is reached starting at atom
11 7 9 11 9 5 5 7 15 15 13 13 12 8 10 12 10 6 6 8 16 16 14 14
symatm: atom number 12 is reached starting at atom
12 8 10 12 10 6 6 8 16 16 14 14 11 7 9 11 9 5 5 7 15 15 13 13
symatm: atom number 13 is reached starting at atom
13 9 13 15 15 11 9 11 5 7 7 5 14 10 14 16 16 12 10 12 6 8 8 6
symatm: atom number 14 is reached starting at atom
14 10 14 16 16 12 10 12 6 8 8 6 13 9 13 15 15 11 9 11 5 7 7 5
symatm: atom number 15 is reached starting at atom
15 11 15 13 13 9 11 9 7 5 5 7 16 12 16 14 14 10 12 10 8 6 6 8
symatm: atom number 16 is reached starting at atom
16 12 16 14 14 10 12 10 8 6 6 8 15 11 15 13 13 9 11 9 7 5 5 7
symatm: atom number 17 is reached starting at atom
17 33 19 25 21 35 39 37 23 27 31 29 18 34 20 26 22 36 40 38 24 28 32 30
symatm: atom number 18 is reached starting at atom
18 34 20 26 22 36 40 38 24 28 32 30 17 33 19 25 21 35 39 37 23 27 31 29
symatm: atom number 19 is reached starting at atom
19 39 17 21 25 37 33 35 29 31 27 23 20 40 18 22 26 38 34 36 30 32 28 24
symatm: atom number 20 is reached starting at atom
20 40 18 22 26 38 34 36 30 32 28 24 19 39 17 21 25 37 33 35 29 31 27 23
symatm: atom number 21 is reached starting at atom
21 35 25 19 17 33 37 39 31 29 23 27 22 36 26 20 18 34 38 40 32 30 24 28
symatm: atom number 22 is reached starting at atom
22 36 26 20 18 34 38 40 32 30 24 28 21 35 25 19 17 33 37 39 31 29 23 27
symatm: atom number 23 is reached starting at atom
23 17 27 31 29 19 25 21 33 35 39 37 24 18 28 32 30 20 26 22 34 36 40 38
symatm: atom number 24 is reached starting at atom
24 18 28 32 30 20 26 22 34 36 40 38 23 17 27 31 29 19 25 21 33 35 39 37
symatm: atom number 25 is reached starting at atom
25 37 21 17 19 39 35 33 27 23 29 31 26 38 22 18 20 40 36 34 28 24 30 32
symatm: atom number 26 is reached starting at atom
26 38 22 18 20 40 36 34 28 24 30 32 25 37 21 17 19 39 35 33 27 23 29 31
symatm: atom number 27 is reached starting at atom
27 25 23 29 31 21 17 19 37 39 35 33 28 26 24 30 32 22 18 20 38 40 36 34
symatm: atom number 28 is reached starting at atom
28 26 24 30 32 22 18 20 38 40 36 34 27 25 23 29 31 21 17 19 37 39 35 33
symatm: atom number 29 is reached starting at atom
29 19 31 27 23 17 21 25 39 37 33 35 30 20 32 28 24 18 22 26 40 38 34 36
symatm: atom number 30 is reached starting at atom
30 20 32 28 24 18 22 26 40 38 34 36 29 19 31 27 23 17 21 25 39 37 33 35
symatm: atom number 31 is reached starting at atom
31 21 29 23 27 25 19 17 35 33 37 39 32 22 30 24 28 26 20 18 36 34 38 40
symatm: atom number 32 is reached starting at atom
32 22 30 24 28 26 20 18 36 34 38 40 31 21 29 23 27 25 19 17 35 33 37 39
symatm: atom number 33 is reached starting at atom
33 23 35 39 37 27 31 29 17 19 25 21 34 24 36 40 38 28 32 30 18 20 26 22
symatm: atom number 34 is reached starting at atom
34 24 36 40 38 28 32 30 18 20 26 22 33 23 35 39 37 27 31 29 17 19 25 21
symatm: atom number 35 is reached starting at atom
35 31 33 37 39 29 23 27 21 25 19 17 36 32 34 38 40 30 24 28 22 26 20 18
symatm: atom number 36 is reached starting at atom
36 32 34 38 40 30 24 28 22 26 20 18 35 31 33 37 39 29 23 27 21 25 19 17
symatm: atom number 37 is reached starting at atom
37 27 39 35 33 23 29 31 25 21 17 19 38 28 40 36 34 24 30 32 26 22 18 20
symatm: atom number 38 is reached starting at atom
38 28 40 36 34 24 30 32 26 22 18 20 37 27 39 35 33 23 29 31 25 21 17 19
symatm: atom number 39 is reached starting at atom
39 29 37 33 35 31 27 23 19 17 21 25 40 30 38 34 36 32 28 24 20 18 22 26
symatm: atom number 40 is reached starting at atom
40 30 38 34 36 32 28 24 20 18 22 26 39 29 37 33 35 31 27 23 19 17 21 25
mkrho : number of one-way 3D ffts skipped in mkrho until now = 128
,Min el dens= 2.6721E-03 el/bohr^3 at reduced coord. 0.0125 0.0000 0.0000
,Max el dens= 9.4155E-01 el/bohr^3 at reduced coord. 0.7625 0.0250 0.9875
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 25.000 => boxcut(ratio)= 2.15985
rhohxc_coll : enter with option, nspden 2 1
==> initialize data related to q vector <==
respfn : the norm of the phonon wavelength (as input) was small (<1.d-7).
q has been set exactly to (0 0 0)
symq3 : found symmetry 1 preserves q
symq3 : found symmetry 1 + TimeReversal preserves q
symq3 : found symmetry 2 preserves q
symq3 : found symmetry 2 + TimeReversal preserves q
symq3 : found symmetry 3 preserves q
symq3 : found symmetry 3 + TimeReversal preserves q
symq3 : found symmetry 4 preserves q
symq3 : found symmetry 4 + TimeReversal preserves q
symq3 : found symmetry 5 preserves q
symq3 : found symmetry 5 + TimeReversal preserves q
symq3 : found symmetry 6 preserves q
symq3 : found symmetry 6 + TimeReversal preserves q
symq3 : found symmetry 7 preserves q
symq3 : found symmetry 7 + TimeReversal preserves q
symq3 : found symmetry 8 preserves q
symq3 : found symmetry 8 + TimeReversal preserves q
symq3 : found symmetry 9 preserves q
symq3 : found symmetry 9 + TimeReversal preserves q
symq3 : found symmetry 10 preserves q
symq3 : found symmetry 10 + TimeReversal preserves q
symq3 : found symmetry 11 preserves q
symq3 : found symmetry 11 + TimeReversal preserves q
symq3 : found symmetry 12 preserves q
symq3 : found symmetry 12 + TimeReversal preserves q
symq3 : found symmetry 13 preserves q
symq3 : found symmetry 13 + TimeReversal preserves q
symq3 : found symmetry 14 preserves q
symq3 : found symmetry 14 + TimeReversal preserves q
symq3 : found symmetry 15 preserves q
symq3 : found symmetry 15 + TimeReversal preserves q
symq3 : found symmetry 16 preserves q
symq3 : found symmetry 16 + TimeReversal preserves q
symq3 : found symmetry 17 preserves q
symq3 : found symmetry 17 + TimeReversal preserves q
symq3 : found symmetry 18 preserves q
symq3 : found symmetry 18 + TimeReversal preserves q
symq3 : found symmetry 19 preserves q
symq3 : found symmetry 19 + TimeReversal preserves q
symq3 : found symmetry 20 preserves q
symq3 : found symmetry 20 + TimeReversal preserves q
symq3 : found symmetry 21 preserves q
symq3 : found symmetry 21 + TimeReversal preserves q
symq3 : found symmetry 22 preserves q
symq3 : found symmetry 22 + TimeReversal preserves q
symq3 : found symmetry 23 preserves q
symq3 : found symmetry 23 + TimeReversal preserves q
symq3 : found symmetry 24 preserves q
symq3 : found symmetry 24 + TimeReversal preserves q
symq3 : able to use time-reversal symmetry.
(except for gamma, not yet able to use time-reversal symmetry)
================================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= -9.5024915 9.5024915 9.5024915 G(1)= 0.0000000 0.0526178
0.0526178
R(2)= 9.5024915 -9.5024915 9.5024915 G(2)= 0.0526178 0.0000000
0.0526178
R(3)= 9.5024915 9.5024915 -9.5024915 G(3)= 0.0526178 0.0526178
0.0000000
Unit cell volume ucvol= 3.4321990E+03 bohr^3
Unit cell volume ucvol= 3.4321990E+03 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
loper3 2 nkpt 32
insy3 : only one element in the set of symmetries for this perturbation :
1 0 0 0 1 0 0 0 1
symatm: atom number 1 is reached starting at atom
1
symatm: atom number 2 is reached starting at atom
2
symatm: atom number 3 is reached starting at atom
3
symatm: atom number 4 is reached starting at atom
4
symatm: atom number 5 is reached starting at atom
5
symatm: atom number 6 is reached starting at atom
6
symatm: atom number 7 is reached starting at atom
7
symatm: atom number 8 is reached starting at atom
8
symatm: atom number 9 is reached starting at atom
9
symatm: atom number 10 is reached starting at atom
10
symatm: atom number 11 is reached starting at atom
11
symatm: atom number 12 is reached starting at atom
12
symatm: atom number 13 is reached starting at atom
13
symatm: atom number 14 is reached starting at atom
14
symatm: atom number 15 is reached starting at atom
15
symatm: atom number 16 is reached starting at atom
16
symatm: atom number 17 is reached starting at atom
17
symatm: atom number 18 is reached starting at atom
18
symatm: atom number 19 is reached starting at atom
19
symatm: atom number 20 is reached starting at atom
20
symatm: atom number 21 is reached starting at atom
21
symatm: atom number 22 is reached starting at atom
22
symatm: atom number 23 is reached starting at atom
23
symatm: atom number 24 is reached starting at atom
24
symatm: atom number 25 is reached starting at atom
25
symatm: atom number 26 is reached starting at atom
26
symatm: atom number 27 is reached starting at atom
27
symatm: atom number 28 is reached starting at atom
28
symatm: atom number 29 is reached starting at atom
29
symatm: atom number 30 is reached starting at atom
30
symatm: atom number 31 is reached starting at atom
31
symatm: atom number 32 is reached starting at atom
32
symatm: atom number 33 is reached starting at atom
33
symatm: atom number 34 is reached starting at atom
34
symatm: atom number 35 is reached starting at atom
35
symatm: atom number 36 is reached starting at atom
36
symatm: atom number 37 is reached starting at atom
37
symatm: atom number 38 is reached starting at atom
38
symatm: atom number 39 is reached starting at atom
39
symatm: atom number 40 is reached starting at atom
40
loper3 1 nkpt 32
symkpt : not enough symmetry to change the number of k points.
getmpw: optimal value of mpw= 20537
================================================================================
- hdr_check: checking restart file header for consistency -
current calculation restart file
------------------- ------------
calculation expects a wavefunction | input file contains a wavefunction
ABINIT code version 4.6.5 | ABINIT code version 4.6.5
date 20080605 bantot 3200 natom 40 | date 20080526 bantot 700 natom
40
nkpt 32 nsym 24 ngfft 80, 80, 80 | nkpt 7 nsym 24 ngfft 96, 96, 96
ntypat 2 ecut_eff 25.0000000 | ntypat 2 ecut_eff 40.0000000
usepaw 0 | usepaw 0
rprimd: | rprimd:
-9.5024915 9.5024915 9.5024915 | -9.5024915 9.5024915
9.5024915
9.5024915 -9.5024915 9.5024915 | 9.5024915 -9.5024915
9.5024915
9.5024915 9.5024915 -9.5024915 | 9.5024915 9.5024915
-9.5024915
hdr_check: WARNING -
input nkpt= 32 not equal disk file nkpt= 7
hdr_check: WARNING -
input ecut_eff= 25.000000 /= disk file ecut_eff= 40.000000.
symafm: | symafm:
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 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
0 1 0 0 0 1 1 0 0 | 0 1 0 0 0 1 1 0 0
0 1 0 1 0 0 -1 -1 -1 | 0 1 0 1 0 0 -1 -1 -1
0 0 1 -1 -1 -1 1 0 0 | 0 0 1 -1 -1 -1 1 0 0
-1 -1 -1 0 0 1 0 1 0 | -1 -1 -1 0 0 1 0 1 0
0 0 1 0 1 0 -1 -1 -1 | 0 0 1 0 1 0 -1 -1 -1
1 0 0 -1 -1 -1 0 1 0 | 1 0 0 -1 -1 -1 0 1 0
-1 -1 -1 1 0 0 0 0 1 | -1 -1 -1 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 | 0 0 1 1 0 0 0 1 0
1 0 0 0 0 1 -1 -1 -1 | 1 0 0 0 0 1 -1 -1 -1
0 1 0 -1 -1 -1 0 0 1 | 0 1 0 -1 -1 -1 0 0 1
-1 -1 -1 0 1 0 1 0 0 | -1 -1 -1 0 1 0 1 0 0
-1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1
0 -1 0 0 0 -1 -1 0 0 | 0 -1 0 0 0 -1 -1 0 0
0 -1 0 -1 0 0 1 1 1 | 0 -1 0 -1 0 0 1 1 1
0 0 -1 1 1 1 -1 0 0 | 0 0 -1 1 1 1 -1 0 0
1 1 1 0 0 -1 0 -1 0 | 1 1 1 0 0 -1 0 -1 0
0 0 -1 0 -1 0 1 1 1 | 0 0 -1 0 -1 0 1 1 1
-1 0 0 1 1 1 0 -1 0 | -1 0 0 1 1 1 0 -1 0
1 1 1 -1 0 0 0 0 -1 | 1 1 1 -1 0 0 0 0 -1
0 0 -1 -1 0 0 0 -1 0 | 0 0 -1 -1 0 0 0 -1 0
-1 0 0 0 0 -1 1 1 1 | -1 0 0 0 0 -1 1 1 1
0 -1 0 1 1 1 0 0 -1 | 0 -1 0 1 1 1 0 0 -1
1 1 1 0 -1 0 -1 0 0 | 1 1 1 0 -1 0 -1 0 0
typat: | typat:
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 2 2 2 2 2 2 2 2 | 1 1 1 1 2 2 2 2 2 2 2
2
2 2 2 2 2 2 2 2 2 2 2 2 | 2 2 2 2 2 2 2 2 2 2 2
2
2 2 2 2 | 2 2 2 2
so_typat: | so_typat:
1 1 | 1 1
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
0.5000000 0.0000000 0.5000000 | 0.5000000 0.0000000
0.5000000
0.0000000 0.5000000 0.5000000 | 0.0000000 0.5000000
0.5000000
0.5000000 0.5000000 0.0000000 | 0.5000000 0.5000000
0.0000000
0.5000000 0.5000000 0.0000000 | 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 | 0.5000000 0.0000000
0.5000000
0.0000000 0.5000000 0.5000000 | 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.5000000 0.5000000 | 0.0000000 0.5000000
0.5000000
0.5000000 0.5000000 0.0000000 | 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 | 0.5000000 0.0000000
0.5000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.5000000 0.0000000 0.5000000 | 0.5000000 0.0000000
0.5000000
0.0000000 0.5000000 0.5000000 | 0.0000000 0.5000000
0.5000000
0.5000000 0.5000000 0.0000000 | 0.5000000 0.5000000
0.0000000
0.5000000 0.5000000 0.0000000 | 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 | 0.5000000 0.0000000
0.5000000
0.0000000 0.5000000 0.5000000 | 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.5000000 0.5000000 | 0.0000000 0.5000000
0.5000000
0.5000000 0.5000000 0.0000000 | 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 | 0.5000000 0.0000000
0.5000000
znucl: | znucl:
49.00 8.00 | 49.00 8.00
pseudopotential atom type 1: | pseudopotential atom type 1:
pspso 1 pspxc 1 | pspso 1 pspxc 1
pspdat 10605 pspcod 3 zion 3.0 | pspdat 10605 pspcod 3 zion
3.0
pseudopotential atom type 2: | pseudopotential atom type 2:
pspso 1 pspxc 1 | pspso 1 pspxc 1
pspdat 10605 pspcod 3 zion 6.0 | pspdat 10605 pspcod 3 zion
6.0
xred: | xred:
0.5000000 0.5000000 0.5000000 | 0.5000000 0.5000000
0.5000000
1.5000000 1.0000000 1.0000000 | 1.5000000 1.0000000
1.0000000
1.0000000 1.5000000 1.0000000 | 1.0000000 1.5000000
1.0000000
1.0000000 1.0000000 0.5000000 | 1.0000000 1.0000000
0.5000000
0.2500000 0.7159983 0.4659983 | 0.2500000 0.7159983
0.4659983
0.7500000 1.2840017 0.5340017 | 0.7500000 1.2840017
0.5340017
0.7500000 0.7840017 0.0340017 | 0.7500000 0.7840017
0.0340017
1.2500000 1.2159983 0.9659983 | 1.2500000 1.2159983
0.9659983
0.4659983 0.2500000 0.7159983 | 0.4659983 0.2500000
0.7159983
0.5340017 0.7500000 1.2840017 | 0.5340017 0.7500000
1.2840017
1.0340017 0.7500000 0.7840017 | 1.0340017 0.7500000
0.7840017
0.9659983 1.2500000 1.2159983 | 0.9659983 1.2500000
1.2159983
0.7159983 0.4659983 0.2500000 | 0.7159983 0.4659983
0.2500000
1.2840017 0.5340017 0.7500000 | 1.2840017 0.5340017
0.7500000
0.7840017 0.0340017 0.7500000 | 0.7840017 0.0340017
0.7500000
1.2159983 0.9659983 0.2500000 | 1.2159983 0.9659983
0.2500000
0.5365183 0.7720746 0.5443319 | 0.5365183 0.7720746
0.5443319
1.4634817 1.2279254 1.4556681 | 1.4634817 1.2279254
1.4556681
0.7277427 0.9921864 0.9556681 | 0.7277427 0.9921864
0.9556681
1.2722573 1.0078136 1.0443319 | 1.2722573 1.0078136
1.0443319
0.9634817 0.5078135 1.2355563 | 0.9634817 0.5078135
1.2355563
1.0365183 1.4921864 0.7644437 | 1.0365183 1.4921864
0.7644437
0.5443319 0.5365183 0.7720746 | 0.5443319 0.5365183
0.7720746
1.4556681 1.4634817 1.2279254 | 1.4556681 1.4634817
1.2279254
0.7722573 0.7279254 0.2644437 | 0.7722573 0.7279254
0.2644437
1.2277427 1.2720746 1.7355563 | 1.2277427 1.2720746
1.7355563
0.2644437 0.7722573 0.7279254 | 0.2644437 0.7722573
0.7279254
1.7355563 1.2277427 1.2720746 | 1.7355563 1.2277427
1.2720746
0.9556681 0.7277427 0.9921864 | 0.9556681 0.7277427
0.9921864
1.0443319 1.2722573 1.0078136 | 1.0443319 1.2722573
1.0078136
1.2355563 0.9634817 0.5078135 | 1.2355563 0.9634817
0.5078135
0.7644437 1.0365183 1.4921864 | 0.7644437 1.0365183
1.4921864
0.7720746 0.5443319 0.5365183 | 0.7720746 0.5443319
0.5365183
1.2279254 1.4556681 1.4634817 | 1.2279254 1.4556681
1.4634817
0.5078135 1.2355563 0.9634817 | 0.5078135 1.2355563
0.9634817
1.4921864 0.7644437 1.0365183 | 1.4921864 0.7644437
1.0365183
0.7279254 0.2644437 0.7722573 | 0.7279254 0.2644437
0.7722573
1.2720746 1.7355563 1.2277427 | 1.2720746 1.7355563
1.2277427
0.9921864 0.9556681 0.7277427 | 0.9921864 0.9556681
0.7277427
1.0078136 1.0443319 1.2722573 | 1.0078136 1.0443319
1.2722573
hdr_check: WARNING -
Restart of self-consistent calculation need translated wavefunctions.
Indeed, critical differences between current calculation and
restart file have been detected in:
* the plane-wave cutoff
* the number, position, or weight of k-points
* the format of wavefunctions (istwfk)
================================================================================
wfsinp: inside loop, init ikpt0,isppol0= 1 1
initwf : disk file gives npw= 41523 nband= 100 for k pt number= 1
initwf : 100 bands have been initialized from disk
wfsinp: transfer to ikpt_trial,isppol_trial= 1 1
wfsinp: transfer to ikpt_trial,isppol_trial= 3 1
wfsinp: transfer to ikpt_trial,isppol_trial= 9 1
wfsinp: transfer to ikpt_trial,isppol_trial= 32 1
wfsinp: inside loop, init ikpt0,isppol0= 2 1
initwf : disk file gives npw= 41466 nband= 100 for k pt number= 2
initwf : 100 bands have been initialized from disk
wfsinp: transfer to ikpt_trial,isppol_trial= 2 1
wfsinp: transfer to ikpt_trial,isppol_trial= 5 1
wfsinp: transfer to ikpt_trial,isppol_trial= 6 1
wfsinp: transfer to ikpt_trial,isppol_trial= 17 1
wfsinp: transfer to ikpt_trial,isppol_trial= 18 1
wfsinp: transfer to ikpt_trial,isppol_trial= 21 1
wfsinp: inside loop, init ikpt0,isppol0= 3 1
initwf : disk file gives npw= 41471 nband= 100 for k pt number= 3
initwf : 100 bands have been initialized from disk
wfsinp: transfer to ikpt_trial,isppol_trial= 4 1
wfsinp: transfer to ikpt_trial,isppol_trial= 13 1
wfsinp: transfer to ikpt_trial,isppol_trial= 16 1
wfsinp: inside loop, init ikpt0,isppol0= 4 1
initwf : disk file gives npw= 41471 nband= 100 for k pt number= 4
initwf : 100 bands have been initialized from disk
wfsinp: transfer to ikpt_trial,isppol_trial= 7 1
wfsinp: transfer to ikpt_trial,isppol_trial= 12 1
wfsinp: transfer to ikpt_trial,isppol_trial= 14 1
wfsinp: transfer to ikpt_trial,isppol_trial= 20 1
wfsinp: transfer to ikpt_trial,isppol_trial= 25 1
wfsinp: transfer to ikpt_trial,isppol_trial= 31 1
wfsinp: inside loop, init ikpt0,isppol0= 5 1
initwf : disk file gives npw= 41471 nband= 100 for k pt number= 5
initwf : 100 bands have been initialized from disk
wfsinp: transfer to ikpt_trial,isppol_trial= 8 1
wfsinp: transfer to ikpt_trial,isppol_trial= 10 1
wfsinp: transfer to ikpt_trial,isppol_trial= 15 1
wfsinp: transfer to ikpt_trial,isppol_trial= 19 1
wfsinp: transfer to ikpt_trial,isppol_trial= 28 1
wfsinp: transfer to ikpt_trial,isppol_trial= 29 1
wfsinp: inside loop, init ikpt0,isppol0= 6 1
initwf : disk file gives npw= 41470 nband= 100 for k pt number= 6
initwf : 100 bands have been initialized from disk
wfsinp: transfer to ikpt_trial,isppol_trial= 11 1
wfsinp: transfer to ikpt_trial,isppol_trial= 22 1
wfsinp: transfer to ikpt_trial,isppol_trial= 24 1
wfsinp: transfer to ikpt_trial,isppol_trial= 30 1
wfsinp: inside loop, init ikpt0,isppol0= 7 1
initwf : disk file gives npw= 41407 nband= 100 for k pt number= 7
initwf : 100 bands have been initialized from disk
wfsinp: transfer to ikpt_trial,isppol_trial= 23 1
wfsinp: transfer to ikpt_trial,isppol_trial= 26 1
wfsinp: transfer to ikpt_trial,isppol_trial= 27 1
- newkpt: read input wf with ikpt,npw= 1 20521, make ikpt,npw= 1 20521
- newkpt: read input wf with ikpt,npw= 2 20470, make ikpt,npw= 2 20470
- newkpt: read input wf with ikpt,npw= 3 20521, make ikpt,npw= 3 20521
- newkpt: read input wf with ikpt,npw= 4 20537, make ikpt,npw= 4 20537
- newkpt: read input wf with ikpt,npw= 5 20470, make ikpt,npw= 5 20470
- newkpt: read input wf with ikpt,npw= 6 20470, make ikpt,npw= 6 20470
- newkpt: read input wf with ikpt,npw= 7 20489, make ikpt,npw= 7 20489
- newkpt: read input wf with ikpt,npw= 8 20489, make ikpt,npw= 8 20489
- newkpt: read input wf with ikpt,npw= 9 20521, make ikpt,npw= 9 20521
- newkpt: read input wf with ikpt,npw= 10 20489, make ikpt,npw= 10 20489
- newkpt: read input wf with ikpt,npw= 11 20466, make ikpt,npw= 11 20466
- newkpt: read input wf with ikpt,npw= 12 20489, make ikpt,npw= 12 20489
- newkpt: read input wf with ikpt,npw= 13 20537, make ikpt,npw= 13 20537
- newkpt: read input wf with ikpt,npw= 14 20489, make ikpt,npw= 14 20489
- newkpt: read input wf with ikpt,npw= 15 20489, make ikpt,npw= 15 20489
- newkpt: read input wf with ikpt,npw= 16 20537, make ikpt,npw= 16 20537
- newkpt: read input wf with ikpt,npw= 17 20470, make ikpt,npw= 17 20470
- newkpt: read input wf with ikpt,npw= 18 20470, make ikpt,npw= 18 20470
- newkpt: read input wf with ikpt,npw= 19 20489, make ikpt,npw= 19 20489
- newkpt: read input wf with ikpt,npw= 20 20489, make ikpt,npw= 20 20489
- newkpt: read input wf with ikpt,npw= 21 20470, make ikpt,npw= 21 20470
- newkpt: read input wf with ikpt,npw= 22 20466, make ikpt,npw= 22 20466
- newkpt: read input wf with ikpt,npw= 23 20446, make ikpt,npw= 23 20446
- newkpt: read input wf with ikpt,npw= 24 20466, make ikpt,npw= 24 20466
- newkpt: read input wf with ikpt,npw= 25 20489, make ikpt,npw= 25 20489
- newkpt: read input wf with ikpt,npw= 26 20446, make ikpt,npw= 26 20446
- newkpt: read input wf with ikpt,npw= 27 20446, make ikpt,npw= 27 20446
- newkpt: read input wf with ikpt,npw= 28 20489, make ikpt,npw= 28 20489
- newkpt: read input wf with ikpt,npw= 29 20489, make ikpt,npw= 29 20489
- newkpt: read input wf with ikpt,npw= 30 20466, make ikpt,npw= 30 20466
- newkpt: read input wf with ikpt,npw= 31 20489, make ikpt,npw= 31 20489
- newkpt: read input wf with ikpt,npw= 32 20521, make ikpt,npw= 32 20521
getmpw: optimal value of mpw= 20537
================================================================================
- hdr_check: checking restart file header for consistency -
current calculation restart file
------------------- ------------
calculation expects a wavefunction | input file contains a wavefunction
ABINIT code version 4.6.5 | ABINIT code version 4.6.5
date 20080605 bantot 3200 natom 40 | date 20080526 bantot 700 natom
40
nkpt 32 nsym 24 ngfft 80, 80, 80 | nkpt 7 nsym 24 ngfft 96, 96, 96
ntypat 2 ecut_eff 25.0000000 | ntypat 2 ecut_eff 40.0000000
usepaw 0 | usepaw 0
rprimd: | rprimd:
-9.5024915 9.5024915 9.5024915 | -9.5024915 9.5024915
9.5024915
9.5024915 -9.5024915 9.5024915 | 9.5024915 -9.5024915
9.5024915
9.5024915 9.5024915 -9.5024915 | 9.5024915 9.5024915
-9.5024915
hdr_check: WARNING -
input nkpt= 32 not equal disk file nkpt= 7
hdr_check: WARNING -
input ecut_eff= 25.000000 /= disk file ecut_eff= 40.000000.
symafm: | symafm:
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 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
0 1 0 0 0 1 1 0 0 | 0 1 0 0 0 1 1 0 0
0 1 0 1 0 0 -1 -1 -1 | 0 1 0 1 0 0 -1 -1 -1
0 0 1 -1 -1 -1 1 0 0 | 0 0 1 -1 -1 -1 1 0 0
-1 -1 -1 0 0 1 0 1 0 | -1 -1 -1 0 0 1 0 1 0
0 0 1 0 1 0 -1 -1 -1 | 0 0 1 0 1 0 -1 -1 -1
1 0 0 -1 -1 -1 0 1 0 | 1 0 0 -1 -1 -1 0 1 0
-1 -1 -1 1 0 0 0 0 1 | -1 -1 -1 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 | 0 0 1 1 0 0 0 1 0
1 0 0 0 0 1 -1 -1 -1 | 1 0 0 0 0 1 -1 -1 -1
0 1 0 -1 -1 -1 0 0 1 | 0 1 0 -1 -1 -1 0 0 1
-1 -1 -1 0 1 0 1 0 0 | -1 -1 -1 0 1 0 1 0 0
-1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1
0 -1 0 0 0 -1 -1 0 0 | 0 -1 0 0 0 -1 -1 0 0
0 -1 0 -1 0 0 1 1 1 | 0 -1 0 -1 0 0 1 1 1
0 0 -1 1 1 1 -1 0 0 | 0 0 -1 1 1 1 -1 0 0
1 1 1 0 0 -1 0 -1 0 | 1 1 1 0 0 -1 0 -1 0
0 0 -1 0 -1 0 1 1 1 | 0 0 -1 0 -1 0 1 1 1
-1 0 0 1 1 1 0 -1 0 | -1 0 0 1 1 1 0 -1 0
1 1 1 -1 0 0 0 0 -1 | 1 1 1 -1 0 0 0 0 -1
0 0 -1 -1 0 0 0 -1 0 | 0 0 -1 -1 0 0 0 -1 0
-1 0 0 0 0 -1 1 1 1 | -1 0 0 0 0 -1 1 1 1
0 -1 0 1 1 1 0 0 -1 | 0 -1 0 1 1 1 0 0 -1
1 1 1 0 -1 0 -1 0 0 | 1 1 1 0 -1 0 -1 0 0
typat: | typat:
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 2 2 2 2 2 2 2 2 | 1 1 1 1 2 2 2 2 2 2 2
2
2 2 2 2 2 2 2 2 2 2 2 2 | 2 2 2 2 2 2 2 2 2 2 2
2
2 2 2 2 | 2 2 2 2
so_typat: | so_typat:
1 1 | 1 1
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
0.5000000 0.0000000 0.5000000 | 0.5000000 0.0000000
0.5000000
0.0000000 0.5000000 0.5000000 | 0.0000000 0.5000000
0.5000000
0.5000000 0.5000000 0.0000000 | 0.5000000 0.5000000
0.0000000
0.5000000 0.5000000 0.0000000 | 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 | 0.5000000 0.0000000
0.5000000
0.0000000 0.5000000 0.5000000 | 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.5000000 0.5000000 | 0.0000000 0.5000000
0.5000000
0.5000000 0.5000000 0.0000000 | 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 | 0.5000000 0.0000000
0.5000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.5000000 0.0000000 0.5000000 | 0.5000000 0.0000000
0.5000000
0.0000000 0.5000000 0.5000000 | 0.0000000 0.5000000
0.5000000
0.5000000 0.5000000 0.0000000 | 0.5000000 0.5000000
0.0000000
0.5000000 0.5000000 0.0000000 | 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 | 0.5000000 0.0000000
0.5000000
0.0000000 0.5000000 0.5000000 | 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.5000000 0.5000000 | 0.0000000 0.5000000
0.5000000
0.5000000 0.5000000 0.0000000 | 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 | 0.5000000 0.0000000
0.5000000
znucl: | znucl:
49.00 8.00 | 49.00 8.00
pseudopotential atom type 1: | pseudopotential atom type 1:
pspso 1 pspxc 1 | pspso 1 pspxc 1
pspdat 10605 pspcod 3 zion 3.0 | pspdat 10605 pspcod 3 zion
3.0
pseudopotential atom type 2: | pseudopotential atom type 2:
pspso 1 pspxc 1 | pspso 1 pspxc 1
pspdat 10605 pspcod 3 zion 6.0 | pspdat 10605 pspcod 3 zion
6.0
xred: | xred:
0.5000000 0.5000000 0.5000000 | 0.5000000 0.5000000
0.5000000
1.5000000 1.0000000 1.0000000 | 1.5000000 1.0000000
1.0000000
1.0000000 1.5000000 1.0000000 | 1.0000000 1.5000000
1.0000000
1.0000000 1.0000000 0.5000000 | 1.0000000 1.0000000
0.5000000
0.2500000 0.7159983 0.4659983 | 0.2500000 0.7159983
0.4659983
0.7500000 1.2840017 0.5340017 | 0.7500000 1.2840017
0.5340017
0.7500000 0.7840017 0.0340017 | 0.7500000 0.7840017
0.0340017
1.2500000 1.2159983 0.9659983 | 1.2500000 1.2159983
0.9659983
0.4659983 0.2500000 0.7159983 | 0.4659983 0.2500000
0.7159983
0.5340017 0.7500000 1.2840017 | 0.5340017 0.7500000
1.2840017
1.0340017 0.7500000 0.7840017 | 1.0340017 0.7500000
0.7840017
0.9659983 1.2500000 1.2159983 | 0.9659983 1.2500000
1.2159983
0.7159983 0.4659983 0.2500000 | 0.7159983 0.4659983
0.2500000
1.2840017 0.5340017 0.7500000 | 1.2840017 0.5340017
0.7500000
0.7840017 0.0340017 0.7500000 | 0.7840017 0.0340017
0.7500000
1.2159983 0.9659983 0.2500000 | 1.2159983 0.9659983
0.2500000
0.5365183 0.7720746 0.5443319 | 0.5365183 0.7720746
0.5443319
1.4634817 1.2279254 1.4556681 | 1.4634817 1.2279254
1.4556681
0.7277427 0.9921864 0.9556681 | 0.7277427 0.9921864
0.9556681
1.2722573 1.0078135 1.0443319 | 1.2722573 1.0078136
1.0443319
0.9634817 0.5078135 1.2355563 | 0.9634817 0.5078135
1.2355563
1.0365183 1.4921864 0.7644437 | 1.0365183 1.4921864
0.7644437
0.5443319 0.5365183 0.7720746 | 0.5443319 0.5365183
0.7720746
1.4556681 1.4634817 1.2279254 | 1.4556681 1.4634817
1.2279254
0.7722573 0.7279254 0.2644437 | 0.7722573 0.7279254
0.2644437
1.2277427 1.2720746 1.7355563 | 1.2277427 1.2720746
1.7355563
0.2644437 0.7722573 0.7279254 | 0.2644437 0.7722573
0.7279254
1.7355563 1.2277427 1.2720746 | 1.7355563 1.2277427
1.2720746
0.9556681 0.7277427 0.9921864 | 0.9556681 0.7277427
0.9921864
1.0443319 1.2722573 1.0078135 | 1.0443319 1.2722573
1.0078136
1.2355563 0.9634817 0.5078135 | 1.2355563 0.9634817
0.5078135
0.7644437 1.0365183 1.4921864 | 0.7644437 1.0365183
1.4921864
0.7720746 0.5443319 0.5365183 | 0.7720746 0.5443319
0.5365183
1.2279254 1.4556681 1.4634817 | 1.2279254 1.4556681
1.4634817
0.5078135 1.2355563 0.9634817 | 0.5078135 1.2355563
0.9634817
1.4921864 0.7644437 1.0365183 | 1.4921864 0.7644437
1.0365183
0.7279254 0.2644437 0.7722573 | 0.7279254 0.2644437
0.7722573
1.2720746 1.7355563 1.2277427 | 1.2720746 1.7355563
1.2277427
0.9921864 0.9556681 0.7277427 | 0.9921864 0.9556681
0.7277427
1.0078135 1.0443319 1.2722573 | 1.0078136 1.0443319
1.2722573
hdr_check: WARNING -
Restart of self-consistent calculation need translated wavefunctions.
Indeed, critical differences between current calculation and
restart file have been detected in:
* the plane-wave cutoff
* the number, position, or weight of k-points
* the format of wavefunctions (istwfk)
================================================================================
wfsinp: inside loop, init ikpt0,isppol0= 1 1
initwf : disk file gives npw= 41523 nband= 100 for k pt number= 1
initwf : 100 bands have been initialized from disk
wfsinp: transfer to ikpt_trial,isppol_trial= 1 1
wfsinp: transfer to ikpt_trial,isppol_trial= 3 1
wfsinp: transfer to ikpt_trial,isppol_trial= 9 1
wfsinp: transfer to ikpt_trial,isppol_trial= 32 1
wfsinp: inside loop, init ikpt0,isppol0= 2 1
initwf : disk file gives npw= 41466 nband= 100 for k pt number= 2
initwf : 100 bands have been initialized from disk
wfsinp: transfer to ikpt_trial,isppol_trial= 2 1
wfsinp: transfer to ikpt_trial,isppol_trial= 5 1
wfsinp: transfer to ikpt_trial,isppol_trial= 6 1
wfsinp: transfer to ikpt_trial,isppol_trial= 17 1
wfsinp: transfer to ikpt_trial,isppol_trial= 18 1
wfsinp: transfer to ikpt_trial,isppol_trial= 21 1
wfsinp: inside loop, init ikpt0,isppol0= 3 1
initwf : disk file gives npw= 41471 nband= 100 for k pt number= 3
initwf : 100 bands have been initialized from disk
wfsinp: transfer to ikpt_trial,isppol_trial= 4 1
wfsinp: transfer to ikpt_trial,isppol_trial= 13 1
wfsinp: transfer to ikpt_trial,isppol_trial= 16 1
wfsinp: inside loop, init ikpt0,isppol0= 4 1
initwf : disk file gives npw= 41471 nband= 100 for k pt number= 4
initwf : 100 bands have been initialized from disk
wfsinp: transfer to ikpt_trial,isppol_trial= 7 1
wfsinp: transfer to ikpt_trial,isppol_trial= 12 1
wfsinp: transfer to ikpt_trial,isppol_trial= 14 1
wfsinp: transfer to ikpt_trial,isppol_trial= 20 1
wfsinp: transfer to ikpt_trial,isppol_trial= 25 1
wfsinp: transfer to ikpt_trial,isppol_trial= 31 1
wfsinp: inside loop, init ikpt0,isppol0= 5 1
initwf : disk file gives npw= 41471 nband= 100 for k pt number= 5
initwf : 100 bands have been initialized from disk
wfsinp: transfer to ikpt_trial,isppol_trial= 8 1
wfsinp: transfer to ikpt_trial,isppol_trial= 10 1
wfsinp: transfer to ikpt_trial,isppol_trial= 15 1
wfsinp: transfer to ikpt_trial,isppol_trial= 19 1
wfsinp: transfer to ikpt_trial,isppol_trial= 28 1
wfsinp: transfer to ikpt_trial,isppol_trial= 29 1
wfsinp: inside loop, init ikpt0,isppol0= 6 1
initwf : disk file gives npw= 41470 nband= 100 for k pt number= 6
initwf : 100 bands have been initialized from disk
wfsinp: transfer to ikpt_trial,isppol_trial= 11 1
wfsinp: transfer to ikpt_trial,isppol_trial= 22 1
wfsinp: transfer to ikpt_trial,isppol_trial= 24 1
wfsinp: transfer to ikpt_trial,isppol_trial= 30 1
wfsinp: inside loop, init ikpt0,isppol0= 7 1
initwf : disk file gives npw= 41407 nband= 100 for k pt number= 7
initwf : 100 bands have been initialized from disk
wfsinp: transfer to ikpt_trial,isppol_trial= 23 1
wfsinp: transfer to ikpt_trial,isppol_trial= 26 1
wfsinp: transfer to ikpt_trial,isppol_trial= 27 1
- newkpt: read input wf with ikpt,npw= 1 20521, make ikpt,npw= 1 20521
- newkpt: read input wf with ikpt,npw= 2 20470, make ikpt,npw= 2 20470
- newkpt: read input wf with ikpt,npw= 3 20521, make ikpt,npw= 3 20521
- newkpt: read input wf with ikpt,npw= 4 20537, make ikpt,npw= 4 20537
- newkpt: read input wf with ikpt,npw= 5 20470, make ikpt,npw= 5 20470
- newkpt: read input wf with ikpt,npw= 6 20470, make ikpt,npw= 6 20470
- newkpt: read input wf with ikpt,npw= 7 20489, make ikpt,npw= 7 20489
- newkpt: read input wf with ikpt,npw= 8 20489, make ikpt,npw= 8 20489
- newkpt: read input wf with ikpt,npw= 9 20521, make ikpt,npw= 9 20521
- newkpt: read input wf with ikpt,npw= 10 20489, make ikpt,npw= 10 20489
- newkpt: read input wf with ikpt,npw= 11 20466, make ikpt,npw= 11 20466
- newkpt: read input wf with ikpt,npw= 12 20489, make ikpt,npw= 12 20489
- newkpt: read input wf with ikpt,npw= 13 20537, make ikpt,npw= 13 20537
- newkpt: read input wf with ikpt,npw= 14 20489, make ikpt,npw= 14 20489
- newkpt: read input wf with ikpt,npw= 15 20489, make ikpt,npw= 15 20489
- newkpt: read input wf with ikpt,npw= 16 20537, make ikpt,npw= 16 20537
- newkpt: read input wf with ikpt,npw= 17 20470, make ikpt,npw= 17 20470
- newkpt: read input wf with ikpt,npw= 18 20470, make ikpt,npw= 18 20470
- newkpt: read input wf with ikpt,npw= 19 20489, make ikpt,npw= 19 20489
- newkpt: read input wf with ikpt,npw= 20 20489, make ikpt,npw= 20 20489
- newkpt: read input wf with ikpt,npw= 21 20470, make ikpt,npw= 21 20470
- newkpt: read input wf with ikpt,npw= 22 20466, make ikpt,npw= 22 20466
- newkpt: read input wf with ikpt,npw= 23 20446, make ikpt,npw= 23 20446
- newkpt: read input wf with ikpt,npw= 24 20466, make ikpt,npw= 24 20466
- newkpt: read input wf with ikpt,npw= 25 20489, make ikpt,npw= 25 20489
- newkpt: read input wf with ikpt,npw= 26 20446, make ikpt,npw= 26 20446
- newkpt: read input wf with ikpt,npw= 27 20446, make ikpt,npw= 27 20446
- newkpt: read input wf with ikpt,npw= 28 20489, make ikpt,npw= 28 20489
- newkpt: read input wf with ikpt,npw= 29 20489, make ikpt,npw= 29 20489
- newkpt: read input wf with ikpt,npw= 30 20466, make ikpt,npw= 30 20466
- newkpt: read input wf with ikpt,npw= 31 20489, make ikpt,npw= 31 20489
- newkpt: read input wf with ikpt,npw= 32 20521, make ikpt,npw= 32 20521
loper3 : eigenq array
isppol= 1, k point number 1
-5.747357E-01 -5.529978E-01 -5.529038E-01 -5.529038E-01
-5.386871E-01 -5.386871E-01 -5.350333E-01 -5.350333E-01
-5.309683E-01 -5.268946E-01 -5.268946E-01 -5.261409E-01
-5.233246E-01 -5.184466E-01 -5.184466E-01 -5.069710E-01
-5.030579E-01 -5.027472E-01 -5.027472E-01 -4.950302E-01
-4.950302E-01 -4.902340E-01 -4.902340E-01 -4.886979E-01
-1.284541E-01 -1.284541E-01 -1.272971E-01 -1.169045E-01
-1.169045E-01 -1.148324E-01 -1.072160E-01 -1.072160E-01
-1.018896E-01 -1.018896E-01 -9.944781E-02 -9.563325E-02
-7.394345E-02 -7.394345E-02 -7.069009E-02 -6.620870E-02
-6.620870E-02 -6.448846E-02 -5.568029E-02 -4.823595E-02
-4.714919E-02 -4.714919E-02 -4.212946E-02 -4.031574E-02
-4.031574E-02 -3.627023E-02 -3.627023E-02 -2.806561E-02
-2.220371E-02 -2.220371E-02 -1.481466E-02 -1.448742E-02
-1.314501E-02 -1.314501E-02 -3.419132E-03 1.158746E-03
1.158746E-03 5.888849E-03 6.088952E-03 6.088952E-03
1.799593E-02 1.929443E-02 2.016110E-02 2.016110E-02
2.492996E-02 2.658626E-02 2.658626E-02 3.071164E-02
3.071164E-02 3.542689E-02 3.542689E-02 3.554780E-02
4.019583E-02 4.316064E-02 4.316064E-02 5.008534E-02
5.008534E-02 5.284716E-02 5.356564E-02 5.488713E-02
5.488713E-02 6.029768E-02 6.029768E-02 6.250143E-02
6.498583E-02 6.498583E-02 7.028360E-02 7.184063E-02
7.184063E-02 7.372496E-02 7.372496E-02 7.397535E-02
1.666118E-01 2.568266E-01 2.578979E-01 2.578979E-01
isppol= 1, k point number 2
-5.658855E-01 -5.658855E-01 -5.554117E-01 -5.554117E-01
-5.387667E-01 -5.387667E-01 -5.319745E-01 -5.319745E-01
-5.298789E-01 -5.298789E-01 -5.239873E-01 -5.239873E-01
-5.177824E-01 -5.177824E-01 -5.134746E-01 -5.134746E-01
-5.032636E-01 -5.032636E-01 -4.972081E-01 -4.972081E-01
-4.943189E-01 -4.943189E-01 -4.909768E-01 -4.909768E-01
-1.249514E-01 -1.249514E-01 -1.176052E-01 -1.176052E-01
-1.152396E-01 -1.152396E-01 -1.132554E-01 -1.132554E-01
-1.115896E-01 -1.115896E-01 -9.955255E-02 -9.955255E-02
-7.455938E-02 -7.455938E-02 -6.669619E-02 -6.669619E-02
-6.118738E-02 -6.118738E-02 -4.854086E-02 -4.854086E-02
-4.338507E-02 -4.338507E-02 -4.076051E-02 -4.076051E-02
-3.559650E-02 -3.559650E-02 -2.600870E-02 -2.600870E-02
-2.092341E-02 -2.092341E-02 -1.629953E-02 -1.629953E-02
-9.389678E-03 -9.389678E-03 -5.373614E-03 -5.373614E-03
-2.280688E-03 -2.280688E-03 4.497889E-03 4.497889E-03
1.071510E-02 1.071510E-02 2.202517E-02 2.202517E-02
2.710315E-02 2.710315E-02 2.993381E-02 2.993381E-02
3.183138E-02 3.183138E-02 3.567978E-02 3.567978E-02
3.948729E-02 3.948729E-02 4.509284E-02 4.509284E-02
5.150307E-02 5.150307E-02 5.288889E-02 5.288889E-02
5.865469E-02 5.865469E-02 6.145588E-02 6.145588E-02
6.845863E-02 6.845863E-02 6.982843E-02 6.982843E-02
7.260386E-02 7.260386E-02 7.466225E-02 7.466225E-02
2.118542E-01 2.118542E-01 2.497064E-01 2.497064E-01
isppol= 1, k point number 3
-5.747357E-01 -5.529978E-01 -5.529038E-01 -5.529038E-01
-5.386871E-01 -5.386871E-01 -5.350333E-01 -5.350333E-01
-5.309683E-01 -5.268946E-01 -5.268946E-01 -5.261409E-01
-5.233246E-01 -5.184466E-01 -5.184466E-01 -5.069710E-01
-5.030579E-01 -5.027472E-01 -5.027472E-01 -4.950302E-01
-4.950302E-01 -4.902340E-01 -4.902340E-01 -4.886979E-01
-1.284541E-01 -1.284541E-01 -1.272971E-01 -1.169045E-01
-1.169045E-01 -1.148324E-01 -1.072160E-01 -1.072160E-01
-1.018896E-01 -1.018896E-01 -9.944781E-02 -9.563325E-02
-7.394345E-02 -7.394345E-02 -7.069009E-02 -6.620870E-02
-6.620870E-02 -6.448846E-02 -5.568029E-02 -4.823595E-02
-4.714919E-02 -4.714919E-02 -4.212946E-02 -4.031574E-02
-4.031574E-02 -3.627023E-02 -3.627023E-02 -2.806561E-02
-2.220371E-02 -2.220371E-02 -1.481466E-02 -1.448742E-02
-1.314501E-02 -1.314501E-02 -3.419132E-03 1.158746E-03
1.158746E-03 5.888849E-03 6.088952E-03 6.088952E-03
1.799593E-02 1.929443E-02 2.016110E-02 2.016110E-02
2.492996E-02 2.658626E-02 2.658626E-02 3.071164E-02
3.071164E-02 3.542689E-02 3.542689E-02 3.554780E-02
4.019583E-02 4.316064E-02 4.316064E-02 5.008534E-02
5.008534E-02 5.284716E-02 5.356564E-02 5.488713E-02
5.488713E-02 6.029768E-02 6.029768E-02 6.250143E-02
6.498583E-02 6.498583E-02 7.028360E-02 7.184063E-02
7.184063E-02 7.372496E-02 7.372496E-02 7.397535E-02
1.666118E-01 2.568266E-01 2.578979E-01 2.578979E-01
isppol= 1, k point number 4
-5.777428E-01 -5.471745E-01 -5.466475E-01 -5.458816E-01
-5.457361E-01 -5.391250E-01 -5.356717E-01 -5.349843E-01
-5.336808E-01 -5.281039E-01 -5.263939E-01 -5.254690E-01
-5.244129E-01 -5.242960E-01 -5.236560E-01 -5.105791E-01
-5.018092E-01 -4.984139E-01 -4.983278E-01 -4.981856E-01
-4.945531E-01 -4.884963E-01 -4.883631E-01 -4.880603E-01
-1.340612E-01 -1.320599E-01 -1.285677E-01 -1.148351E-01
-1.115566E-01 -1.095156E-01 -1.090927E-01 -1.041256E-01
-1.002425E-01 -9.450021E-02 -9.289122E-02 -8.252234E-02
-8.226032E-02 -7.978945E-02 -7.262173E-02 -7.147526E-02
-7.115377E-02 -7.037262E-02 -5.348079E-02 -5.305395E-02
-5.052419E-02 -4.852899E-02 -4.514959E-02 -4.163591E-02
-4.022940E-02 -3.743418E-02 -3.350292E-02 -3.314980E-02
-3.020354E-02 -1.859941E-02 -1.610560E-02 -1.514101E-02
-1.163685E-02 -6.150818E-03 -5.213402E-07 3.642202E-03
5.595553E-03 8.094335E-03 1.151982E-02 1.280189E-02
1.499917E-02 1.612710E-02 1.893135E-02 1.895736E-02
2.123463E-02 2.291857E-02 2.576732E-02 2.972922E-02
3.190881E-02 3.260300E-02 3.509704E-02 3.984422E-02
4.077246E-02 4.154023E-02 4.520787E-02 5.092343E-02
5.171157E-02 5.422275E-02 5.759466E-02 6.127281E-02
6.168730E-02 6.327054E-02 6.327380E-02 6.349568E-02
6.488317E-02 6.539789E-02 6.616974E-02 6.795519E-02
6.883488E-02 7.171022E-02 7.386751E-02 7.418091E-02
1.423318E-01 2.753276E-01 2.757260E-01 2.778847E-01
isppol= 1, k point number 5
-5.658855E-01 -5.658855E-01 -5.554117E-01 -5.554117E-01
-5.387667E-01 -5.387667E-01 -5.319745E-01 -5.319745E-01
-5.298789E-01 -5.298789E-01 -5.239873E-01 -5.239873E-01
-5.177824E-01 -5.177824E-01 -5.134746E-01 -5.134746E-01
-5.032636E-01 -5.032636E-01 -4.972081E-01 -4.972081E-01
-4.943189E-01 -4.943189E-01 -4.909768E-01 -4.909768E-01
-1.249514E-01 -1.249514E-01 -1.176052E-01 -1.176052E-01
-1.152396E-01 -1.152396E-01 -1.132554E-01 -1.132554E-01
-1.115896E-01 -1.115896E-01 -9.955255E-02 -9.955255E-02
-7.455938E-02 -7.455938E-02 -6.669619E-02 -6.669619E-02
-6.118738E-02 -6.118738E-02 -4.854086E-02 -4.854086E-02
-4.338507E-02 -4.338507E-02 -4.076051E-02 -4.076051E-02
-3.559650E-02 -3.559650E-02 -2.600870E-02 -2.600870E-02
-2.092341E-02 -2.092341E-02 -1.629953E-02 -1.629953E-02
-9.389678E-03 -9.389678E-03 -5.373614E-03 -5.373614E-03
-2.280688E-03 -2.280688E-03 4.497889E-03 4.497889E-03
1.071510E-02 1.071510E-02 2.202517E-02 2.202517E-02
2.710315E-02 2.710315E-02 2.993381E-02 2.993381E-02
3.183138E-02 3.183138E-02 3.567978E-02 3.567978E-02
3.948729E-02 3.948729E-02 4.509284E-02 4.509284E-02
5.150307E-02 5.150307E-02 5.288889E-02 5.288889E-02
5.865469E-02 5.865469E-02 6.145588E-02 6.145588E-02
6.845863E-02 6.845863E-02 6.982843E-02 6.982843E-02
7.260386E-02 7.260386E-02 7.466225E-02 7.466225E-02
2.118542E-01 2.118542E-01 2.497064E-01 2.497064E-01
isppol= 1, k point number 6
-5.658855E-01 -5.658855E-01 -5.554117E-01 -5.554117E-01
-5.387667E-01 -5.387667E-01 -5.319745E-01 -5.319745E-01
-5.298789E-01 -5.298789E-01 -5.239873E-01 -5.239873E-01
-5.177824E-01 -5.177824E-01 -5.134746E-01 -5.134746E-01
-5.032636E-01 -5.032636E-01 -4.972081E-01 -4.972081E-01
-4.943189E-01 -4.943189E-01 -4.909768E-01 -4.909768E-01
-1.249514E-01 -1.249514E-01 -1.176052E-01 -1.176052E-01
-1.152396E-01 -1.152396E-01 -1.132554E-01 -1.132554E-01
-1.115896E-01 -1.115896E-01 -9.955255E-02 -9.955255E-02
-7.455938E-02 -7.455938E-02 -6.669619E-02 -6.669619E-02
-6.118738E-02 -6.118738E-02 -4.854086E-02 -4.854086E-02
-4.338507E-02 -4.338507E-02 -4.076051E-02 -4.076051E-02
-3.559650E-02 -3.559650E-02 -2.600870E-02 -2.600870E-02
-2.092341E-02 -2.092341E-02 -1.629953E-02 -1.629953E-02
-9.389678E-03 -9.389678E-03 -5.373614E-03 -5.373614E-03
-2.280688E-03 -2.280688E-03 4.497889E-03 4.497889E-03
1.071510E-02 1.071510E-02 2.202517E-02 2.202517E-02
2.710315E-02 2.710315E-02 2.993381E-02 2.993381E-02
3.183138E-02 3.183138E-02 3.567978E-02 3.567978E-02
3.948729E-02 3.948729E-02 4.509284E-02 4.509284E-02
5.150307E-02 5.150307E-02 5.288889E-02 5.288889E-02
5.865469E-02 5.865469E-02 6.145588E-02 6.145588E-02
6.845863E-02 6.845863E-02 6.982843E-02 6.982843E-02
7.260386E-02 7.260386E-02 7.466225E-02 7.466225E-02
2.118542E-01 2.118542E-01 2.497064E-01 2.497064E-01
isppol= 1, k point number 7
-5.717214E-01 -5.605285E-01 -5.517742E-01 -5.508297E-01
-5.448081E-01 -5.423533E-01 -5.345063E-01 -5.331337E-01
-5.277519E-01 -5.276083E-01 -5.232349E-01 -5.210732E-01
-5.203476E-01 -5.190094E-01 -5.141744E-01 -5.071691E-01
-5.060399E-01 -5.048895E-01 -5.022513E-01 -4.972819E-01
-4.926992E-01 -4.917725E-01 -4.915470E-01 -4.894213E-01
-1.321971E-01 -1.256888E-01 -1.250695E-01 -1.202023E-01
-1.179232E-01 -1.161885E-01 -1.140645E-01 -1.074299E-01
-1.049994E-01 -9.632538E-02 -9.042325E-02 -8.981983E-02
-7.605583E-02 -7.480222E-02 -7.112006E-02 -6.940388E-02
-6.764639E-02 -5.870454E-02 -5.584007E-02 -5.336125E-02
-4.607514E-02 -4.539465E-02 -4.375079E-02 -4.318754E-02
-4.131796E-02 -3.625888E-02 -3.430520E-02 -2.241968E-02
-2.223730E-02 -1.911252E-02 -1.592202E-02 -1.357645E-02
-7.828033E-03 -5.745100E-03 -5.062749E-03 -3.291975E-03
-2.404045E-03 2.687176E-03 6.507155E-03 7.633398E-03
1.198193E-02 1.217223E-02 1.511320E-02 1.988148E-02
2.345846E-02 2.430472E-02 2.694832E-02 2.807711E-02
3.213318E-02 3.494870E-02 3.922417E-02 4.254488E-02
4.276141E-02 4.492983E-02 4.571812E-02 5.008898E-02
5.128481E-02 5.288845E-02 5.533207E-02 5.620087E-02
5.744540E-02 6.111407E-02 6.190373E-02 6.347611E-02
6.557286E-02 6.602956E-02 6.686918E-02 6.702907E-02
7.120871E-02 7.201351E-02 7.307719E-02 7.396910E-02
1.831542E-01 2.318847E-01 2.614159E-01 2.628761E-01
isppol= 1, k point number 8
-5.717401E-01 -5.604541E-01 -5.517499E-01 -5.509016E-01
-5.448886E-01 -5.421794E-01 -5.349456E-01 -5.327727E-01
-5.290235E-01 -5.262474E-01 -5.233724E-01 -5.214417E-01
-5.192942E-01 -5.192602E-01 -5.148331E-01 -5.075721E-01
-5.055733E-01 -5.046202E-01 -5.017962E-01 -4.981560E-01
-4.923308E-01 -4.922277E-01 -4.907083E-01 -4.898396E-01
-1.316548E-01 -1.271267E-01 -1.248558E-01 -1.212649E-01
-1.162734E-01 -1.155877E-01 -1.134241E-01 -1.073022E-01
-1.044438E-01 -1.011447E-01 -8.915432E-02 -8.759407E-02
-7.710139E-02 -7.380835E-02 -7.131009E-02 -7.007002E-02
-6.792076E-02 -5.814897E-02 -5.333784E-02 -5.180848E-02
-5.022416E-02 -4.647172E-02 -4.455408E-02 -4.328029E-02
-4.108147E-02 -3.855152E-02 -2.702756E-02 -2.672757E-02
-2.181500E-02 -1.785688E-02 -1.482640E-02 -1.380008E-02
-1.006091E-02 -4.640334E-03 -3.894602E-03 -2.149683E-03
-8.596540E-04 -5.988925E-04 3.511796E-03 6.515367E-03
1.382284E-02 1.384500E-02 1.778811E-02 1.938233E-02
1.988017E-02 2.394993E-02 2.593197E-02 3.001460E-02
3.383192E-02 3.664973E-02 3.917522E-02 4.142996E-02
4.204910E-02 4.541318E-02 4.588046E-02 4.722569E-02
5.145782E-02 5.466020E-02 5.531343E-02 5.650263E-02
5.865439E-02 5.978291E-02 6.162917E-02 6.317488E-02
6.403231E-02 6.633101E-02 6.801290E-02 6.810187E-02
7.006370E-02 7.211576E-02 7.297841E-02 7.413714E-02
1.831535E-01 2.318511E-01 2.614306E-01 2.630172E-01
isppol= 1, k point number 9
-5.747357E-01 -5.529978E-01 -5.529038E-01 -5.529038E-01
-5.386871E-01 -5.386871E-01 -5.350333E-01 -5.350333E-01
-5.309683E-01 -5.268946E-01 -5.268946E-01 -5.261409E-01
-5.233246E-01 -5.184466E-01 -5.184466E-01 -5.069710E-01
-5.030579E-01 -5.027472E-01 -5.027472E-01 -4.950302E-01
-4.950302E-01 -4.902340E-01 -4.902340E-01 -4.886979E-01
-1.284541E-01 -1.284541E-01 -1.272971E-01 -1.169045E-01
-1.169045E-01 -1.148324E-01 -1.072160E-01 -1.072160E-01
-1.018896E-01 -1.018896E-01 -9.944781E-02 -9.563325E-02
-7.394345E-02 -7.394345E-02 -7.069009E-02 -6.620870E-02
-6.620870E-02 -6.448846E-02 -5.568029E-02 -4.823595E-02
-4.714919E-02 -4.714919E-02 -4.212946E-02 -4.031574E-02
-4.031574E-02 -3.627023E-02 -3.627023E-02 -2.806561E-02
-2.220371E-02 -2.220371E-02 -1.481466E-02 -1.448742E-02
-1.314501E-02 -1.314501E-02 -3.419132E-03 1.158746E-03
1.158746E-03 5.888849E-03 6.088952E-03 6.088952E-03
1.799593E-02 1.929443E-02 2.016110E-02 2.016110E-02
2.492996E-02 2.658626E-02 2.658626E-02 3.071164E-02
3.071164E-02 3.542689E-02 3.542689E-02 3.554780E-02
4.019583E-02 4.316064E-02 4.316064E-02 5.008534E-02
5.008534E-02 5.284716E-02 5.356564E-02 5.488713E-02
5.488713E-02 6.029768E-02 6.029768E-02 6.250143E-02
6.498583E-02 6.498583E-02 7.028360E-02 7.184063E-02
7.184063E-02 7.372496E-02 7.372496E-02 7.397535E-02
1.666118E-01 2.568266E-01 2.578979E-01 2.578979E-01
isppol= 1, k point number 10
-5.717401E-01 -5.604541E-01 -5.517499E-01 -5.509016E-01
-5.448886E-01 -5.421794E-01 -5.349456E-01 -5.327727E-01
-5.290235E-01 -5.262474E-01 -5.233724E-01 -5.214417E-01
-5.192942E-01 -5.192602E-01 -5.148331E-01 -5.075721E-01
-5.055733E-01 -5.046202E-01 -5.017962E-01 -4.981560E-01
-4.923308E-01 -4.922277E-01 -4.907083E-01 -4.898396E-01
-1.316548E-01 -1.271267E-01 -1.248558E-01 -1.212649E-01
-1.162734E-01 -1.155877E-01 -1.134241E-01 -1.073022E-01
-1.044438E-01 -1.011447E-01 -8.915432E-02 -8.759407E-02
-7.710139E-02 -7.380835E-02 -7.131009E-02 -7.007002E-02
-6.792076E-02 -5.814897E-02 -5.333784E-02 -5.180848E-02
-5.022416E-02 -4.647172E-02 -4.455408E-02 -4.328029E-02
-4.108147E-02 -3.855152E-02 -2.702756E-02 -2.672757E-02
-2.181500E-02 -1.785688E-02 -1.482640E-02 -1.380008E-02
-1.006091E-02 -4.640334E-03 -3.894602E-03 -2.149683E-03
-8.596540E-04 -5.988925E-04 3.511796E-03 6.515367E-03
1.382284E-02 1.384500E-02 1.778811E-02 1.938233E-02
1.988017E-02 2.394993E-02 2.593197E-02 3.001460E-02
3.383192E-02 3.664973E-02 3.917522E-02 4.142996E-02
4.204910E-02 4.541318E-02 4.588046E-02 4.722569E-02
5.145782E-02 5.466020E-02 5.531343E-02 5.650263E-02
5.865439E-02 5.978291E-02 6.162917E-02 6.317488E-02
6.403231E-02 6.633101E-02 6.801290E-02 6.810187E-02
7.006370E-02 7.211576E-02 7.297841E-02 7.413714E-02
1.831535E-01 2.318511E-01 2.614306E-01 2.630172E-01
isppol= 1, k point number 11
-5.634073E-01 -5.634073E-01 -5.632635E-01 -5.488116E-01
-5.456095E-01 -5.456095E-01 -5.353782E-01 -5.275545E-01
-5.275545E-01 -5.246463E-01 -5.212204E-01 -5.212204E-01
-5.162775E-01 -5.143840E-01 -5.143840E-01 -5.127293E-01
-5.070271E-01 -5.070271E-01 -4.971878E-01 -4.962744E-01
-4.962744E-01 -4.931151E-01 -4.931151E-01 -4.904958E-01
-1.286767E-01 -1.286767E-01 -1.275795E-01 -1.219238E-01
-1.219238E-01 -1.214747E-01 -1.026934E-01 -1.026934E-01
-1.026151E-01 -9.765520E-02 -9.315097E-02 -9.315097E-02
-8.391008E-02 -7.216094E-02 -6.633524E-02 -6.633524E-02
-6.558199E-02 -6.084936E-02 -5.534872E-02 -5.534872E-02
-4.609320E-02 -4.585235E-02 -4.585235E-02 -3.766071E-02
-3.766071E-02 -3.533929E-02 -2.705300E-02 -2.705300E-02
-2.415841E-02 -2.082955E-02 -1.860576E-02 -1.860576E-02
-9.396010E-03 -3.479374E-03 -3.479374E-03 1.644514E-03
1.644514E-03 2.892873E-03 4.713010E-03 4.713010E-03
7.196882E-03 1.120149E-02 1.120149E-02 2.243610E-02
2.243610E-02 2.508012E-02 2.714670E-02 2.714670E-02
3.032039E-02 3.453734E-02 3.453734E-02 4.152298E-02
4.546162E-02 4.546162E-02 4.951389E-02 5.407760E-02
5.407760E-02 5.459128E-02 5.552946E-02 5.552946E-02
5.968805E-02 6.019076E-02 6.019076E-02 6.390522E-02
6.625783E-02 6.679781E-02 6.679781E-02 6.835458E-02
6.835458E-02 7.127075E-02 7.214946E-02 7.214946E-02
2.201852E-01 2.201852E-01 2.209611E-01 2.745022E-01
isppol= 1, k point number 12
-5.717214E-01 -5.605285E-01 -5.517742E-01 -5.508297E-01
-5.448081E-01 -5.423533E-01 -5.345063E-01 -5.331337E-01
-5.277519E-01 -5.276083E-01 -5.232349E-01 -5.210732E-01
-5.203476E-01 -5.190094E-01 -5.141744E-01 -5.071691E-01
-5.060399E-01 -5.048895E-01 -5.022513E-01 -4.972819E-01
-4.926992E-01 -4.917725E-01 -4.915470E-01 -4.894213E-01
-1.321971E-01 -1.256888E-01 -1.250695E-01 -1.202023E-01
-1.179232E-01 -1.161885E-01 -1.140645E-01 -1.074299E-01
-1.049994E-01 -9.632538E-02 -9.042325E-02 -8.981983E-02
-7.605583E-02 -7.480222E-02 -7.112006E-02 -6.940388E-02
-6.764639E-02 -5.870454E-02 -5.584007E-02 -5.336125E-02
-4.607514E-02 -4.539465E-02 -4.375079E-02 -4.318754E-02
-4.131796E-02 -3.625888E-02 -3.430520E-02 -2.241968E-02
-2.223730E-02 -1.911252E-02 -1.592202E-02 -1.357645E-02
-7.828033E-03 -5.745100E-03 -5.062749E-03 -3.291975E-03
-2.404045E-03 2.687176E-03 6.507155E-03 7.633398E-03
1.198193E-02 1.217223E-02 1.511320E-02 1.988148E-02
2.345846E-02 2.430472E-02 2.694832E-02 2.807711E-02
3.213318E-02 3.494870E-02 3.922417E-02 4.254488E-02
4.276141E-02 4.492983E-02 4.571812E-02 5.008898E-02
5.128481E-02 5.288845E-02 5.533207E-02 5.620087E-02
5.744540E-02 6.111407E-02 6.190373E-02 6.347611E-02
6.557286E-02 6.602956E-02 6.686918E-02 6.702907E-02
7.120871E-02 7.201351E-02 7.307719E-02 7.396910E-02
1.831542E-01 2.318847E-01 2.614159E-01 2.628761E-01
isppol= 1, k point number 13
-5.777428E-01 -5.471745E-01 -5.466475E-01 -5.458816E-01
-5.457361E-01 -5.391250E-01 -5.356717E-01 -5.349843E-01
-5.336808E-01 -5.281039E-01 -5.263939E-01 -5.254690E-01
-5.244129E-01 -5.242960E-01 -5.236560E-01 -5.105791E-01
-5.018092E-01 -4.984139E-01 -4.983278E-01 -4.981856E-01
-4.945531E-01 -4.884963E-01 -4.883631E-01 -4.880603E-01
-1.340612E-01 -1.320599E-01 -1.285677E-01 -1.148351E-01
-1.115566E-01 -1.095156E-01 -1.090927E-01 -1.041256E-01
-1.002425E-01 -9.450021E-02 -9.289122E-02 -8.252234E-02
-8.226032E-02 -7.978945E-02 -7.262173E-02 -7.147526E-02
-7.115377E-02 -7.037262E-02 -5.348079E-02 -5.305395E-02
-5.052419E-02 -4.852899E-02 -4.514959E-02 -4.163591E-02
-4.022940E-02 -3.743418E-02 -3.350292E-02 -3.314980E-02
-3.020354E-02 -1.859941E-02 -1.610560E-02 -1.514101E-02
-1.163685E-02 -6.150818E-03 -5.213402E-07 3.642202E-03
5.595553E-03 8.094335E-03 1.151982E-02 1.280189E-02
1.499917E-02 1.612710E-02 1.893135E-02 1.895736E-02
2.123463E-02 2.291857E-02 2.576732E-02 2.972922E-02
3.190881E-02 3.260300E-02 3.509704E-02 3.984422E-02
4.077246E-02 4.154023E-02 4.520787E-02 5.092343E-02
5.171157E-02 5.422275E-02 5.759466E-02 6.127281E-02
6.168730E-02 6.327054E-02 6.327380E-02 6.349568E-02
6.488317E-02 6.539789E-02 6.616974E-02 6.795519E-02
6.883488E-02 7.171022E-02 7.386751E-02 7.418091E-02
1.423318E-01 2.753276E-01 2.757260E-01 2.778847E-01
isppol= 1, k point number 14
-5.717214E-01 -5.605285E-01 -5.517742E-01 -5.508297E-01
-5.448081E-01 -5.423533E-01 -5.345063E-01 -5.331337E-01
-5.277519E-01 -5.276083E-01 -5.232349E-01 -5.210732E-01
-5.203476E-01 -5.190094E-01 -5.141744E-01 -5.071691E-01
-5.060399E-01 -5.048895E-01 -5.022513E-01 -4.972819E-01
-4.926992E-01 -4.917725E-01 -4.915470E-01 -4.894213E-01
-1.321971E-01 -1.256888E-01 -1.250695E-01 -1.202023E-01
-1.179232E-01 -1.161885E-01 -1.140645E-01 -1.074299E-01
-1.049994E-01 -9.632538E-02 -9.042325E-02 -8.981983E-02
-7.605583E-02 -7.480222E-02 -7.112006E-02 -6.940388E-02
-6.764639E-02 -5.870454E-02 -5.584007E-02 -5.336125E-02
-4.607514E-02 -4.539465E-02 -4.375079E-02 -4.318754E-02
-4.131796E-02 -3.625888E-02 -3.430520E-02 -2.241968E-02
-2.223730E-02 -1.911252E-02 -1.592202E-02 -1.357645E-02
-7.828033E-03 -5.745100E-03 -5.062749E-03 -3.291975E-03
-2.404045E-03 2.687176E-03 6.507155E-03 7.633398E-03
1.198193E-02 1.217223E-02 1.511320E-02 1.988148E-02
2.345846E-02 2.430472E-02 2.694832E-02 2.807711E-02
3.213318E-02 3.494870E-02 3.922417E-02 4.254488E-02
4.276141E-02 4.492983E-02 4.571812E-02 5.008898E-02
5.128481E-02 5.288845E-02 5.533207E-02 5.620087E-02
5.744540E-02 6.111407E-02 6.190373E-02 6.347611E-02
6.557286E-02 6.602956E-02 6.686918E-02 6.702907E-02
7.120871E-02 7.201351E-02 7.307719E-02 7.396910E-02
1.831542E-01 2.318847E-01 2.614159E-01 2.628761E-01
isppol= 1, k point number 15
-5.717401E-01 -5.604541E-01 -5.517499E-01 -5.509016E-01
-5.448886E-01 -5.421794E-01 -5.349456E-01 -5.327727E-01
-5.290235E-01 -5.262474E-01 -5.233724E-01 -5.214417E-01
-5.192942E-01 -5.192602E-01 -5.148331E-01 -5.075721E-01
-5.055733E-01 -5.046202E-01 -5.017962E-01 -4.981560E-01
-4.923308E-01 -4.922277E-01 -4.907083E-01 -4.898396E-01
-1.316548E-01 -1.271267E-01 -1.248558E-01 -1.212649E-01
-1.162734E-01 -1.155877E-01 -1.134241E-01 -1.073022E-01
-1.044438E-01 -1.011447E-01 -8.915432E-02 -8.759407E-02
-7.710139E-02 -7.380835E-02 -7.131009E-02 -7.007002E-02
-6.792076E-02 -5.814897E-02 -5.333784E-02 -5.180848E-02
-5.022416E-02 -4.647172E-02 -4.455408E-02 -4.328029E-02
-4.108147E-02 -3.855152E-02 -2.702756E-02 -2.672757E-02
-2.181500E-02 -1.785688E-02 -1.482640E-02 -1.380008E-02
-1.006091E-02 -4.640334E-03 -3.894602E-03 -2.149683E-03
-8.596540E-04 -5.988925E-04 3.511796E-03 6.515367E-03
1.382284E-02 1.384500E-02 1.778811E-02 1.938233E-02
1.988017E-02 2.394993E-02 2.593197E-02 3.001460E-02
3.383192E-02 3.664973E-02 3.917522E-02 4.142996E-02
4.204910E-02 4.541318E-02 4.588046E-02 4.722569E-02
5.145782E-02 5.466020E-02 5.531343E-02 5.650263E-02
5.865439E-02 5.978291E-02 6.162917E-02 6.317488E-02
6.403231E-02 6.633101E-02 6.801290E-02 6.810187E-02
7.006370E-02 7.211576E-02 7.297841E-02 7.413714E-02
1.831535E-01 2.318511E-01 2.614306E-01 2.630172E-01
isppol= 1, k point number 16
-5.777428E-01 -5.471745E-01 -5.466475E-01 -5.458816E-01
-5.457361E-01 -5.391250E-01 -5.356717E-01 -5.349843E-01
-5.336808E-01 -5.281039E-01 -5.263939E-01 -5.254690E-01
-5.244129E-01 -5.242960E-01 -5.236560E-01 -5.105791E-01
-5.018092E-01 -4.984139E-01 -4.983278E-01 -4.981856E-01
-4.945531E-01 -4.884963E-01 -4.883631E-01 -4.880603E-01
-1.340612E-01 -1.320599E-01 -1.285677E-01 -1.148351E-01
-1.115566E-01 -1.095156E-01 -1.090927E-01 -1.041256E-01
-1.002425E-01 -9.450021E-02 -9.289122E-02 -8.252234E-02
-8.226032E-02 -7.978945E-02 -7.262173E-02 -7.147526E-02
-7.115377E-02 -7.037262E-02 -5.348079E-02 -5.305395E-02
-5.052419E-02 -4.852899E-02 -4.514959E-02 -4.163591E-02
-4.022940E-02 -3.743418E-02 -3.350292E-02 -3.314980E-02
-3.020354E-02 -1.859941E-02 -1.610560E-02 -1.514101E-02
-1.163685E-02 -6.150818E-03 -5.213402E-07 3.642202E-03
5.595553E-03 8.094335E-03 1.151982E-02 1.280189E-02
1.499917E-02 1.612710E-02 1.893135E-02 1.895736E-02
2.123463E-02 2.291857E-02 2.576732E-02 2.972922E-02
3.190881E-02 3.260300E-02 3.509704E-02 3.984422E-02
4.077246E-02 4.154023E-02 4.520787E-02 5.092343E-02
5.171157E-02 5.422275E-02 5.759466E-02 6.127281E-02
6.168730E-02 6.327054E-02 6.327380E-02 6.349568E-02
6.488317E-02 6.539789E-02 6.616974E-02 6.795519E-02
6.883488E-02 7.171022E-02 7.386751E-02 7.418091E-02
1.423318E-01 2.753276E-01 2.757260E-01 2.778847E-01
isppol= 1, k point number 17
-5.658855E-01 -5.658855E-01 -5.554117E-01 -5.554117E-01
-5.387667E-01 -5.387667E-01 -5.319745E-01 -5.319745E-01
-5.298789E-01 -5.298789E-01 -5.239873E-01 -5.239873E-01
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1.071510E-02 1.071510E-02 2.202517E-02 2.202517E-02
2.710315E-02 2.710315E-02 2.993381E-02 2.993381E-02
3.183138E-02 3.183138E-02 3.567978E-02 3.567978E-02
3.948729E-02 3.948729E-02 4.509284E-02 4.509284E-02
5.150307E-02 5.150307E-02 5.288889E-02 5.288889E-02
5.865469E-02 5.865469E-02 6.145588E-02 6.145588E-02
6.845863E-02 6.845863E-02 6.982843E-02 6.982843E-02
7.260386E-02 7.260386E-02 7.466225E-02 7.466225E-02
2.118542E-01 2.118542E-01 2.497064E-01 2.497064E-01
isppol= 1, k point number 18
-5.658855E-01 -5.658855E-01 -5.554117E-01 -5.554117E-01
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1.071510E-02 1.071510E-02 2.202517E-02 2.202517E-02
2.710315E-02 2.710315E-02 2.993381E-02 2.993381E-02
3.183138E-02 3.183138E-02 3.567978E-02 3.567978E-02
3.948729E-02 3.948729E-02 4.509284E-02 4.509284E-02
5.150307E-02 5.150307E-02 5.288889E-02 5.288889E-02
5.865469E-02 5.865469E-02 6.145588E-02 6.145588E-02
6.845863E-02 6.845863E-02 6.982843E-02 6.982843E-02
7.260386E-02 7.260386E-02 7.466225E-02 7.466225E-02
2.118542E-01 2.118542E-01 2.497064E-01 2.497064E-01
isppol= 1, k point number 19
-5.717401E-01 -5.604541E-01 -5.517499E-01 -5.509016E-01
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1.382284E-02 1.384500E-02 1.778811E-02 1.938233E-02
1.988017E-02 2.394993E-02 2.593197E-02 3.001460E-02
3.383192E-02 3.664973E-02 3.917522E-02 4.142996E-02
4.204910E-02 4.541318E-02 4.588046E-02 4.722569E-02
5.145782E-02 5.466020E-02 5.531343E-02 5.650263E-02
5.865439E-02 5.978291E-02 6.162917E-02 6.317488E-02
6.403231E-02 6.633101E-02 6.801290E-02 6.810187E-02
7.006370E-02 7.211576E-02 7.297841E-02 7.413714E-02
1.831535E-01 2.318511E-01 2.614306E-01 2.630172E-01
isppol= 1, k point number 20
-5.717214E-01 -5.605285E-01 -5.517742E-01 -5.508297E-01
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1.198193E-02 1.217223E-02 1.511320E-02 1.988148E-02
2.345846E-02 2.430472E-02 2.694832E-02 2.807711E-02
3.213318E-02 3.494870E-02 3.922417E-02 4.254488E-02
4.276141E-02 4.492983E-02 4.571812E-02 5.008898E-02
5.128481E-02 5.288845E-02 5.533207E-02 5.620087E-02
5.744540E-02 6.111407E-02 6.190373E-02 6.347611E-02
6.557286E-02 6.602956E-02 6.686918E-02 6.702907E-02
7.120871E-02 7.201351E-02 7.307719E-02 7.396910E-02
1.831542E-01 2.318847E-01 2.614159E-01 2.628761E-01
isppol= 1, k point number 21
-5.658855E-01 -5.658855E-01 -5.554117E-01 -5.554117E-01
-5.387667E-01 -5.387667E-01 -5.319745E-01 -5.319745E-01
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1.071510E-02 1.071510E-02 2.202517E-02 2.202517E-02
2.710315E-02 2.710315E-02 2.993381E-02 2.993381E-02
3.183138E-02 3.183138E-02 3.567978E-02 3.567978E-02
3.948729E-02 3.948729E-02 4.509284E-02 4.509284E-02
5.150307E-02 5.150307E-02 5.288889E-02 5.288889E-02
5.865469E-02 5.865469E-02 6.145588E-02 6.145588E-02
6.845863E-02 6.845863E-02 6.982843E-02 6.982843E-02
7.260386E-02 7.260386E-02 7.466225E-02 7.466225E-02
2.118542E-01 2.118542E-01 2.497064E-01 2.497064E-01
isppol= 1, k point number 22
-5.634073E-01 -5.634073E-01 -5.632635E-01 -5.488116E-01
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1.644514E-03 2.892873E-03 4.713010E-03 4.713010E-03
7.196882E-03 1.120149E-02 1.120149E-02 2.243610E-02
2.243610E-02 2.508012E-02 2.714670E-02 2.714670E-02
3.032039E-02 3.453734E-02 3.453734E-02 4.152298E-02
4.546162E-02 4.546162E-02 4.951389E-02 5.407760E-02
5.407760E-02 5.459128E-02 5.552946E-02 5.552946E-02
5.968805E-02 6.019076E-02 6.019076E-02 6.390522E-02
6.625783E-02 6.679781E-02 6.679781E-02 6.835458E-02
6.835458E-02 7.127075E-02 7.214946E-02 7.214946E-02
2.201852E-01 2.201852E-01 2.209611E-01 2.745022E-01
isppol= 1, k point number 23
-5.662546E-01 -5.567945E-01 -5.567613E-01 -5.555552E-01
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2.423485E-03 4.806164E-03 8.394523E-03 1.016761E-02
1.206006E-02 1.462516E-02 1.667286E-02 1.796464E-02
2.178189E-02 2.318966E-02 2.597014E-02 2.879011E-02
3.055014E-02 3.321850E-02 3.568949E-02 3.997678E-02
4.405552E-02 5.042508E-02 5.210542E-02 5.300367E-02
5.669848E-02 5.684332E-02 5.776906E-02 5.788126E-02
5.991535E-02 6.065030E-02 6.236740E-02 6.345117E-02
6.493217E-02 6.601896E-02 6.812052E-02 6.832780E-02
6.914339E-02 6.939170E-02 6.989283E-02 6.989561E-02
2.068769E-01 2.430155E-01 2.434857E-01 2.448661E-01
isppol= 1, k point number 24
-5.634073E-01 -5.634073E-01 -5.632635E-01 -5.488116E-01
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1.644514E-03 2.892873E-03 4.713010E-03 4.713010E-03
7.196882E-03 1.120149E-02 1.120149E-02 2.243610E-02
2.243610E-02 2.508012E-02 2.714670E-02 2.714670E-02
3.032039E-02 3.453734E-02 3.453734E-02 4.152298E-02
4.546162E-02 4.546162E-02 4.951389E-02 5.407760E-02
5.407760E-02 5.459128E-02 5.552946E-02 5.552946E-02
5.968805E-02 6.019076E-02 6.019076E-02 6.390522E-02
6.625783E-02 6.679781E-02 6.679781E-02 6.835458E-02
6.835458E-02 7.127075E-02 7.214946E-02 7.214946E-02
2.201852E-01 2.201852E-01 2.209611E-01 2.745022E-01
isppol= 1, k point number 25
-5.717214E-01 -5.605285E-01 -5.517742E-01 -5.508297E-01
-5.448081E-01 -5.423533E-01 -5.345063E-01 -5.331337E-01
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1.198193E-02 1.217223E-02 1.511320E-02 1.988148E-02
2.345846E-02 2.430472E-02 2.694832E-02 2.807711E-02
3.213318E-02 3.494870E-02 3.922417E-02 4.254488E-02
4.276141E-02 4.492983E-02 4.571812E-02 5.008898E-02
5.128481E-02 5.288845E-02 5.533207E-02 5.620087E-02
5.744540E-02 6.111407E-02 6.190373E-02 6.347611E-02
6.557286E-02 6.602956E-02 6.686918E-02 6.702907E-02
7.120871E-02 7.201351E-02 7.307719E-02 7.396910E-02
1.831542E-01 2.318847E-01 2.614159E-01 2.628761E-01
isppol= 1, k point number 26
-5.662546E-01 -5.567945E-01 -5.567613E-01 -5.555552E-01
-5.554917E-01 -5.484241E-01 -5.266796E-01 -5.263455E-01
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-5.094464E-01 -5.084200E-01 -4.995829E-01 -4.974086E-01
-4.946678E-01 -4.932456E-01 -4.923207E-01 -4.920945E-01
-1.336744E-01 -1.306591E-01 -1.299440E-01 -1.251710E-01
-1.218964E-01 -1.218114E-01 -1.009856E-01 -9.863026E-02
-9.768104E-02 -9.715758E-02 -9.083395E-02 -7.120149E-02
-7.084163E-02 -6.748585E-02 -6.744349E-02 -6.627665E-02
-6.594042E-02 -6.582463E-02 -6.490747E-02 -6.267151E-02
-6.048115E-02 -5.620819E-02 -4.926840E-02 -3.735840E-02
-3.506819E-02 -3.417148E-02 -3.321415E-02 -3.035232E-02
-2.824254E-02 -2.184635E-02 -1.927471E-02 -1.305239E-02
-8.130031E-03 -5.577078E-03 -2.220776E-03 1.433391E-04
2.423485E-03 4.806164E-03 8.394523E-03 1.016761E-02
1.206006E-02 1.462516E-02 1.667286E-02 1.796464E-02
2.178189E-02 2.318966E-02 2.597014E-02 2.879011E-02
3.055014E-02 3.321850E-02 3.568949E-02 3.997678E-02
4.405552E-02 5.042508E-02 5.210542E-02 5.300367E-02
5.669848E-02 5.684332E-02 5.776906E-02 5.788126E-02
5.991535E-02 6.065030E-02 6.236740E-02 6.345117E-02
6.493217E-02 6.601896E-02 6.812052E-02 6.832780E-02
6.914339E-02 6.939170E-02 6.989283E-02 6.989561E-02
2.068769E-01 2.430155E-01 2.434857E-01 2.448661E-01
isppol= 1, k point number 27
-5.662546E-01 -5.567945E-01 -5.567613E-01 -5.555552E-01
-5.554917E-01 -5.484241E-01 -5.266796E-01 -5.263455E-01
-5.262010E-01 -5.257447E-01 -5.195903E-01 -5.166062E-01
-5.161352E-01 -5.141704E-01 -5.139960E-01 -5.128481E-01
-5.094464E-01 -5.084200E-01 -4.995829E-01 -4.974086E-01
-4.946678E-01 -4.932456E-01 -4.923207E-01 -4.920945E-01
-1.336744E-01 -1.306591E-01 -1.299440E-01 -1.251710E-01
-1.218964E-01 -1.218114E-01 -1.009856E-01 -9.863026E-02
-9.768104E-02 -9.715758E-02 -9.083395E-02 -7.120149E-02
-7.084163E-02 -6.748585E-02 -6.744349E-02 -6.627665E-02
-6.594042E-02 -6.582463E-02 -6.490747E-02 -6.267151E-02
-6.048115E-02 -5.620819E-02 -4.926840E-02 -3.735840E-02
-3.506819E-02 -3.417148E-02 -3.321415E-02 -3.035232E-02
-2.824254E-02 -2.184635E-02 -1.927471E-02 -1.305239E-02
-8.130031E-03 -5.577078E-03 -2.220776E-03 1.433391E-04
2.423485E-03 4.806164E-03 8.394523E-03 1.016761E-02
1.206006E-02 1.462516E-02 1.667286E-02 1.796464E-02
2.178189E-02 2.318966E-02 2.597014E-02 2.879011E-02
3.055014E-02 3.321850E-02 3.568949E-02 3.997678E-02
4.405552E-02 5.042508E-02 5.210542E-02 5.300367E-02
5.669848E-02 5.684332E-02 5.776906E-02 5.788126E-02
5.991535E-02 6.065030E-02 6.236740E-02 6.345117E-02
6.493217E-02 6.601896E-02 6.812052E-02 6.832780E-02
6.914339E-02 6.939170E-02 6.989283E-02 6.989561E-02
2.068769E-01 2.430155E-01 2.434857E-01 2.448661E-01
isppol= 1, k point number 28
-5.717401E-01 -5.604541E-01 -5.517499E-01 -5.509016E-01
-5.448886E-01 -5.421794E-01 -5.349456E-01 -5.327727E-01
-5.290235E-01 -5.262474E-01 -5.233724E-01 -5.214417E-01
-5.192942E-01 -5.192602E-01 -5.148331E-01 -5.075721E-01
-5.055733E-01 -5.046202E-01 -5.017962E-01 -4.981560E-01
-4.923308E-01 -4.922277E-01 -4.907083E-01 -4.898396E-01
-1.316548E-01 -1.271267E-01 -1.248558E-01 -1.212649E-01
-1.162734E-01 -1.155877E-01 -1.134241E-01 -1.073022E-01
-1.044438E-01 -1.011447E-01 -8.915432E-02 -8.759407E-02
-7.710139E-02 -7.380835E-02 -7.131009E-02 -7.007002E-02
-6.792076E-02 -5.814897E-02 -5.333784E-02 -5.180848E-02
-5.022416E-02 -4.647172E-02 -4.455408E-02 -4.328029E-02
-4.108147E-02 -3.855152E-02 -2.702756E-02 -2.672757E-02
-2.181500E-02 -1.785688E-02 -1.482640E-02 -1.380008E-02
-1.006091E-02 -4.640334E-03 -3.894602E-03 -2.149683E-03
-8.596540E-04 -5.988925E-04 3.511796E-03 6.515367E-03
1.382284E-02 1.384500E-02 1.778811E-02 1.938233E-02
1.988017E-02 2.394993E-02 2.593197E-02 3.001460E-02
3.383192E-02 3.664973E-02 3.917522E-02 4.142996E-02
4.204910E-02 4.541318E-02 4.588046E-02 4.722569E-02
5.145782E-02 5.466020E-02 5.531343E-02 5.650263E-02
5.865439E-02 5.978291E-02 6.162917E-02 6.317488E-02
6.403231E-02 6.633101E-02 6.801290E-02 6.810187E-02
7.006370E-02 7.211576E-02 7.297841E-02 7.413714E-02
1.831535E-01 2.318511E-01 2.614306E-01 2.630172E-01
isppol= 1, k point number 29
-5.717401E-01 -5.604541E-01 -5.517499E-01 -5.509016E-01
-5.448886E-01 -5.421794E-01 -5.349456E-01 -5.327727E-01
-5.290235E-01 -5.262474E-01 -5.233724E-01 -5.214417E-01
-5.192942E-01 -5.192602E-01 -5.148331E-01 -5.075721E-01
-5.055733E-01 -5.046202E-01 -5.017962E-01 -4.981560E-01
-4.923308E-01 -4.922277E-01 -4.907083E-01 -4.898396E-01
-1.316548E-01 -1.271267E-01 -1.248558E-01 -1.212649E-01
-1.162734E-01 -1.155877E-01 -1.134241E-01 -1.073022E-01
-1.044438E-01 -1.011447E-01 -8.915432E-02 -8.759407E-02
-7.710139E-02 -7.380835E-02 -7.131009E-02 -7.007002E-02
-6.792076E-02 -5.814897E-02 -5.333784E-02 -5.180848E-02
-5.022416E-02 -4.647172E-02 -4.455408E-02 -4.328029E-02
-4.108147E-02 -3.855152E-02 -2.702756E-02 -2.672757E-02
-2.181500E-02 -1.785688E-02 -1.482640E-02 -1.380008E-02
-1.006091E-02 -4.640334E-03 -3.894602E-03 -2.149683E-03
-8.596540E-04 -5.988925E-04 3.511796E-03 6.515367E-03
1.382284E-02 1.384500E-02 1.778811E-02 1.938233E-02
1.988017E-02 2.394993E-02 2.593197E-02 3.001460E-02
3.383192E-02 3.664973E-02 3.917522E-02 4.142996E-02
4.204910E-02 4.541318E-02 4.588046E-02 4.722569E-02
5.145782E-02 5.466020E-02 5.531343E-02 5.650263E-02
5.865439E-02 5.978291E-02 6.162917E-02 6.317488E-02
6.403231E-02 6.633101E-02 6.801290E-02 6.810187E-02
7.006370E-02 7.211576E-02 7.297841E-02 7.413714E-02
1.831535E-01 2.318511E-01 2.614306E-01 2.630172E-01
isppol= 1, k point number 30
-5.634073E-01 -5.634073E-01 -5.632635E-01 -5.488116E-01
-5.456095E-01 -5.456095E-01 -5.353782E-01 -5.275545E-01
-5.275545E-01 -5.246463E-01 -5.212204E-01 -5.212204E-01
-5.162775E-01 -5.143840E-01 -5.143840E-01 -5.127293E-01
-5.070271E-01 -5.070271E-01 -4.971878E-01 -4.962744E-01
-4.962744E-01 -4.931151E-01 -4.931151E-01 -4.904958E-01
-1.286767E-01 -1.286767E-01 -1.275795E-01 -1.219238E-01
-1.219238E-01 -1.214747E-01 -1.026934E-01 -1.026934E-01
-1.026151E-01 -9.765520E-02 -9.315097E-02 -9.315097E-02
-8.391008E-02 -7.216094E-02 -6.633524E-02 -6.633524E-02
-6.558199E-02 -6.084936E-02 -5.534872E-02 -5.534872E-02
-4.609320E-02 -4.585235E-02 -4.585235E-02 -3.766071E-02
-3.766071E-02 -3.533929E-02 -2.705300E-02 -2.705300E-02
-2.415841E-02 -2.082955E-02 -1.860576E-02 -1.860576E-02
-9.396010E-03 -3.479374E-03 -3.479374E-03 1.644514E-03
1.644514E-03 2.892873E-03 4.713010E-03 4.713010E-03
7.196882E-03 1.120149E-02 1.120149E-02 2.243610E-02
2.243610E-02 2.508012E-02 2.714670E-02 2.714670E-02
3.032039E-02 3.453734E-02 3.453734E-02 4.152298E-02
4.546162E-02 4.546162E-02 4.951389E-02 5.407760E-02
5.407760E-02 5.459128E-02 5.552946E-02 5.552946E-02
5.968805E-02 6.019076E-02 6.019076E-02 6.390522E-02
6.625783E-02 6.679781E-02 6.679781E-02 6.835458E-02
6.835458E-02 7.127075E-02 7.214946E-02 7.214946E-02
2.201852E-01 2.201852E-01 2.209611E-01 2.745022E-01
isppol= 1, k point number 31
-5.717214E-01 -5.605285E-01 -5.517742E-01 -5.508297E-01
-5.448081E-01 -5.423533E-01 -5.345063E-01 -5.331337E-01
-5.277519E-01 -5.276083E-01 -5.232349E-01 -5.210732E-01
-5.203476E-01 -5.190094E-01 -5.141744E-01 -5.071691E-01
-5.060399E-01 -5.048895E-01 -5.022513E-01 -4.972819E-01
-4.926992E-01 -4.917725E-01 -4.915470E-01 -4.894213E-01
-1.321971E-01 -1.256888E-01 -1.250695E-01 -1.202023E-01
-1.179232E-01 -1.161885E-01 -1.140645E-01 -1.074299E-01
-1.049994E-01 -9.632538E-02 -9.042325E-02 -8.981983E-02
-7.605583E-02 -7.480222E-02 -7.112006E-02 -6.940388E-02
-6.764639E-02 -5.870454E-02 -5.584007E-02 -5.336125E-02
-4.607514E-02 -4.539465E-02 -4.375079E-02 -4.318754E-02
-4.131796E-02 -3.625888E-02 -3.430520E-02 -2.241968E-02
-2.223730E-02 -1.911252E-02 -1.592202E-02 -1.357645E-02
-7.828033E-03 -5.745100E-03 -5.062749E-03 -3.291975E-03
-2.404045E-03 2.687176E-03 6.507155E-03 7.633398E-03
1.198193E-02 1.217223E-02 1.511320E-02 1.988148E-02
2.345846E-02 2.430472E-02 2.694832E-02 2.807711E-02
3.213318E-02 3.494870E-02 3.922417E-02 4.254488E-02
4.276141E-02 4.492983E-02 4.571812E-02 5.008898E-02
5.128481E-02 5.288845E-02 5.533207E-02 5.620087E-02
5.744540E-02 6.111407E-02 6.190373E-02 6.347611E-02
6.557286E-02 6.602956E-02 6.686918E-02 6.702907E-02
7.120871E-02 7.201351E-02 7.307719E-02 7.396910E-02
1.831542E-01 2.318847E-01 2.614159E-01 2.628761E-01
isppol= 1, k point number 32
-5.747357E-01 -5.529978E-01 -5.529038E-01 -5.529038E-01
-5.386871E-01 -5.386871E-01 -5.350333E-01 -5.350333E-01
-5.309683E-01 -5.268946E-01 -5.268946E-01 -5.261409E-01
-5.233246E-01 -5.184466E-01 -5.184466E-01 -5.069710E-01
-5.030579E-01 -5.027472E-01 -5.027472E-01 -4.950302E-01
-4.950302E-01 -4.902340E-01 -4.902340E-01 -4.886979E-01
-1.284541E-01 -1.284541E-01 -1.272971E-01 -1.169045E-01
-1.169045E-01 -1.148324E-01 -1.072160E-01 -1.072160E-01
-1.018896E-01 -1.018896E-01 -9.944781E-02 -9.563325E-02
-7.394345E-02 -7.394345E-02 -7.069009E-02 -6.620870E-02
-6.620870E-02 -6.448846E-02 -5.568029E-02 -4.823595E-02
-4.714919E-02 -4.714919E-02 -4.212946E-02 -4.031574E-02
-4.031574E-02 -3.627023E-02 -3.627023E-02 -2.806561E-02
-2.220371E-02 -2.220371E-02 -1.481466E-02 -1.448742E-02
-1.314501E-02 -1.314501E-02 -3.419132E-03 1.158746E-03
1.158746E-03 5.888849E-03 6.088952E-03 6.088952E-03
1.799593E-02 1.929443E-02 2.016110E-02 2.016110E-02
2.492996E-02 2.658626E-02 2.658626E-02 3.071164E-02
3.071164E-02 3.542689E-02 3.542689E-02 3.554780E-02
4.019583E-02 4.316064E-02 4.316064E-02 5.008534E-02
5.008534E-02 5.284716E-02 5.356564E-02 5.488713E-02
5.488713E-02 6.029768E-02 6.029768E-02 6.250143E-02
6.498583E-02 6.498583E-02 7.028360E-02 7.184063E-02
7.184063E-02 7.372496E-02 7.372496E-02 7.397535E-02
1.666118E-01 2.568266E-01 2.578979E-01 2.578979E-01
Initialisation of the first-order wave-functions :
ireadwf= 0
forrtl: severe (41): insufficient virtual memory
Image PC Routine Line Source
abinis 08EA1788 Unknown Unknown Unknown
abinis 08EA1280 Unknown Unknown Unknown
abinis 08E6E649 Unknown Unknown Unknown
abinis 08E3A960 Unknown Unknown Unknown
abinis 08E59046 Unknown Unknown Unknown
abinis 08E590AF Unknown Unknown Unknown
abinis 082E6464 Unknown Unknown Unknown
abinis 08267688 Unknown Unknown Unknown
abinis 08063D4C Unknown Unknown Unknown
abinis 0804D667 Unknown Unknown Unknown
abinis 08048268 Unknown Unknown Unknown
abinis 08EA7E8C Unknown Unknown Unknown
abinis 08048121 Unknown Unknown Unknown
Version 4.6.5 of ABINIT
(sequential version, prepared for a P6/Linux computer)
Copyright (C) 1998-2005 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/Infos/copyright 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/Infos/contributors.
Please read ~ABINIT/Infos/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .
Starting date : Thu 5 Jun 2008.
- input file -> trf1_3.in
- output file -> trf1_3.out
- root for input files -> trf1_1i
- root for output files -> trf1_xo
Symmetries : space group Ia -3 (#206); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need of the present run (RF).
intxc = 0 iscf = 5 ixc = 1 lmnmax =
6
lnmax = 6 mband = 100 mffmem = 1 mgfft =
80
P mkmem = 32 mkqmem = 32 mk1mem = 32 mpssoang=
3
mpw = 20537 mqgrid = 1201 natom = 40 nfft =
512000
nkpt = 32 nloalg = 4 nspden = 1 nspinor =
1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat =
2
occopt = 1
================================================================================
P This job should need less than 3190.821 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 1002.785 Mbytes ; DEN or POT disk file : 3.908 Mbytes.
================================================================================
-outvars: echo values of preprocessed input variables --------
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 1.14820000E+02 1.59994000E+01
diemac 9.00000000E+00
ecut 2.50000000E+01 Hartree
irdwfk 1
kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
1.25000000E-01 -1.25000000E-01 1.25000000E-01
3.75000000E-01 -1.25000000E-01 1.25000000E-01
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
3.75000000E-01 1.25000000E-01 3.75000000E-01
-3.75000000E-01 1.25000000E-01 3.75000000E-01
-1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 3.75000000E-01
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
1.25000000E-01 -1.25000000E-01 3.75000000E-01
3.75000000E-01 -1.25000000E-01 3.75000000E-01
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
kptrlen 6.58351923E+01
kptopt 2
kptrlatt 4 0 0 0 4 0 0 0 4
P mkmem 32
P mkqmem 32
P mk1mem 32
natom 40
nband 100
ngfft 80 80 80
nkpt 32
nqpt 1
nstep 20
nsym 24
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 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
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
optdriver 1
rfatpol 1 40
rfdir 1 0 0
rfphon 1
rprim -9.5024915000E+00 9.5024915000E+00 9.5024915000E+00
9.5024915000E+00 -9.5024915000E+00 9.5024915000E+00
9.5024915000E+00 9.5024915000E+00 -9.5024915000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 206
symrel 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0
0 1 0 1 0 0 -1 -1 -1 0 0 1 -1 -1 -1 1 0 0
-1 -1 -1 0 0 1 0 1 0 0 0 1 0 1 0 -1 -1 -1
1 0 0 -1 -1 -1 0 1 0 -1 -1 -1 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 1 0 0 0 0 1 -1 -1 -1
0 1 0 -1 -1 -1 0 0 1 -1 -1 -1 0 1 0 1 0 0
-1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0
0 -1 0 -1 0 0 1 1 1 0 0 -1 1 1 1 -1 0 0
1 1 1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 1 1 1
-1 0 0 1 1 1 0 -1 0 1 1 1 -1 0 0 0 0 -1
0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 1 1 1
0 -1 0 1 1 1 0 0 -1 1 1 1 0 -1 0 -1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.5000000 0.5000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.5000000
0.5000000 0.5000000 0.0000000 0.5000000 0.0000000
0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.5000000 0.5000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.5000000
0.5000000 0.5000000 0.0000000 0.5000000 0.0000000
0.5000000
tolvrs 1.00000000E-06
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2
2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
wtk 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125
xangst 2.5142509738E+00 2.5142509738E+00 2.5142509738E+00
2.5142509738E+00 7.5427529214E+00 7.5427529214E+00
7.5427529214E+00 2.5142509738E+00 7.5427529214E+00
2.5142509738E+00 2.5142509738E+00 7.5427529214E+00
4.6865468188E+00 -4.7000377883E-16 2.5142509738E+00
5.3704570764E+00 4.7000377883E-16 7.5427529214E+00
3.4195512877E-01 4.1125330648E-16 7.5427529214E+00
4.6865468188E+00 5.0285019476E+00 7.5427529214E+00
2.5142509738E+00 4.6865468188E+00 -4.7000377883E-16
7.5427529214E+00 5.3704570764E+00 9.4000755766E-16
2.5142509738E+00 5.3704570764E+00 5.0285019476E+00
7.5427529214E+00 4.6865468188E+00 5.0285019476E+00
-2.3500188941E-16 2.5142509738E+00 4.6865468188E+00
4.7000377883E-16 7.5427529214E+00 5.3704570764E+00
4.7000377883E-16 7.5427529214E+00 3.4195512877E-01
7.0500566824E-16 2.5142509738E+00 9.7150487665E+00
3.9216689303E+00 1.5526787060E+00 3.8430880276E+00
6.1353349649E+00 8.5043251893E+00 6.2139158677E+00
6.1353349649E+00 3.4758232416E+00 3.8430880276E+00
3.9216689303E+00 6.5811806536E+00 6.2139158677E+00
3.9216689303E+00 8.5043251893E+00 1.1854139201E+00
6.1353349649E+00 1.5526787060E+00 8.8715899752E+00
3.8430880276E+00 3.9216689303E+00 1.5526787060E+00
6.2139158677E+00 6.1353349649E+00 8.5043251893E+00
1.1068330173E+00 1.5526787060E+00 6.2139158677E+00
8.9501708780E+00 8.5043251893E+00 3.8430880276E+00
6.2139158677E+00 1.1068330173E+00 1.5526787060E+00
3.8430880276E+00 8.9501708780E+00 8.5043251893E+00
3.8430880276E+00 6.1353349649E+00 3.4758232416E+00
6.2139158677E+00 3.9216689303E+00 6.5811806536E+00
1.1854139201E+00 3.9216689303E+00 8.5043251893E+00
8.8715899752E+00 6.1353349649E+00 1.5526787060E+00
1.5526787060E+00 3.8430880276E+00 3.9216689303E+00
8.5043251893E+00 6.2139158677E+00 6.1353349649E+00
8.5043251893E+00 1.1854139201E+00 3.9216689303E+00
1.5526787060E+00 8.8715899752E+00 6.1353349649E+00
1.5526787060E+00 6.2139158677E+00 1.1068330173E+00
8.5043251893E+00 3.8430880276E+00 8.9501708780E+00
3.4758232416E+00 3.8430880276E+00 6.1353349649E+00
6.5811806536E+00 6.2139158677E+00 3.9216689303E+00
xcart 4.7512457500E+00 4.7512457500E+00 4.7512457500E+00
4.7512457500E+00 1.4253737250E+01 1.4253737250E+01
1.4253737250E+01 4.7512457500E+00 1.4253737250E+01
4.7512457500E+00 4.7512457500E+00 1.4253737250E+01
8.8562899596E+00 -8.8817841970E-16 4.7512457500E+00
1.0148693040E+01 8.8817841970E-16 1.4253737250E+01
6.4620154042E-01 7.7715611724E-16 1.4253737250E+01
8.8562899596E+00 9.5024915000E+00 1.4253737250E+01
4.7512457500E+00 8.8562899596E+00 -8.8817841970E-16
1.4253737250E+01 1.0148693040E+01 1.7763568394E-15
4.7512457500E+00 1.0148693040E+01 9.5024915000E+00
1.4253737250E+01 8.8562899596E+00 9.5024915000E+00
-4.4408920985E-16 4.7512457500E+00 8.8562899596E+00
8.8817841970E-16 1.4253737250E+01 1.0148693040E+01
8.8817841970E-16 1.4253737250E+01 6.4620154042E-01
1.3322676296E-15 4.7512457500E+00 1.8358781460E+01
7.4108802313E+00 2.9341375144E+00 7.2623838463E+00
1.1594102769E+01 1.6070845486E+01 1.1742599154E+01
1.1594102769E+01 6.5683539856E+00 7.2623838463E+00
7.4108802313E+00 1.2436629014E+01 1.1742599154E+01
7.4108802313E+00 1.6070845486E+01 2.2401076537E+00
1.1594102769E+01 2.9341375144E+00 1.6764875346E+01
7.2623838463E+00 7.4108802313E+00 2.9341375144E+00
1.1742599154E+01 1.1594102769E+01 1.6070845486E+01
2.0916112687E+00 2.9341375144E+00 1.1742599154E+01
1.6913371731E+01 1.6070845486E+01 7.2623838463E+00
1.1742599154E+01 2.0916112687E+00 2.9341375144E+00
7.2623838463E+00 1.6913371731E+01 1.6070845486E+01
7.2623838463E+00 1.1594102769E+01 6.5683539856E+00
1.1742599154E+01 7.4108802313E+00 1.2436629014E+01
2.2401076537E+00 7.4108802313E+00 1.6070845486E+01
1.6764875346E+01 1.1594102769E+01 2.9341375144E+00
2.9341375144E+00 7.2623838463E+00 7.4108802313E+00
1.6070845486E+01 1.1742599154E+01 1.1594102769E+01
1.6070845486E+01 2.2401076537E+00 7.4108802313E+00
2.9341375144E+00 1.6764875346E+01 1.1594102769E+01
2.9341375144E+00 1.1742599154E+01 2.0916112687E+00
1.6070845486E+01 7.2623838463E+00 1.6913371731E+01
6.5683539856E+00 7.2623838463E+00 1.1594102769E+01
1.2436629014E+01 1.1742599154E+01 7.4108802313E+00
xred 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
1.5000000000E+00 1.0000000000E+00 1.0000000000E+00
1.0000000000E+00 1.5000000000E+00 1.0000000000E+00
1.0000000000E+00 1.0000000000E+00 5.0000000000E-01
2.5000000000E-01 7.1599831000E-01 4.6599831000E-01
7.5000000000E-01 1.2840016900E+00 5.3400169000E-01
7.5000000000E-01 7.8400169000E-01 3.4001690000E-02
1.2500000000E+00 1.2159983100E+00 9.6599831000E-01
4.6599831000E-01 2.5000000000E-01 7.1599831000E-01
5.3400169000E-01 7.5000000000E-01 1.2840016900E+00
1.0340016900E+00 7.5000000000E-01 7.8400169000E-01
9.6599831000E-01 1.2500000000E+00 1.2159983100E+00
7.1599831000E-01 4.6599831000E-01 2.5000000000E-01
1.2840016900E+00 5.3400169000E-01 7.5000000000E-01
7.8400169000E-01 3.4001690000E-02 7.5000000000E-01
1.2159983100E+00 9.6599831000E-01 2.5000000000E-01
5.3651831000E-01 7.7207457000E-01 5.4433186000E-01
1.4634816900E+00 1.2279254300E+00 1.4556681400E+00
7.2774271000E-01 9.9218645000E-01 9.5566814000E-01
1.2722572900E+00 1.0078135500E+00 1.0443318600E+00
9.6348169000E-01 5.0781355000E-01 1.2355562600E+00
1.0365183100E+00 1.4921864500E+00 7.6444374000E-01
5.4433186000E-01 5.3651831000E-01 7.7207457000E-01
1.4556681400E+00 1.4634816900E+00 1.2279254300E+00
7.7225729000E-01 7.2792543000E-01 2.6444374000E-01
1.2277427100E+00 1.2720745700E+00 1.7355562600E+00
2.6444374000E-01 7.7225729000E-01 7.2792543000E-01
1.7355562600E+00 1.2277427100E+00 1.2720745700E+00
9.5566814000E-01 7.2774271000E-01 9.9218645000E-01
1.0443318600E+00 1.2722572900E+00 1.0078135500E+00
1.2355562600E+00 9.6348169000E-01 5.0781355000E-01
7.6444374000E-01 1.0365183100E+00 1.4921864500E+00
7.7207457000E-01 5.4433186000E-01 5.3651831000E-01
1.2279254300E+00 1.4556681400E+00 1.4634816900E+00
5.0781355000E-01 1.2355562600E+00 9.6348169000E-01
1.4921864500E+00 7.6444374000E-01 1.0365183100E+00
7.2792543000E-01 2.6444374000E-01 7.7225729000E-01
1.2720745700E+00 1.7355562600E+00 1.2277427100E+00
9.9218645000E-01 9.5566814000E-01 7.2774271000E-01
1.0078135500E+00 1.0443318600E+00 1.2722572900E+00
znucl 49.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1
==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= -9.5024915 9.5024915 9.5024915 G(1)= 0.0000000 0.0526178
0.0526178
R(2)= 9.5024915 -9.5024915 9.5024915 G(2)= 0.0526178 0.0000000
0.0526178
R(3)= 9.5024915 9.5024915 -9.5024915 G(3)= 0.0526178 0.0526178
0.0000000
Unit cell volume ucvol= 3.4321990E+03 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 25.000 => boxcut(ratio)= 2.15985
--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is ../../Psps_for_tests/49in_3_hgh
- pspatm: opening atomic psp file ../../Psps_for_tests/49in_3_hgh
Hartwigsen-Goedecker-Hutter psp for In, from PRB58, 3641 (1998)
49.00000 3.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.6100000
cc1 = 2.8657770; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.7706020; h11s= 1.2561940; h22s= -0.3972550; h33s= -0.2783290
rrp = 0.8581320; h11p= 0.4944590; h22p= -0.3807890; h33p= 0.0000000
k11p= 0.0663670; k22p= -0.0055630; k33p= 0.0000000
rrd = 1.0886910; h11d= 0.1292080; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0044480; k22d= 0.0000000; k33d= 0.0000000
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm: epsatm= 17.25867767
--- l ekb(1:nproj) -->
0 -0.872822 -0.248925 2.063593
1 -1.350798 1.725815
2 3.321137
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is ../../Psps_for_tests/8o_6_hgh
- pspatm: opening atomic psp file ../../Psps_for_tests/8o_6_hgh
Hartwigsen-Goedecker-Hutter psp for O, from PRB58, 3641 (1998)
8.00000 6.00000 10605 znucl, zion, pspdat
3 1 1 0 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.2476210
cc1 = -16.5803180; cc2 = 2.3957010; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.2217860; h11s= 18.2669170; h22s= 0.0000000; h33s= 0.0000000
rrp = 0.2568290; h11p= 0.0000000; h22p= 0.0000000; h33p= 0.0000000
k11p= 0.0044760; k22p= 0.0000000; k33p= 0.0000000
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm: epsatm= 0.06537478
--- l ekb(1:nproj) -->
0 0.706436
pspatm: atomic psp has been read and splines computed
5.33199048E+04 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file trf1_1i_WFK
- newkpt: read input wf with ikpt,npw= 1 20521, make ikpt,npw= 1 20521
- newkpt: read input wf with ikpt,npw= 2 20470, make ikpt,npw= 2 20470
- newkpt: read input wf with ikpt,npw= 3 20521, make ikpt,npw= 3 20521
- newkpt: read input wf with ikpt,npw= 4 20537, make ikpt,npw= 4 20537
- newkpt: read input wf with ikpt,npw= 5 20470, make ikpt,npw= 5 20470
- newkpt: read input wf with ikpt,npw= 6 20470, make ikpt,npw= 6 20470
- newkpt: read input wf with ikpt,npw= 7 20489, make ikpt,npw= 7 20489
- newkpt: read input wf with ikpt,npw= 8 20489, make ikpt,npw= 8 20489
- newkpt: read input wf with ikpt,npw= 9 20521, make ikpt,npw= 9 20521
- newkpt: read input wf with ikpt,npw= 10 20489, make ikpt,npw= 10 20489
- newkpt: read input wf with ikpt,npw= 11 20466, make ikpt,npw= 11 20466
- newkpt: read input wf with ikpt,npw= 12 20489, make ikpt,npw= 12 20489
- newkpt: read input wf with ikpt,npw= 13 20537, make ikpt,npw= 13 20537
- newkpt: read input wf with ikpt,npw= 14 20489, make ikpt,npw= 14 20489
- newkpt: read input wf with ikpt,npw= 15 20489, make ikpt,npw= 15 20489
- newkpt: read input wf with ikpt,npw= 16 20537, make ikpt,npw= 16 20537
- newkpt: read input wf with ikpt,npw= 17 20470, make ikpt,npw= 17 20470
- newkpt: read input wf with ikpt,npw= 18 20470, make ikpt,npw= 18 20470
- newkpt: read input wf with ikpt,npw= 19 20489, make ikpt,npw= 19 20489
- newkpt: read input wf with ikpt,npw= 20 20489, make ikpt,npw= 20 20489
- newkpt: read input wf with ikpt,npw= 21 20470, make ikpt,npw= 21 20470
- newkpt: read input wf with ikpt,npw= 22 20466, make ikpt,npw= 22 20466
- newkpt: read input wf with ikpt,npw= 23 20446, make ikpt,npw= 23 20446
- newkpt: read input wf with ikpt,npw= 24 20466, make ikpt,npw= 24 20466
- newkpt: read input wf with ikpt,npw= 25 20489, make ikpt,npw= 25 20489
- newkpt: read input wf with ikpt,npw= 26 20446, make ikpt,npw= 26 20446
- newkpt: read input wf with ikpt,npw= 27 20446, make ikpt,npw= 27 20446
- newkpt: read input wf with ikpt,npw= 28 20489, make ikpt,npw= 28 20489
- newkpt: read input wf with ikpt,npw= 29 20489, make ikpt,npw= 29 20489
- newkpt: read input wf with ikpt,npw= 30 20466, make ikpt,npw= 30 20466
- newkpt: read input wf with ikpt,npw= 31 20489, make ikpt,npw= 31 20489
- newkpt: read input wf with ikpt,npw= 32 20521, make ikpt,npw= 32 20521
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 1 ipert= 3
3) idir= 1 ipert= 5
4) idir= 1 ipert= 7
5) idir= 1 ipert= 17
6) idir= 1 ipert= 19
7) idir= 1 ipert= 21
8) idir= 1 ipert= 23
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file trf1_1i_WFK
- newkpt: read input wf with ikpt,npw= 1 20521, make ikpt,npw= 1 20521
- newkpt: read input wf with ikpt,npw= 2 20470, make ikpt,npw= 2 20470
- newkpt: read input wf with ikpt,npw= 3 20521, make ikpt,npw= 3 20521
- newkpt: read input wf with ikpt,npw= 4 20537, make ikpt,npw= 4 20537
- newkpt: read input wf with ikpt,npw= 5 20470, make ikpt,npw= 5 20470
- newkpt: read input wf with ikpt,npw= 6 20470, make ikpt,npw= 6 20470
- newkpt: read input wf with ikpt,npw= 7 20489, make ikpt,npw= 7 20489
- newkpt: read input wf with ikpt,npw= 8 20489, make ikpt,npw= 8 20489
- newkpt: read input wf with ikpt,npw= 9 20521, make ikpt,npw= 9 20521
- newkpt: read input wf with ikpt,npw= 10 20489, make ikpt,npw= 10 20489
- newkpt: read input wf with ikpt,npw= 11 20466, make ikpt,npw= 11 20466
- newkpt: read input wf with ikpt,npw= 12 20489, make ikpt,npw= 12 20489
- newkpt: read input wf with ikpt,npw= 13 20537, make ikpt,npw= 13 20537
- newkpt: read input wf with ikpt,npw= 14 20489, make ikpt,npw= 14 20489
- newkpt: read input wf with ikpt,npw= 15 20489, make ikpt,npw= 15 20489
- newkpt: read input wf with ikpt,npw= 16 20537, make ikpt,npw= 16 20537
- newkpt: read input wf with ikpt,npw= 17 20470, make ikpt,npw= 17 20470
- newkpt: read input wf with ikpt,npw= 18 20470, make ikpt,npw= 18 20470
- newkpt: read input wf with ikpt,npw= 19 20489, make ikpt,npw= 19 20489
- newkpt: read input wf with ikpt,npw= 20 20489, make ikpt,npw= 20 20489
- newkpt: read input wf with ikpt,npw= 21 20470, make ikpt,npw= 21 20470
- newkpt: read input wf with ikpt,npw= 22 20466, make ikpt,npw= 22 20466
- newkpt: read input wf with ikpt,npw= 23 20446, make ikpt,npw= 23 20446
- newkpt: read input wf with ikpt,npw= 24 20466, make ikpt,npw= 24 20466
- newkpt: read input wf with ikpt,npw= 25 20489, make ikpt,npw= 25 20489
- newkpt: read input wf with ikpt,npw= 26 20446, make ikpt,npw= 26 20446
- newkpt: read input wf with ikpt,npw= 27 20446, make ikpt,npw= 27 20446
- newkpt: read input wf with ikpt,npw= 28 20489, make ikpt,npw= 28 20489
- newkpt: read input wf with ikpt,npw= 29 20489, make ikpt,npw= 29 20489
- newkpt: read input wf with ikpt,npw= 30 20466, make ikpt,npw= 30 20466
- newkpt: read input wf with ikpt,npw= 31 20489, make ikpt,npw= 31 20489
- newkpt: read input wf with ikpt,npw= 32 20521, make ikpt,npw= 32 20521
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file trf1_1i_WFK
- newkpt: read input wf with ikpt,npw= 1 20521, make ikpt,npw= 1 20521
- newkpt: read input wf with ikpt,npw= 2 20470, make ikpt,npw= 2 20470
- newkpt: read input wf with ikpt,npw= 3 20521, make ikpt,npw= 3 20521
- newkpt: read input wf with ikpt,npw= 4 20537, make ikpt,npw= 4 20537
- newkpt: read input wf with ikpt,npw= 5 20470, make ikpt,npw= 5 20470
- newkpt: read input wf with ikpt,npw= 6 20470, make ikpt,npw= 6 20470
- newkpt: read input wf with ikpt,npw= 7 20489, make ikpt,npw= 7 20489
- newkpt: read input wf with ikpt,npw= 8 20489, make ikpt,npw= 8 20489
- newkpt: read input wf with ikpt,npw= 9 20521, make ikpt,npw= 9 20521
- newkpt: read input wf with ikpt,npw= 10 20489, make ikpt,npw= 10 20489
- newkpt: read input wf with ikpt,npw= 11 20466, make ikpt,npw= 11 20466
- newkpt: read input wf with ikpt,npw= 12 20489, make ikpt,npw= 12 20489
- newkpt: read input wf with ikpt,npw= 13 20537, make ikpt,npw= 13 20537
- newkpt: read input wf with ikpt,npw= 14 20489, make ikpt,npw= 14 20489
- newkpt: read input wf with ikpt,npw= 15 20489, make ikpt,npw= 15 20489
- newkpt: read input wf with ikpt,npw= 16 20537, make ikpt,npw= 16 20537
- newkpt: read input wf with ikpt,npw= 17 20470, make ikpt,npw= 17 20470
- newkpt: read input wf with ikpt,npw= 18 20470, make ikpt,npw= 18 20470
- newkpt: read input wf with ikpt,npw= 19 20489, make ikpt,npw= 19 20489
- newkpt: read input wf with ikpt,npw= 20 20489, make ikpt,npw= 20 20489
- newkpt: read input wf with ikpt,npw= 21 20470, make ikpt,npw= 21 20470
- newkpt: read input wf with ikpt,npw= 22 20466, make ikpt,npw= 22 20466
- newkpt: read input wf with ikpt,npw= 23 20446, make ikpt,npw= 23 20446
- newkpt: read input wf with ikpt,npw= 24 20466, make ikpt,npw= 24 20466
- newkpt: read input wf with ikpt,npw= 25 20489, make ikpt,npw= 25 20489
- newkpt: read input wf with ikpt,npw= 26 20446, make ikpt,npw= 26 20446
- newkpt: read input wf with ikpt,npw= 27 20446, make ikpt,npw= 27 20446
- newkpt: read input wf with ikpt,npw= 28 20489, make ikpt,npw= 28 20489
- newkpt: read input wf with ikpt,npw= 29 20489, make ikpt,npw= 29 20489
- newkpt: read input wf with ikpt,npw= 30 20466, make ikpt,npw= 30 20466
- newkpt: read input wf with ikpt,npw= 31 20489, make ikpt,npw= 31 20489
- newkpt: read input wf with ikpt,npw= 32 20521, make ikpt,npw= 32 20521
Initialisation of the first-order wave-functions :
ireadwf= 0
#Response-function calculation, with q=0
rfphon 1 # Will consider phonon-type perturbation
rfatpol 1 40
rfdir 1 0 0 # Along the first reduced coordinate axis
nqpt 1 # One wavevector is to be considered
qpt 0 0 0 # This wavevector is q=0 (Gamma)
kptopt 2 # Automatic generation of k points, taking
# into account the time-reversal symmetry only
tolvrs 1.0d-6 # SCF stopping criterion
iscf 5 # Self-consistent calculation, using algorithm 5
irdwfk 1 # Read the ground-state wavefunctions
#######################################################################
acell 3*19.004983
ntypat 2
znucl 49 8
natom 40
natrd 40
spgroup 206
brvltt -1
typat 16*1 24*2
xred
0.25000000 0.25000000 0.25000000
0.25000000 0.75000000 0.75000000
0.75000000 0.25000000 0.75000000
0.25000000 0.25000000 0.75000000
0.46599831 0.00000000 0.25000000
0.53400169 0.00000000 0.75000000
0.03400169 0.00000000 0.75000000
0.46599831 0.50000000 0.75000000
0.25000000 0.46599831 0.00000000
0.75000000 0.53400169 0.00000000
0.25000000 0.53400169 0.50000000
0.75000000 0.46599831 0.50000000
0.00000000 0.25000000 0.46599831
0.00000000 0.75000000 0.53400169
0.00000000 0.75000000 0.03400169
0.00000000 0.25000000 0.96599831
0.38994406 0.15438780 0.38213051
0.61005594 0.84561220 0.61786949
0.61005594 0.34561220 0.38213051
0.38994406 0.65438780 0.61786949
0.38994406 0.84561220 0.11786949
0.61005594 0.15438780 0.88213051
0.38213051 0.38994406 0.15438780
0.61786949 0.61005594 0.84561220
0.11005594 0.15438780 0.61786949
0.88994406 0.84561220 0.38213051
0.61786949 0.11005594 0.15438780
0.38213051 0.88994406 0.84561220
0.38213051 0.61005594 0.34561220
0.61786949 0.38994406 0.65438780
0.11786949 0.38994406 0.84561220
0.88213051 0.61005594 0.15438780
0.15438780 0.38213051 0.38994406
0.84561220 0.61786949 0.61005594
0.84561220 0.11786949 0.38994406
0.15438780 0.88213051 0.61005594
0.15438780 0.61786949 0.11005594
0.84561220 0.38213051 0.88994406
0.34561220 0.38213051 0.61005594
0.65438780 0.61786949 0.38994406
nband 100
ixc 1
ecut 25.0
kptrlatt 4 0 0
0 4 0
0 0 4
nstep 20
diemac 9.0
- [abinit-forum] insufficient virtual memory, Hossein Rahnama, 06/06/2008
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