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- From: "lvying" <lvying@ctb.pku.edu.cn>
- To: <forum@abinit.org>
- Subject: Re: [abinit-forum] GW calculation
- Date: Wed, 9 Jul 2003 16:29:11 +0800
Hi:
My ABINIT is 4.1.2
Thank you very much!
----- Original Message -----
From: "Valerio Olevano" <valerio.olevano@polytechnique.fr>
To: <forum@abinit.org>
Sent: Wednesday, July 09, 2003 4:07 PM
Subject: Re: [abinit-forum] GW calculation
> which abinit version are you using?
> please, send me directly the out and log file of your calculation
> and I'll tell you if it makes sens.
ABINIT
Give name for formatted input file:
ZnO_gw.in
Give name for formatted output file:
ZnO_gw.out
Give root name for generic input files:
ZnOi
Give root name for generic output files:
ZnOo
Give root name for generic temporary files:
ZnOx
isfile : WARNING -
Finds that output file ZnO_gw.out
already exists.
new name assigned:ZnO_gw.outA
Version 4.1.2 of ABINIT
(sequential version, prepared for a P6/Linux computer)
Copyright (C) 1998-2003 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.htm for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .
Starting date : Tue 8 Jul 2003.
- input file -> ZnO_gw.in
- output file -> ZnO_gw.outA
- root for input files -> ZnOi
- root for output files -> ZnOo
instrng : 115 lines of input have been read
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is ../../../psps/30zn.pspnc
read the values zionpsp= 12.0 , pspcod= 1 , lmax= 2
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 2 , psp file is ../../../psps/08o.pspnc
read the values zionpsp= 6.0 , pspcod= 1 , lmax= 1
iofn2 : deduce mpsang = 3, n1xccc =2501.
invars1m : enter jdtset= 1
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symplanes : the symmetry operation no. 2 is a tertiary c plane
symaxes : the symmetry operation no. 3 is a 6_3-axis
symplanes : the symmetry operation no. 4 is a secondary m plane
symaxes : the symmetry operation no. 5 is a 3-axis
symplanes : the symmetry operation no. 6 is a tertiary c plane
symaxes : the symmetry operation no. 7 is a 2_1-axis
symplanes : the symmetry operation no. 8 is a secondary m plane
symaxes : the symmetry operation no. 9 is a 3-axis
symplanes : the symmetry operation no. 10 is a tertiary c plane
symaxes : the symmetry operation no. 11 is a 6_3-axis
symplanes : the symmetry operation no. 12 is a secondary m plane
symspgr : spgroup= 186 P6_3 m c (=C6v^4)
getkgrid : length of smallest supercell vector (bohr)= 2.427855E+01
Simple Lattice Grid
symkpt : found identity, with number 1
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 12 and mkmem = 12, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 12 and mkqmem = 12, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 12 and mk1mem = 12, ground state wf handled in
core.
invars1m : enter jdtset= 2
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symplanes : the symmetry operation no. 2 is a tertiary c plane
symaxes : the symmetry operation no. 3 is a 6_3-axis
symplanes : the symmetry operation no. 4 is a secondary m plane
symaxes : the symmetry operation no. 5 is a 3-axis
symplanes : the symmetry operation no. 6 is a tertiary c plane
symaxes : the symmetry operation no. 7 is a 2_1-axis
symplanes : the symmetry operation no. 8 is a secondary m plane
symaxes : the symmetry operation no. 9 is a 3-axis
symplanes : the symmetry operation no. 10 is a tertiary c plane
symaxes : the symmetry operation no. 11 is a 6_3-axis
symplanes : the symmetry operation no. 12 is a secondary m plane
symspgr : spgroup= 186 P6_3 m c (=C6v^4)
inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 19 and mkmem = 19, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 19 and mkqmem = 19, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 19 and mk1mem = 19, ground state wf handled in
core.
invars1m : enter jdtset= 3
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symplanes : the symmetry operation no. 2 is a tertiary c plane
symaxes : the symmetry operation no. 3 is a 6_3-axis
symplanes : the symmetry operation no. 4 is a secondary m plane
symaxes : the symmetry operation no. 5 is a 3-axis
symplanes : the symmetry operation no. 6 is a tertiary c plane
symaxes : the symmetry operation no. 7 is a 2_1-axis
symplanes : the symmetry operation no. 8 is a secondary m plane
symaxes : the symmetry operation no. 9 is a 3-axis
symplanes : the symmetry operation no. 10 is a tertiary c plane
symaxes : the symmetry operation no. 11 is a 6_3-axis
symplanes : the symmetry operation no. 12 is a secondary m plane
symspgr : spgroup= 186 P6_3 m c (=C6v^4)
inkpts: Sum of 1 k point weights is 1.000000
inkpts : istwfk preprocessed, gives following first values (max. 6): 2
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 1 and mkmem = 1, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 1 and mkqmem = 1, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 1 and mk1mem = 1, ground state wf handled in
core.
invars1m : enter jdtset= 4
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symplanes : the symmetry operation no. 2 is a tertiary c plane
symaxes : the symmetry operation no. 3 is a 6_3-axis
symplanes : the symmetry operation no. 4 is a secondary m plane
symaxes : the symmetry operation no. 5 is a 3-axis
symplanes : the symmetry operation no. 6 is a tertiary c plane
symaxes : the symmetry operation no. 7 is a 2_1-axis
symplanes : the symmetry operation no. 8 is a secondary m plane
symaxes : the symmetry operation no. 9 is a 3-axis
symplanes : the symmetry operation no. 10 is a tertiary c plane
symaxes : the symmetry operation no. 11 is a 6_3-axis
symplanes : the symmetry operation no. 12 is a secondary m plane
symspgr : spgroup= 186 P6_3 m c (=C6v^4)
inkpts: Sum of 1 k point weights is 1.000000
inkpts : istwfk preprocessed, gives following first values (max. 6): 2
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 1 and mkmem = 1, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 1 and mkqmem = 1, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 1 and mk1mem = 1, ground state wf handled in
core.
DATASET 1 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
invars2: take the default value of fband= 1.25000000E-01
getkgrid : length of smallest supercell vector (bohr)= 2.427855E+01
Simple Lattice Grid
symkpt : found identity, with number 1
inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 0.00
For input ecut= 3.000000E+01 best grid ngfft= 30 30 48
max ecut= 3.004863E+01
getng: value of mgfft= 48 and nfft= 43200
getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 48
getmpw: optimal value of mpw= 2453
iofn2 : deduce lmnmax = 8, lnmax = 2,
lmnmaxso= 8, lnmaxso= 2.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 5 ixc =
1
lmnmax = 2 lnmax = 2 mband = 19 mffmem =
1
P mgfft = 48 mkmem = 12 mpssoang= 3 mpw =
2453
mqgrid = 1201 natom = 4 nfft = 43200 nkpt =
12
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 12 n1xccc = 2501 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 19.368 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 8.536 Mbytes ; DEN or POT disk file : 0.332 Mbytes.
================================================================================
Biggest array : cg(disk), with 8.5360 MBytes.
memana : allocated an array of 8.536 Mbytes, for testing purposes.
memana : allocated 19.368 Mbytes, for testing purposes.
The job will continue.
DATASET 2 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
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 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00
For input ecut= 3.000000E+01 best grid ngfft= 30 30 48
max ecut= 3.004863E+01
getng: value of mgfft= 48 and nfft= 43200
getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 48
getmpw: optimal value of mpw= 2443
iofn2 : deduce lmnmax = 8, lnmax = 2,
lmnmaxso= 8, lnmaxso= 2.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 ixc =
1
lmnmax = 2 lnmax = 2 mband = 150 mffmem =
1
P mgfft = 48 mkmem = 19 mpssoang= 3 mpw =
2443
mqgrid = 1201 natom = 4 nfft = 43200 nkpt =
19
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 12 n1xccc = 2501 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 115.193 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 106.242 Mbytes ; DEN or POT disk file : 0.332 Mbytes.
================================================================================
Biggest array : cg(disk), with 106.2421 MBytes.
memana : allocated an array of 106.242 Mbytes, for testing purposes.
memana : allocated 115.193 Mbytes, for testing purposes.
The job will continue.
DATASET 3 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
inkpts: Sum of 1 k point weights is 1.000000
inkpts : istwfk preprocessed, gives following first values (max. 6): 2
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 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00
For input ecut= 3.000000E+01 best grid ngfft= 30 30 48
max ecut= 3.004863E+01
getng: value of mgfft= 48 and nfft= 43200
getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 48
getmpw: optimal value of mpw= 1215
iofn2 : deduce lmnmax = 8, lnmax = 2,
lmnmaxso= 8, lnmaxso= 2.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 5 ixc =
1
lmnmax = 2 lnmax = 2 mband = 150 mffmem =
1
P mgfft = 48 mkmem = 1 mpssoang= 3 mpw =
1215
mqgrid = 1201 natom = 4 nfft = 43200 nkpt =
1
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 12 n1xccc = 2501 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 13.560 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 2.783 Mbytes ; DEN or POT disk file : 0.332 Mbytes.
================================================================================
Biggest array : f_fftgr(disk), with 3.2979 MBytes.
memana : allocated an array of 3.298 Mbytes, for testing purposes.
memana : allocated 13.560 Mbytes, for testing purposes.
The job will continue.
DATASET 4 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
inkpts: Sum of 1 k point weights is 1.000000
inkpts : istwfk preprocessed, gives following first values (max. 6): 2
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 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00
For input ecut= 3.000000E+01 best grid ngfft= 30 30 48
max ecut= 3.004863E+01
getng: value of mgfft= 48 and nfft= 43200
getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 48
getmpw: optimal value of mpw= 1215
iofn2 : deduce lmnmax = 8, lnmax = 2,
lmnmaxso= 8, lnmaxso= 2.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 5 ixc =
1
lmnmax = 2 lnmax = 2 mband = 150 mffmem =
1
P mgfft = 48 mkmem = 1 mpssoang= 3 mpw =
1215
mqgrid = 1201 natom = 4 nfft = 43200 nkpt =
1
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 12 n1xccc = 2501 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 13.560 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 2.783 Mbytes ; DEN or POT disk file : 0.332 Mbytes.
================================================================================
Biggest array : f_fftgr(disk), with 3.2979 MBytes.
memana : allocated an array of 3.298 Mbytes, for testing purposes.
memana : allocated 13.560 Mbytes, for testing purposes.
The job will continue.
-outvars: echo values of preprocessed input variables --------
acell 6.0696383055E+00 6.0696383055E+00 6.0696383055E+00 Bohr
amu 6.53900000E+01 1.59994000E+01
bdgw4 18 19
diemac 9.00000000E+00
ecut 3.00000000E+01 Hartree
getden1 0
getden2 -1
getden3 0
getden4 0
geteps1 0
geteps2 0
geteps3 0
geteps4 -1
getkss1 0
getkss2 0
getkss3 -1
getkss4 -2
iscf1 5
iscf2 -2
iscf3 5
iscf4 5
istwfk2 0 0 0 0 0 0 0 0 0 0
0 1 0 0 0 0 0 0 1
istwfk3 2
istwfk4 2
jdtset 1 2 3 4
kpt1 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
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-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
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
kpt2 -3.75000000E-01 1.25000000E-01 -2.50000000E-01
-5.00000000E-01 1.25000000E-01 -3.75000000E-01
-1.25000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 -1.25000000E-01
-1.25000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 1.25000000E-01 -1.25000000E-01
-1.25000000E-01 2.50000000E-01 -1.25000000E-01
-3.75000000E-01 2.50000000E-01 -1.25000000E-01
-3.75000000E-01 2.50000000E-01 -3.75000000E-01
-1.25000000E-01 0.00000000E+00 -1.25000000E-01
-3.75000000E-01 0.00000000E+00 -3.75000000E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 -2.50000000E-01
-5.00000000E-01 0.00000000E+00 -5.00000000E-01
0.00000000E+00 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
-5.00000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 0.00000000E+00
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptgw4 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlen1 2.42785532E+01
kptrlen2 2.00000000E+01
kptrlen3 2.00000000E+01
kptrlen4 2.00000000E+01
kptopt1 1
kptopt2 0
kptopt3 0
kptopt4 0
kptrlatt 4 0 0 0 4 0 0 0 4
P mkmem1 12
P mkmem2 19
P mkmem3 1
P mkmem4 1
natom 4
nband1 19
nband2 150
nband3 150
nband4 150
nbdbuf1 0
nbdbuf2 2
nbdbuf3 0
nbdbuf4 0
ndtset 4
ngfft 30 30 48
ngwpt1 0
ngwpt2 0
ngwpt3 0
ngwpt4 1
nkpt1 12
nkpt2 19
nkpt3 1
nkpt4 1
npweps1 0
npweps2 0
npweps3 300
npweps4 0
npwmat1 0
npwmat2 0
npwmat3 0
npwmat4 300
npwwfn1 0
npwwfn2 0
npwwfn3 300
npwwfn4 300
nstep 30
nsym 12
ntypat 2
occ1 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
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 0
optdriver3 3
optdriver4 4
plasfrq1 0.00000000E+00
plasfrq2 0.00000000E+00
plasfrq3 6.13713745E-01
plasfrq4 0.00000000E+00
prtden1 1
prtden2 0
prtden3 0
prtden4 0
rprim 8.6602540380E-01 -5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.6024000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 186
symrel 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
1 1 0 -1 0 0 0 0 1 -1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 1 0 0 -1 -1 0 0 0 1
0 -1 0 1 1 0 0 0 1 1 1 0 0 -1 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000
toldfe1 1.00000000E-06 Hartree
toldfe2 0.00000000E+00 Hartree
toldfe3 0.00000000E+00 Hartree
toldfe4 0.00000000E+00 Hartree
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-01
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
typat 1 1 2 2
wtk1 0.06250 0.12500 0.12500 0.06250 0.06250 0.06250
0.06250 0.12500 0.12500 0.06250 0.06250 0.06250
wtk2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000
wtk3 1.00000
wtk4 1.00000
xangst 9.2719977947E-01 1.6059571271E+00 0.0000000000E+00
1.8543995592E+00 -1.6059572595E-10 2.5733857002E+00
9.2719977947E-01 1.6059571271E+00 1.9691547378E+00
1.8543995592E+00 -1.6059572595E-10 4.5425404380E+00
xcart 1.7521536546E+00 3.0348191531E+00 0.0000000000E+00
3.5043073098E+00 -3.0348194032E-10 4.8629942104E+00
1.7521536546E+00 3.0348191531E+00 3.7211631698E+00
3.5043073098E+00 -3.0348194032E-10 8.5841573801E+00
xred 3.3333333330E-01 6.6666666670E-01 0.0000000000E+00
6.6666666670E-01 3.3333333330E-01 5.0000000000E-01
3.3333333330E-01 6.6666666670E-01 3.8260000000E-01
6.6666666670E-01 3.3333333330E-01 8.8260000000E-01
zcut1 0.00000000E+00
zcut2 0.00000000E+00
zcut3 0.00000000E+00
zcut4 3.67493260E-03
znucl 30.00000 8.00000
================================================================================
chkinp: machine precision is 2.2204460492503131E-16
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
================================================================================
== DATASET 1
==================================================================
iofn2 : deduce lmnmax = 8, lnmax = 2,
lmnmaxso= 8, lnmaxso= 2.
Unit cell volume ucvol= 3.1030588E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 48
ecut(hartree)= 30.000 => boxcut(ratio)= 2.00162
- pspatm: opening atomic psp file ../../../psps/30zn.pspnc
Troullier-Martins psp for element Zn Thu Oct 27 17:36:24 EDT 1994
30.00000 12.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.087 10.030 0 2.5825328 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 1.531 5.098 1 2.5825328 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
2 19.676 25.084 1 2.3959220 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1.15218502894270 6.10618224848563 8.15048456897772
rchrg,fchrg,qchrg
pspatm: epsatm= 56.32828464
--- l ekb(1:nproj) -->
1 1.020535
2 -8.028871
pspatm: atomic psp has been read and splines computed
- pspatm: opening atomic psp file ../../../psps/08o.pspnc
Troullier-Martins psp for element O Thu Oct 27 17:29:57 EDT 1994
8.00000 6.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.480 16.893 1 1.4482335 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 20.911 28.075 0 1.4482335 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
0.56990156784787 3.95561236318184 0.63894027514378
rchrg,fchrg,qchrg
pspatm: epsatm= 1.57752239
--- l ekb(1:nproj) -->
0 5.670783
pspatm: atomic psp has been read and splines computed
4.16921811E+03 ecore*ucvol(ha*bohr**3)
wfconv: 19 bands initialized randomly with npw= 2442, for ikpt= 1
wfconv: 19 bands initialized randomly with npw= 2425, for ikpt= 2
wfconv: 19 bands initialized randomly with npw= 2438, for ikpt= 3
wfconv: 19 bands initialized randomly with npw= 2440, for ikpt= 4
wfconv: 19 bands initialized randomly with npw= 2428, for ikpt= 5
wfconv: 19 bands initialized randomly with npw= 2440, for ikpt= 6
wfconv: 19 bands initialized randomly with npw= 2453, for ikpt= 7
wfconv: 19 bands initialized randomly with npw= 2425, for ikpt= 8
wfconv: 19 bands initialized randomly with npw= 2443, for ikpt= 9
wfconv: 19 bands initialized randomly with npw= 2447, for ikpt= 10
wfconv: 19 bands initialized randomly with npw= 2411, for ikpt= 11
wfconv: 19 bands initialized randomly with npw= 2442, for ikpt= 12
setup2: Arith. and geom. avg. npw (full set) are 2435.313 2435.290
symatm: atom number 1 is reached starting at atom
1 2 2 1 1 2 2 1 1 2 2 1
symatm: atom number 2 is reached starting at atom
2 1 1 2 2 1 1 2 2 1 1 2
symatm: atom number 3 is reached starting at atom
3 4 4 3 3 4 4 3 3 4 4 3
symatm: atom number 4 is reached starting at atom
4 3 3 4 4 3 3 4 4 3 3 4
initro : for itypat= 1, take decay length= 0.6500,
initro : indeed, coreel= 18.0000, nval= 12 and densty= 0.0000E+00.
initro : for itypat= 2, take decay length= 0.5000,
initro : indeed, coreel= 2.0000, nval= 6 and densty= 0.0000E+00.
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ewald : nr and ng are 2 and 24
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 48
ecut(hartree)= 30.000 => boxcut(ratio)= 2.00162
ITER STEP NUMBER 1
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1
Non-SCF iterations; k pt # 1 k= 0.12500 0.12500 0.12500 band
residuals:
res: 5.38E-01 7.38E-01 8.51E-01 7.49E-01 7.48E-01 5.56E-01 5.42E-01
5.03E-01
res: 6.12E-01 5.35E-01 6.55E-01 5.27E-01 4.26E-01 5.63E-01 3.61E-01
4.00E-01
res: 3.97E-01 7.06E-01 5.29E-01
ene: -9.01E-01 -8.73E-01 -8.29E-01 -7.77E-01 -7.35E-01 -6.63E-01 -5.42E-01
-4.73E-01
ene: -3.88E-01 -1.92E-01 -1.36E-01 -6.44E-02 -3.04E-02 4.86E-02 1.30E-01
2.28E-01
ene: 2.78E-01 4.18E-01 5.00E-01
res: 2.03E-03 3.93E-03 7.72E-03 1.29E-02 1.17E-02 2.30E-02 6.56E-02
4.77E-02
res: 5.94E-02 3.11E-01 5.64E-01 4.74E-01 2.98E-01 5.93E-02 6.69E-02
9.76E-02
res: 9.80E-02 1.26E-01 2.27E-01
ene: -9.78E-01 -9.77E-01 -9.75E-01 -9.75E-01 -9.74E-01 -9.69E-01 -9.58E-01
-9.28E-01
ene: -9.15E-01 -8.64E-01 -6.70E-01 -6.02E-01 -2.46E-01 -1.50E-01 -1.19E-01
-7.19E-02
ene: -4.16E-02 5.27E-02 1.39E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1
eigenvalues (hartree) for 19 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.7793E-01 -9.7680E-01 -9.7535E-01 -9.7470E-01 -9.7366E-01 -9.6916E-01
-9.5849E-01 -9.2830E-01 -9.1534E-01 -8.6408E-01 -6.7023E-01 -6.0161E-01
-2.4596E-01 -1.5013E-01 -1.1922E-01 -7.1854E-02 -4.1572E-02 5.2744E-02
1.3894E-01
Non-SCF iterations; k pt # 2 k= 0.37500 0.12500 0.12500 band
residuals:
res: 6.19E-01 7.10E-01 5.22E-01 8.07E-01 7.16E-01 5.15E-01 6.93E-01
5.29E-01
res: 6.10E-01 4.44E-01 5.42E-01 5.32E-01 5.60E-01 5.00E-01 7.35E-01
6.00E-01
res: 3.90E-01 4.30E-01 6.48E-01
ene: -8.87E-01 -8.70E-01 -8.63E-01 -8.34E-01 -7.88E-01 -7.36E-01 -6.02E-01
-5.29E-01
ene: -3.98E-01 -3.25E-01 -1.74E-01 -1.29E-01 -7.97E-02 -4.11E-02 7.75E-02
1.54E-01
ene: 2.20E-01 2.71E-01 4.12E-01
res: 4.40E-03 2.88E-03 5.36E-03 7.89E-03 1.07E-02 1.94E-02 3.74E-02
5.06E-02
res: 5.28E-02 7.74E-02 3.66E-01 1.42E-01 2.67E-02 5.72E-01 2.26E-02
9.34E-02
res: 1.46E-01 8.57E-02 8.50E-02
ene: -9.78E-01 -9.77E-01 -9.75E-01 -9.75E-01 -9.74E-01 -9.73E-01 -9.68E-01
-9.49E-01
ene: -8.90E-01 -8.47E-01 -6.20E-01 -6.03E-01 -2.76E-01 -2.38E-01 -1.37E-01
-1.04E-01
ene: -7.80E-02 4.63E-02 1.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2
eigenvalues (hartree) for 19 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.7786E-01 -9.7662E-01 -9.7530E-01 -9.7472E-01 -9.7427E-01 -9.7279E-01
-9.6837E-01 -9.4936E-01 -8.8957E-01 -8.4700E-01 -6.2041E-01 -6.0333E-01
-2.7631E-01 -2.3780E-01 -1.3713E-01 -1.0379E-01 -7.8039E-02 4.6303E-02
1.4174E-01
Non-SCF iterations; k pt # 3 k= -0.37500 0.12500 0.12500 band
residuals:
res: 4.16E-01 5.64E-01 5.20E-01 7.80E-01 4.96E-01 5.12E-01 3.85E-01
7.93E-01
res: 5.05E-01 6.55E-01 5.44E-01 5.73E-01 5.39E-01 4.99E-01 6.01E-01
4.53E-01
res: 5.94E-01 5.32E-01 4.23E-01
ene: -9.09E-01 -8.86E-01 -8.48E-01 -7.77E-01 -7.46E-01 -6.74E-01 -4.78E-01
-4.00E-01
ene: -3.03E-01 -1.80E-01 -1.22E-01 -7.47E-02 5.85E-03 3.36E-02 1.26E-01
2.07E-01
ene: 2.70E-01 3.45E-01 4.69E-01
res: 2.76E-03 3.15E-03 4.77E-03 9.88E-03 1.42E-02 1.88E-02 1.01E-01
8.68E-02
res: 1.16E-01 3.44E-01 1.43E-01 5.55E-01 1.74E-01 2.78E-01 1.18E-01
2.12E-01
res: 2.06E-01 8.83E-02 8.32E-02
ene: -9.79E-01 -9.77E-01 -9.76E-01 -9.75E-01 -9.74E-01 -9.71E-01 -9.29E-01
-9.03E-01
ene: -8.59E-01 -7.73E-01 -6.30E-01 -5.87E-01 -2.38E-01 -1.86E-01 -1.39E-01
-9.06E-02
ene: -3.65E-02 4.70E-02 1.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3
eigenvalues (hartree) for 19 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.7890E-01 -9.7668E-01 -9.7576E-01 -9.7471E-01 -9.7418E-01 -9.7113E-01
-9.2928E-01 -9.0300E-01 -8.5888E-01 -7.7319E-01 -6.3043E-01 -5.8719E-01
-2.3799E-01 -1.8610E-01 -1.3907E-01 -9.0564E-02 -3.6498E-02 4.6998E-02
1.6998E-01
Non-SCF iterations; k pt # 4 k= -0.12500 0.12500 0.12500 band
residuals:
res: 4.44E-01 5.65E-01 6.29E-01 5.56E-01 5.47E-01 6.15E-01 7.22E-01
5.49E-01
res: 4.89E-01 7.41E-01 7.24E-01 4.84E-01 4.68E-01 3.41E-01 6.59E-01
5.02E-01
res: 6.71E-01 5.28E-01 6.13E-01
ene: -8.92E-01 -8.53E-01 -8.13E-01 -7.97E-01 -7.12E-01 -6.26E-01 -5.52E-01
-3.96E-01
ene: -3.09E-01 -1.88E-01 -1.05E-01 -7.04E-02 2.68E-02 7.57E-02 1.16E-01
1.75E-01
ene: 3.05E-01 4.38E-01 5.16E-01
res: 3.10E-03 5.22E-03 7.50E-03 8.40E-03 2.20E-02 3.64E-02 5.57E-02
6.11E-02
res: 7.31E-02 1.83E-01 6.40E-01 2.69E-01 3.34E-01 1.10E-01 6.92E-02
7.88E-02
res: 7.85E-02 1.44E-01 1.52E-01
ene: -9.77E-01 -9.76E-01 -9.75E-01 -9.75E-01 -9.72E-01 -9.66E-01 -9.56E-01
-9.24E-01
ene: -8.92E-01 -8.48E-01 -6.67E-01 -6.11E-01 -2.35E-01 -1.27E-01 -8.56E-02
-6.72E-02
ene: -2.04E-02 1.03E-02 1.53E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4
eigenvalues (hartree) for 19 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.7711E-01 -9.7623E-01 -9.7496E-01 -9.7460E-01 -9.7190E-01 -9.6645E-01
-9.5644E-01 -9.2404E-01 -8.9170E-01 -8.4844E-01 -6.6703E-01 -6.1080E-01
-2.3536E-01 -1.2711E-01 -8.5578E-02 -6.7218E-02 -2.0351E-02 1.0266E-02
1.5345E-01
Non-SCF iterations; k pt # 5 k= 0.37500 0.37500 0.12500 band
residuals:
res: 6.37E-01 3.84E-01 5.37E-01 5.47E-01 6.13E-01 4.73E-01 5.91E-01
3.56E-01
res: 7.33E-01 6.89E-01 5.84E-01 4.92E-01 7.71E-01 5.64E-01 6.23E-01
5.87E-01
res: 6.07E-01 4.03E-01 5.40E-01
ene: -8.92E-01 -8.74E-01 -8.57E-01 -8.21E-01 -7.97E-01 -6.31E-01 -4.65E-01
-3.62E-01
ene: -2.90E-01 -2.25E-01 -1.30E-01 -8.41E-02 -5.84E-02 -3.47E-02 5.16E-02
1.44E-01
ene: 2.50E-01 3.70E-01 5.07E-01
res: 3.89E-03 4.57E-03 4.85E-03 8.32E-03 7.69E-03 2.13E-02 8.36E-02
1.23E-01
res: 2.71E-01 1.46E-01 2.32E-01 1.10E-01 5.92E-01 4.88E-02 1.21E-01
1.09E-01
res: 2.06E-01 1.50E-01 1.43E-01
ene: -9.78E-01 -9.77E-01 -9.75E-01 -9.75E-01 -9.74E-01 -9.71E-01 -9.58E-01
-9.44E-01
ene: -8.65E-01 -8.53E-01 -6.17E-01 -5.62E-01 -2.65E-01 -2.53E-01 -1.74E-01
-1.29E-01
ene: -7.65E-02 5.38E-02 2.21E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5
eigenvalues (hartree) for 19 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.7810E-01 -9.7683E-01 -9.7548E-01 -9.7480E-01 -9.7417E-01 -9.7107E-01
-9.5817E-01 -9.4448E-01 -8.6515E-01 -8.5337E-01 -6.1721E-01 -5.6227E-01
-2.6540E-01 -2.5346E-01 -1.7385E-01 -1.2854E-01 -7.6502E-02 5.3798E-02
2.2148E-01
Non-SCF iterations; k pt # 6 k= -0.37500 0.37500 0.12500 band
residuals:
res: 6.79E-01 6.08E-01 5.26E-01 6.40E-01 4.83E-01 6.42E-01 7.88E-01
5.17E-01
res: 5.76E-01 4.35E-01 6.05E-01 4.94E-01 7.20E-01 4.29E-01 5.74E-01
5.13E-01
res: 5.48E-01 5.92E-01 5.56E-01
ene: -9.07E-01 -8.90E-01 -8.40E-01 -8.20E-01 -7.67E-01 -6.77E-01 -5.53E-01
-4.57E-01
ene: -3.23E-01 -2.40E-01 -1.14E-01 -7.13E-02 -1.05E-03 1.77E-02 1.01E-01
1.73E-01
ene: 2.41E-01 3.24E-01 4.45E-01
res: 2.85E-03 3.76E-03 4.77E-03 8.47E-03 1.32E-02 2.42E-02 5.88E-02
6.88E-02
res: 1.28E-01 1.46E-01 3.57E-01 4.54E-01 1.56E-01 1.19E-01 1.21E-01
1.28E-01
res: 9.48E-02 9.50E-02 9.57E-02
ene: -9.77E-01 -9.77E-01 -9.75E-01 -9.74E-01 -9.73E-01 -9.69E-01 -9.63E-01
-9.30E-01
ene: -9.10E-01 -8.79E-01 -6.29E-01 -5.87E-01 -2.40E-01 -2.01E-01 -1.32E-01
-8.08E-02
ene: -2.16E-03 9.35E-02 1.66E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6
eigenvalues (hartree) for 19 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.7724E-01 -9.7682E-01 -9.7531E-01 -9.7434E-01 -9.7315E-01 -9.6918E-01
-9.6258E-01 -9.2967E-01 -9.1046E-01 -8.7871E-01 -6.2880E-01 -5.8738E-01
-2.4004E-01 -2.0082E-01 -1.3190E-01 -8.0774E-02 -2.1586E-03 9.3467E-02
1.6571E-01
Non-SCF iterations; k pt # 7 k= 0.12500 0.12500 0.37500 band
residuals:
res: 6.82E-01 5.98E-01 6.08E-01 6.29E-01 7.73E-01 4.57E-01 4.43E-01
6.77E-01
res: 5.57E-01 4.78E-01 4.92E-01 4.79E-01 4.17E-01 5.24E-01 7.41E-01
4.28E-01
res: 4.44E-01 5.06E-01 4.12E-01
ene: -8.94E-01 -8.80E-01 -8.55E-01 -8.05E-01 -7.08E-01 -5.59E-01 -5.10E-01
-4.68E-01
ene: -2.92E-01 -2.67E-01 -1.33E-01 -6.82E-02 -1.18E-02 8.92E-02 1.27E-01
2.75E-01
ene: 3.14E-01 4.01E-01 4.89E-01
res: 2.36E-03 4.75E-03 5.27E-03 1.01E-02 2.51E-02 6.85E-02 5.64E-02
8.16E-02
res: 1.07E-01 1.45E-01 6.20E-01 3.28E-01 2.73E-01 1.33E-01 6.81E-02
7.98E-02
res: 8.81E-02 1.68E-01 2.49E-01
ene: -9.78E-01 -9.76E-01 -9.75E-01 -9.74E-01 -9.71E-01 -9.61E-01 -9.47E-01
-9.32E-01
ene: -8.89E-01 -8.58E-01 -6.55E-01 -6.29E-01 -2.17E-01 -1.83E-01 -1.11E-01
-7.63E-02
ene: -6.42E-02 -3.22E-02 6.20E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7
eigenvalues (hartree) for 19 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.7766E-01 -9.7607E-01 -9.7506E-01 -9.7407E-01 -9.7109E-01 -9.6108E-01
-9.4739E-01 -9.3235E-01 -8.8922E-01 -8.5784E-01 -6.5468E-01 -6.2932E-01
-2.1677E-01 -1.8284E-01 -1.1133E-01 -7.6329E-02 -6.4201E-02 -3.2195E-02
6.1985E-02
Non-SCF iterations; k pt # 8 k= 0.37500 0.12500 0.37500 band
residuals:
res: 6.97E-01 6.38E-01 5.46E-01 6.07E-01 9.11E-01 3.83E-01 5.61E-01
5.76E-01
res: 5.43E-01 5.90E-01 5.14E-01 5.42E-01 6.40E-01 4.99E-01 6.05E-01
4.32E-01
res: 6.41E-01 3.79E-01 7.62E-01
ene: -8.95E-01 -8.77E-01 -8.59E-01 -8.34E-01 -7.90E-01 -6.67E-01 -5.54E-01
-4.64E-01
ene: -3.76E-01 -1.95E-01 -1.52E-01 -5.71E-02 -3.56E-03 5.33E-02 1.24E-01
1.91E-01
ene: 2.59E-01 3.32E-01 4.72E-01
res: 3.54E-03 3.70E-03 6.20E-03 7.49E-03 1.05E-02 2.67E-02 5.82E-02
8.10E-02
res: 4.87E-02 1.84E-01 4.04E-01 2.29E-01 2.07E-01 2.96E-01 4.96E-02
6.65E-02
res: 8.87E-02 1.59E-01 2.03E-01
ene: -9.78E-01 -9.75E-01 -9.75E-01 -9.74E-01 -9.74E-01 -9.71E-01 -9.55E-01
-9.39E-01
ene: -8.60E-01 -8.27E-01 -6.25E-01 -6.05E-01 -2.66E-01 -2.30E-01 -1.32E-01
-1.02E-01
ene: -4.75E-02 3.95E-03 1.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8
eigenvalues (hartree) for 19 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.7789E-01 -9.7547E-01 -9.7508E-01 -9.7424E-01 -9.7389E-01 -9.7081E-01
-9.5465E-01 -9.3890E-01 -8.5994E-01 -8.2709E-01 -6.2485E-01 -6.0451E-01
-2.6584E-01 -2.3038E-01 -1.3231E-01 -1.0184E-01 -4.7497E-02 3.9523E-03
1.7064E-01
Non-SCF iterations; k pt # 9 k= -0.37500 0.12500 0.37500 band
residuals:
res: 5.80E-01 5.98E-01 5.29E-01 6.36E-01 6.85E-01 8.20E-01 4.19E-01
4.51E-01
res: 8.05E-01 4.42E-01 5.47E-01 6.03E-01 4.47E-01 6.06E-01 3.49E-01
3.40E-01
res: 5.26E-01 3.37E-01 4.94E-01
ene: -8.92E-01 -8.79E-01 -8.58E-01 -8.28E-01 -7.69E-01 -6.65E-01 -4.79E-01
-4.30E-01
ene: -2.22E-01 -1.90E-01 -1.01E-01 -6.52E-02 7.04E-03 4.87E-02 9.13E-02
2.03E-01
ene: 2.33E-01 3.69E-01 4.16E-01
res: 2.68E-03 4.32E-03 5.43E-03 7.50E-03 9.69E-03 2.53E-02 8.23E-02
4.24E-02
res: 2.27E-01 2.51E-01 4.86E-01 5.86E-01 1.75E-01 1.16E-01 6.46E-02
1.13E-01
res: 1.27E-01 9.78E-02 1.72E-01
ene: -9.78E-01 -9.77E-01 -9.76E-01 -9.75E-01 -9.74E-01 -9.70E-01 -9.36E-01
-9.34E-01
ene: -9.04E-01 -8.54E-01 -6.28E-01 -6.06E-01 -2.57E-01 -2.12E-01 -1.18E-01
-9.38E-02
ene: -1.66E-03 8.09E-02 2.61E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9
eigenvalues (hartree) for 19 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.7756E-01 -9.7660E-01 -9.7595E-01 -9.7453E-01 -9.7423E-01 -9.6963E-01
-9.3646E-01 -9.3439E-01 -9.0447E-01 -8.5376E-01 -6.2808E-01 -6.0590E-01
-2.5741E-01 -2.1218E-01 -1.1764E-01 -9.3820E-02 -1.6580E-03 8.0930E-02
2.6086E-01
Non-SCF iterations; k pt # 10 k= -0.12500 0.12500 0.37500 band
residuals:
res: 8.59E-01 5.50E-01 5.72E-01 5.71E-01 4.99E-01 6.74E-01 6.22E-01
6.33E-01
res: 3.64E-01 5.55E-01 3.08E-01 5.87E-01 5.40E-01 4.57E-01 3.74E-01
5.45E-01
res: 4.49E-01 4.90E-01 5.02E-01
ene: -8.88E-01 -8.70E-01 -8.56E-01 -8.34E-01 -7.79E-01 -6.03E-01 -5.14E-01
-3.61E-01
ene: -2.86E-01 -1.95E-01 -8.44E-02 -3.56E-02 -7.66E-03 8.71E-02 1.26E-01
2.38E-01
ene: 3.31E-01 3.99E-01 5.04E-01
res: 3.19E-03 5.12E-03 4.99E-03 7.71E-03 1.17E-02 5.64E-02 4.30E-02
1.42E-01
res: 1.18E-01 1.77E-01 5.71E-01 4.56E-02 5.76E-01 7.92E-02 2.78E-01
8.84E-02
res: 6.30E-02 1.40E-01 2.32E-01
ene: -9.78E-01 -9.77E-01 -9.76E-01 -9.75E-01 -9.73E-01 -9.67E-01 -9.53E-01
-9.33E-01
ene: -8.61E-01 -8.36E-01 -6.61E-01 -6.26E-01 -2.29E-01 -1.55E-01 -7.99E-02
-2.22E-02
ene: 2.78E-02 5.41E-02 2.64E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10
eigenvalues (hartree) for 19 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.7763E-01 -9.7701E-01 -9.7559E-01 -9.7491E-01 -9.7340E-01 -9.6699E-01
-9.5312E-01 -9.3250E-01 -8.6138E-01 -8.3613E-01 -6.6051E-01 -6.2577E-01
-2.2873E-01 -1.5503E-01 -7.9935E-02 -2.2164E-02 2.7812E-02 5.4129E-02
2.6442E-01
Non-SCF iterations; k pt # 11 k= 0.37500 0.37500 0.37500 band
residuals:
res: 6.74E-01 5.07E-01 5.94E-01 5.39E-01 6.33E-01 7.92E-01 6.54E-01
6.11E-01
res: 5.63E-01 6.01E-01 6.17E-01 3.32E-01 8.20E-01 7.01E-01 6.89E-01
4.61E-01
res: 3.44E-01 4.56E-01 4.56E-01
ene: -9.01E-01 -8.84E-01 -8.61E-01 -7.94E-01 -7.60E-01 -6.85E-01 -5.45E-01
-4.31E-01
ene: -3.56E-01 -2.39E-01 -1.73E-01 -8.08E-02 -5.09E-02 3.26E-02 1.32E-01
1.55E-01
ene: 1.82E-01 2.99E-01 3.94E-01
res: 2.45E-03 3.04E-03 3.87E-03 1.63E-02 9.64E-03 2.58E-02 3.72E-02
1.12E-01
res: 6.24E-02 8.07E-02 4.33E-01 1.34E-01 8.14E-02 4.33E-01 7.33E-02
7.39E-02
res: 1.09E-01 1.47E-01 5.53E-02
ene: -9.77E-01 -9.77E-01 -9.75E-01 -9.75E-01 -9.73E-01 -9.71E-01 -9.65E-01
-9.43E-01
ene: -8.97E-01 -8.75E-01 -6.15E-01 -5.92E-01 -2.63E-01 -2.47E-01 -1.59E-01
-1.16E-01
ene: -9.45E-02 -3.34E-02 1.87E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11
eigenvalues (hartree) for 19 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.7716E-01 -9.7665E-01 -9.7510E-01 -9.7460E-01 -9.7309E-01 -9.7102E-01
-9.6484E-01 -9.4345E-01 -8.9674E-01 -8.7516E-01 -6.1477E-01 -5.9185E-01
-2.6322E-01 -2.4656E-01 -1.5949E-01 -1.1554E-01 -9.4548E-02 -3.3371E-02
1.8681E-01
Non-SCF iterations; k pt # 12 k= -0.37500 0.37500 0.37500 band
residuals:
res: 6.63E-01 5.55E-01 5.70E-01 5.09E-01 6.14E-01 5.04E-01 6.72E-01
7.04E-01
res: 5.42E-01 6.12E-01 7.95E-01 7.34E-01 6.29E-01 4.92E-01 6.20E-01
3.90E-01
res: 3.68E-01 3.89E-01 4.81E-01
ene: -8.94E-01 -8.47E-01 -8.41E-01 -7.71E-01 -7.49E-01 -7.00E-01 -5.18E-01
-4.31E-01
ene: -3.41E-01 -2.20E-01 -6.73E-02 -4.91E-02 4.03E-02 9.06E-02 1.42E-01
2.32E-01
ene: 2.62E-01 3.57E-01 4.33E-01
res: 3.94E-03 5.71E-03 8.39E-03 1.27E-02 1.15E-02 2.83E-02 5.62E-02
3.81E-02
res: 5.33E-02 2.64E-01 1.24E-01 4.65E-01 4.07E-01 2.05E-01 5.81E-02
1.38E-01
res: 1.18E-01 1.82E-01 8.27E-02
ene: -9.78E-01 -9.76E-01 -9.75E-01 -9.74E-01 -9.72E-01 -9.68E-01 -9.63E-01
-9.03E-01
ene: -8.56E-01 -8.46E-01 -6.30E-01 -6.14E-01 -2.48E-01 -2.33E-01 -1.12E-01
-4.76E-02
ene: -8.83E-04 7.92E-02 1.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12
eigenvalues (hartree) for 19 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.7774E-01 -9.7589E-01 -9.7523E-01 -9.7408E-01 -9.7250E-01 -9.6820E-01
-9.6305E-01 -9.0301E-01 -8.5589E-01 -8.4553E-01 -6.3027E-01 -6.1379E-01
-2.4786E-01 -2.3335E-01 -1.1185E-01 -4.7642E-02 -8.8292E-04 7.9240E-02
1.5533E-01
,Min el dens= 4.3399E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.2500
,Max el dens= 1.6146E+00 el/bohr^3 at reduced coord. 0.6333 0.4333 0.4792
ETOT 1 -152.62812469167 -1.526E+02 6.404E-01 6.749E+03 3.223E-02
3.223E-02
scprqt: <Vxc>= -4.3839040E-01 hartree
scfcge:
scfcge:istep-iline_cge-ilinmin lambda etot resid
scfcge: actual 1-0-0 0.0000E+00 -1.526281246917E+02 3.6431E+03
ITER STEP NUMBER 2
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 2
Non-SCF iterations; k pt # 1 k= 0.12500 0.12500 0.12500 band
residuals:
res: 2.80E-02 3.11E-02 1.15E-02 8.26E-03 1.33E-02 2.00E-02 1.87E-02
1.68E-02
res: 2.54E-02 3.05E-02 4.46E-02 5.43E-02 6.84E-02 6.18E-02 3.62E-02
4.06E-02
res: 2.23E-02 5.52E-02 6.77E-02
ene: -9.21E-01 -9.10E-01 -4.03E-01 -3.80E-01 -3.76E-01 -3.69E-01 -3.60E-01
-2.59E-01
ene: -6.28E-02 -5.91E-02 -4.96E-02 -4.44E-02 -3.92E-02 -3.25E-02 -2.68E-02
-1.99E-02
ene: -1.48E-02 4.81E-03 1.75E-01
res: 3.49E-04 1.50E-04 1.03E-04 2.42E-04 1.07E-04 2.17E-04 3.42E-04
1.35E-02
res: 6.15E-04 5.87E-04 1.55E-03 2.33E-04 1.23E-03 4.95E-04 1.19E-03
1.52E-03
res: 1.75E-03 2.15E-03 3.17E-02
ene: -9.25E-01 -9.12E-01 -4.08E-01 -3.90E-01 -3.85E-01 -3.76E-01 -3.73E-01
-3.70E-01
ene: -6.88E-02 -6.33E-02 -5.66E-02 -4.72E-02 -4.47E-02 -3.57E-02 -3.51E-02
-2.52E-02
ene: -2.26E-02 -1.18E-02 5.80E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13
eigenvalues (hartree) for 19 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.2495E-01 -9.1233E-01 -4.0820E-01 -3.9030E-01 -3.8505E-01 -3.7626E-01
-3.7294E-01 -3.6957E-01 -6.8806E-02 -6.3311E-02 -5.6602E-02 -4.7152E-02
-4.4702E-02 -3.5713E-02 -3.5079E-02 -2.5202E-02 -2.2626E-02 -1.1816E-02
5.8028E-02
Non-SCF iterations; k pt # 2 k= 0.37500 0.12500 0.12500 band
residuals:
res: 2.85E-02 2.24E-02 1.48E-02 1.33E-02 4.62E-03 1.02E-02 1.55E-02
2.20E-02
res: 2.75E-02 5.02E-02 6.64E-02 4.26E-02 5.15E-02 5.80E-02 1.71E-02
1.41E-02
res: 1.69E-02 9.11E-02 7.59E-02
ene: -9.12E-01 -9.08E-01 -4.01E-01 -3.94E-01 -3.83E-01 -3.74E-01 -3.72E-01
-3.54E-01
ene: -6.49E-02 -6.15E-02 -5.59E-02 -5.19E-02 -4.84E-02 -4.12E-02 -3.38E-02
-2.91E-02
ene: -2.53E-02 -1.98E-02 1.54E-01
res: 3.88E-05 6.39E-05 1.87E-04 3.10E-04 2.44E-04 1.74E-04 1.00E-04
7.70E-04
res: 1.05E-03 8.77E-04 5.25E-04 1.05E-03 1.20E-03 8.81E-04 7.63E-04
1.18E-03
res: 2.19E-03 2.20E-03 2.93E-03
ene: -9.15E-01 -9.10E-01 -4.11E-01 -4.03E-01 -3.88E-01 -3.81E-01 -3.76E-01
-3.73E-01
ene: -7.27E-02 -6.66E-02 -6.00E-02 -5.70E-02 -5.37E-02 -4.43E-02 -3.70E-02
-3.45E-02
ene: -3.08E-02 -2.58E-02 1.16E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 14
eigenvalues (hartree) for 19 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.1492E-01 -9.0986E-01 -4.1076E-01 -4.0317E-01 -3.8805E-01 -3.8113E-01
-3.7642E-01 -3.7339E-01 -7.2673E-02 -6.6600E-02 -6.0006E-02 -5.6952E-02
-5.3656E-02 -4.4335E-02 -3.7034E-02 -3.4478E-02 -3.0813E-02 -2.5804E-02
1.1564E-01
Non-SCF iterations; k pt # 3 k= -0.37500 0.12500 0.12500 band
residuals:
res: 3.52E-02 1.99E-02 1.35E-02 1.23E-02 7.52E-03 1.58E-02 2.97E-02
3.10E-02
res: 5.54E-02 7.33E-02 7.99E-02 6.32E-02 7.40E-02 6.13E-02 1.83E-02
3.54E-02
res: 2.45E-02 6.66E-02 8.25E-02
ene: -9.15E-01 -9.09E-01 -3.95E-01 -3.92E-01 -3.84E-01 -3.72E-01 -3.57E-01
-3.40E-01
ene: -6.86E-02 -5.89E-02 -5.24E-02 -4.54E-02 -4.35E-02 -3.68E-02 -3.21E-02
-2.61E-02
ene: -1.83E-02 7.66E-03 1.69E-01
res: 2.41E-04 3.96E-05 1.63E-04 4.21E-04 2.09E-04 8.62E-05 9.58E-04
3.84E-03
res: 6.74E-04 6.28E-04 8.96E-04 6.10E-04 4.44E-04 1.29E-03 6.44E-04
1.76E-03
res: 2.33E-03 7.85E-03 1.81E-02
ene: -9.19E-01 -9.11E-01 -4.05E-01 -4.00E-01 -3.91E-01 -3.79E-01 -3.75E-01
-3.71E-01
ene: -7.35E-02 -6.54E-02 -5.86E-02 -4.98E-02 -4.77E-02 -4.45E-02 -3.66E-02
-3.26E-02
ene: -2.50E-02 -2.12E-02 6.12E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 15
eigenvalues (hartree) for 19 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.1949E-01 -9.1050E-01 -4.0453E-01 -4.0026E-01 -3.9115E-01 -3.7924E-01
-3.7477E-01 -3.7105E-01 -7.3467E-02 -6.5445E-02 -5.8621E-02 -4.9833E-02
-4.7677E-02 -4.4476E-02 -3.6603E-02 -3.2612E-02 -2.4950E-02 -2.1161E-02
6.1196E-02
Non-SCF iterations; k pt # 4 k= -0.12500 0.12500 0.12500 band
residuals:
res: 1.81E-02 1.37E-02 1.12E-02 1.01E-02 1.48E-02 1.78E-02 1.63E-02
3.26E-02
res: 2.71E-02 3.49E-02 5.10E-02 6.07E-02 3.68E-02 4.75E-02 2.95E-02
1.47E-02
res: 3.89E-02 4.39E-02 7.73E-02
ene: -9.25E-01 -9.09E-01 -4.09E-01 -3.77E-01 -3.74E-01 -3.73E-01 -3.66E-01
-3.60E-01
ene: -6.34E-02 -5.95E-02 -5.00E-02 -4.34E-02 -4.18E-02 -3.08E-02 -2.74E-02
-2.28E-02
ene: -1.76E-02 -1.46E-02 -3.97E-03
res: 4.37E-05 9.60E-05 8.70E-05 7.18E-05 1.43E-04 8.97E-05 2.77E-04
2.80E-04
res: 1.91E-04 2.96E-04 8.49E-04 3.66E-04 7.20E-04 3.26E-04 3.66E-04
7.32E-04
res: 6.65E-04 9.42E-04 3.51E-03
ene: -9.29E-01 -9.14E-01 -4.13E-01 -3.81E-01 -3.79E-01 -3.76E-01 -3.73E-01
-3.70E-01
ene: -6.53E-02 -6.24E-02 -5.44E-02 -4.74E-02 -4.54E-02 -3.46E-02 -3.03E-02
-2.95E-02
ene: -2.17E-02 -1.95E-02 -1.67E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 16
eigenvalues (hartree) for 19 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.2851E-01 -9.1387E-01 -4.1300E-01 -3.8121E-01 -3.7878E-01 -3.7553E-01
-3.7258E-01 -3.7017E-01 -6.5314E-02 -6.2365E-02 -5.4379E-02 -4.7431E-02
-4.5351E-02 -3.4647E-02 -3.0282E-02 -2.9491E-02 -2.1718E-02 -1.9455E-02
-1.6678E-02
Non-SCF iterations; k pt # 5 k= 0.37500 0.37500 0.12500 band
residuals:
res: 3.59E-02 2.51E-02 1.26E-02 1.30E-02 5.21E-03 1.24E-02 2.63E-02
1.75E-02
res: 4.04E-02 2.15E-02 4.20E-02 6.08E-02 6.96E-02 6.83E-02 8.81E-03
1.27E-02
res: 1.50E-02 1.30E-01 6.22E-02
ene: -9.11E-01 -9.08E-01 -4.01E-01 -3.91E-01 -3.85E-01 -3.82E-01 -3.78E-01
-3.62E-01
ene: -6.87E-02 -6.40E-02 -6.10E-02 -5.45E-02 -4.74E-02 -4.15E-02 -3.17E-02
-3.02E-02
ene: -2.43E-02 -2.29E-02 1.86E-01
res: 2.58E-05 4.04E-05 8.24E-05 7.00E-05 2.16E-04 8.11E-05 9.52E-05
5.51E-04
res: 8.26E-04 4.56E-04 5.43E-04 1.42E-03 1.30E-03 3.01E-04 5.83E-04
8.83E-04
res: 1.88E-03 2.21E-03 3.11E-03
ene: -9.12E-01 -9.10E-01 -4.05E-01 -4.00E-01 -3.93E-01 -3.84E-01 -3.81E-01
-3.76E-01
ene: -7.41E-02 -6.75E-02 -6.51E-02 -6.12E-02 -5.33E-02 -4.31E-02 -3.59E-02
-3.45E-02
ene: -3.16E-02 -2.78E-02 1.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 17
eigenvalues (hartree) for 19 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.1237E-01 -9.1029E-01 -4.0467E-01 -3.9968E-01 -3.9261E-01 -3.8394E-01
-3.8126E-01 -3.7627E-01 -7.4106E-02 -6.7488E-02 -6.5094E-02 -6.1184E-02
-5.3341E-02 -4.3064E-02 -3.5939E-02 -3.4547E-02 -3.1576E-02 -2.7763E-02
1.7150E-01
Non-SCF iterations; k pt # 6 k= -0.37500 0.37500 0.12500 band
residuals:
res: 2.61E-02 1.98E-02 2.24E-02 6.99E-03 5.07E-03 2.02E-02 2.09E-02
2.94E-02
res: 2.28E-02 3.41E-02 5.66E-02 4.56E-02 5.82E-02 6.33E-02 2.40E-02
1.39E-02
res: 5.12E-02 1.27E-01 6.71E-02
ene: -9.15E-01 -9.07E-01 -4.00E-01 -3.90E-01 -3.80E-01 -3.71E-01 -3.57E-01
-3.37E-01
ene: -6.68E-02 -5.67E-02 -5.31E-02 -4.48E-02 -4.31E-02 -3.93E-02 -3.21E-02
-2.68E-02
ene: -2.17E-02 -4.26E-03 9.38E-02
res: 4.28E-05 1.23E-04 1.39E-04 3.11E-04 3.32E-04 2.00E-04 9.66E-04
1.14E-03
res: 1.34E-03 6.14E-04 1.28E-03 8.61E-04 4.75E-04 1.92E-03 1.44E-03
1.49E-03
res: 1.62E-03 8.31E-03 1.92E-03
ene: -9.18E-01 -9.10E-01 -4.10E-01 -4.02E-01 -3.91E-01 -3.78E-01 -3.72E-01
-3.72E-01
ene: -7.47E-02 -6.36E-02 -5.80E-02 -5.11E-02 -4.80E-02 -4.57E-02 -3.64E-02
-3.60E-02
ene: -2.69E-02 -2.47E-02 7.37E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 18
eigenvalues (hartree) for 19 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.1771E-01 -9.1012E-01 -4.1008E-01 -4.0227E-01 -3.9131E-01 -3.7790E-01
-3.7243E-01 -3.7230E-01 -7.4694E-02 -6.3633E-02 -5.8003E-02 -5.1058E-02
-4.8023E-02 -4.5709E-02 -3.6416E-02 -3.5953E-02 -2.6893E-02 -2.4749E-02
7.3665E-02
Non-SCF iterations; k pt # 7 k= 0.12500 0.12500 0.37500 band
residuals:
res: 2.26E-02 1.12E-02 6.11E-03 7.28E-03 1.08E-02 1.57E-02 2.03E-02
2.52E-02
res: 3.17E-02 2.30E-02 5.29E-02 4.76E-02 7.55E-02 5.48E-02 1.59E-02
1.88E-02
res: 1.29E-02 2.52E-02 4.63E-02
ene: -9.19E-01 -9.13E-01 -4.00E-01 -3.93E-01 -3.79E-01 -3.76E-01 -3.73E-01
-3.71E-01
ene: -5.97E-02 -5.68E-02 -5.20E-02 -5.04E-02 -3.65E-02 -3.18E-02 -2.97E-02
-2.44E-02
ene: -2.22E-02 -1.96E-02 3.60E-02
res: 1.59E-05 7.70E-05 7.73E-05 6.11E-05 3.36E-05 3.57E-05 2.51E-05
4.60E-05
res: 2.83E-04 2.91E-04 3.59E-04 2.52E-04 1.97E-03 3.96E-04 5.41E-04
8.89E-04
res: 1.33E-03 1.39E-03 2.59E-04
ene: -9.21E-01 -9.16E-01 -4.06E-01 -3.98E-01 -3.80E-01 -3.77E-01 -3.75E-01
-3.73E-01
ene: -6.22E-02 -5.87E-02 -5.44E-02 -5.19E-02 -4.30E-02 -3.38E-02 -3.24E-02
-2.87E-02
ene: -2.65E-02 -2.34E-02 3.07E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 19
eigenvalues (hartree) for 19 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.2128E-01 -9.1605E-01 -4.0567E-01 -3.9799E-01 -3.8031E-01 -3.7718E-01
-3.7454E-01 -3.7270E-01 -6.2170E-02 -5.8655E-02 -5.4365E-02 -5.1861E-02
-4.2978E-02 -3.3812E-02 -3.2423E-02 -2.8727E-02 -2.6499E-02 -2.3425E-02
3.0690E-02
Non-SCF iterations; k pt # 8 k= 0.37500 0.12500 0.37500 band
residuals:
res: 2.77E-02 1.51E-02 9.50E-03 9.58E-03 6.90E-03 1.24E-02 1.59E-02
2.12E-02
res: 4.91E-02 4.65E-02 4.42E-02 7.16E-02 5.46E-02 3.40E-02 1.37E-02
1.35E-02
res: 2.88E-02 6.61E-02 4.98E-02
ene: -9.12E-01 -9.10E-01 -4.11E-01 -4.08E-01 -3.80E-01 -3.77E-01 -3.71E-01
-3.61E-01
ene: -6.19E-02 -5.69E-02 -5.36E-02 -4.96E-02 -4.80E-02 -4.30E-02 -3.36E-02
-3.11E-02
ene: -2.89E-02 -2.49E-02 1.52E-01
res: 2.07E-05 2.53E-05 6.31E-05 1.36E-04 8.63E-05 6.08E-05 1.27E-04
1.87E-04
res: 9.97E-04 7.57E-04 9.67E-04 4.68E-04 8.68E-04 1.70E-03 1.05E-03
7.96E-04
res: 1.11E-03 1.80E-03 3.01E-03
ene: -9.13E-01 -9.11E-01 -4.15E-01 -4.12E-01 -3.83E-01 -3.80E-01 -3.75E-01
-3.71E-01
ene: -6.60E-02 -6.11E-02 -5.71E-02 -5.50E-02 -5.09E-02 -4.71E-02 -3.71E-02
-3.42E-02
ene: -3.27E-02 -3.03E-02 1.35E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 20
eigenvalues (hartree) for 19 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.1335E-01 -9.1125E-01 -4.1477E-01 -4.1168E-01 -3.8331E-01 -3.7972E-01
-3.7463E-01 -3.7078E-01 -6.6030E-02 -6.1107E-02 -5.7122E-02 -5.5023E-02
-5.0907E-02 -4.7138E-02 -3.7149E-02 -3.4151E-02 -3.2698E-02 -3.0255E-02
1.3520E-01
Non-SCF iterations; k pt # 9 k= -0.37500 0.12500 0.37500 band
residuals:
res: 3.64E-02 2.00E-02 1.58E-02 7.98E-03 1.05E-02 1.69E-02 3.75E-02
2.16E-02
res: 2.16E-02 4.03E-02 4.83E-02 4.57E-02 5.77E-02 7.98E-02 1.99E-02
1.33E-02
res: 6.39E-02 8.54E-02 6.77E-02
ene: -9.15E-01 -9.11E-01 -4.03E-01 -3.93E-01 -3.78E-01 -3.69E-01 -3.57E-01
-3.39E-01
ene: -6.08E-02 -5.51E-02 -5.13E-02 -4.60E-02 -4.47E-02 -3.53E-02 -2.90E-02
-2.73E-02
ene: -1.63E-02 1.96E-02 9.36E-02
res: 4.66E-05 5.62E-05 2.08E-04 5.25E-04 8.41E-05 3.49E-04 1.18E-03
1.05E-03
res: 5.77E-04 3.62E-04 6.91E-04 1.00E-03 8.83E-04 1.34E-03 5.27E-04
8.05E-04
res: 2.60E-03 1.31E-02 1.05E-03
ene: -9.17E-01 -9.13E-01 -4.10E-01 -4.07E-01 -3.82E-01 -3.79E-01 -3.75E-01
-3.71E-01
ene: -6.58E-02 -5.79E-02 -5.70E-02 -5.14E-02 -4.91E-02 -4.28E-02 -3.55E-02
-3.15E-02
ene: -2.89E-02 -2.50E-02 7.79E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 21
eigenvalues (hartree) for 19 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.1683E-01 -9.1309E-01 -4.0976E-01 -4.0684E-01 -3.8180E-01 -3.7926E-01
-3.7537E-01 -3.7127E-01 -6.5791E-02 -5.7914E-02 -5.6958E-02 -5.1420E-02
-4.9089E-02 -4.2775E-02 -3.5482E-02 -3.1467E-02 -2.8869E-02 -2.4965E-02
7.7925E-02
Non-SCF iterations; k pt # 10 k= -0.12500 0.12500 0.37500 band
residuals:
res: 2.54E-02 2.20E-02 4.47E-02 9.54E-03 1.50E-02 2.00E-02 1.82E-02
3.16E-02
res: 2.76E-02 2.92E-02 5.61E-02 5.42E-02 5.82E-02 5.47E-02 1.73E-02
3.01E-02
res: 6.56E-02 6.16E-02 9.76E-02
ene: -9.19E-01 -9.15E-01 -3.92E-01 -3.83E-01 -3.72E-01 -3.67E-01 -3.41E-01
-2.47E-01
ene: -5.54E-02 -5.15E-02 -4.80E-02 -3.83E-02 -3.18E-02 -2.29E-02 -2.05E-02
-1.62E-02
ene: -3.07E-03 2.37E-02 9.33E-02
res: 1.46E-04 1.79E-04 5.21E-04 3.06E-04 1.28E-04 6.02E-04 1.01E-03
2.69E-02
res: 3.54E-04 4.78E-04 4.77E-04 1.14E-03 1.21E-03 9.65E-04 1.59E-03
1.87E-03
res: 2.68E-03 1.98E-03 2.35E-03
ene: -9.24E-01 -9.18E-01 -4.04E-01 -3.90E-01 -3.77E-01 -3.75E-01 -3.74E-01
-3.64E-01
ene: -5.95E-02 -5.69E-02 -5.20E-02 -5.01E-02 -3.99E-02 -2.96E-02 -2.90E-02
-2.47E-02
ene: -2.44E-02 4.78E-03 5.93E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 22
eigenvalues (hartree) for 19 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.2425E-01 -9.1819E-01 -4.0395E-01 -3.9027E-01 -3.7726E-01 -3.7453E-01
-3.7380E-01 -3.6448E-01 -5.9501E-02 -5.6910E-02 -5.1976E-02 -5.0119E-02
-3.9884E-02 -2.9571E-02 -2.8968E-02 -2.4676E-02 -2.4395E-02 4.7837E-03
5.9273E-02
Non-SCF iterations; k pt # 11 k= 0.37500 0.37500 0.37500 band
residuals:
res: 2.40E-02 1.93E-02 8.00E-03 6.75E-03 1.13E-02 1.81E-02 1.08E-02
3.66E-02
res: 2.70E-02 3.55E-02 3.82E-02 5.18E-02 8.37E-02 8.07E-02 1.82E-02
1.86E-02
res: 9.73E-03 2.78E-02 7.44E-02
ene: -9.11E-01 -9.09E-01 -4.04E-01 -3.97E-01 -3.89E-01 -3.86E-01 -3.71E-01
-3.68E-01
ene: -6.53E-02 -6.18E-02 -5.39E-02 -5.29E-02 -4.52E-02 -4.24E-02 -3.53E-02
-3.36E-02
ene: -2.97E-02 -2.51E-02 2.22E-01
res: 8.31E-06 2.95E-05 1.03E-04 2.32E-04 1.78E-04 4.42E-05 5.58E-05
1.20E-04
res: 1.02E-03 8.99E-04 6.40E-04 7.42E-04 8.02E-04 7.59E-04 6.84E-04
3.18E-04
res: 7.99E-04 1.78E-03 2.93E-03
ene: -9.12E-01 -9.11E-01 -4.10E-01 -4.08E-01 -3.92E-01 -3.88E-01 -3.72E-01
-3.70E-01
ene: -7.07E-02 -6.62E-02 -5.77E-02 -5.63E-02 -4.91E-02 -4.52E-02 -3.79E-02
-3.61E-02
ene: -3.30E-02 -3.17E-02 2.04E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 23
eigenvalues (hartree) for 19 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.1165E-01 -9.1079E-01 -4.0966E-01 -4.0805E-01 -3.9192E-01 -3.8756E-01
-3.7223E-01 -3.7036E-01 -7.0744E-02 -6.6154E-02 -5.7652E-02 -5.6253E-02
-4.9086E-02 -4.5220E-02 -3.7902E-02 -3.6098E-02 -3.2963E-02 -3.1730E-02
2.0408E-01
Non-SCF iterations; k pt # 12 k= -0.37500 0.37500 0.37500 band
residuals:
res: 2.87E-02 2.33E-02 1.63E-02 7.02E-03 1.92E-02 1.64E-02 1.81E-02
2.53E-02
res: 4.25E-02 4.49E-02 4.61E-02 6.06E-02 5.52E-02 6.79E-02 1.42E-02
2.76E-02
res: 3.67E-02 1.03E-01 7.68E-02
ene: -9.11E-01 -9.10E-01 -4.02E-01 -3.90E-01 -3.74E-01 -3.66E-01 -3.46E-01
-3.28E-01
ene: -6.06E-02 -5.26E-02 -5.05E-02 -4.57E-02 -4.48E-02 -3.87E-02 -2.98E-02
-2.71E-02
ene: -2.12E-02 -3.15E-03 1.60E-01
res: 1.43E-04 1.29E-04 4.05E-04 5.84E-04 9.33E-05 7.27E-04 2.24E-03
2.19E-03
res: 7.20E-04 4.74E-04 3.69E-04 1.53E-03 3.84E-04 1.59E-03 7.31E-04
1.15E-03
res: 2.20E-03 1.17E-02 4.28E-03
ene: -9.15E-01 -9.12E-01 -4.14E-01 -4.11E-01 -3.80E-01 -3.76E-01 -3.74E-01
-3.73E-01
ene: -6.66E-02 -5.79E-02 -5.45E-02 -5.22E-02 -4.97E-02 -4.58E-02 -3.59E-02
-3.29E-02
ene: -3.03E-02 -2.64E-02 1.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 24
eigenvalues (hartree) for 19 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.1541E-01 -9.1227E-01 -4.1421E-01 -4.1057E-01 -3.7999E-01 -3.7623E-01
-3.7384E-01 -3.7310E-01 -6.6586E-02 -5.7883E-02 -5.4505E-02 -5.2225E-02
-4.9688E-02 -4.5804E-02 -3.5931E-02 -3.2918E-02 -3.0284E-02 -2.6392E-02
1.2465E-01
,Min el dens= 1.4348E-03 el/bohr^3 at reduced coord. 0.6667 0.3333 0.5000
,Max el dens= 1.3093E+00 el/bohr^3 at reduced coord. 0.6667 0.3333 0.8333
ETOT 2 -154.47943207562 -1.851E+00 3.168E-02 3.453E+03 5.553E-02
2.330E-02
scprqt: <Vxc>= -4.3322471E-01 hartree
findmin : lambda_predict 5.4438E-01 etotal_predict -1.5582807845E+02
scfcge: actual 2-0-1 1.0000E+00 -1.544794320756E+02 1.8445E+03
scfcge: predict 5.4438E-01 not close enough => continue minim.
ITER STEP NUMBER 3
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 3
Non-SCF iterations; k pt # 1 k= 0.12500 0.12500 0.12500 band
residuals:
res: 2.66E-03 1.25E-03 2.03E-03 1.35E-02 8.30E-03 1.09E-02 1.68E-02
1.44E-02
res: 1.03E-03 3.53E-03 5.39E-03 1.08E-03 7.30E-03 1.08E-02 1.24E-02
1.39E-02
res: 1.65E-02 4.55E-02 4.90E-02
ene: -7.94E-01 -7.79E-01 -4.64E-01 -4.63E-01 -4.61E-01 -4.59E-01 -4.55E-01
-4.48E-01
ene: -4.47E-01 -4.45E-01 -4.43E-01 -4.33E-01 -3.00E-01 -2.35E-01 -2.32E-01
-2.14E-01
ene: -1.91E-01 -1.90E-01 2.55E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 25
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9445E-01 -7.7875E-01 -4.6420E-01 -4.6313E-01 -4.6105E-01 -4.5908E-01
-4.5516E-01 -4.4837E-01 -4.4733E-01 -4.4533E-01 -4.4313E-01 -4.3336E-01
-3.0040E-01 -2.3506E-01 -2.3217E-01 -2.1423E-01 -1.9109E-01 -1.8985E-01
2.5457E-02
Non-SCF iterations; k pt # 2 k= 0.37500 0.12500 0.12500 band
residuals:
res: 2.33E-03 1.39E-03 2.91E-03 6.40E-03 4.60E-03 4.96E-03 1.05E-02
9.62E-03
res: 2.45E-03 4.52E-03 1.00E-02 2.30E-03 4.51E-03 7.07E-04 3.99E-03
4.33E-03
res: 9.06E-03 1.17E-02 1.41E-02
ene: -7.82E-01 -7.76E-01 -4.63E-01 -4.61E-01 -4.54E-01 -4.53E-01 -4.50E-01
-4.48E-01
ene: -4.46E-01 -4.44E-01 -4.39E-01 -4.32E-01 -3.04E-01 -2.84E-01 -2.54E-01
-2.42E-01
ene: -2.12E-01 -2.09E-01 1.14E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 26
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8183E-01 -7.7565E-01 -4.6262E-01 -4.6062E-01 -4.5408E-01 -4.5303E-01
-4.5029E-01 -4.4837E-01 -4.4581E-01 -4.4390E-01 -4.3924E-01 -4.3202E-01
-3.0368E-01 -2.8445E-01 -2.5362E-01 -2.4151E-01 -2.1231E-01 -2.0919E-01
1.1421E-01
Non-SCF iterations; k pt # 3 k= -0.37500 0.12500 0.12500 band
residuals:
res: 2.58E-03 1.35E-03 3.73E-03 7.98E-03 5.18E-03 7.51E-03 1.26E-02
1.14E-02
res: 1.55E-03 3.55E-03 1.36E-03 7.13E-03 8.44E-03 8.75E-03 2.20E-03
6.92E-03
res: 1.27E-02 1.37E-02 1.60E-02
ene: -7.88E-01 -7.76E-01 -4.63E-01 -4.62E-01 -4.57E-01 -4.56E-01 -4.53E-01
-4.49E-01
ene: -4.47E-01 -4.46E-01 -4.43E-01 -4.32E-01 -2.94E-01 -2.67E-01 -2.51E-01
-2.32E-01
ene: -2.03E-01 -1.99E-01 6.62E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 27
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8753E-01 -7.7647E-01 -4.6300E-01 -4.6178E-01 -4.5713E-01 -4.5639E-01
-4.5317E-01 -4.4921E-01 -4.4737E-01 -4.4623E-01 -4.4268E-01 -4.3160E-01
-2.9393E-01 -2.6656E-01 -2.5150E-01 -2.3245E-01 -2.0263E-01 -1.9946E-01
6.6178E-02
Non-SCF iterations; k pt # 4 k= -0.12500 0.12500 0.12500 band
residuals:
res: 2.89E-03 1.13E-03 1.03E-03 1.42E-02 1.27E-02 1.24E-02 1.64E-02
1.57E-02
res: 7.18E-04 2.65E-04 3.54E-03 1.87E-04 2.83E-03 4.35E-02 1.56E-02
4.37E-02
res: 2.02E-02 2.19E-02 1.77E-02
ene: -7.99E-01 -7.81E-01 -4.66E-01 -4.66E-01 -4.64E-01 -4.63E-01 -4.62E-01
-4.48E-01
ene: -4.48E-01 -4.45E-01 -4.43E-01 -4.36E-01 -3.08E-01 -2.16E-01 -2.06E-01
-2.04E-01
ene: -1.85E-01 -1.84E-01 -1.63E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 28
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9897E-01 -7.8066E-01 -4.6641E-01 -4.6628E-01 -4.6393E-01 -4.6254E-01
-4.6239E-01 -4.4788E-01 -4.4753E-01 -4.4494E-01 -4.4335E-01 -4.3570E-01
-3.0811E-01 -2.1550E-01 -2.0576E-01 -2.0373E-01 -1.8506E-01 -1.8414E-01
-1.6338E-02
Non-SCF iterations; k pt # 5 k= 0.37500 0.37500 0.12500 band
residuals:
res: 1.73E-03 1.51E-03 3.46E-03 5.60E-03 2.90E-03 1.01E-02 5.75E-03
7.87E-03
res: 6.25E-03 4.21E-03 3.35E-03 2.26E-03 8.57E-03 1.41E-03 2.51E-03
3.86E-03
res: 6.05E-03 9.06E-03 1.58E-02
ene: -7.79E-01 -7.76E-01 -4.63E-01 -4.58E-01 -4.54E-01 -4.51E-01 -4.49E-01
-4.48E-01
ene: -4.47E-01 -4.45E-01 -4.34E-01 -4.32E-01 -2.97E-01 -2.87E-01 -2.70E-01
-2.36E-01
ene: -2.26E-01 -2.20E-01 1.56E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 29
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7869E-01 -7.7617E-01 -4.6309E-01 -4.5763E-01 -4.5444E-01 -4.5146E-01
-4.4856E-01 -4.4753E-01 -4.4679E-01 -4.4485E-01 -4.3411E-01 -4.3179E-01
-2.9671E-01 -2.8673E-01 -2.7028E-01 -2.3583E-01 -2.2550E-01 -2.2030E-01
1.5634E-01
Non-SCF iterations; k pt # 6 k= -0.37500 0.37500 0.12500 band
residuals:
res: 2.51E-03 1.36E-03 3.92E-03 7.25E-03 3.96E-03 6.40E-03 1.06E-02
1.24E-02
res: 1.76E-03 2.77E-03 8.59E-04 8.25E-03 1.23E-02 3.52E-04 5.68E-03
3.59E-03
res: 1.23E-02 1.28E-02 1.49E-02
ene: -7.85E-01 -7.76E-01 -4.63E-01 -4.62E-01 -4.56E-01 -4.55E-01 -4.51E-01
-4.50E-01
ene: -4.46E-01 -4.45E-01 -4.43E-01 -4.32E-01 -3.00E-01 -2.77E-01 -2.55E-01
-2.31E-01
ene: -2.04E-01 -2.00E-01 8.17E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 30
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8529E-01 -7.7599E-01 -4.6303E-01 -4.6158E-01 -4.5602E-01 -4.5456E-01
-4.5112E-01 -4.5005E-01 -4.4608E-01 -4.4456E-01 -4.4284E-01 -4.3179E-01
-2.9965E-01 -2.7724E-01 -2.5513E-01 -2.3099E-01 -2.0417E-01 -2.0026E-01
8.1658E-02
Non-SCF iterations; k pt # 7 k= 0.12500 0.12500 0.37500 band
residuals:
res: 2.69E-03 1.00E-03 5.21E-03 1.10E-02 1.00E-02 1.16E-02 1.32E-02
1.25E-02
res: 1.91E-03 8.48E-04 2.19E-03 1.66E-03 9.00E-03 2.07E-02 7.08E-03
1.12E-02
res: 1.16E-02 1.34E-02 1.49E-02
ene: -7.90E-01 -7.83E-01 -4.63E-01 -4.63E-01 -4.62E-01 -4.62E-01 -4.59E-01
-4.52E-01
ene: -4.46E-01 -4.46E-01 -4.44E-01 -4.41E-01 -2.76E-01 -2.50E-01 -2.21E-01
-2.10E-01
ene: -2.00E-01 -1.99E-01 4.84E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 31
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8975E-01 -7.8325E-01 -4.6346E-01 -4.6303E-01 -4.6187E-01 -4.6181E-01
-4.5866E-01 -4.5240E-01 -4.4604E-01 -4.4564E-01 -4.4426E-01 -4.4106E-01
-2.7634E-01 -2.4972E-01 -2.2108E-01 -2.1012E-01 -2.0014E-01 -1.9917E-01
4.8386E-02
Non-SCF iterations; k pt # 8 k= 0.37500 0.12500 0.37500 band
residuals:
res: 2.15E-03 1.23E-03 3.06E-03 5.26E-03 6.74E-03 9.13E-03 7.66E-03
9.64E-03
res: 5.59E-03 4.80E-03 3.86E-03 7.52E-03 3.23E-03 1.77E-03 5.11E-03
6.41E-03
res: 8.00E-03 1.11E-02 1.38E-02
ene: -7.80E-01 -7.77E-01 -4.61E-01 -4.59E-01 -4.58E-01 -4.55E-01 -4.50E-01
-4.49E-01
ene: -4.45E-01 -4.44E-01 -4.37E-01 -4.34E-01 -3.06E-01 -2.97E-01 -2.38E-01
-2.24E-01
ene: -2.21E-01 -2.08E-01 1.30E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 32
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7973E-01 -7.7723E-01 -4.6147E-01 -4.5921E-01 -4.5823E-01 -4.5521E-01
-4.4999E-01 -4.4881E-01 -4.4520E-01 -4.4449E-01 -4.3718E-01 -4.3413E-01
-3.0615E-01 -2.9728E-01 -2.3814E-01 -2.2365E-01 -2.2069E-01 -2.0759E-01
1.3005E-01
Non-SCF iterations; k pt # 9 k= -0.37500 0.12500 0.37500 band
residuals:
res: 2.44E-03 1.15E-03 4.19E-03 8.05E-03 8.42E-03 9.38E-03 9.75E-03
1.08E-02
res: 3.45E-03 2.25E-03 4.29E-03 4.14E-03 6.05E-03 1.26E-02 4.87E-03
7.91E-03
res: 1.13E-02 1.22E-02 1.48E-02
ene: -7.84E-01 -7.80E-01 -4.62E-01 -4.61E-01 -4.59E-01 -4.58E-01 -4.54E-01
-4.52E-01
ene: -4.45E-01 -4.45E-01 -4.43E-01 -4.38E-01 -2.89E-01 -2.76E-01 -2.30E-01
-2.24E-01
ene: -2.12E-01 -2.04E-01 8.98E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 33
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8411E-01 -7.7954E-01 -4.6159E-01 -4.6087E-01 -4.5901E-01 -4.5785E-01
-4.5374E-01 -4.5169E-01 -4.4549E-01 -4.4488E-01 -4.4254E-01 -4.3751E-01
-2.8935E-01 -2.7642E-01 -2.2959E-01 -2.2400E-01 -2.1197E-01 -2.0415E-01
8.9768E-02
Non-SCF iterations; k pt # 10 k= -0.12500 0.12500 0.37500 band
residuals:
res: 2.78E-03 2.59E-03 7.70E-03 1.40E-02 1.43E-02 1.65E-02 1.57E-02
6.59E-02
res: 1.24E-03 9.39E-04 1.50E-03 2.99E-03 1.83E-02 2.18E-02 1.36E-02
1.50E-02
res: 1.40E-02 6.83E-02 2.22E-02
ene: -7.91E-01 -7.86E-01 -4.64E-01 -4.63E-01 -4.61E-01 -4.55E-01 -4.51E-01
-4.47E-01
ene: -4.45E-01 -4.44E-01 -4.41E-01 -4.26E-01 -2.73E-01 -2.17E-01 -2.01E-01
-1.89E-01
ene: -1.81E-01 -1.05E-01 7.76E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 34
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9118E-01 -7.8593E-01 -4.6357E-01 -4.6269E-01 -4.6052E-01 -4.5514E-01
-4.5132E-01 -4.4708E-01 -4.4522E-01 -4.4400E-01 -4.4123E-01 -4.2551E-01
-2.7332E-01 -2.1714E-01 -2.0068E-01 -1.8940E-01 -1.8114E-01 -1.0543E-01
7.7601E-02
Non-SCF iterations; k pt # 11 k= 0.37500 0.37500 0.37500 band
residuals:
res: 1.42E-03 1.38E-03 5.41E-03 3.56E-03 5.23E-03 7.86E-03 8.06E-03
8.97E-03
res: 4.45E-03 3.25E-03 4.50E-03 4.96E-03 5.44E-03 3.09E-03 2.91E-03
3.47E-03
res: 7.02E-03 9.12E-03 1.12E-02
ene: -7.78E-01 -7.77E-01 -4.60E-01 -4.58E-01 -4.58E-01 -4.54E-01 -4.49E-01
-4.48E-01
ene: -4.46E-01 -4.46E-01 -4.33E-01 -4.32E-01 -3.02E-01 -2.98E-01 -2.58E-01
-2.39E-01
ene: -2.17E-01 -2.10E-01 1.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 35
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7770E-01 -7.7665E-01 -4.5990E-01 -4.5836E-01 -4.5763E-01 -4.5449E-01
-4.4871E-01 -4.4814E-01 -4.4635E-01 -4.4600E-01 -4.3292E-01 -4.3197E-01
-3.0171E-01 -2.9801E-01 -2.5792E-01 -2.3911E-01 -2.1660E-01 -2.1018E-01
1.7377E-01
Non-SCF iterations; k pt # 12 k= -0.37500 0.37500 0.37500 band
residuals:
res: 1.42E-03 1.80E-03 3.80E-03 6.52E-03 7.70E-03 8.14E-03 1.07E-02
1.05E-02
res: 3.29E-03 4.68E-03 6.09E-04 1.37E-02 3.88E-04 8.17E-03 5.74E-03
8.13E-03
res: 1.13E-02 1.19E-02 1.71E-02
ene: -7.82E-01 -7.78E-01 -4.62E-01 -4.60E-01 -4.59E-01 -4.57E-01 -4.50E-01
-4.50E-01
ene: -4.45E-01 -4.44E-01 -4.41E-01 -4.36E-01 -2.99E-01 -2.88E-01 -2.29E-01
-2.22E-01
ene: -2.09E-01 -2.07E-01 1.18E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 36
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8228E-01 -7.7835E-01 -4.6239E-01 -4.5954E-01 -4.5940E-01 -4.5656E-01
-4.5040E-01 -4.4991E-01 -4.4535E-01 -4.4406E-01 -4.4150E-01 -4.3617E-01
-2.9928E-01 -2.8794E-01 -2.2916E-01 -2.2190E-01 -2.0914E-01 -2.0706E-01
1.1830E-01
,Min el dens= 1.5572E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.1875
,Max el dens= 1.4811E+00 el/bohr^3 at reduced coord. 0.4667 0.7667 0.0208
ETOT 3 -155.59160742817 -1.112E+00 6.833E-02 9.582E+02 1.610E-02
7.207E-03
scprqt: <Vxc>= -4.1857933E-01 hartree
findmin : lambda_predict 5.9457E-01 etotal_predict -1.5560762150E+02
scfcge: actual 3-0-2 5.4438E-01 -1.555916074282E+02 5.2811E+02
scfcge: predict 5.9457E-01 suff. close => next line, ilinear= 0
scfcge:
scfcge: start 3-1-0 0.0000E+00 -1.555916074282E+02 5.2811E+02
ITER STEP NUMBER 4
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 4
Non-SCF iterations; k pt # 1 k= 0.12500 0.12500 0.12500 band
residuals:
res: 9.97E-03 8.77E-04 1.44E-03 1.32E-03 1.43E-03 7.58E-04 2.48E-03
3.56E-04
res: 2.98E-04 9.32E-04 9.20E-05 8.72E-04 1.63E-03 2.44E-03 6.96E-03
2.30E-03
res: 1.86E-03 1.26E-03 1.49E-02
ene: -5.98E-01 -5.63E-01 -2.41E-01 -2.34E-01 -2.29E-01 -2.29E-01 -2.21E-01
-2.19E-01
ene: -2.08E-01 -2.05E-01 -1.96E-01 -1.88E-01 -1.52E-01 -5.52E-02 -5.00E-02
-1.21E-02
ene: 3.41E-02 3.73E-02 1.38E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 37
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.9817E-01 -5.6304E-01 -2.4112E-01 -2.3371E-01 -2.2898E-01 -2.2854E-01
-2.2126E-01 -2.1934E-01 -2.0774E-01 -2.0461E-01 -1.9603E-01 -1.8757E-01
-1.5154E-01 -5.5247E-02 -5.0009E-02 -1.2070E-02 3.4133E-02 3.7304E-02
1.3813E-01
Non-SCF iterations; k pt # 2 k= 0.37500 0.12500 0.12500 band
residuals:
res: 5.55E-03 5.90E-04 1.55E-03 9.55E-04 1.27E-03 7.33E-04 1.22E-03
7.85E-04
res: 2.89E-04 5.89E-04 1.32E-03 8.24E-04 2.16E-03 5.39E-03 1.17E-03
1.02E-03
res: 2.73E-03 2.47E-03 1.31E-02
ene: -5.70E-01 -5.56E-01 -2.41E-01 -2.32E-01 -2.27E-01 -2.15E-01 -2.14E-01
-2.07E-01
ene: -2.04E-01 -1.99E-01 -1.93E-01 -1.83E-01 -1.53E-01 -1.25E-01 -8.89E-02
-6.94E-02
ene: -1.43E-02 -2.24E-03 2.20E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 38
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.6986E-01 -5.5616E-01 -2.4143E-01 -2.3164E-01 -2.2726E-01 -2.1506E-01
-2.1365E-01 -2.0740E-01 -2.0353E-01 -1.9889E-01 -1.9319E-01 -1.8252E-01
-1.5334E-01 -1.2502E-01 -8.8870E-02 -6.9403E-02 -1.4263E-02 -2.2421E-03
2.1997E-01
Non-SCF iterations; k pt # 3 k= -0.37500 0.12500 0.12500 band
residuals:
res: 7.98E-03 5.98E-04 1.32E-03 9.78E-04 1.52E-03 1.54E-03 1.51E-03
8.62E-04
res: 7.55E-04 5.85E-04 1.49E-04 7.04E-04 1.18E-03 7.15E-03 2.73E-03
1.39E-03
res: 2.19E-03 1.98E-03 1.40E-02
ene: -5.83E-01 -5.58E-01 -2.43E-01 -2.34E-01 -2.28E-01 -2.22E-01 -2.15E-01
-2.14E-01
ene: -2.08E-01 -2.01E-01 -1.95E-01 -1.82E-01 -1.41E-01 -1.04E-01 -7.92E-02
-5.03E-02
ene: 1.01E-02 1.68E-02 1.84E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 39
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.8343E-01 -5.5788E-01 -2.4276E-01 -2.3412E-01 -2.2750E-01 -2.2200E-01
-2.1530E-01 -2.1352E-01 -2.0831E-01 -2.0136E-01 -1.9527E-01 -1.8246E-01
-1.4073E-01 -1.0350E-01 -7.9246E-02 -5.0260E-02 1.0121E-02 1.6814E-02
1.8360E-01
Non-SCF iterations; k pt # 4 k= -0.12500 0.12500 0.12500 band
residuals:
res: 1.14E-02 8.78E-04 1.44E-03 9.42E-04 1.06E-03 9.36E-04 7.87E-04
2.06E-04
res: 1.33E-04 8.50E-04 8.18E-05 1.35E-03 1.46E-03 3.75E-03 1.30E-03
5.43E-03
res: 1.01E-03 9.87E-04 1.39E-02
ene: -6.08E-01 -5.67E-01 -2.38E-01 -2.33E-01 -2.32E-01 -2.30E-01 -2.27E-01
-2.23E-01
ene: -2.06E-01 -2.05E-01 -1.96E-01 -1.93E-01 -1.59E-01 -2.11E-02 -7.76E-03
6.53E-03
ene: 4.75E-02 5.10E-02 1.03E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 40
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.0789E-01 -5.6724E-01 -2.3838E-01 -2.3269E-01 -2.3198E-01 -2.2982E-01
-2.2651E-01 -2.2343E-01 -2.0612E-01 -2.0507E-01 -1.9633E-01 -1.9272E-01
-1.5851E-01 -2.1130E-02 -7.7640E-03 6.5288E-03 4.7478E-02 5.1010E-02
1.0340E-01
Non-SCF iterations; k pt # 5 k= 0.37500 0.37500 0.12500 band
residuals:
res: 2.63E-03 9.07E-04 1.65E-03 9.21E-04 8.05E-04 4.79E-04 8.93E-04
7.20E-04
res: 5.29E-04 6.12E-04 7.35E-04 7.68E-04 3.43E-03 6.76E-03 7.18E-04
1.52E-03
res: 1.79E-03 2.39E-03 1.51E-02
ene: -5.63E-01 -5.57E-01 -2.38E-01 -2.26E-01 -2.23E-01 -2.14E-01 -2.10E-01
-2.06E-01
ene: -2.04E-01 -2.02E-01 -1.86E-01 -1.85E-01 -1.46E-01 -1.28E-01 -1.27E-01
-5.65E-02
ene: -4.23E-02 -2.62E-02 2.80E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 41
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.6281E-01 -5.5732E-01 -2.3762E-01 -2.2649E-01 -2.2257E-01 -2.1359E-01
-2.0969E-01 -2.0620E-01 -2.0405E-01 -2.0150E-01 -1.8620E-01 -1.8533E-01
-1.4642E-01 -1.2849E-01 -1.2651E-01 -5.6541E-02 -4.2305E-02 -2.6150E-02
2.7971E-01
Non-SCF iterations; k pt # 6 k= -0.37500 0.37500 0.12500 band
residuals:
res: 7.17E-03 5.66E-04 1.49E-03 8.06E-04 2.07E-03 4.00E-04 1.65E-03
1.13E-03
res: 2.03E-04 1.51E-03 4.15E-05 7.39E-04 1.85E-03 5.24E-03 2.09E-03
4.92E-04
res: 3.08E-03 9.87E-04 1.28E-02
ene: -5.78E-01 -5.57E-01 -2.46E-01 -2.35E-01 -2.27E-01 -2.17E-01 -2.15E-01
-2.12E-01
ene: -2.05E-01 -2.00E-01 -1.95E-01 -1.82E-01 -1.48E-01 -1.20E-01 -8.51E-02
-4.49E-02
ene: 4.17E-03 1.85E-02 1.83E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 42
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7791E-01 -5.5684E-01 -2.4553E-01 -2.3457E-01 -2.2682E-01 -2.1705E-01
-2.1475E-01 -2.1162E-01 -2.0507E-01 -1.9994E-01 -1.9518E-01 -1.8226E-01
-1.4758E-01 -1.1962E-01 -8.5138E-02 -4.4867E-02 4.1708E-03 1.8486E-02
1.8328E-01
Non-SCF iterations; k pt # 7 k= 0.12500 0.12500 0.37500 band
residuals:
res: 8.74E-03 1.07E-03 9.78E-04 1.27E-03 1.51E-03 1.32E-03 2.16E-03
2.40E-03
res: 2.01E-04 3.98E-04 1.61E-04 7.09E-04 3.90E-03 8.15E-03 2.40E-03
2.01E-03
res: 2.06E-03 2.62E-03 1.43E-02
ene: -5.88E-01 -5.74E-01 -2.45E-01 -2.43E-01 -2.30E-01 -2.29E-01 -2.26E-01
-2.24E-01
ene: -2.02E-01 -2.02E-01 -1.98E-01 -1.95E-01 -1.03E-01 -6.82E-02 -3.01E-02
-3.89E-03
ene: 1.48E-02 1.79E-02 1.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 43
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.8841E-01 -5.7384E-01 -2.4488E-01 -2.4316E-01 -2.3009E-01 -2.2907E-01
-2.2586E-01 -2.2427E-01 -2.0193E-01 -2.0161E-01 -1.9813E-01 -1.9546E-01
-1.0334E-01 -6.8175E-02 -3.0125E-02 -3.8871E-03 1.4761E-02 1.7887E-02
1.6872E-01
Non-SCF iterations; k pt # 8 k= 0.37500 0.12500 0.37500 band
residuals:
res: 4.76E-03 6.70E-04 1.74E-03 1.35E-03 1.35E-03 6.30E-04 1.36E-03
1.13E-03
res: 2.82E-04 3.55E-04 1.62E-03 1.06E-03 2.41E-03 4.01E-03 1.88E-03
1.75E-03
res: 2.27E-03 9.99E-04 1.12E-02
ene: -5.65E-01 -5.60E-01 -2.45E-01 -2.43E-01 -2.24E-01 -2.18E-01 -2.15E-01
-2.14E-01
ene: -1.99E-01 -1.98E-01 -1.91E-01 -1.87E-01 -1.52E-01 -1.39E-01 -6.14E-02
-3.28E-02
ene: -2.61E-02 3.13E-03 2.01E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 44
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.6466E-01 -5.5972E-01 -2.4528E-01 -2.4255E-01 -2.2407E-01 -2.1769E-01
-2.1524E-01 -2.1442E-01 -1.9934E-01 -1.9763E-01 -1.9126E-01 -1.8661E-01
-1.5214E-01 -1.3874E-01 -6.1392E-02 -3.2803E-02 -2.6067E-02 3.1289E-03
2.0150E-01
Non-SCF iterations; k pt # 9 k= -0.37500 0.12500 0.37500 band
residuals:
res: 6.68E-03 1.04E-03 1.53E-03 1.13E-03 1.51E-03 1.04E-03 2.12E-03
1.85E-03
res: 2.82E-04 4.67E-04 9.14E-04 1.10E-03 2.89E-03 7.14E-03 2.03E-03
1.66E-03
res: 3.04E-03 1.23E-03 1.35E-02
ene: -5.75E-01 -5.65E-01 -2.46E-01 -2.43E-01 -2.26E-01 -2.24E-01 -2.22E-01
-2.18E-01
ene: -2.01E-01 -1.99E-01 -1.97E-01 -1.92E-01 -1.22E-01 -1.03E-01 -4.58E-02
-3.45E-02
ene: -1.03E-02 9.09E-03 1.93E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 45
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7544E-01 -5.6525E-01 -2.4630E-01 -2.4340E-01 -2.2640E-01 -2.2412E-01
-2.2176E-01 -2.1813E-01 -2.0112E-01 -1.9917E-01 -1.9663E-01 -1.9209E-01
-1.2151E-01 -1.0335E-01 -4.5848E-02 -3.4489E-02 -1.0343E-02 9.0880E-03
1.9254E-01
Non-SCF iterations; k pt # 10 k= -0.12500 0.12500 0.37500 band
residuals:
res: 1.66E-03 7.39E-03 1.31E-03 1.33E-03 2.58E-03 2.00E-03 2.72E-03
6.80E-04
res: 2.79E-04 2.72E-04 1.01E-03 6.63E-03 7.28E-03 1.67E-02 2.30E-03
1.80E-03
res: 3.23E-03 4.94E-03 1.29E-02
ene: -5.97E-01 -5.80E-01 -2.42E-01 -2.41E-01 -2.32E-01 -2.31E-01 -2.30E-01
-2.29E-01
ene: -2.02E-01 -2.02E-01 -1.98E-01 -1.97E-01 -1.04E-01 -4.85E-02 -1.99E-04
1.96E-02
ene: 2.78E-02 3.81E-02 1.85E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 46
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.9654E-01 -5.7973E-01 -2.4179E-01 -2.4098E-01 -2.3155E-01 -2.3124E-01
-2.2956E-01 -2.2897E-01 -2.0184E-01 -2.0179E-01 -1.9821E-01 -1.9721E-01
-1.0369E-01 -4.8531E-02 -1.9906E-04 1.9613E-02 2.7831E-02 3.8051E-02
1.8507E-01
Non-SCF iterations; k pt # 11 k= 0.37500 0.37500 0.37500 band
residuals:
res: 1.61E-03 1.32E-03 1.55E-03 1.20E-03 1.37E-03 7.41E-04 9.53E-04
9.85E-04
res: 5.14E-04 6.35E-04 7.51E-04 7.47E-04 4.78E-03 4.02E-03 2.08E-03
2.15E-03
res: 1.51E-03 9.94E-04 2.02E-02
ene: -5.60E-01 -5.58E-01 -2.38E-01 -2.34E-01 -2.29E-01 -2.20E-01 -2.11E-01
-2.10E-01
ene: -2.02E-01 -2.01E-01 -1.82E-01 -1.80E-01 -1.48E-01 -1.42E-01 -1.03E-01
-6.83E-02
ene: -1.58E-02 -2.25E-03 2.61E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 47
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.6024E-01 -5.5773E-01 -2.3769E-01 -2.3433E-01 -2.2864E-01 -2.2031E-01
-2.1076E-01 -2.1023E-01 -2.0212E-01 -2.0125E-01 -1.8180E-01 -1.8036E-01
-1.4823E-01 -1.4179E-01 -1.0277E-01 -6.8321E-02 -1.5800E-02 -2.2529E-03
2.6084E-01
Non-SCF iterations; k pt # 12 k= -0.37500 0.37500 0.37500 band
residuals:
res: 3.58E-03 2.63E-03 1.80E-03 1.93E-03 7.75E-04 5.46E-04 1.49E-03
1.62E-03
res: 1.89E-04 1.26E-04 1.75E-03 1.42E-03 2.52E-03 5.31E-03 2.94E-03
7.94E-04
res: 1.20E-03 1.38E-03 1.23E-02
ene: -5.71E-01 -5.62E-01 -2.48E-01 -2.45E-01 -2.23E-01 -2.20E-01 -2.18E-01
-2.17E-01
ene: -1.99E-01 -1.99E-01 -1.97E-01 -1.91E-01 -1.39E-01 -1.23E-01 -4.29E-02
-2.64E-02
ene: -4.40E-04 3.52E-03 1.87E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 48
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7077E-01 -5.6219E-01 -2.4799E-01 -2.4534E-01 -2.2294E-01 -2.1974E-01
-2.1844E-01 -2.1666E-01 -1.9883E-01 -1.9881E-01 -1.9697E-01 -1.9117E-01
-1.3906E-01 -1.2257E-01 -4.2890E-02 -2.6446E-02 -4.4010E-04 3.5232E-03
1.8661E-01
,Min el dens= 5.3542E-03 el/bohr^3 at reduced coord. 0.6667 0.3333 0.5000
,Max el dens= 1.3795E+00 el/bohr^3 at reduced coord. 0.4667 0.7667 0.0208
ETOT 4 -155.57973743390 1.187E-02 2.019E-02 7.730E+02 1.486E-02
7.650E-03
scprqt: <Vxc>= -4.5845279E-01 hartree
nlinear, ilinear 0 0
compute new search direction
scfcge: actual 4-1-off 1.0000E+00 -1.555797374339E+02 4.3424E+02, end=2
ITER STEP NUMBER 5
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 5
Non-SCF iterations; k pt # 1 k= 0.12500 0.12500 0.12500 band
residuals:
res: 5.25E-03 8.03E-04 1.40E-03 1.06E-03 9.92E-04 9.78E-04 8.50E-04
7.04E-04
res: 3.74E-05 4.23E-05 9.77E-06 4.10E-04 9.04E-04 1.17E-03 3.30E-03
1.41E-03
res: 1.34E-03 1.10E-03 4.84E-03
ene: -7.41E-01 -7.18E-01 -3.11E-01 -3.04E-01 -2.98E-01 -2.97E-01 -2.90E-01
-2.89E-01
ene: -2.59E-01 -2.56E-01 -2.47E-01 -2.44E-01 -2.27E-01 -1.60E-01 -1.50E-01
-1.33E-01
ene: -1.01E-01 -1.01E-01 3.46E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 49
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.4140E-01 -7.1776E-01 -3.1107E-01 -3.0381E-01 -2.9782E-01 -2.9672E-01
-2.8952E-01 -2.8882E-01 -2.5862E-01 -2.5597E-01 -2.4747E-01 -2.4387E-01
-2.2694E-01 -1.5977E-01 -1.4955E-01 -1.3290E-01 -1.0102E-01 -1.0066E-01
3.4556E-02
Non-SCF iterations; k pt # 2 k= 0.37500 0.12500 0.12500 band
residuals:
res: 3.58E-03 7.00E-04 9.51E-04 9.16E-04 9.33E-04 7.74E-04 5.77E-04
7.15E-04
res: 1.43E-04 1.26E-04 1.62E-04 5.81E-04 7.91E-04 1.70E-03 7.98E-04
8.01E-04
res: 1.60E-03 1.26E-03 4.80E-03
ene: -7.23E-01 -7.13E-01 -3.11E-01 -3.02E-01 -2.94E-01 -2.84E-01 -2.76E-01
-2.75E-01
ene: -2.56E-01 -2.52E-01 -2.46E-01 -2.40E-01 -2.32E-01 -2.12E-01 -1.91E-01
-1.75E-01
ene: -1.34E-01 -1.26E-01 1.37E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 50
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.2257E-01 -7.1318E-01 -3.1094E-01 -3.0231E-01 -2.9407E-01 -2.8395E-01
-2.7584E-01 -2.7465E-01 -2.5557E-01 -2.5192E-01 -2.4585E-01 -2.3984E-01
-2.3194E-01 -2.1184E-01 -1.9126E-01 -1.7505E-01 -1.3417E-01 -1.2647E-01
1.3658E-01
Non-SCF iterations; k pt # 3 k= -0.37500 0.12500 0.12500 band
residuals:
res: 4.54E-03 7.17E-04 1.40E-03 1.03E-03 9.75E-04 8.73E-04 5.65E-04
7.64E-04
res: 1.35E-04 9.36E-05 2.05E-05 6.03E-04 8.07E-04 1.46E-03 2.07E-03
9.08E-04
res: 1.27E-03 1.16E-03 4.91E-03
ene: -7.31E-01 -7.14E-01 -3.13E-01 -3.04E-01 -2.96E-01 -2.90E-01 -2.81E-01
-2.80E-01
ene: -2.60E-01 -2.54E-01 -2.47E-01 -2.41E-01 -2.24E-01 -1.93E-01 -1.74E-01
-1.63E-01
ene: -1.17E-01 -1.14E-01 8.64E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 51
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.3130E-01 -7.1434E-01 -3.1280E-01 -3.0370E-01 -2.9550E-01 -2.9020E-01
-2.8133E-01 -2.7989E-01 -2.5970E-01 -2.5376E-01 -2.4685E-01 -2.4127E-01
-2.2372E-01 -1.9324E-01 -1.7395E-01 -1.6277E-01 -1.1747E-01 -1.1431E-01
8.6444E-02
Non-SCF iterations; k pt # 4 k= -0.12500 0.12500 0.12500 band
residuals:
res: 5.59E-03 7.28E-04 1.25E-03 1.07E-03 1.11E-03 1.06E-03 9.00E-04
7.40E-04
res: 2.68E-05 8.40E-06 8.42E-06 2.39E-04 9.15E-04 2.78E-03 3.27E-03
9.71E-04
res: 1.13E-03 1.12E-03 4.40E-03
ene: -7.48E-01 -7.21E-01 -3.08E-01 -3.02E-01 -3.02E-01 -2.99E-01 -2.96E-01
-2.95E-01
ene: -2.57E-01 -2.56E-01 -2.48E-01 -2.46E-01 -2.29E-01 -1.34E-01 -1.22E-01
-1.17E-01
ene: -9.36E-02 -8.97E-02 -2.43E-03
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 52
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.4786E-01 -7.2057E-01 -3.0806E-01 -3.0218E-01 -3.0173E-01 -2.9867E-01
-2.9558E-01 -2.9524E-01 -2.5706E-01 -2.5602E-01 -2.4776E-01 -2.4629E-01
-2.2902E-01 -1.3441E-01 -1.2187E-01 -1.1715E-01 -9.3608E-02 -8.9717E-02
-2.4275E-03
Non-SCF iterations; k pt # 5 k= 0.37500 0.37500 0.12500 band
residuals:
res: 2.61E-03 8.94E-04 7.95E-04 9.64E-04 6.65E-04 6.06E-04 4.84E-04
5.95E-04
res: 2.14E-04 8.76E-05 9.72E-04 7.22E-04 1.26E-03 2.40E-03 5.77E-04
8.41E-04
res: 1.30E-03 1.18E-03 5.78E-03
ene: -7.18E-01 -7.14E-01 -3.05E-01 -2.95E-01 -2.91E-01 -2.83E-01 -2.72E-01
-2.71E-01
ene: -2.56E-01 -2.54E-01 -2.48E-01 -2.46E-01 -2.24E-01 -2.17E-01 -2.16E-01
-1.65E-01
ene: -1.53E-01 -1.42E-01 1.84E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 53
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.1780E-01 -7.1396E-01 -3.0471E-01 -2.9468E-01 -2.9146E-01 -2.8306E-01
-2.7185E-01 -2.7086E-01 -2.5644E-01 -2.5408E-01 -2.4791E-01 -2.4622E-01
-2.2449E-01 -2.1682E-01 -2.1648E-01 -1.6453E-01 -1.5329E-01 -1.4207E-01
1.8448E-01
Non-SCF iterations; k pt # 6 k= -0.37500 0.37500 0.12500 band
residuals:
res: 4.17E-03 7.47E-04 1.19E-03 9.06E-04 8.90E-04 8.28E-04 5.56E-04
6.87E-04
res: 1.87E-04 6.64E-05 3.72E-06 6.12E-04 6.73E-04 1.44E-03 1.41E-03
6.65E-04
res: 1.44E-03 9.77E-04 4.58E-03
ene: -7.28E-01 -7.14E-01 -3.16E-01 -3.05E-01 -2.94E-01 -2.85E-01 -2.79E-01
-2.77E-01
ene: -2.57E-01 -2.52E-01 -2.47E-01 -2.41E-01 -2.28E-01 -2.07E-01 -1.80E-01
-1.62E-01
ene: -1.21E-01 -1.15E-01 9.96E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 54
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.2783E-01 -7.1364E-01 -3.1560E-01 -3.0517E-01 -2.9402E-01 -2.8547E-01
-2.7931E-01 -2.7719E-01 -2.5728E-01 -2.5230E-01 -2.4671E-01 -2.4079E-01
-2.2832E-01 -2.0708E-01 -1.8033E-01 -1.6161E-01 -1.2120E-01 -1.1501E-01
9.9580E-02
Non-SCF iterations; k pt # 7 k= 0.12500 0.12500 0.37500 band
residuals:
res: 4.78E-03 1.31E-03 1.48E-03 9.11E-04 9.20E-04 9.57E-04 9.53E-04
9.08E-04
res: 8.43E-05 3.28E-05 2.50E-05 1.25E-04 1.92E-03 3.09E-03 1.01E-03
1.06E-03
res: 1.25E-03 1.24E-03 4.92E-03
ene: -7.35E-01 -7.25E-01 -3.15E-01 -3.13E-01 -2.98E-01 -2.98E-01 -2.93E-01
-2.92E-01
ene: -2.54E-01 -2.53E-01 -2.50E-01 -2.48E-01 -1.90E-01 -1.62E-01 -1.44E-01
-1.27E-01
ene: -1.16E-01 -1.12E-01 6.76E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 55
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.3459E-01 -7.2477E-01 -3.1482E-01 -3.1337E-01 -2.9785E-01 -2.9768E-01
-2.9349E-01 -2.9250E-01 -2.5364E-01 -2.5312E-01 -2.4967E-01 -2.4804E-01
-1.8963E-01 -1.6185E-01 -1.4399E-01 -1.2743E-01 -1.1555E-01 -1.1166E-01
6.7573E-02
Non-SCF iterations; k pt # 8 k= 0.37500 0.12500 0.37500 band
residuals:
res: 3.13E-03 6.31E-04 8.10E-04 8.03E-04 8.57E-04 8.06E-04 7.99E-04
7.50E-04
res: 9.51E-05 7.54E-05 3.36E-04 4.41E-04 6.09E-04 9.89E-04 1.03E-03
1.27E-03
res: 1.19E-03 9.20E-04 4.10E-03
ene: -7.20E-01 -7.16E-01 -3.16E-01 -3.13E-01 -2.91E-01 -2.86E-01 -2.81E-01
-2.81E-01
ene: -2.52E-01 -2.50E-01 -2.45E-01 -2.42E-01 -2.27E-01 -2.18E-01 -1.69E-01
-1.51E-01
ene: -1.44E-01 -1.27E-01 1.39E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 56
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.1951E-01 -7.1563E-01 -3.1567E-01 -3.1335E-01 -2.9093E-01 -2.8589E-01
-2.8135E-01 -2.8071E-01 -2.5166E-01 -2.5032E-01 -2.4534E-01 -2.4153E-01
-2.2652E-01 -2.1784E-01 -1.6891E-01 -1.5061E-01 -1.4404E-01 -1.2719E-01
1.3946E-01
Non-SCF iterations; k pt # 9 k= -0.37500 0.12500 0.37500 band
residuals:
res: 3.99E-03 9.55E-04 1.26E-03 9.60E-04 8.96E-04 8.67E-04 8.03E-04
8.43E-04
res: 1.32E-04 7.98E-05 8.58E-05 2.39E-04 1.32E-03 2.06E-03 9.95E-04
9.55E-04
res: 1.24E-03 1.07E-03 4.79E-03
ene: -7.26E-01 -7.19E-01 -3.17E-01 -3.14E-01 -2.94E-01 -2.92E-01 -2.88E-01
-2.85E-01
ene: -2.53E-01 -2.52E-01 -2.49E-01 -2.46E-01 -2.04E-01 -1.90E-01 -1.57E-01
-1.50E-01
ene: -1.31E-01 -1.22E-01 1.06E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 57
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.2618E-01 -7.1917E-01 -3.1666E-01 -3.1380E-01 -2.9407E-01 -2.9210E-01
-2.8753E-01 -2.8549E-01 -2.5330E-01 -2.5152E-01 -2.4870E-01 -2.4575E-01
-2.0354E-01 -1.8987E-01 -1.5699E-01 -1.5013E-01 -1.3053E-01 -1.2176E-01
1.0620E-01
Non-SCF iterations; k pt # 10 k= -0.12500 0.12500 0.37500 band
residuals:
res: 2.20E-03 4.33E-03 1.51E-03 1.59E-03 1.03E-03 1.02E-03 9.51E-04
9.59E-04
res: 2.71E-05 4.30E-05 1.74E-05 7.94E-05 2.22E-03 3.31E-03 1.73E-03
1.11E-03
res: 2.10E-03 1.25E-03 4.86E-03
ene: -7.40E-01 -7.29E-01 -3.12E-01 -3.11E-01 -3.01E-01 -3.00E-01 -2.98E-01
-2.98E-01
ene: -2.53E-01 -2.53E-01 -2.50E-01 -2.49E-01 -1.89E-01 -1.47E-01 -1.23E-01
-1.12E-01
ene: -1.05E-01 -9.90E-02 9.36E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 58
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.4007E-01 -7.2882E-01 -3.1193E-01 -3.1108E-01 -3.0077E-01 -2.9990E-01
-2.9809E-01 -2.9793E-01 -2.5336E-01 -2.5316E-01 -2.4969E-01 -2.4919E-01
-1.8933E-01 -1.4749E-01 -1.2271E-01 -1.1226E-01 -1.0547E-01 -9.8958E-02
9.3607E-02
Non-SCF iterations; k pt # 11 k= 0.37500 0.37500 0.37500 band
residuals:
res: 1.59E-03 1.79E-03 7.99E-04 7.73E-04 8.19E-04 7.48E-04 6.79E-04
6.10E-04
res: 1.65E-04 1.01E-04 6.33E-04 6.31E-04 7.47E-04 9.31E-04 9.76E-04
1.17E-03
res: 1.16E-03 1.03E-03 6.48E-03
ene: -7.16E-01 -7.15E-01 -3.07E-01 -3.05E-01 -2.96E-01 -2.89E-01 -2.77E-01
-2.77E-01
ene: -2.55E-01 -2.54E-01 -2.40E-01 -2.37E-01 -2.27E-01 -2.23E-01 -1.95E-01
-1.70E-01
ene: -1.41E-01 -1.32E-01 1.90E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 59
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.1620E-01 -7.1466E-01 -3.0717E-01 -3.0493E-01 -2.9577E-01 -2.8860E-01
-2.7657E-01 -2.7654E-01 -2.5508E-01 -2.5389E-01 -2.3963E-01 -2.3718E-01
-2.2746E-01 -2.2272E-01 -1.9531E-01 -1.6955E-01 -1.4129E-01 -1.3202E-01
1.8990E-01
Non-SCF iterations; k pt # 12 k= -0.37500 0.37500 0.37500 band
residuals:
res: 2.72E-03 1.40E-03 1.07E-03 7.93E-04 8.49E-04 8.88E-04 8.36E-04
7.67E-04
res: 6.95E-05 2.02E-04 1.92E-05 2.97E-04 9.10E-04 1.36E-03 1.27E-03
7.52E-04
res: 9.13E-04 9.81E-04 4.53E-03
ene: -7.23E-01 -7.18E-01 -3.19E-01 -3.16E-01 -2.90E-01 -2.87E-01 -2.84E-01
-2.84E-01
ene: -2.52E-01 -2.51E-01 -2.49E-01 -2.45E-01 -2.16E-01 -2.05E-01 -1.56E-01
-1.47E-01
ene: -1.28E-01 -1.25E-01 1.13E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 60
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.2326E-01 -7.1753E-01 -3.1924E-01 -3.1611E-01 -2.9046E-01 -2.8716E-01
-2.8447E-01 -2.8445E-01 -2.5174E-01 -2.5096E-01 -2.4877E-01 -2.4537E-01
-2.1592E-01 -2.0507E-01 -1.5568E-01 -1.4700E-01 -1.2792E-01 -1.2545E-01
1.1337E-01
,Min el dens= 3.3518E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.2083
,Max el dens= 1.3906E+00 el/bohr^3 at reduced coord. 0.4667 0.7667 0.0208
ETOT 5 -156.01942065157 -4.397E-01 6.481E-03 1.970E+01 7.657E-03
7.142E-06
scprqt: <Vxc>= -4.4099108E-01 hartree
findmin : lambda_predict 5.4880E-01 etotal_predict -1.5601955609E+02
scfcge: actual 5-1-1 5.3879E-01 -1.560194206516E+02 1.0811E+01
scfcge: predict 5.4880E-01 suff. close => next line, ilinear= 1
scfcge:
scfcge: start 5-2-0 0.0000E+00 -1.560194206516E+02 1.0811E+01
ITER STEP NUMBER 6
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 6
Non-SCF iterations; k pt # 1 k= 0.12500 0.12500 0.12500 band
residuals:
res: 6.06E-05 1.34E-05 1.48E-04 1.32E-04 1.35E-04 1.41E-04 1.35E-04
1.12E-04
res: 3.25E-06 2.83E-06 7.63E-07 3.60E-05 8.78E-05 1.30E-04 1.48E-04
1.44E-04
res: 1.42E-04 1.47E-04 1.14E-04
ene: -7.08E-01 -6.83E-01 -2.94E-01 -2.87E-01 -2.82E-01 -2.82E-01 -2.75E-01
-2.70E-01
ene: -2.50E-01 -2.48E-01 -2.39E-01 -2.34E-01 -2.12E-01 -1.37E-01 -1.28E-01
-1.07E-01
ene: -7.39E-02 -7.34E-02 5.75E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 61
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.0804E-01 -6.8329E-01 -2.9430E-01 -2.8704E-01 -2.8200E-01 -2.8164E-01
-2.7466E-01 -2.6977E-01 -2.5009E-01 -2.4756E-01 -2.3937E-01 -2.3417E-01
-2.1218E-01 -1.3655E-01 -1.2815E-01 -1.0743E-01 -7.3887E-02 -7.3377E-02
5.7478E-02
Non-SCF iterations; k pt # 2 k= 0.37500 0.12500 0.12500 band
residuals:
res: 3.88E-05 1.47E-05 1.32E-04 1.09E-04 1.33E-04 1.28E-04 1.19E-04
1.22E-04
res: 1.19E-05 9.26E-06 6.26E-06 4.35E-05 1.09E-04 1.27E-04 1.23E-04
1.29E-04
res: 1.35E-04 1.38E-04 8.62E-05
ene: -6.88E-01 -6.79E-01 -2.93E-01 -2.83E-01 -2.79E-01 -2.68E-01 -2.61E-01
-2.60E-01
ene: -2.47E-01 -2.43E-01 -2.38E-01 -2.30E-01 -2.15E-01 -1.93E-01 -1.67E-01
-1.51E-01
ene: -1.08E-01 -1.01E-01 1.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 62
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.8833E-01 -6.7851E-01 -2.9327E-01 -2.8286E-01 -2.7894E-01 -2.6759E-01
-2.6147E-01 -2.6015E-01 -2.4676E-01 -2.4340E-01 -2.3759E-01 -2.3025E-01
-2.1497E-01 -1.9346E-01 -1.6731E-01 -1.5140E-01 -1.0831E-01 -1.0060E-01
1.5796E-01
Non-SCF iterations; k pt # 3 k= -0.37500 0.12500 0.12500 band
residuals:
res: 5.05E-05 1.48E-05 1.41E-04 1.30E-04 1.36E-04 1.32E-04 1.28E-04
1.18E-04
res: 6.59E-06 5.65E-06 9.57E-07 5.82E-05 1.09E-04 1.26E-04 1.41E-04
1.29E-04
res: 1.41E-04 1.40E-04 9.92E-05
ene: -6.97E-01 -6.80E-01 -2.95E-01 -2.87E-01 -2.80E-01 -2.75E-01 -2.67E-01
-2.63E-01
ene: -2.51E-01 -2.45E-01 -2.39E-01 -2.31E-01 -2.07E-01 -1.73E-01 -1.54E-01
-1.38E-01
ene: -9.12E-02 -8.75E-02 1.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 63
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.9747E-01 -6.7972E-01 -2.9490E-01 -2.8659E-01 -2.8007E-01 -2.7467E-01
-2.6656E-01 -2.6332E-01 -2.5098E-01 -2.4530E-01 -2.3878E-01 -2.3059E-01
-2.0656E-01 -1.7322E-01 -1.5362E-01 -1.3751E-01 -9.1176E-02 -8.7454E-02
1.0912E-01
Non-SCF iterations; k pt # 4 k= -0.12500 0.12500 0.12500 band
residuals:
res: 6.60E-05 1.20E-05 1.48E-04 1.49E-04 1.18E-04 1.43E-04 1.27E-04
1.39E-04
res: 2.35E-06 1.21E-06 6.99E-07 1.40E-05 7.51E-05 1.38E-04 1.39E-04
1.53E-04
res: 1.45E-04 1.50E-04 1.02E-04
ene: -7.15E-01 -6.86E-01 -2.92E-01 -2.87E-01 -2.85E-01 -2.83E-01 -2.80E-01
-2.76E-01
ene: -2.49E-01 -2.48E-01 -2.40E-01 -2.38E-01 -2.16E-01 -1.10E-01 -9.53E-02
-9.39E-02
ene: -6.58E-02 -6.24E-02 2.02E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 64
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.1478E-01 -6.8623E-01 -2.9201E-01 -2.8690E-01 -2.8477E-01 -2.8291E-01
-2.8023E-01 -2.7573E-01 -2.4862E-01 -2.4766E-01 -2.3964E-01 -2.3753E-01
-2.1575E-01 -1.0971E-01 -9.5306E-02 -9.3913E-02 -6.5834E-02 -6.2411E-02
2.0203E-02
Non-SCF iterations; k pt # 5 k= 0.37500 0.37500 0.12500 band
residuals:
res: 2.82E-05 1.48E-05 1.26E-04 1.35E-04 1.20E-04 1.18E-04 1.35E-04
1.14E-04
res: 1.07E-05 9.14E-06 7.05E-05 6.91E-05 1.16E-04 1.19E-04 1.32E-04
1.33E-04
res: 1.25E-04 1.35E-04 6.27E-04
ene: -6.83E-01 -6.79E-01 -2.89E-01 -2.78E-01 -2.74E-01 -2.64E-01 -2.57E-01
-2.57E-01
ene: -2.48E-01 -2.46E-01 -2.37E-01 -2.35E-01 -2.09E-01 -1.98E-01 -1.97E-01
-1.41E-01
ene: -1.28E-01 -1.17E-01 2.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 65
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.8335E-01 -6.7933E-01 -2.8875E-01 -2.7843E-01 -2.7375E-01 -2.6447E-01
-2.5710E-01 -2.5691E-01 -2.4762E-01 -2.4559E-01 -2.3658E-01 -2.3479E-01
-2.0854E-01 -1.9811E-01 -1.9672E-01 -1.4056E-01 -1.2846E-01 -1.1720E-01
2.0536E-01
Non-SCF iterations; k pt # 6 k= -0.37500 0.37500 0.12500 band
residuals:
res: 4.66E-05 1.35E-05 1.34E-04 1.17E-04 1.37E-04 1.30E-04 1.28E-04
1.16E-04
res: 1.59E-05 3.85E-06 4.15E-07 6.29E-05 1.08E-04 1.24E-04 1.35E-04
1.28E-04
res: 1.39E-04 1.39E-04 8.79E-05
ene: -6.94E-01 -6.79E-01 -2.97E-01 -2.87E-01 -2.79E-01 -2.69E-01 -2.65E-01
-2.62E-01
ene: -2.48E-01 -2.44E-01 -2.39E-01 -2.30E-01 -2.11E-01 -1.88E-01 -1.59E-01
-1.36E-01
ene: -9.50E-02 -8.78E-02 1.21E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 66
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.9385E-01 -6.7900E-01 -2.9742E-01 -2.8672E-01 -2.7924E-01 -2.6936E-01
-2.6477E-01 -2.6226E-01 -2.4823E-01 -2.4400E-01 -2.3867E-01 -2.3017E-01
-2.1113E-01 -1.8821E-01 -1.5932E-01 -1.3580E-01 -9.5027E-02 -8.7762E-02
1.2101E-01
Non-SCF iterations; k pt # 7 k= 0.12500 0.12500 0.37500 band
residuals:
res: 5.43E-05 1.52E-05 1.45E-04 1.12E-04 1.40E-04 1.37E-04 1.28E-04
1.37E-04
res: 5.53E-06 1.93E-06 1.38E-06 7.06E-06 1.18E-04 1.48E-04 1.32E-04
1.39E-04
res: 1.38E-04 1.43E-04 1.04E-04
ene: -7.01E-01 -6.91E-01 -2.97E-01 -2.95E-01 -2.83E-01 -2.82E-01 -2.78E-01
-2.78E-01
ene: -2.45E-01 -2.45E-01 -2.41E-01 -2.40E-01 -1.72E-01 -1.42E-01 -1.19E-01
-1.02E-01
ene: -8.86E-02 -8.53E-02 9.05E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 67
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.0092E-01 -6.9065E-01 -2.9718E-01 -2.9487E-01 -2.8256E-01 -2.8249E-01
-2.7815E-01 -2.7754E-01 -2.4516E-01 -2.4481E-01 -2.4148E-01 -2.3957E-01
-1.7173E-01 -1.4227E-01 -1.1903E-01 -1.0153E-01 -8.8613E-02 -8.5311E-02
9.0518E-02
Non-SCF iterations; k pt # 8 k= 0.37500 0.12500 0.37500 band
residuals:
res: 3.62E-05 1.14E-05 1.10E-04 1.06E-04 1.30E-04 1.29E-04 1.28E-04
1.26E-04
res: 8.15E-06 5.24E-06 1.45E-05 1.65E-05 9.99E-05 1.10E-04 1.28E-04
1.29E-04
res: 1.36E-04 1.34E-04 6.68E-05
ene: -6.85E-01 -6.81E-01 -2.97E-01 -2.94E-01 -2.76E-01 -2.70E-01 -2.67E-01
-2.66E-01
ene: -2.43E-01 -2.42E-01 -2.37E-01 -2.33E-01 -2.11E-01 -2.01E-01 -1.45E-01
-1.25E-01
ene: -1.19E-01 -1.00E-01 1.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 68
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.8514E-01 -6.8105E-01 -2.9674E-01 -2.9370E-01 -2.7579E-01 -2.6963E-01
-2.6672E-01 -2.6591E-01 -2.4323E-01 -2.4199E-01 -2.3671E-01 -2.3277E-01
-2.1105E-01 -2.0130E-01 -1.4476E-01 -1.2457E-01 -1.1869E-01 -9.9964E-02
1.5787E-01
Non-SCF iterations; k pt # 9 k= -0.37500 0.12500 0.37500 band
residuals:
res: 4.54E-05 1.34E-05 1.31E-04 1.11E-04 1.36E-04 1.34E-04 1.23E-04
1.30E-04
res: 9.74E-06 4.05E-06 3.29E-06 1.33E-05 1.13E-04 1.36E-04 1.27E-04
1.31E-04
res: 1.38E-04 1.37E-04 1.19E-04
ene: -6.92E-01 -6.85E-01 -2.98E-01 -2.95E-01 -2.79E-01 -2.76E-01 -2.73E-01
-2.71E-01
ene: -2.45E-01 -2.43E-01 -2.40E-01 -2.37E-01 -1.86E-01 -1.72E-01 -1.32E-01
-1.25E-01
ene: -1.05E-01 -9.46E-02 1.28E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 69
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.9214E-01 -6.8477E-01 -2.9806E-01 -2.9490E-01 -2.7876E-01 -2.7644E-01
-2.7293E-01 -2.7081E-01 -2.4469E-01 -2.4320E-01 -2.4048E-01 -2.3701E-01
-1.8647E-01 -1.7183E-01 -1.3216E-01 -1.2477E-01 -1.0519E-01 -9.4604E-02
1.2761E-01
Non-SCF iterations; k pt # 10 k= -0.12500 0.12500 0.37500 band
residuals:
res: 2.02E-05 4.83E-05 1.33E-04 1.25E-04 1.46E-04 1.40E-04 1.35E-04
1.42E-04
res: 3.16E-06 2.35E-06 1.27E-06 4.55E-06 1.33E-04 1.44E-04 1.42E-04
1.47E-04
res: 2.54E-04 1.61E-04 1.20E-04
ene: -7.07E-01 -6.95E-01 -2.95E-01 -2.93E-01 -2.86E-01 -2.85E-01 -2.83E-01
-2.83E-01
ene: -2.45E-01 -2.45E-01 -2.42E-01 -2.41E-01 -1.71E-01 -1.27E-01 -9.70E-02
-8.55E-02
ene: -7.91E-02 -7.19E-02 1.16E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 70
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.0671E-01 -6.9489E-01 -2.9466E-01 -2.9317E-01 -2.8558E-01 -2.8464E-01
-2.8285E-01 -2.8253E-01 -2.4499E-01 -2.4487E-01 -2.4150E-01 -2.4089E-01
-1.7146E-01 -1.2727E-01 -9.7033E-02 -8.5522E-02 -7.9106E-02 -7.1927E-02
1.1576E-01
Non-SCF iterations; k pt # 11 k= 0.37500 0.37500 0.37500 band
residuals:
res: 2.55E-05 1.60E-05 1.19E-04 1.12E-04 1.26E-04 1.24E-04 1.30E-04
1.36E-04
res: 9.96E-06 6.46E-06 4.30E-05 2.98E-05 1.03E-04 1.09E-04 1.24E-04
1.32E-04
res: 1.31E-04 1.33E-04 5.06E-04
ene: -6.82E-01 -6.80E-01 -2.89E-01 -2.86E-01 -2.80E-01 -2.72E-01 -2.62E-01
-2.61E-01
ene: -2.46E-01 -2.45E-01 -2.30E-01 -2.28E-01 -2.11E-01 -2.06E-01 -1.74E-01
-1.47E-01
ene: -1.14E-01 -1.05E-01 2.06E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 71
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.8179E-01 -6.8012E-01 -2.8897E-01 -2.8603E-01 -2.7987E-01 -2.7201E-01
-2.6151E-01 -2.6139E-01 -2.4643E-01 -2.4544E-01 -2.3010E-01 -2.2816E-01
-2.1148E-01 -2.0620E-01 -1.7432E-01 -1.4660E-01 -1.1436E-01 -1.0465E-01
2.0621E-01
Non-SCF iterations; k pt # 12 k= -0.37500 0.37500 0.37500 band
residuals:
res: 4.14E-05 1.42E-05 1.21E-04 1.06E-04 1.36E-04 1.27E-04 1.27E-04
1.32E-04
res: 1.69E-05 2.41E-06 8.99E-07 1.60E-05 1.05E-04 1.24E-04 1.31E-04
1.32E-04
res: 1.36E-04 1.38E-04 3.89E-04
ene: -6.89E-01 -6.83E-01 -3.00E-01 -2.97E-01 -2.76E-01 -2.72E-01 -2.70E-01
-2.69E-01
ene: -2.43E-01 -2.43E-01 -2.41E-01 -2.37E-01 -2.00E-01 -1.88E-01 -1.31E-01
-1.21E-01
ene: -1.01E-01 -9.86E-02 1.31E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 72
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.8929E-01 -6.8312E-01 -3.0034E-01 -2.9676E-01 -2.7564E-01 -2.7156E-01
-2.6970E-01 -2.6931E-01 -2.4299E-01 -2.4275E-01 -2.4066E-01 -2.3658E-01
-2.0005E-01 -1.8782E-01 -1.3093E-01 -1.2096E-01 -1.0126E-01 -9.8573E-02
1.3076E-01
,Min el dens= 3.6553E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.2083
,Max el dens= 1.3995E+00 el/bohr^3 at reduced coord. 0.4667 0.7667 0.0208
ETOT 6 -156.02352797100 -4.107E-03 6.271E-04 4.225E+00 1.184E-03
1.177E-03
scprqt: <Vxc>= -4.4262544E-01 hartree
nlinear, ilinear 1 1
compute new search direction
energy CG update : after 2D interpolation,
computation in the next plane
scfcge: actual 6-2-off 7.3402E-01 -1.560235279710E+02 2.3498E+00, end=4
scfcge:
ITER STEP NUMBER 7
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 7
Non-SCF iterations; k pt # 1 k= 0.12500 0.12500 0.12500 band
residuals:
res: 1.24E-05 3.66E-06 1.89E-05 1.83E-05 1.61E-05 1.70E-05 1.57E-05
1.53E-05
res: 3.10E-07 2.58E-07 4.58E-08 4.71E-06 1.64E-05 1.80E-05 2.10E-05
1.83E-05
res: 1.92E-05 1.74E-05 1.33E-05
ene: -7.14E-01 -6.90E-01 -2.94E-01 -2.87E-01 -2.81E-01 -2.80E-01 -2.73E-01
-2.70E-01
ene: -2.47E-01 -2.44E-01 -2.36E-01 -2.31E-01 -2.12E-01 -1.40E-01 -1.31E-01
-1.11E-01
ene: -7.85E-02 -7.82E-02 5.28E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 73
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.1442E-01 -6.9013E-01 -2.9398E-01 -2.8659E-01 -2.8119E-01 -2.8045E-01
-2.7345E-01 -2.7026E-01 -2.4689E-01 -2.4433E-01 -2.3601E-01 -2.3137E-01
-2.1171E-01 -1.3954E-01 -1.3071E-01 -1.1130E-01 -7.8466E-02 -7.8161E-02
5.2800E-02
Non-SCF iterations; k pt # 2 k= 0.37500 0.12500 0.12500 band
residuals:
res: 1.01E-05 3.67E-06 1.83E-05 1.59E-05 1.58E-05 1.63E-05 1.15E-05
1.32E-05
res: 1.37E-06 8.10E-07 8.66E-07 4.87E-06 1.56E-05 1.96E-05 1.46E-05
1.57E-05
res: 1.73E-05 1.79E-05 3.33E-05
ene: -6.95E-01 -6.85E-01 -2.93E-01 -2.84E-01 -2.78E-01 -2.67E-01 -2.60E-01
-2.59E-01
ene: -2.44E-01 -2.40E-01 -2.34E-01 -2.27E-01 -2.15E-01 -1.95E-01 -1.70E-01
-1.55E-01
ene: -1.12E-01 -1.05E-01 1.54E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 74
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.9507E-01 -6.8543E-01 -2.9326E-01 -2.8356E-01 -2.7790E-01 -2.6702E-01
-2.5996E-01 -2.5878E-01 -2.4367E-01 -2.4018E-01 -2.3431E-01 -2.2748E-01
-2.1515E-01 -1.9450E-01 -1.7039E-01 -1.5459E-01 -1.1237E-01 -1.0469E-01
1.5446E-01
Non-SCF iterations; k pt # 3 k= -0.37500 0.12500 0.12500 band
residuals:
res: 1.14E-05 3.73E-06 1.83E-05 1.78E-05 1.63E-05 1.57E-05 1.45E-05
1.36E-05
res: 8.41E-07 5.41E-07 9.66E-08 6.55E-06 1.67E-05 1.85E-05 2.06E-05
1.58E-05
res: 1.82E-05 1.74E-05 1.55E-05
ene: -7.04E-01 -6.87E-01 -2.95E-01 -2.86E-01 -2.79E-01 -2.74E-01 -2.65E-01
-2.63E-01
ene: -2.48E-01 -2.42E-01 -2.35E-01 -2.28E-01 -2.07E-01 -1.75E-01 -1.56E-01
-1.41E-01
ene: -9.55E-02 -9.19E-02 1.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 75
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.0404E-01 -6.8663E-01 -2.9508E-01 -2.8636E-01 -2.7908E-01 -2.7372E-01
-2.6530E-01 -2.6265E-01 -2.4786E-01 -2.4207E-01 -2.3542E-01 -2.2808E-01
-2.0705E-01 -1.7508E-01 -1.5553E-01 -1.4118E-01 -9.5472E-02 -9.1903E-02
1.0467E-01
Non-SCF iterations; k pt # 4 k= -0.12500 0.12500 0.12500 band
residuals:
res: 1.28E-05 3.33E-06 1.89E-05 1.84E-05 1.76E-05 1.72E-05 1.65E-05
1.39E-05
res: 2.38E-07 6.21E-08 2.57E-08 2.21E-06 1.45E-05 2.00E-05 1.69E-05
2.09E-05
res: 1.82E-05 1.88E-05 1.33E-05
ene: -7.21E-01 -6.93E-01 -2.91E-01 -2.86E-01 -2.84E-01 -2.82E-01 -2.79E-01
-2.77E-01
ene: -2.45E-01 -2.44E-01 -2.36E-01 -2.34E-01 -2.15E-01 -1.13E-01 -9.96E-02
-9.73E-02
ene: -7.07E-02 -6.72E-02 1.57E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 76
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.2105E-01 -6.9302E-01 -2.9132E-01 -2.8587E-01 -2.8406E-01 -2.8201E-01
-2.7910E-01 -2.7700E-01 -2.4538E-01 -2.4439E-01 -2.3628E-01 -2.3442E-01
-2.1457E-01 -1.1338E-01 -9.9643E-02 -9.7318E-02 -7.0734E-02 -6.7239E-02
1.5654E-02
Non-SCF iterations; k pt # 5 k= 0.37500 0.37500 0.12500 band
residuals:
res: 8.18E-06 3.78E-06 1.67E-05 1.69E-05 1.64E-05 1.68E-05 1.28E-05
9.60E-06
res: 1.38E-06 7.32E-07 1.01E-05 8.61E-06 1.73E-05 2.11E-05 1.47E-05
1.65E-05
res: 1.65E-05 1.76E-05 9.88E-05
ene: -6.90E-01 -6.86E-01 -2.88E-01 -2.78E-01 -2.74E-01 -2.65E-01 -2.56E-01
-2.55E-01
ene: -2.45E-01 -2.42E-01 -2.34E-01 -2.33E-01 -2.08E-01 -1.99E-01 -1.99E-01
-1.44E-01
ene: -1.32E-01 -1.21E-01 2.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 77
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.9019E-01 -6.8624E-01 -2.8811E-01 -2.7775E-01 -2.7352E-01 -2.6495E-01
-2.5562E-01 -2.5519E-01 -2.4454E-01 -2.4239E-01 -2.3439E-01 -2.3261E-01
-2.0835E-01 -1.9908E-01 -1.9901E-01 -1.4378E-01 -1.3215E-01 -1.2084E-01
2.0154E-01
Non-SCF iterations; k pt # 6 k= -0.37500 0.37500 0.12500 band
residuals:
res: 1.11E-05 3.54E-06 1.79E-05 1.59E-05 1.64E-05 1.63E-05 1.43E-05
1.15E-05
res: 1.96E-06 3.53E-07 2.45E-08 6.24E-06 1.58E-05 1.89E-05 1.94E-05
1.44E-05
res: 1.82E-05 1.68E-05 1.89E-05
ene: -7.00E-01 -6.86E-01 -2.98E-01 -2.87E-01 -2.78E-01 -2.69E-01 -2.63E-01
-2.61E-01
ene: -2.45E-01 -2.41E-01 -2.35E-01 -2.28E-01 -2.12E-01 -1.90E-01 -1.61E-01
-1.40E-01
ene: -9.92E-02 -9.24E-02 1.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 78
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.0049E-01 -6.8592E-01 -2.9770E-01 -2.8700E-01 -2.7802E-01 -2.6866E-01
-2.6343E-01 -2.6093E-01 -2.4525E-01 -2.4073E-01 -2.3530E-01 -2.2763E-01
-2.1156E-01 -1.8964E-01 -1.6128E-01 -1.3975E-01 -9.9232E-02 -9.2372E-02
1.1714E-01
Non-SCF iterations; k pt # 7 k= 0.12500 0.12500 0.37500 band
residuals:
res: 1.16E-05 3.98E-06 1.84E-05 1.63E-05 1.67E-05 1.70E-05 1.57E-05
1.62E-05
res: 6.03E-07 1.97E-07 1.08E-07 1.15E-06 2.02E-05 2.20E-05 1.79E-05
1.75E-05
res: 1.77E-05 1.84E-05 1.46E-05
ene: -7.07E-01 -6.97E-01 -2.97E-01 -2.95E-01 -2.81E-01 -2.81E-01 -2.77E-01
-2.76E-01
ene: -2.42E-01 -2.42E-01 -2.38E-01 -2.36E-01 -1.73E-01 -1.44E-01 -1.23E-01
-1.06E-01
ene: -9.31E-02 -8.97E-02 8.58E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 79
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.0743E-01 -6.9735E-01 -2.9718E-01 -2.9522E-01 -2.8149E-01 -2.8145E-01
-2.7716E-01 -2.7638E-01 -2.4193E-01 -2.4153E-01 -2.3815E-01 -2.3634E-01
-1.7255E-01 -1.4395E-01 -1.2269E-01 -1.0561E-01 -9.3074E-02 -8.9670E-02
8.5800E-02
Non-SCF iterations; k pt # 8 k= 0.37500 0.12500 0.37500 band
residuals:
res: 9.50E-06 3.24E-06 1.62E-05 1.48E-05 1.55E-05 1.66E-05 1.40E-05
1.44E-05
res: 7.51E-07 4.85E-07 1.95E-06 2.96E-06 1.51E-05 1.74E-05 1.60E-05
1.59E-05
res: 1.73E-05 1.59E-05 1.94E-05
ene: -6.92E-01 -6.88E-01 -2.97E-01 -2.94E-01 -2.75E-01 -2.69E-01 -2.65E-01
-2.65E-01
ene: -2.40E-01 -2.39E-01 -2.34E-01 -2.30E-01 -2.11E-01 -2.01E-01 -1.48E-01
-1.29E-01
ene: -1.23E-01 -1.04E-01 1.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 80
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.9194E-01 -6.8794E-01 -2.9720E-01 -2.9445E-01 -2.7473E-01 -2.6905E-01
-2.6542E-01 -2.6472E-01 -2.4001E-01 -2.3872E-01 -2.3360E-01 -2.2977E-01
-2.1067E-01 -2.0145E-01 -1.4812E-01 -1.2856E-01 -1.2252E-01 -1.0443E-01
1.5507E-01
Non-SCF iterations; k pt # 9 k= -0.37500 0.12500 0.37500 band
residuals:
res: 1.06E-05 3.66E-06 1.70E-05 1.60E-05 1.64E-05 1.64E-05 1.40E-05
1.49E-05
res: 1.05E-06 4.06E-07 3.81E-07 2.14E-06 1.82E-05 2.08E-05 1.65E-05
1.62E-05
res: 1.84E-05 1.66E-05 2.09E-05
ene: -6.99E-01 -6.92E-01 -2.98E-01 -2.95E-01 -2.78E-01 -2.76E-01 -2.72E-01
-2.70E-01
ene: -2.42E-01 -2.40E-01 -2.37E-01 -2.34E-01 -1.87E-01 -1.73E-01 -1.36E-01
-1.29E-01
ene: -1.09E-01 -9.91E-02 1.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 81
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.9881E-01 -6.9158E-01 -2.9848E-01 -2.9540E-01 -2.7774E-01 -2.7557E-01
-2.7165E-01 -2.6955E-01 -2.4151E-01 -2.3993E-01 -2.3718E-01 -2.3391E-01
-1.8683E-01 -1.7270E-01 -1.3569E-01 -1.2861E-01 -1.0912E-01 -9.9083E-02
1.2341E-01
Non-SCF iterations; k pt # 10 k= -0.12500 0.12500 0.37500 band
residuals:
res: 4.61E-06 1.10E-05 1.67E-05 1.83E-05 1.78E-05 1.74E-05 1.70E-05
1.66E-05
res: 3.72E-07 2.47E-07 1.15E-07 7.26E-07 2.10E-05 3.00E-05 1.95E-05
1.92E-05
res: 2.69E-05 2.05E-05 3.14E-03
ene: -7.13E-01 -7.02E-01 -2.94E-01 -2.93E-01 -2.85E-01 -2.84E-01 -2.82E-01
-2.82E-01
ene: -2.42E-01 -2.42E-01 -2.38E-01 -2.38E-01 -1.72E-01 -1.30E-01 -1.01E-01
-9.00E-02
ene: -8.37E-02 -7.66E-02 9.47E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 82
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.1312E-01 -7.0150E-01 -2.9440E-01 -2.9340E-01 -2.8452E-01 -2.8360E-01
-2.8175E-01 -2.8164E-01 -2.4172E-01 -2.4157E-01 -2.3816E-01 -2.3759E-01
-1.7230E-01 -1.2954E-01 -1.0108E-01 -8.9994E-02 -8.3657E-02 -7.6607E-02
9.4711E-02
Non-SCF iterations; k pt # 11 k= 0.37500 0.37500 0.37500 band
residuals:
res: 7.81E-06 3.39E-06 1.71E-05 1.54E-05 1.56E-05 1.64E-05 1.37E-05
1.52E-05
res: 1.31E-06 7.59E-07 4.73E-06 3.83E-06 1.53E-05 1.70E-05 1.66E-05
1.76E-05
res: 1.52E-05 1.54E-05 1.83E-04
ene: -6.89E-01 -6.87E-01 -2.89E-01 -2.86E-01 -2.79E-01 -2.72E-01 -2.60E-01
-2.60E-01
ene: -2.43E-01 -2.42E-01 -2.27E-01 -2.25E-01 -2.11E-01 -2.06E-01 -1.77E-01
-1.50E-01
ene: -1.19E-01 -1.09E-01 2.03E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 83
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.8866E-01 -6.8702E-01 -2.8906E-01 -2.8635E-01 -2.7916E-01 -2.7163E-01
-2.6030E-01 -2.6022E-01 -2.4332E-01 -2.4224E-01 -2.2729E-01 -2.2523E-01
-2.1136E-01 -2.0635E-01 -1.7668E-01 -1.4965E-01 -1.1866E-01 -1.0914E-01
2.0254E-01
Non-SCF iterations; k pt # 12 k= -0.37500 0.37500 0.37500 band
residuals:
res: 1.02E-05 3.36E-06 1.58E-05 1.50E-05 1.60E-05 1.60E-05 1.53E-05
1.46E-05
res: 1.66E-06 1.68E-07 3.94E-08 2.58E-06 1.69E-05 1.90E-05 1.71E-05
1.56E-05
res: 1.66E-05 1.68E-05 8.74E-05
ene: -6.96E-01 -6.90E-01 -3.01E-01 -2.97E-01 -2.74E-01 -2.71E-01 -2.68E-01
-2.68E-01
ene: -2.40E-01 -2.39E-01 -2.37E-01 -2.34E-01 -2.00E-01 -1.88E-01 -1.34E-01
-1.25E-01
ene: -1.06E-01 -1.03E-01 1.27E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 84
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.9602E-01 -6.8996E-01 -3.0089E-01 -2.9742E-01 -2.7443E-01 -2.7073E-01
-2.6845E-01 -2.6824E-01 -2.3990E-01 -2.3944E-01 -2.3732E-01 -2.3352E-01
-1.9992E-01 -1.8832E-01 -1.3443E-01 -1.2501E-01 -1.0560E-01 -1.0291E-01
1.2704E-01
,Min el dens= 3.6552E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.2083
,Max el dens= 1.3985E+00 el/bohr^3 at reduced coord. 0.4667 0.7667 0.0208
ETOT 7 -156.02480679622 -1.279E-03 3.138E-03 1.112E+00 1.181E-04
1.059E-03
scprqt: <Vxc>= -4.4207697E-01 hartree
nlinear, ilinear 1 0
scfcge: actual 7-3-off 7.3402E-01 -1.560248067962E+02 5.3955E-01, end=1
ITER STEP NUMBER 8
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 8
Non-SCF iterations; k pt # 1 k= 0.12500 0.12500 0.12500 band
residuals:
res: 9.06E-07 3.25E-08 5.97E-07 2.04E-07 7.37E-08 3.50E-08 1.86E-08
3.53E-07
res: 4.05E-08 2.82E-08 8.63E-09 3.76E-08 3.29E-07 3.49E-07 9.56E-07
1.51E-07
res: 8.61E-08 5.95E-08 1.99E-06
ene: -7.12E-01 -6.87E-01 -2.91E-01 -2.84E-01 -2.79E-01 -2.78E-01 -2.71E-01
-2.68E-01
ene: -2.44E-01 -2.42E-01 -2.33E-01 -2.29E-01 -2.09E-01 -1.37E-01 -1.28E-01
-1.09E-01
ene: -7.56E-02 -7.53E-02 5.40E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 85
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.1163E-01 -6.8716E-01 -2.9147E-01 -2.8402E-01 -2.7852E-01 -2.7769E-01
-2.7070E-01 -2.6789E-01 -2.4423E-01 -2.4165E-01 -2.3328E-01 -2.2863E-01
-2.0906E-01 -1.3700E-01 -1.2830E-01 -1.0858E-01 -7.5631E-02 -7.5276E-02
5.4009E-02
Non-SCF iterations; k pt # 2 k= 0.37500 0.12500 0.12500 band
residuals:
res: 3.80E-07 2.25E-08 2.84E-07 6.08E-07 7.78E-08 2.46E-07 1.67E-07
5.72E-08
res: 2.04E-07 5.54E-08 2.45E-08 1.36E-07 1.88E-07 3.45E-07 3.17E-07
2.98E-07
res: 2.91E-07 1.61E-07 4.37E-06
ene: -6.92E-01 -6.82E-01 -2.91E-01 -2.81E-01 -2.75E-01 -2.64E-01 -2.57E-01
-2.56E-01
ene: -2.41E-01 -2.37E-01 -2.32E-01 -2.25E-01 -2.12E-01 -1.92E-01 -1.68E-01
-1.52E-01
ene: -1.10E-01 -1.02E-01 1.56E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 86
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.9213E-01 -6.8243E-01 -2.9082E-01 -2.8131E-01 -2.7521E-01 -2.6440E-01
-2.5726E-01 -2.5602E-01 -2.4102E-01 -2.3747E-01 -2.3159E-01 -2.2479E-01
-2.1250E-01 -1.9197E-01 -1.6790E-01 -1.5211E-01 -1.0971E-01 -1.0196E-01
1.5570E-01
Non-SCF iterations; k pt # 3 k= -0.37500 0.12500 0.12500 band
residuals:
res: 6.56E-07 1.87E-08 7.84E-07 3.23E-07 8.27E-08 8.81E-08 4.93E-08
2.42E-07
res: 1.16E-07 6.11E-08 1.07E-08 5.14E-08 1.88E-07 6.70E-07 5.46E-07
1.66E-07
res: 1.34E-07 1.12E-07 2.47E-06
ene: -7.01E-01 -6.84E-01 -2.93E-01 -2.84E-01 -2.76E-01 -2.71E-01 -2.63E-01
-2.60E-01
ene: -2.45E-01 -2.39E-01 -2.33E-01 -2.25E-01 -2.04E-01 -1.73E-01 -1.53E-01
-1.39E-01
ene: -9.27E-02 -8.91E-02 1.06E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 87
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.0116E-01 -6.8363E-01 -2.9270E-01 -2.8385E-01 -2.7637E-01 -2.7101E-01
-2.6253E-01 -2.6011E-01 -2.4522E-01 -2.3938E-01 -2.3269E-01 -2.2535E-01
-2.0439E-01 -1.7271E-01 -1.5302E-01 -1.3858E-01 -9.2715E-02 -8.9093E-02
1.0587E-01
Non-SCF iterations; k pt # 4 k= -0.12500 0.12500 0.12500 band
residuals:
res: 1.04E-06 3.35E-08 2.87E-07 2.10E-08 2.15E-07 1.27E-07 1.33E-08
4.06E-07
res: 2.07E-08 9.38E-09 6.01E-09 2.74E-08 2.97E-07 3.98E-07 5.68E-08
1.01E-06
res: 7.87E-08 4.98E-08 1.88E-06
ene: -7.18E-01 -6.90E-01 -2.89E-01 -2.83E-01 -2.81E-01 -2.79E-01 -2.76E-01
-2.75E-01
ene: -2.43E-01 -2.42E-01 -2.34E-01 -2.32E-01 -2.12E-01 -1.11E-01 -9.69E-02
-9.49E-02
ene: -6.78E-02 -6.43E-02 1.69E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 88
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.1829E-01 -6.9006E-01 -2.8869E-01 -2.8313E-01 -2.8147E-01 -2.7931E-01
-2.7635E-01 -2.7472E-01 -2.4271E-01 -2.4171E-01 -2.3355E-01 -2.3169E-01
-2.1188E-01 -1.1076E-01 -9.6865E-02 -9.4877E-02 -6.7827E-02 -6.4341E-02
1.6856E-02
Non-SCF iterations; k pt # 5 k= 0.37500 0.37500 0.12500 band
residuals:
res: 2.18E-07 2.24E-08 1.04E-07 1.97E-07 2.52E-07 5.19E-07 1.76E-07
6.24E-08
res: 2.17E-07 1.05E-07 8.33E-08 6.36E-08 2.40E-07 1.75E-07 6.61E-07
2.41E-07
res: 3.85E-07 2.19E-07 4.32E-05
ene: -6.87E-01 -6.83E-01 -2.86E-01 -2.75E-01 -2.71E-01 -2.63E-01 -2.53E-01
-2.52E-01
ene: -2.42E-01 -2.40E-01 -2.32E-01 -2.30E-01 -2.06E-01 -1.97E-01 -1.96E-01
-1.41E-01
ene: -1.30E-01 -1.18E-01 2.03E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 89
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.8721E-01 -6.8324E-01 -2.8556E-01 -2.7511E-01 -2.7102E-01 -2.6255E-01
-2.5293E-01 -2.5244E-01 -2.4189E-01 -2.3972E-01 -2.3168E-01 -2.2991E-01
-2.0570E-01 -1.9676E-01 -1.9644E-01 -1.4121E-01 -1.2964E-01 -1.1819E-01
2.0296E-01
Non-SCF iterations; k pt # 6 k= -0.37500 0.37500 0.12500 band
residuals:
res: 5.50E-07 1.77E-08 5.96E-07 4.48E-07 1.90E-08 2.11E-07 2.09E-08
1.82E-07
res: 2.43E-07 1.65E-08 4.19E-09 1.05E-07 2.36E-07 5.55E-07 2.69E-07
8.29E-08
res: 2.35E-07 3.29E-08 2.59E-06
ene: -6.98E-01 -6.83E-01 -2.95E-01 -2.85E-01 -2.75E-01 -2.66E-01 -2.61E-01
-2.58E-01
ene: -2.43E-01 -2.38E-01 -2.33E-01 -2.25E-01 -2.09E-01 -1.87E-01 -1.59E-01
-1.37E-01
ene: -9.65E-02 -8.95E-02 1.18E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 90
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.9759E-01 -6.8292E-01 -2.9536E-01 -2.8461E-01 -2.7527E-01 -2.6601E-01
-2.6065E-01 -2.5830E-01 -2.4263E-01 -2.3803E-01 -2.3257E-01 -2.2493E-01
-2.0892E-01 -1.8724E-01 -1.5870E-01 -1.3715E-01 -9.6492E-02 -8.9546E-02
1.1823E-01
Non-SCF iterations; k pt # 7 k= 0.12500 0.12500 0.37500 band
residuals:
res: 7.69E-07 1.08E-07 7.72E-07 3.84E-07 3.68E-08 4.13E-08 1.17E-07
4.52E-08
res: 4.42E-08 2.53E-08 1.32E-08 2.02E-08 3.89E-07 8.27E-07 3.69E-07
1.28E-07
res: 1.57E-07 1.39E-07 2.74E-06
ene: -7.05E-01 -6.94E-01 -2.95E-01 -2.93E-01 -2.79E-01 -2.79E-01 -2.74E-01
-2.74E-01
ene: -2.39E-01 -2.39E-01 -2.35E-01 -2.34E-01 -1.70E-01 -1.41E-01 -1.20E-01
-1.03E-01
ene: -9.03E-02 -8.69E-02 8.70E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 91
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.0458E-01 -6.9444E-01 -2.9473E-01 -2.9286E-01 -2.7877E-01 -2.7873E-01
-2.7448E-01 -2.7364E-01 -2.3924E-01 -2.3884E-01 -2.3544E-01 -2.3362E-01
-1.6996E-01 -1.4146E-01 -1.2007E-01 -1.0289E-01 -9.0270E-02 -8.6892E-02
8.6966E-02
Non-SCF iterations; k pt # 8 k= 0.37500 0.12500 0.37500 band
residuals:
res: 3.28E-07 2.25E-08 2.55E-07 4.26E-07 1.34E-07 2.72E-07 1.27E-07
2.11E-07
res: 1.32E-07 6.19E-08 1.34E-07 1.50E-07 2.95E-07 3.06E-07 3.60E-07
2.21E-07
res: 2.65E-07 8.54E-08 6.01E-06
ene: -6.89E-01 -6.85E-01 -2.95E-01 -2.92E-01 -2.72E-01 -2.66E-01 -2.63E-01
-2.62E-01
ene: -2.37E-01 -2.36E-01 -2.31E-01 -2.27E-01 -2.08E-01 -1.99E-01 -1.46E-01
-1.26E-01
ene: -1.20E-01 -1.02E-01 1.56E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 92
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.8898E-01 -6.8495E-01 -2.9487E-01 -2.9219E-01 -2.7204E-01 -2.6644E-01
-2.6268E-01 -2.6201E-01 -2.3733E-01 -2.3601E-01 -2.3090E-01 -2.2709E-01
-2.0804E-01 -1.9885E-01 -1.4561E-01 -1.2591E-01 -1.1987E-01 -1.0162E-01
1.5578E-01
Non-SCF iterations; k pt # 9 k= -0.37500 0.12500 0.37500 band
residuals:
res: 5.48E-07 5.94E-08 7.80E-07 3.75E-07 9.74E-08 1.06E-07 1.37E-07
6.80E-08
res: 1.04E-07 3.24E-08 3.07E-08 5.53E-08 2.95E-07 5.11E-07 3.23E-07
2.66E-07
res: 2.35E-07 1.09E-07 5.99E-06
ene: -6.96E-01 -6.89E-01 -2.96E-01 -2.93E-01 -2.75E-01 -2.73E-01 -2.69E-01
-2.67E-01
ene: -2.39E-01 -2.37E-01 -2.34E-01 -2.31E-01 -1.84E-01 -1.70E-01 -1.33E-01
-1.26E-01
ene: -1.06E-01 -9.63E-02 1.24E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 93
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.9591E-01 -6.8862E-01 -2.9615E-01 -2.9307E-01 -2.7504E-01 -2.7289E-01
-2.6895E-01 -2.6680E-01 -2.3882E-01 -2.3722E-01 -2.3447E-01 -2.3119E-01
-1.8421E-01 -1.7015E-01 -1.3310E-01 -1.2600E-01 -1.0645E-01 -9.6267E-02
1.2440E-01
Non-SCF iterations; k pt # 10 k= -0.12500 0.12500 0.37500 band
residuals:
res: 8.45E-07 2.00E-07 4.76E-07 5.27E-07 2.10E-08 9.42E-08 1.96E-08
1.28E-07
res: 2.53E-08 1.27E-08 1.00E-08 8.18E-08 1.01E-06 1.00E-06 5.79E-07
1.51E-07
res: 4.57E-07 1.69E-07 3.55E-04
ene: -7.10E-01 -6.99E-01 -2.92E-01 -2.91E-01 -2.82E-01 -2.81E-01 -2.79E-01
-2.79E-01
ene: -2.39E-01 -2.39E-01 -2.35E-01 -2.35E-01 -1.70E-01 -1.27E-01 -9.84E-02
-8.72E-02
ene: -8.08E-02 -7.37E-02 6.12E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 94
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.1031E-01 -6.9862E-01 -2.9190E-01 -2.9099E-01 -2.8179E-01 -2.8088E-01
-2.7901E-01 -2.7896E-01 -2.3902E-01 -2.3887E-01 -2.3544E-01 -2.3487E-01
-1.6977E-01 -1.2712E-01 -9.8361E-02 -8.7182E-02 -8.0840E-02 -7.3745E-02
6.1220E-02
Non-SCF iterations; k pt # 11 k= 0.37500 0.37500 0.37500 band
residuals:
res: 2.02E-07 3.22E-08 1.85E-07 2.13E-07 3.04E-07 3.26E-07 9.58E-08
1.09E-07
res: 2.13E-07 1.59E-07 1.10E-07 8.89E-08 2.11E-07 1.96E-07 6.54E-07
7.67E-07
res: 1.00E-07 9.07E-08 5.80E-05
ene: -6.86E-01 -6.84E-01 -2.87E-01 -2.84E-01 -2.77E-01 -2.69E-01 -2.58E-01
-2.57E-01
ene: -2.41E-01 -2.40E-01 -2.25E-01 -2.23E-01 -2.09E-01 -2.04E-01 -1.74E-01
-1.47E-01
ene: -1.16E-01 -1.06E-01 2.03E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 95
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.8568E-01 -6.8402E-01 -2.8664E-01 -2.8397E-01 -2.7658E-01 -2.6909E-01
-2.5756E-01 -2.5750E-01 -2.4067E-01 -2.3957E-01 -2.2457E-01 -2.2252E-01
-2.0870E-01 -2.0371E-01 -1.7439E-01 -1.4726E-01 -1.1590E-01 -1.0633E-01
2.0299E-01
Non-SCF iterations; k pt # 12 k= -0.37500 0.37500 0.37500 band
residuals:
res: 4.61E-07 4.09E-08 4.98E-07 4.41E-07 2.32E-08 2.62E-07 2.44E-08
2.77E-07
res: 1.86E-07 1.55E-08 1.19E-08 1.02E-07 4.22E-07 4.17E-07 3.07E-07
7.84E-08
res: 6.22E-08 9.38E-08 1.02E-05
ene: -6.93E-01 -6.87E-01 -2.99E-01 -2.95E-01 -2.72E-01 -2.68E-01 -2.66E-01
-2.66E-01
ene: -2.37E-01 -2.37E-01 -2.35E-01 -2.31E-01 -1.97E-01 -1.86E-01 -1.32E-01
-1.22E-01
ene: -1.03E-01 -1.00E-01 1.28E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 96
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.9309E-01 -6.8699E-01 -2.9859E-01 -2.9513E-01 -2.7168E-01 -2.6809E-01
-2.6569E-01 -2.6558E-01 -2.3723E-01 -2.3674E-01 -2.3460E-01 -2.3083E-01
-1.9732E-01 -1.8575E-01 -1.3180E-01 -1.2234E-01 -1.0284E-01 -1.0011E-01
1.2773E-01
,Min el dens= 3.7527E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.2083
,Max el dens= 1.3983E+00 el/bohr^3 at reduced coord. 0.4667 0.7667 0.0208
ETOT 8 -156.02492144500 -1.146E-04 3.545E-04 1.793E-01 5.110E-06
1.064E-03
scprqt: <Vxc>= -4.4246791E-01 hartree
nlinear, ilinear 1 0
compute new search direction
scfcge: actual 8-3-off 7.3402E-01 -1.560249214450E+02 9.1398E-02, end=2
ITER STEP NUMBER 9
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 9
Non-SCF iterations; k pt # 1 k= 0.12500 0.12500 0.12500 band
residuals:
res: 6.23E-09 2.39E-10 3.92E-09 2.96E-09 1.69E-09 4.71E-10 4.23E-10
3.05E-09
res: 5.01E-10 6.07E-10 2.20E-10 1.10E-09 5.95E-09 9.13E-09 7.90E-09
2.23E-09
res: 3.23E-09 2.16E-09 1.84E-08
ene: -7.12E-01 -6.87E-01 -2.92E-01 -2.84E-01 -2.79E-01 -2.78E-01 -2.71E-01
-2.68E-01
ene: -2.44E-01 -2.42E-01 -2.34E-01 -2.29E-01 -2.09E-01 -1.37E-01 -1.29E-01
-1.09E-01
ene: -7.58E-02 -7.55E-02 5.37E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 97
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.1183E-01 -6.8735E-01 -2.9170E-01 -2.8426E-01 -2.7874E-01 -2.7791E-01
-2.7092E-01 -2.6814E-01 -2.4446E-01 -2.4188E-01 -2.3351E-01 -2.2886E-01
-2.0929E-01 -1.3723E-01 -1.2855E-01 -1.0880E-01 -7.5839E-02 -7.5480E-02
5.3673E-02
Non-SCF iterations; k pt # 2 k= 0.37500 0.12500 0.12500 band
residuals:
res: 2.69E-09 1.62E-10 2.25E-09 4.67E-09 1.50E-09 2.34E-09 2.45E-09
9.02E-10
res: 2.18E-09 7.68E-10 5.47E-10 2.57E-09 3.68E-09 5.36E-09 3.77E-09
3.16E-09
res: 6.34E-09 3.10E-09 6.85E-07
ene: -6.92E-01 -6.83E-01 -2.91E-01 -2.82E-01 -2.75E-01 -2.65E-01 -2.57E-01
-2.56E-01
ene: -2.41E-01 -2.38E-01 -2.32E-01 -2.25E-01 -2.13E-01 -1.92E-01 -1.68E-01
-1.52E-01
ene: -1.10E-01 -1.02E-01 1.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 98
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.9233E-01 -6.8262E-01 -2.9106E-01 -2.8157E-01 -2.7544E-01 -2.6463E-01
-2.5749E-01 -2.5624E-01 -2.4125E-01 -2.3770E-01 -2.3182E-01 -2.2501E-01
-2.1272E-01 -1.9220E-01 -1.6814E-01 -1.5234E-01 -1.0993E-01 -1.0218E-01
1.5536E-01
Non-SCF iterations; k pt # 3 k= -0.37500 0.12500 0.12500 band
residuals:
res: 4.55E-09 1.38E-10 5.34E-09 2.90E-09 1.41E-09 1.25E-09 1.03E-09
3.10E-09
res: 1.33E-09 8.73E-10 1.86E-10 1.86E-09 4.24E-09 6.76E-09 7.69E-09
2.45E-09
res: 3.41E-09 2.44E-09 2.98E-08
ene: -7.01E-01 -6.84E-01 -2.93E-01 -2.84E-01 -2.77E-01 -2.71E-01 -2.63E-01
-2.60E-01
ene: -2.45E-01 -2.40E-01 -2.33E-01 -2.26E-01 -2.05E-01 -1.73E-01 -1.53E-01
-1.39E-01
ene: -9.29E-02 -8.93E-02 1.06E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 99
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.0137E-01 -6.8382E-01 -2.9295E-01 -2.8409E-01 -2.7660E-01 -2.7124E-01
-2.6275E-01 -2.6035E-01 -2.4546E-01 -2.3961E-01 -2.3292E-01 -2.2557E-01
-2.0462E-01 -1.7296E-01 -1.5326E-01 -1.3881E-01 -9.2930E-02 -8.9303E-02
1.0553E-01
Non-SCF iterations; k pt # 4 k= -0.12500 0.12500 0.12500 band
residuals:
res: 7.15E-09 2.48E-10 2.32E-09 2.59E-10 3.65E-09 2.34E-09 1.97E-10
3.16E-09
res: 3.85E-10 1.47E-10 9.73E-11 5.97E-10 4.56E-09 9.62E-09 1.32E-09
9.88E-09
res: 1.04E-08 1.05E-08 1.35E-08
ene: -7.19E-01 -6.90E-01 -2.89E-01 -2.83E-01 -2.82E-01 -2.80E-01 -2.77E-01
-2.75E-01
ene: -2.43E-01 -2.42E-01 -2.34E-01 -2.32E-01 -2.12E-01 -1.11E-01 -9.71E-02
-9.51E-02
ene: -6.80E-02 -6.45E-02 1.65E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 100
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.1851E-01 -6.9026E-01 -2.8892E-01 -2.8335E-01 -2.8170E-01 -2.7954E-01
-2.7657E-01 -2.7498E-01 -2.4294E-01 -2.4194E-01 -2.3377E-01 -2.3192E-01
-2.1210E-01 -1.1099E-01 -9.7078E-02 -9.5118E-02 -6.8029E-02 -6.4544E-02
1.6521E-02
Non-SCF iterations; k pt # 5 k= 0.37500 0.37500 0.12500 band
residuals:
res: 1.60E-09 1.62E-10 9.21E-10 1.57E-09 2.23E-09 4.38E-09 2.59E-09
1.81E-09
res: 2.16E-09 1.37E-09 1.68E-09 2.30E-09 5.74E-09 5.87E-09 2.93E-09
2.13E-09
res: 5.12E-09 2.77E-09 1.07E-05
ene: -6.87E-01 -6.83E-01 -2.86E-01 -2.75E-01 -2.71E-01 -2.63E-01 -2.53E-01
-2.53E-01
ene: -2.42E-01 -2.40E-01 -2.32E-01 -2.30E-01 -2.06E-01 -1.97E-01 -1.97E-01
-1.41E-01
ene: -1.30E-01 -1.18E-01 2.03E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 101
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.8741E-01 -6.8343E-01 -2.8580E-01 -2.7534E-01 -2.7126E-01 -2.6280E-01
-2.5315E-01 -2.5266E-01 -2.4212E-01 -2.3995E-01 -2.3190E-01 -2.3014E-01
-2.0593E-01 -1.9701E-01 -1.9667E-01 -1.4144E-01 -1.2987E-01 -1.1841E-01
2.0258E-01
Non-SCF iterations; k pt # 6 k= -0.37500 0.37500 0.12500 band
residuals:
res: 3.84E-09 1.27E-10 4.34E-09 3.74E-09 2.23E-10 1.99E-09 2.64E-10
2.32E-09
res: 2.80E-09 1.74E-10 1.01E-10 2.74E-09 3.90E-09 6.26E-09 3.82E-09
5.89E-10
res: 5.51E-09 5.32E-10 6.89E-08
ene: -6.98E-01 -6.83E-01 -2.96E-01 -2.85E-01 -2.75E-01 -2.66E-01 -2.61E-01
-2.59E-01
ene: -2.43E-01 -2.38E-01 -2.33E-01 -2.25E-01 -2.09E-01 -1.87E-01 -1.59E-01
-1.37E-01
ene: -9.67E-02 -8.98E-02 1.18E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 102
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.9779E-01 -6.8311E-01 -2.9561E-01 -2.8486E-01 -2.7549E-01 -2.6624E-01
-2.6086E-01 -2.5853E-01 -2.4286E-01 -2.3825E-01 -2.3280E-01 -2.2516E-01
-2.0914E-01 -1.8749E-01 -1.5894E-01 -1.3738E-01 -9.6708E-02 -8.9755E-02
1.1789E-01
Non-SCF iterations; k pt # 7 k= 0.12500 0.12500 0.37500 band
residuals:
res: 5.31E-09 7.59E-10 5.00E-09 5.72E-09 6.23E-10 4.30E-10 1.95E-09
5.90E-10
res: 5.22E-10 5.45E-10 2.02E-10 5.85E-10 1.84E-08 6.18E-09 1.83E-08
1.93E-09
res: 4.89E-09 1.33E-08 4.05E-07
ene: -7.05E-01 -6.95E-01 -2.95E-01 -2.93E-01 -2.79E-01 -2.79E-01 -2.75E-01
-2.74E-01
ene: -2.39E-01 -2.39E-01 -2.36E-01 -2.34E-01 -1.70E-01 -1.42E-01 -1.20E-01
-1.03E-01
ene: -9.05E-02 -8.71E-02 8.66E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 103
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.0479E-01 -6.9464E-01 -2.9498E-01 -2.9311E-01 -2.7900E-01 -2.7896E-01
-2.7471E-01 -2.7386E-01 -2.3946E-01 -2.3906E-01 -2.3567E-01 -2.3384E-01
-1.7020E-01 -1.4170E-01 -1.2029E-01 -1.0311E-01 -9.0481E-02 -8.7105E-02
8.6626E-02
Non-SCF iterations; k pt # 8 k= 0.37500 0.12500 0.37500 band
residuals:
res: 2.32E-09 1.56E-10 2.67E-09 3.69E-09 1.40E-09 3.43E-09 2.02E-09
2.99E-09
res: 1.83E-09 8.55E-10 1.49E-09 2.36E-09 4.97E-09 5.78E-09 6.28E-09
3.53E-09
res: 5.97E-09 1.54E-09 5.97E-07
ene: -6.89E-01 -6.85E-01 -2.95E-01 -2.92E-01 -2.72E-01 -2.67E-01 -2.63E-01
-2.62E-01
ene: -2.38E-01 -2.36E-01 -2.31E-01 -2.27E-01 -2.08E-01 -1.99E-01 -1.46E-01
-1.26E-01
ene: -1.20E-01 -1.02E-01 1.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 104
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.8918E-01 -6.8514E-01 -2.9512E-01 -2.9245E-01 -2.7226E-01 -2.6667E-01
-2.6291E-01 -2.6223E-01 -2.3756E-01 -2.3623E-01 -2.3113E-01 -2.2732E-01
-2.0827E-01 -1.9908E-01 -1.4585E-01 -1.2613E-01 -1.2010E-01 -1.0183E-01
1.5540E-01
Non-SCF iterations; k pt # 9 k= -0.37500 0.12500 0.37500 band
residuals:
res: 3.82E-09 4.17E-10 5.67E-09 4.04E-09 1.06E-09 1.79E-09 2.31E-09
1.20E-09
res: 1.11E-09 5.55E-10 3.61E-10 1.59E-09 7.16E-09 6.98E-09 7.34E-09
3.49E-09
res: 9.43E-09 1.53E-09 9.57E-07
ene: -6.96E-01 -6.89E-01 -2.96E-01 -2.93E-01 -2.75E-01 -2.73E-01 -2.69E-01
-2.67E-01
ene: -2.39E-01 -2.37E-01 -2.35E-01 -2.31E-01 -1.84E-01 -1.70E-01 -1.33E-01
-1.26E-01
ene: -1.07E-01 -9.65E-02 1.24E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 105
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.9611E-01 -6.8882E-01 -2.9640E-01 -2.9332E-01 -2.7527E-01 -2.7311E-01
-2.6917E-01 -2.6702E-01 -2.3905E-01 -2.3745E-01 -2.3470E-01 -2.3142E-01
-1.8444E-01 -1.7038E-01 -1.3333E-01 -1.2623E-01 -1.0668E-01 -9.6477E-02
1.2404E-01
Non-SCF iterations; k pt # 10 k= -0.12500 0.12500 0.37500 band
residuals:
res: 6.46E-09 9.53E-10 3.71E-09 3.07E-09 2.47E-10 1.28E-09 2.32E-10
2.47E-09
res: 6.01E-10 1.70E-10 1.40E-10 4.50E-10 1.86E-08 1.14E-08 3.70E-08
7.21E-09
res: 2.34E-08 1.44E-08 3.52E-04
ene: -7.11E-01 -6.99E-01 -2.92E-01 -2.91E-01 -2.82E-01 -2.81E-01 -2.79E-01
-2.79E-01
ene: -2.39E-01 -2.39E-01 -2.36E-01 -2.35E-01 -1.70E-01 -1.27E-01 -9.86E-02
-8.74E-02
ene: -8.10E-02 -7.40E-02 6.02E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 106
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.1052E-01 -6.9883E-01 -2.9215E-01 -2.9123E-01 -2.8201E-01 -2.8111E-01
-2.7923E-01 -2.7919E-01 -2.3925E-01 -2.3910E-01 -2.3567E-01 -2.3510E-01
-1.7001E-01 -1.2736E-01 -9.8580E-02 -8.7392E-02 -8.1050E-02 -7.3951E-02
6.0219E-02
Non-SCF iterations; k pt # 11 k= 0.37500 0.37500 0.37500 band
residuals:
res: 1.47E-09 8.99E-11 2.05E-09 2.40E-09 2.46E-09 3.81E-09 2.59E-09
2.43E-09
res: 2.30E-09 1.54E-09 1.32E-09 1.46E-09 5.15E-09 4.37E-09 7.02E-09
7.36E-09
res: 2.56E-09 1.45E-09 2.81E-05
ene: -6.86E-01 -6.84E-01 -2.87E-01 -2.84E-01 -2.77E-01 -2.69E-01 -2.58E-01
-2.58E-01
ene: -2.41E-01 -2.40E-01 -2.25E-01 -2.23E-01 -2.09E-01 -2.04E-01 -1.75E-01
-1.48E-01
ene: -1.16E-01 -1.07E-01 2.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 107
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.8587E-01 -6.8422E-01 -2.8688E-01 -2.8422E-01 -2.7681E-01 -2.6933E-01
-2.5779E-01 -2.5772E-01 -2.4090E-01 -2.3980E-01 -2.2479E-01 -2.2275E-01
-2.0893E-01 -2.0394E-01 -1.7465E-01 -1.4751E-01 -1.1612E-01 -1.0654E-01
2.0244E-01
Non-SCF iterations; k pt # 12 k= -0.37500 0.37500 0.37500 band
residuals:
res: 3.22E-09 2.80E-10 4.14E-09 3.84E-09 2.62E-10 3.28E-09 2.79E-10
3.79E-09
res: 2.16E-09 1.75E-10 1.70E-10 2.41E-09 5.43E-09 8.30E-09 1.02E-08
6.61E-10
res: 9.56E-10 1.62E-09 2.32E-06
ene: -6.93E-01 -6.87E-01 -2.99E-01 -2.95E-01 -2.72E-01 -2.68E-01 -2.66E-01
-2.66E-01
ene: -2.37E-01 -2.37E-01 -2.35E-01 -2.31E-01 -1.98E-01 -1.86E-01 -1.32E-01
-1.23E-01
ene: -1.03E-01 -1.00E-01 1.27E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 108
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.9329E-01 -6.8719E-01 -2.9885E-01 -2.9538E-01 -2.7190E-01 -2.6832E-01
-2.6591E-01 -2.6581E-01 -2.3746E-01 -2.3697E-01 -2.3483E-01 -2.3105E-01
-1.9755E-01 -1.8599E-01 -1.3203E-01 -1.2257E-01 -1.0305E-01 -1.0032E-01
1.2734E-01
,Min el dens= 3.7622E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.2083
,Max el dens= 1.3983E+00 el/bohr^3 at reduced coord. 0.4667 0.7667 0.0208
ETOT 9 -156.02492185440 -4.094E-07 3.525E-04 1.497E-01 3.214E-05
1.032E-03
scprqt: <Vxc>= -4.4250370E-01 hartree
findmin : lambda_predict 7.8687E-01 etotal_predict -1.5602492186E+02
scfcge: actual 9-3-1 7.9388E-01 -1.560249218544E+02 7.7684E-02
scfcge: predict 7.8687E-01 suff. close => next line, ilinear= 1
scfcge:
scfcge: start 9-4-0 0.0000E+00 -1.560249218544E+02 7.7684E-02
ITER STEP NUMBER 10
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 10
Non-SCF iterations; k pt # 1 k= 0.12500 0.12500 0.12500 band
residuals:
res: 2.70E-07 1.05E-07 5.84E-07 5.87E-07 5.11E-07 5.19E-07 4.88E-07
4.87E-07
res: 1.04E-08 8.22E-09 1.42E-09 1.37E-07 4.82E-07 5.64E-07 6.32E-07
5.62E-07
res: 5.71E-07 5.26E-07 2.58E-07
ene: -7.12E-01 -6.88E-01 -2.91E-01 -2.84E-01 -2.78E-01 -2.77E-01 -2.70E-01
-2.68E-01
ene: -2.43E-01 -2.41E-01 -2.32E-01 -2.28E-01 -2.09E-01 -1.37E-01 -1.29E-01
-1.09E-01
ene: -7.61E-02 -7.58E-02 5.32E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 109
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.1241E-01 -6.8799E-01 -2.9118E-01 -2.8372E-01 -2.7811E-01 -2.7719E-01
-2.7020E-01 -2.6777E-01 -2.4339E-01 -2.4080E-01 -2.3240E-01 -2.2785E-01
-2.0865E-01 -1.3723E-01 -1.2850E-01 -1.0893E-01 -7.6094E-02 -7.5766E-02
5.3161E-02
Non-SCF iterations; k pt # 2 k= 0.37500 0.12500 0.12500 band
residuals:
res: 2.55E-07 1.06E-07 5.88E-07 4.86E-07 4.94E-07 5.34E-07 3.85E-07
4.30E-07
res: 5.31E-08 2.69E-08 2.52E-08 1.66E-07 4.77E-07 5.97E-07 4.85E-07
5.16E-07
res: 5.15E-07 5.48E-07 1.29E-06
ene: -6.93E-01 -6.83E-01 -2.91E-01 -2.81E-01 -2.75E-01 -2.64E-01 -2.57E-01
-2.56E-01
ene: -2.40E-01 -2.37E-01 -2.31E-01 -2.24E-01 -2.12E-01 -1.92E-01 -1.68E-01
-1.52E-01
ene: -1.10E-01 -1.02E-01 1.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 110
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.9295E-01 -6.8328E-01 -2.9060E-01 -2.8128E-01 -2.7475E-01 -2.6404E-01
-2.5674E-01 -2.5550E-01 -2.4021E-01 -2.3662E-01 -2.3073E-01 -2.2403E-01
-2.1220E-01 -1.9184E-01 -1.6815E-01 -1.5237E-01 -1.1011E-01 -1.0235E-01
1.5509E-01
Non-SCF iterations; k pt # 3 k= -0.37500 0.12500 0.12500 band
residuals:
res: 2.66E-07 1.07E-07 5.64E-07 5.78E-07 5.07E-07 5.03E-07 4.64E-07
4.50E-07
res: 2.85E-08 1.74E-08 3.17E-09 2.04E-07 5.10E-07 5.89E-07 6.30E-07
5.06E-07
res: 5.55E-07 5.28E-07 3.98E-07
ene: -7.02E-01 -6.84E-01 -2.93E-01 -2.84E-01 -2.76E-01 -2.71E-01 -2.62E-01
-2.60E-01
ene: -2.44E-01 -2.39E-01 -2.32E-01 -2.25E-01 -2.04E-01 -1.73E-01 -1.53E-01
-1.39E-01
ene: -9.31E-02 -8.95E-02 1.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 111
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.0197E-01 -6.8447E-01 -2.9253E-01 -2.8359E-01 -2.7593E-01 -2.7057E-01
-2.6203E-01 -2.5976E-01 -2.4440E-01 -2.3853E-01 -2.3181E-01 -2.2463E-01
-2.0413E-01 -1.7278E-01 -1.5307E-01 -1.3891E-01 -9.3141E-02 -8.9534E-02
1.0506E-01
Non-SCF iterations; k pt # 4 k= -0.12500 0.12500 0.12500 band
residuals:
res: 2.69E-07 9.46E-08 5.84E-07 5.63E-07 5.61E-07 5.47E-07 5.07E-07
4.78E-07
res: 6.60E-09 1.93E-09 7.42E-10 6.20E-08 4.14E-07 5.71E-07 5.22E-07
6.10E-07
res: 5.38E-07 5.68E-07 2.52E-07
ene: -7.19E-01 -6.91E-01 -2.88E-01 -2.83E-01 -2.81E-01 -2.79E-01 -2.76E-01
-2.75E-01
ene: -2.42E-01 -2.41E-01 -2.33E-01 -2.31E-01 -2.11E-01 -1.11E-01 -9.73E-02
-9.52E-02
ene: -6.83E-02 -6.48E-02 1.60E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 112
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.1907E-01 -6.9090E-01 -2.8831E-01 -2.8266E-01 -2.8117E-01 -2.7888E-01
-2.7587E-01 -2.7468E-01 -2.4185E-01 -2.4085E-01 -2.3267E-01 -2.3086E-01
-2.1135E-01 -1.1111E-01 -9.7291E-02 -9.5218E-02 -6.8334E-02 -6.4837E-02
1.6028E-02
Non-SCF iterations; k pt # 5 k= 0.37500 0.37500 0.12500 band
residuals:
res: 2.15E-07 1.08E-07 5.60E-07 5.29E-07 5.40E-07 5.86E-07 4.44E-07
3.13E-07
res: 5.73E-08 2.89E-08 2.96E-07 2.51E-07 5.05E-07 5.60E-07 6.14E-07
5.21E-07
res: 5.07E-07 5.46E-07 7.37E-06
ene: -6.88E-01 -6.84E-01 -2.85E-01 -2.75E-01 -2.71E-01 -2.62E-01 -2.52E-01
-2.52E-01
ene: -2.41E-01 -2.39E-01 -2.31E-01 -2.29E-01 -2.05E-01 -1.97E-01 -1.96E-01
-1.41E-01
ene: -1.30E-01 -1.19E-01 2.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 113
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.8804E-01 -6.8408E-01 -2.8521E-01 -2.7473E-01 -2.7077E-01 -2.6244E-01
-2.5242E-01 -2.5188E-01 -2.4108E-01 -2.3888E-01 -2.3100E-01 -2.2925E-01
-2.0535E-01 -1.9687E-01 -1.9627E-01 -1.4147E-01 -1.3000E-01 -1.1851E-01
2.0239E-01
Non-SCF iterations; k pt # 6 k= -0.37500 0.37500 0.12500 band
residuals:
res: 2.65E-07 1.04E-07 5.48E-07 5.15E-07 5.07E-07 5.31E-07 4.56E-07
3.89E-07
res: 7.14E-08 9.86E-09 9.84E-10 2.08E-07 4.93E-07 5.92E-07 5.97E-07
4.65E-07
res: 5.32E-07 5.20E-07 5.57E-07
ene: -6.98E-01 -6.84E-01 -2.95E-01 -2.84E-01 -2.75E-01 -2.66E-01 -2.60E-01
-2.58E-01
ene: -2.42E-01 -2.37E-01 -2.32E-01 -2.24E-01 -2.09E-01 -1.87E-01 -1.59E-01
-1.38E-01
ene: -9.69E-02 -9.00E-02 1.18E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 114
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.9840E-01 -6.8376E-01 -2.9521E-01 -2.8446E-01 -2.7478E-01 -2.6562E-01
-2.6013E-01 -2.5782E-01 -2.4184E-01 -2.3716E-01 -2.3169E-01 -2.2422E-01
-2.0865E-01 -1.8722E-01 -1.5874E-01 -1.3753E-01 -9.6904E-02 -9.0012E-02
1.1751E-01
Non-SCF iterations; k pt # 7 k= 0.12500 0.12500 0.37500 band
residuals:
res: 2.59E-07 1.07E-07 5.62E-07 5.22E-07 5.27E-07 5.19E-07 4.93E-07
5.03E-07
res: 1.89E-08 5.27E-09 3.72E-09 3.20E-08 6.24E-07 6.58E-07 5.55E-07
5.43E-07
res: 5.36E-07 5.65E-07 2.83E-07
ene: -7.05E-01 -6.95E-01 -2.95E-01 -2.93E-01 -2.78E-01 -2.78E-01 -2.74E-01
-2.73E-01
ene: -2.38E-01 -2.38E-01 -2.35E-01 -2.33E-01 -1.70E-01 -1.41E-01 -1.20E-01
-1.03E-01
ene: -9.07E-02 -8.73E-02 8.61E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 115
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.0538E-01 -6.9526E-01 -2.9451E-01 -2.9271E-01 -2.7832E-01 -2.7826E-01
-2.7404E-01 -2.7315E-01 -2.3838E-01 -2.3797E-01 -2.3457E-01 -2.3276E-01
-1.6981E-01 -1.4148E-01 -1.2041E-01 -1.0328E-01 -9.0717E-02 -8.7326E-02
8.6095E-02
Non-SCF iterations; k pt # 8 k= 0.37500 0.12500 0.37500 band
residuals:
res: 2.43E-07 9.41E-08 5.13E-07 4.58E-07 5.00E-07 5.53E-07 4.56E-07
4.66E-07
res: 3.29E-08 1.71E-08 6.03E-08 9.86E-08 4.60E-07 5.40E-07 5.26E-07
4.86E-07
res: 5.31E-07 4.85E-07 7.67E-07
ene: -6.90E-01 -6.86E-01 -2.95E-01 -2.92E-01 -2.72E-01 -2.66E-01 -2.62E-01
-2.62E-01
ene: -2.36E-01 -2.35E-01 -2.30E-01 -2.26E-01 -2.08E-01 -1.99E-01 -1.46E-01
-1.26E-01
ene: -1.20E-01 -1.02E-01 1.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 116
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.8982E-01 -6.8579E-01 -2.9475E-01 -2.9214E-01 -2.7158E-01 -2.6609E-01
-2.6219E-01 -2.6153E-01 -2.3648E-01 -2.3515E-01 -2.3007E-01 -2.2629E-01
-2.0765E-01 -1.9856E-01 -1.4591E-01 -1.2629E-01 -1.2023E-01 -1.0206E-01
1.5517E-01
Non-SCF iterations; k pt # 9 k= -0.37500 0.12500 0.37500 band
residuals:
res: 2.52E-07 1.03E-07 5.17E-07 5.02E-07 5.20E-07 5.24E-07 4.43E-07
4.68E-07
res: 3.59E-08 1.01E-08 1.12E-08 6.54E-08 5.59E-07 6.28E-07 5.21E-07
5.10E-07
res: 5.63E-07 5.04E-07 5.64E-07
ene: -6.97E-01 -6.89E-01 -2.96E-01 -2.93E-01 -2.75E-01 -2.72E-01 -2.68E-01
-2.66E-01
ene: -2.38E-01 -2.36E-01 -2.34E-01 -2.30E-01 -1.84E-01 -1.70E-01 -1.33E-01
-1.26E-01
ene: -1.07E-01 -9.67E-02 1.24E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 117
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.9672E-01 -6.8946E-01 -2.9602E-01 -2.9296E-01 -2.7459E-01 -2.7247E-01
-2.6845E-01 -2.6630E-01 -2.3799E-01 -2.3636E-01 -2.3360E-01 -2.3036E-01
-1.8397E-01 -1.7001E-01 -1.3342E-01 -1.2637E-01 -1.0683E-01 -9.6711E-02
1.2359E-01
Non-SCF iterations; k pt # 10 k= -0.12500 0.12500 0.37500 band
residuals:
res: 2.64E-07 1.02E-07 5.72E-07 5.51E-07 5.45E-07 5.32E-07 5.22E-07
5.15E-07
res: 9.28E-09 3.21E-09 2.00E-09 1.36E-08 6.44E-07 6.45E-07 5.89E-07
5.39E-07
res: 5.72E-07 5.59E-07 2.22E-06
ene: -7.11E-01 -6.99E-01 -2.92E-01 -2.91E-01 -2.81E-01 -2.80E-01 -2.79E-01
-2.79E-01
ene: -2.38E-01 -2.38E-01 -2.35E-01 -2.34E-01 -1.70E-01 -1.27E-01 -9.88E-02
-8.76E-02
ene: -8.13E-02 -7.42E-02 5.96E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 118
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.1111E-01 -6.9944E-01 -2.9165E-01 -2.9079E-01 -2.8132E-01 -2.8042E-01
-2.7853E-01 -2.7853E-01 -2.3816E-01 -2.3800E-01 -2.3457E-01 -2.3400E-01
-1.6964E-01 -1.2726E-01 -9.8751E-02 -8.7626E-02 -8.1292E-02 -7.4218E-02
5.9647E-02
Non-SCF iterations; k pt # 11 k= 0.37500 0.37500 0.37500 band
residuals:
res: 2.14E-07 9.53E-08 5.53E-07 4.78E-07 5.15E-07 5.72E-07 4.33E-07
4.97E-07
res: 5.54E-08 3.27E-08 1.46E-07 1.22E-07 4.51E-07 5.09E-07 5.76E-07
5.50E-07
res: 4.66E-07 4.67E-07 1.12E-05
ene: -6.87E-01 -6.85E-01 -2.86E-01 -2.84E-01 -2.76E-01 -2.69E-01 -2.57E-01
-2.57E-01
ene: -2.40E-01 -2.39E-01 -2.24E-01 -2.22E-01 -2.08E-01 -2.03E-01 -1.75E-01
-1.48E-01
ene: -1.16E-01 -1.07E-01 2.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 119
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.8651E-01 -6.8487E-01 -2.8644E-01 -2.8382E-01 -2.7621E-01 -2.6881E-01
-2.5708E-01 -2.5702E-01 -2.3986E-01 -2.3874E-01 -2.2379E-01 -2.2173E-01
-2.0834E-01 -2.0340E-01 -1.7456E-01 -1.4754E-01 -1.1632E-01 -1.0678E-01
2.0219E-01
Non-SCF iterations; k pt # 12 k= -0.37500 0.37500 0.37500 band
residuals:
res: 2.53E-07 9.57E-08 4.91E-07 4.73E-07 5.01E-07 5.19E-07 4.82E-07
4.75E-07
res: 5.60E-08 4.49E-09 1.25E-09 7.62E-08 5.17E-07 5.92E-07 5.27E-07
4.94E-07
res: 5.16E-07 5.13E-07 7.13E-07
ene: -6.94E-01 -6.88E-01 -2.98E-01 -2.95E-01 -2.71E-01 -2.68E-01 -2.65E-01
-2.65E-01
ene: -2.36E-01 -2.36E-01 -2.34E-01 -2.30E-01 -1.97E-01 -1.86E-01 -1.32E-01
-1.23E-01
ene: -1.03E-01 -1.01E-01 1.27E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 120
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.9391E-01 -6.8783E-01 -2.9850E-01 -2.9505E-01 -2.7119E-01 -2.6768E-01
-2.6519E-01 -2.6513E-01 -2.3641E-01 -2.3587E-01 -2.3372E-01 -2.3001E-01
-1.9699E-01 -1.8554E-01 -1.3211E-01 -1.2274E-01 -1.0327E-01 -1.0053E-01
1.2701E-01
,Min el dens= 3.7802E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.2083
,Max el dens= 1.3981E+00 el/bohr^3 at reduced coord. 0.4667 0.7667 0.0208
ETOT 10 -156.02493239433 -1.054E-05 1.118E-05 5.084E-02 6.950E-05
9.626E-04
scprqt: <Vxc>= -4.4244978E-01 hartree
nlinear, ilinear 1 1
compute new search direction
energy CG update : after 2D interpolation,
computation in the next plane
scfcge: actual 10-4-off 7.4855E-01 -1.560249323943E+02 2.4475E-02, end=4
scfcge:
ITER STEP NUMBER 11
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 11
Non-SCF iterations; k pt # 1 k= 0.12500 0.12500 0.12500 band
residuals:
res: 1.14E-07 7.89E-09 7.09E-08 3.11E-08 2.97E-08 3.25E-08 2.86E-08
3.27E-08
res: 2.38E-09 1.99E-09 4.56E-10 8.46E-09 2.78E-08 4.28E-08 9.93E-08
4.33E-08
res: 3.83E-08 3.47E-08 2.14E-07
ene: -7.12E-01 -6.87E-01 -2.91E-01 -2.83E-01 -2.78E-01 -2.77E-01 -2.70E-01
-2.67E-01
ene: -2.43E-01 -2.40E-01 -2.32E-01 -2.27E-01 -2.08E-01 -1.37E-01 -1.28E-01
-1.08E-01
ene: -7.54E-02 -7.50E-02 5.35E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 121
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.1162E-01 -6.8715E-01 -2.9070E-01 -2.8323E-01 -2.7761E-01 -2.7668E-01
-2.6969E-01 -2.6729E-01 -2.4298E-01 -2.4039E-01 -2.3199E-01 -2.2742E-01
-2.0816E-01 -1.3663E-01 -1.2797E-01 -1.0827E-01 -7.5379E-02 -7.5028E-02
5.3459E-02
Non-SCF iterations; k pt # 2 k= 0.37500 0.12500 0.12500 band
residuals:
res: 5.49E-08 7.40E-09 3.66E-08 5.83E-08 3.10E-08 2.84E-08 2.92E-08
2.40E-08
res: 1.22E-08 4.52E-09 2.96E-09 1.39E-08 2.77E-08 4.29E-08 3.91E-08
3.48E-08
res: 4.95E-08 3.84E-08 4.24E-07
ene: -6.92E-01 -6.82E-01 -2.90E-01 -2.81E-01 -2.74E-01 -2.64E-01 -2.56E-01
-2.55E-01
ene: -2.40E-01 -2.36E-01 -2.30E-01 -2.24E-01 -2.12E-01 -1.91E-01 -1.68E-01
-1.52E-01
ene: -1.09E-01 -1.02E-01 1.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 122
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.9212E-01 -6.8242E-01 -2.9013E-01 -2.8082E-01 -2.7426E-01 -2.6354E-01
-2.5625E-01 -2.5500E-01 -2.3980E-01 -2.3621E-01 -2.3031E-01 -2.2361E-01
-2.1167E-01 -1.9132E-01 -1.6756E-01 -1.5178E-01 -1.0945E-01 -1.0168E-01
1.5537E-01
Non-SCF iterations; k pt # 3 k= -0.37500 0.12500 0.12500 band
residuals:
res: 8.60E-08 7.43E-09 8.19E-08 3.68E-08 3.20E-08 2.86E-08 2.65E-08
2.83E-08
res: 7.81E-09 4.59E-09 8.03E-10 1.31E-08 2.88E-08 5.54E-08 6.09E-08
3.62E-08
res: 3.87E-08 3.77E-08 2.41E-07
ene: -7.01E-01 -6.84E-01 -2.92E-01 -2.83E-01 -2.75E-01 -2.70E-01 -2.62E-01
-2.59E-01
ene: -2.44E-01 -2.38E-01 -2.31E-01 -2.24E-01 -2.04E-01 -1.72E-01 -1.53E-01
-1.38E-01
ene: -9.25E-02 -8.88E-02 1.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 123
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.0116E-01 -6.8362E-01 -2.9207E-01 -2.8310E-01 -2.7542E-01 -2.7007E-01
-2.6153E-01 -2.5928E-01 -2.4400E-01 -2.3812E-01 -2.3140E-01 -2.2418E-01
-2.0360E-01 -1.7228E-01 -1.5253E-01 -1.3828E-01 -9.2453E-02 -8.8825E-02
1.0535E-01
Non-SCF iterations; k pt # 4 k= -0.12500 0.12500 0.12500 band
residuals:
res: 1.29E-07 7.31E-09 5.04E-08 3.39E-08 3.55E-08 3.53E-08 3.01E-08
3.46E-08
res: 1.23E-09 4.41E-10 3.66E-10 4.37E-09 2.44E-08 5.58E-08 3.26E-08
1.13E-07
res: 3.47E-08 3.46E-08 2.09E-07
ene: -7.18E-01 -6.90E-01 -2.88E-01 -2.82E-01 -2.81E-01 -2.78E-01 -2.75E-01
-2.74E-01
ene: -2.41E-01 -2.40E-01 -2.32E-01 -2.30E-01 -2.11E-01 -1.10E-01 -9.66E-02
-9.46E-02
ene: -6.76E-02 -6.41E-02 1.63E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 124
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.1830E-01 -6.9006E-01 -2.8782E-01 -2.8216E-01 -2.8067E-01 -2.7838E-01
-2.7536E-01 -2.7420E-01 -2.4144E-01 -2.4044E-01 -2.3225E-01 -2.3043E-01
-2.1087E-01 -1.1047E-01 -9.6594E-02 -9.4646E-02 -6.7589E-02 -6.4100E-02
1.6322E-02
Non-SCF iterations; k pt # 5 k= 0.37500 0.37500 0.12500 band
residuals:
res: 3.48E-08 7.79E-09 2.18E-08 3.55E-08 2.64E-08 3.02E-08 3.43E-08
2.45E-08
res: 1.37E-08 6.97E-09 2.14E-08 1.50E-08 3.40E-08 4.40E-08 4.23E-08
3.11E-08
res: 5.00E-08 3.60E-08 3.10E-06
ene: -6.87E-01 -6.83E-01 -2.85E-01 -2.74E-01 -2.70E-01 -2.62E-01 -2.52E-01
-2.51E-01
ene: -2.41E-01 -2.38E-01 -2.31E-01 -2.29E-01 -2.05E-01 -1.96E-01 -1.96E-01
-1.41E-01
ene: -1.29E-01 -1.18E-01 2.03E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 125
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.8720E-01 -6.8323E-01 -2.8474E-01 -2.7423E-01 -2.7028E-01 -2.6197E-01
-2.5194E-01 -2.5139E-01 -2.4067E-01 -2.3848E-01 -2.3055E-01 -2.2880E-01
-2.0485E-01 -1.9639E-01 -1.9572E-01 -1.4085E-01 -1.2939E-01 -1.1786E-01
2.0275E-01
Non-SCF iterations; k pt # 6 k= -0.37500 0.37500 0.12500 band
residuals:
res: 7.44E-08 6.67E-09 6.51E-08 4.46E-08 3.03E-08 3.03E-08 2.50E-08
2.70E-08
res: 1.56E-08 1.57E-09 1.83E-10 1.56E-08 2.98E-08 4.79E-08 3.86E-08
2.65E-08
res: 4.58E-08 3.20E-08 2.31E-07
ene: -6.98E-01 -6.83E-01 -2.95E-01 -2.84E-01 -2.74E-01 -2.65E-01 -2.60E-01
-2.57E-01
ene: -2.41E-01 -2.37E-01 -2.31E-01 -2.24E-01 -2.08E-01 -1.87E-01 -1.58E-01
-1.37E-01
ene: -9.62E-02 -8.93E-02 1.18E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 126
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.9758E-01 -6.8291E-01 -2.9475E-01 -2.8399E-01 -2.7428E-01 -2.6512E-01
-2.5963E-01 -2.5735E-01 -2.4144E-01 -2.3675E-01 -2.3127E-01 -2.2378E-01
-2.0812E-01 -1.8672E-01 -1.5817E-01 -1.3689E-01 -9.6220E-02 -8.9294E-02
1.1776E-01
Non-SCF iterations; k pt # 7 k= 0.12500 0.12500 0.37500 band
residuals:
res: 9.87E-08 1.64E-08 8.23E-08 3.15E-08 3.01E-08 2.93E-08 2.87E-08
3.06E-08
res: 3.42E-09 1.48E-09 8.95E-10 2.73E-09 4.79E-08 8.97E-08 4.72E-08
3.62E-08
res: 4.06E-08 4.30E-08 2.28E-07
ene: -7.05E-01 -6.94E-01 -2.94E-01 -2.92E-01 -2.78E-01 -2.78E-01 -2.74E-01
-2.73E-01
ene: -2.38E-01 -2.38E-01 -2.34E-01 -2.32E-01 -1.69E-01 -1.41E-01 -1.20E-01
-1.03E-01
ene: -9.00E-02 -8.66E-02 8.64E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 127
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.0458E-01 -6.9443E-01 -2.9404E-01 -2.9224E-01 -2.7782E-01 -2.7776E-01
-2.7354E-01 -2.7265E-01 -2.3797E-01 -2.3756E-01 -2.3415E-01 -2.3234E-01
-1.6929E-01 -1.4095E-01 -1.1977E-01 -1.0261E-01 -9.0010E-02 -8.6632E-02
8.6381E-02
Non-SCF iterations; k pt # 8 k= 0.37500 0.12500 0.37500 band
residuals:
res: 4.87E-08 6.27E-09 2.69E-08 4.34E-08 3.20E-08 2.99E-08 3.11E-08
3.35E-08
res: 8.55E-09 4.36E-09 9.53E-09 1.36E-08 2.61E-08 3.00E-08 4.31E-08
4.16E-08
res: 4.57E-08 3.40E-08 3.91E-07
ene: -6.89E-01 -6.85E-01 -2.94E-01 -2.92E-01 -2.71E-01 -2.66E-01 -2.62E-01
-2.61E-01
ene: -2.36E-01 -2.35E-01 -2.30E-01 -2.26E-01 -2.07E-01 -1.98E-01 -1.45E-01
-1.26E-01
ene: -1.20E-01 -1.01E-01 1.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 128
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.8897E-01 -6.8494E-01 -2.9428E-01 -2.9167E-01 -2.7109E-01 -2.6560E-01
-2.6169E-01 -2.6103E-01 -2.3608E-01 -2.3473E-01 -2.2966E-01 -2.2588E-01
-2.0715E-01 -1.9806E-01 -1.4531E-01 -1.2563E-01 -1.1959E-01 -1.0135E-01
1.5528E-01
Non-SCF iterations; k pt # 9 k= -0.37500 0.12500 0.37500 band
residuals:
res: 7.38E-08 1.03E-08 7.75E-08 3.72E-08 3.08E-08 2.89E-08 2.95E-08
2.94E-08
res: 7.12E-09 2.65E-09 2.22E-09 6.19E-09 3.47E-08 5.80E-08 4.29E-08
4.16E-08
res: 4.52E-08 3.68E-08 3.21E-07
ene: -6.96E-01 -6.89E-01 -2.96E-01 -2.92E-01 -2.74E-01 -2.72E-01 -2.68E-01
-2.66E-01
ene: -2.38E-01 -2.36E-01 -2.33E-01 -2.30E-01 -1.83E-01 -1.69E-01 -1.33E-01
-1.26E-01
ene: -1.06E-01 -9.60E-02 1.24E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 129
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.9590E-01 -6.8862E-01 -2.9556E-01 -2.9249E-01 -2.7409E-01 -2.7197E-01
-2.6796E-01 -2.6580E-01 -2.3758E-01 -2.3595E-01 -2.3319E-01 -2.2995E-01
-1.8345E-01 -1.6949E-01 -1.3279E-01 -1.2573E-01 -1.0618E-01 -9.5999E-02
1.2381E-01
Non-SCF iterations; k pt # 10 k= -0.12500 0.12500 0.37500 band
residuals:
res: 1.13E-07 1.85E-08 5.83E-08 4.91E-08 3.27E-08 3.13E-08 3.11E-08
3.02E-08
res: 1.70E-09 6.57E-10 5.29E-10 1.21E-09 5.86E-08 1.08E-07 4.75E-08
3.35E-08
res: 4.01E-08 3.44E-08 1.29E-06
ene: -7.10E-01 -6.99E-01 -2.91E-01 -2.90E-01 -2.81E-01 -2.80E-01 -2.78E-01
-2.78E-01
ene: -2.38E-01 -2.38E-01 -2.34E-01 -2.34E-01 -1.69E-01 -1.27E-01 -9.81E-02
-8.69E-02
ene: -8.06E-02 -7.35E-02 5.99E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 130
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.1032E-01 -6.9862E-01 -2.9117E-01 -2.9031E-01 -2.8081E-01 -2.7992E-01
-2.7803E-01 -2.7803E-01 -2.3775E-01 -2.3759E-01 -2.3415E-01 -2.3359E-01
-1.6913E-01 -1.2673E-01 -9.8080E-02 -8.6918E-02 -8.0582E-02 -7.3493E-02
5.9947E-02
Non-SCF iterations; k pt # 11 k= 0.37500 0.37500 0.37500 band
residuals:
res: 3.31E-08 5.21E-09 2.42E-08 2.55E-08 3.83E-08 2.41E-08 2.99E-08
3.06E-08
res: 1.38E-08 9.28E-09 1.31E-08 9.47E-09 2.46E-08 2.69E-08 4.05E-08
7.68E-08
res: 3.31E-08 3.47E-08 6.99E-06
ene: -6.86E-01 -6.84E-01 -2.86E-01 -2.83E-01 -2.76E-01 -2.68E-01 -2.57E-01
-2.57E-01
ene: -2.39E-01 -2.38E-01 -2.23E-01 -2.21E-01 -2.08E-01 -2.03E-01 -1.74E-01
-1.47E-01
ene: -1.16E-01 -1.06E-01 2.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 131
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.8567E-01 -6.8402E-01 -2.8595E-01 -2.8333E-01 -2.7572E-01 -2.6833E-01
-2.5658E-01 -2.5652E-01 -2.3946E-01 -2.3833E-01 -2.2337E-01 -2.2132E-01
-2.0783E-01 -2.0289E-01 -1.7406E-01 -1.4699E-01 -1.1562E-01 -1.0606E-01
2.0229E-01
Non-SCF iterations; k pt # 12 k= -0.37500 0.37500 0.37500 band
residuals:
res: 6.42E-08 7.28E-09 4.85E-08 4.34E-08 2.86E-08 3.40E-08 2.65E-08
3.61E-08
res: 1.20E-08 1.17E-09 5.99E-10 1.02E-08 3.46E-08 3.82E-08 4.12E-08
2.87E-08
res: 3.14E-08 3.35E-08 3.68E-07
ene: -6.93E-01 -6.87E-01 -2.98E-01 -2.95E-01 -2.71E-01 -2.67E-01 -2.65E-01
-2.65E-01
ene: -2.36E-01 -2.35E-01 -2.33E-01 -2.30E-01 -1.96E-01 -1.85E-01 -1.31E-01
-1.22E-01
ene: -1.03E-01 -9.98E-02 1.27E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 132
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.9308E-01 -6.8698E-01 -2.9803E-01 -2.9458E-01 -2.7069E-01 -2.6719E-01
-2.6469E-01 -2.6464E-01 -2.3601E-01 -2.3546E-01 -2.3331E-01 -2.2960E-01
-1.9649E-01 -1.8503E-01 -1.3147E-01 -1.2207E-01 -1.0257E-01 -9.9821E-02
1.2715E-01
,Min el dens= 3.8113E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.2083
,Max el dens= 1.3981E+00 el/bohr^3 at reduced coord. 0.4667 0.7667 0.0208
ETOT 11 -156.02494419369 -1.180E-05 6.986E-06 5.835E-04 1.682E-04
1.131E-03
scprqt: <Vxc>= -4.4256836E-01 hartree
nlinear, ilinear 1 0
scfcge: actual 11-5-off 7.4855E-01 -1.560249441937E+02 3.1764E-04, end=1
ITER STEP NUMBER 12
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 12
Non-SCF iterations; k pt # 1 k= 0.12500 0.12500 0.12500 band
residuals:
res: 9.90E-11 2.39E-11 1.08E-10 1.25E-10 1.17E-10 8.45E-11 5.60E-11
9.59E-11
res: 2.33E-11 5.69E-11 5.73E-12 3.80E-11 1.53E-10 3.09E-10 2.03E-10
7.91E-11
res: 5.13E-10 1.01E-10 1.91E-10
ene: -7.12E-01 -6.87E-01 -2.91E-01 -2.83E-01 -2.78E-01 -2.77E-01 -2.70E-01
-2.67E-01
ene: -2.43E-01 -2.40E-01 -2.32E-01 -2.28E-01 -2.08E-01 -1.37E-01 -1.28E-01
-1.08E-01
ene: -7.55E-02 -7.51E-02 5.33E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 133
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.1175E-01 -6.8728E-01 -2.9081E-01 -2.8334E-01 -2.7771E-01 -2.7679E-01
-2.6980E-01 -2.6740E-01 -2.4308E-01 -2.4049E-01 -2.3209E-01 -2.2752E-01
-2.0827E-01 -1.3675E-01 -1.2808E-01 -1.0838E-01 -7.5498E-02 -7.5146E-02
5.3331E-02
Non-SCF iterations; k pt # 2 k= 0.37500 0.12500 0.12500 band
residuals:
res: 1.03E-10 2.49E-11 1.88E-10 1.56E-10 1.37E-10 1.38E-10 1.11E-10
7.94E-11
res: 1.02E-10 3.99E-11 2.80E-11 1.25E-10 1.24E-10 2.74E-10 1.93E-10
1.79E-10
res: 3.14E-10 3.21E-10 1.27E-08
ene: -6.92E-01 -6.83E-01 -2.90E-01 -2.81E-01 -2.74E-01 -2.64E-01 -2.56E-01
-2.55E-01
ene: -2.40E-01 -2.36E-01 -2.30E-01 -2.24E-01 -2.12E-01 -1.91E-01 -1.68E-01
-1.52E-01
ene: -1.10E-01 -1.02E-01 1.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 134
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.9224E-01 -6.8255E-01 -2.9024E-01 -2.8093E-01 -2.7437E-01 -2.6365E-01
-2.5636E-01 -2.5511E-01 -2.3991E-01 -2.3631E-01 -2.3041E-01 -2.2371E-01
-2.1178E-01 -1.9143E-01 -1.6767E-01 -1.5189E-01 -1.0956E-01 -1.0179E-01
1.5525E-01
Non-SCF iterations; k pt # 3 k= -0.37500 0.12500 0.12500 band
residuals:
res: 9.98E-11 2.28E-11 1.42E-10 1.41E-10 1.10E-10 9.11E-11 7.14E-11
1.07E-10
res: 8.18E-11 6.54E-11 1.35E-11 6.62E-11 1.58E-10 2.19E-10 3.19E-10
1.22E-10
res: 3.44E-10 2.35E-10 1.07E-09
ene: -7.01E-01 -6.84E-01 -2.92E-01 -2.83E-01 -2.76E-01 -2.70E-01 -2.62E-01
-2.59E-01
ene: -2.44E-01 -2.38E-01 -2.31E-01 -2.24E-01 -2.04E-01 -1.72E-01 -1.53E-01
-1.38E-01
ene: -9.26E-02 -8.89E-02 1.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 135
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.0128E-01 -6.8375E-01 -2.9218E-01 -2.8321E-01 -2.7553E-01 -2.7018E-01
-2.6164E-01 -2.5939E-01 -2.4410E-01 -2.3822E-01 -2.3150E-01 -2.2428E-01
-2.0371E-01 -1.7239E-01 -1.5264E-01 -1.3840E-01 -9.2571E-02 -8.8941E-02
1.0523E-01
Non-SCF iterations; k pt # 4 k= -0.12500 0.12500 0.12500 band
residuals:
res: 9.65E-11 2.26E-11 1.23E-10 6.61E-11 1.08E-10 1.21E-10 5.31E-11
9.75E-11
res: 1.81E-11 4.44E-12 3.29E-12 2.14E-11 1.27E-10 4.74E-10 5.75E-11
3.64E-10
res: 1.32E-10 7.71E-11 1.06E-10
ene: -7.18E-01 -6.90E-01 -2.88E-01 -2.82E-01 -2.81E-01 -2.78E-01 -2.75E-01
-2.74E-01
ene: -2.42E-01 -2.41E-01 -2.32E-01 -2.31E-01 -2.11E-01 -1.11E-01 -9.67E-02
-9.48E-02
ene: -6.77E-02 -6.42E-02 1.62E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 136
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.1842E-01 -6.9018E-01 -2.8793E-01 -2.8226E-01 -2.8078E-01 -2.7848E-01
-2.7547E-01 -2.7431E-01 -2.4155E-01 -2.4054E-01 -2.3235E-01 -2.3054E-01
-2.1098E-01 -1.1059E-01 -9.6711E-02 -9.4764E-02 -6.7708E-02 -6.4219E-02
1.6193E-02
Non-SCF iterations; k pt # 5 k= 0.37500 0.37500 0.12500 band
residuals:
res: 9.07E-11 2.83E-11 1.74E-10 7.77E-11 1.73E-10 1.90E-10 1.30E-10
4.66E-11
res: 1.05E-10 6.42E-11 7.95E-11 6.18E-11 1.65E-10 2.82E-10 1.86E-10
1.12E-10
res: 2.52E-10 1.99E-10 1.17E-06
ene: -6.87E-01 -6.83E-01 -2.85E-01 -2.74E-01 -2.70E-01 -2.62E-01 -2.52E-01
-2.51E-01
ene: -2.41E-01 -2.39E-01 -2.31E-01 -2.29E-01 -2.05E-01 -1.97E-01 -1.96E-01
-1.41E-01
ene: -1.30E-01 -1.18E-01 2.03E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 137
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.8732E-01 -6.8335E-01 -2.8484E-01 -2.7434E-01 -2.7039E-01 -2.6208E-01
-2.5204E-01 -2.5150E-01 -2.4077E-01 -2.3858E-01 -2.3065E-01 -2.2890E-01
-2.0495E-01 -1.9650E-01 -1.9583E-01 -1.4096E-01 -1.2951E-01 -1.1798E-01
2.0263E-01
Non-SCF iterations; k pt # 6 k= -0.37500 0.37500 0.12500 band
residuals:
res: 1.01E-10 2.31E-11 1.60E-10 1.29E-10 6.41E-11 1.09E-10 4.65E-11
1.07E-10
res: 1.15E-10 9.27E-12 2.37E-12 1.02E-10 1.14E-10 2.45E-10 2.48E-10
5.60E-11
res: 4.12E-10 6.14E-11 2.87E-09
ene: -6.98E-01 -6.83E-01 -2.95E-01 -2.84E-01 -2.74E-01 -2.65E-01 -2.60E-01
-2.57E-01
ene: -2.42E-01 -2.37E-01 -2.31E-01 -2.24E-01 -2.08E-01 -1.87E-01 -1.58E-01
-1.37E-01
ene: -9.63E-02 -8.94E-02 1.18E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 138
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.9770E-01 -6.8303E-01 -2.9486E-01 -2.8410E-01 -2.7439E-01 -2.6523E-01
-2.5973E-01 -2.5745E-01 -2.4155E-01 -2.3685E-01 -2.3137E-01 -2.2388E-01
-2.0823E-01 -1.8683E-01 -1.5828E-01 -1.3700E-01 -9.6335E-02 -8.9412E-02
1.1764E-01
Non-SCF iterations; k pt # 7 k= 0.12500 0.12500 0.37500 band
residuals:
res: 8.59E-11 3.11E-11 9.06E-11 1.18E-10 9.91E-11 8.24E-11 1.18E-10
6.18E-11
res: 1.72E-11 4.99E-11 9.74E-12 4.04E-11 7.79E-10 1.74E-10 9.92E-10
9.21E-11
res: 1.15E-10 1.48E-09 3.36E-09
ene: -7.05E-01 -6.95E-01 -2.94E-01 -2.92E-01 -2.78E-01 -2.78E-01 -2.74E-01
-2.73E-01
ene: -2.38E-01 -2.38E-01 -2.34E-01 -2.32E-01 -1.69E-01 -1.41E-01 -1.20E-01
-1.03E-01
ene: -9.01E-02 -8.67E-02 8.63E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 139
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.0470E-01 -6.9456E-01 -2.9414E-01 -2.9235E-01 -2.7793E-01 -2.7787E-01
-2.7365E-01 -2.7276E-01 -2.3807E-01 -2.3766E-01 -2.3425E-01 -2.3244E-01
-1.6940E-01 -1.4106E-01 -1.1988E-01 -1.0272E-01 -9.0128E-02 -8.6750E-02
8.6251E-02
Non-SCF iterations; k pt # 8 k= 0.37500 0.12500 0.37500 band
residuals:
res: 8.70E-11 2.09E-11 1.60E-10 1.30E-10 1.10E-10 1.61E-10 1.19E-10
1.44E-10
res: 9.47E-11 4.69E-11 7.47E-11 1.20E-10 1.20E-10 2.33E-10 3.55E-10
2.60E-10
res: 5.33E-10 2.44E-10 3.30E-08
ene: -6.89E-01 -6.85E-01 -2.94E-01 -2.92E-01 -2.71E-01 -2.66E-01 -2.62E-01
-2.61E-01
ene: -2.36E-01 -2.35E-01 -2.30E-01 -2.26E-01 -2.07E-01 -1.98E-01 -1.45E-01
-1.26E-01
ene: -1.20E-01 -1.01E-01 1.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 140
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.8910E-01 -6.8507E-01 -2.9438E-01 -2.9178E-01 -2.7120E-01 -2.6571E-01
-2.6180E-01 -2.6114E-01 -2.3618E-01 -2.3484E-01 -2.2976E-01 -2.2599E-01
-2.0726E-01 -1.9817E-01 -1.4543E-01 -1.2574E-01 -1.1970E-01 -1.0147E-01
1.5516E-01
Non-SCF iterations; k pt # 9 k= -0.37500 0.12500 0.37500 band
residuals:
res: 8.37E-11 2.68E-11 1.48E-10 1.39E-10 9.92E-11 1.56E-10 1.21E-10
8.00E-11
res: 5.57E-11 4.89E-11 2.13E-11 6.60E-11 3.60E-10 3.72E-10 5.70E-10
1.99E-10
res: 1.09E-09 1.71E-10 2.60E-08
ene: -6.96E-01 -6.89E-01 -2.96E-01 -2.93E-01 -2.74E-01 -2.72E-01 -2.68E-01
-2.66E-01
ene: -2.38E-01 -2.36E-01 -2.33E-01 -2.30E-01 -1.84E-01 -1.70E-01 -1.33E-01
-1.26E-01
ene: -1.06E-01 -9.61E-02 1.24E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 141
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.9602E-01 -6.8874E-01 -2.9567E-01 -2.9260E-01 -2.7420E-01 -2.7207E-01
-2.6807E-01 -2.6590E-01 -2.3768E-01 -2.3605E-01 -2.3329E-01 -2.3005E-01
-1.8356E-01 -1.6960E-01 -1.3291E-01 -1.2585E-01 -1.0630E-01 -9.6116E-02
1.2368E-01
Non-SCF iterations; k pt # 10 k= -0.12500 0.12500 0.37500 band
residuals:
res: 8.64E-11 3.23E-11 1.66E-10 1.55E-10 6.22E-11 9.96E-11 9.45E-11
5.66E-11
res: 1.90E-11 4.08E-12 3.58E-12 3.09E-11 1.25E-09 1.57E-10 1.53E-09
6.87E-11
res: 2.10E-10 8.61E-11 2.55E-08
ene: -7.10E-01 -6.99E-01 -2.91E-01 -2.90E-01 -2.81E-01 -2.80E-01 -2.78E-01
-2.78E-01
ene: -2.38E-01 -2.38E-01 -2.34E-01 -2.34E-01 -1.69E-01 -1.27E-01 -9.82E-02
-8.70E-02
ene: -8.07E-02 -7.36E-02 5.98E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 142
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.1044E-01 -6.9874E-01 -2.9128E-01 -2.9042E-01 -2.8092E-01 -2.8003E-01
-2.7814E-01 -2.7814E-01 -2.3785E-01 -2.3769E-01 -2.3425E-01 -2.3369E-01
-1.6924E-01 -1.2684E-01 -9.8197E-02 -8.7036E-02 -8.0701E-02 -7.3611E-02
5.9817E-02
Non-SCF iterations; k pt # 11 k= 0.37500 0.37500 0.37500 band
residuals:
res: 7.92E-11 2.13E-11 1.54E-10 1.21E-10 1.29E-10 1.74E-10 1.09E-10
1.25E-10
res: 1.24E-10 7.68E-11 4.82E-11 7.50E-11 1.12E-10 1.31E-10 3.04E-10
3.26E-10
res: 1.32E-10 1.53E-10 2.11E-06
ene: -6.86E-01 -6.84E-01 -2.86E-01 -2.83E-01 -2.76E-01 -2.68E-01 -2.57E-01
-2.57E-01
ene: -2.40E-01 -2.38E-01 -2.23E-01 -2.21E-01 -2.08E-01 -2.03E-01 -1.74E-01
-1.47E-01
ene: -1.16E-01 -1.06E-01 2.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 143
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.8579E-01 -6.8414E-01 -2.8606E-01 -2.8344E-01 -2.7583E-01 -2.6844E-01
-2.5668E-01 -2.5663E-01 -2.3956E-01 -2.3843E-01 -2.2347E-01 -2.2142E-01
-2.0794E-01 -2.0299E-01 -1.7418E-01 -1.4710E-01 -1.1574E-01 -1.0618E-01
2.0216E-01
Non-SCF iterations; k pt # 12 k= -0.37500 0.37500 0.37500 band
residuals:
res: 8.64E-11 2.48E-11 1.50E-10 1.43E-10 5.91E-11 1.47E-10 5.22E-11
1.92E-10
res: 1.23E-10 8.22E-12 5.48E-12 1.07E-10 1.26E-10 4.02E-10 6.41E-10
5.71E-11
res: 5.84E-11 1.16E-10 3.07E-08
ene: -6.93E-01 -6.87E-01 -2.98E-01 -2.95E-01 -2.71E-01 -2.67E-01 -2.65E-01
-2.65E-01
ene: -2.36E-01 -2.36E-01 -2.33E-01 -2.30E-01 -1.97E-01 -1.85E-01 -1.32E-01
-1.22E-01
ene: -1.03E-01 -9.99E-02 1.27E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 144
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.9321E-01 -6.8711E-01 -2.9814E-01 -2.9469E-01 -2.7080E-01 -2.6730E-01
-2.6479E-01 -2.6475E-01 -2.3611E-01 -2.3556E-01 -2.3341E-01 -2.2970E-01
-1.9660E-01 -1.8514E-01 -1.3158E-01 -1.2219E-01 -1.0269E-01 -9.9937E-02
1.2702E-01
,Min el dens= 3.8137E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.2083
,Max el dens= 1.3981E+00 el/bohr^3 at reduced coord. 0.4667 0.7667 0.0208
ETOT 12 -156.02494425207 -5.838E-08 2.107E-06 1.357E-04 4.869E-05
1.179E-03
scprqt: <Vxc>= -4.4256865E-01 hartree
nlinear, ilinear 1 0
compute new search direction
scfcge: actual 12-5-off 7.4855E-01 -1.560249442521E+02 6.8725E-05, end=2
ITER STEP NUMBER 13
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 13
Non-SCF iterations; k pt # 1 k= 0.12500 0.12500 0.12500 band
residuals:
res: 3.33E-12 8.36E-13 3.62E-12 3.58E-12 3.22E-12 3.10E-12 2.12E-12
2.72E-12
res: 5.82E-13 7.12E-13 2.00E-13 1.30E-12 6.70E-12 1.09E-11 6.13E-12
2.70E-12
res: 1.38E-11 4.93E-12 6.56E-12
ene: -7.12E-01 -6.87E-01 -2.91E-01 -2.83E-01 -2.78E-01 -2.77E-01 -2.70E-01
-2.67E-01
ene: -2.43E-01 -2.40E-01 -2.32E-01 -2.28E-01 -2.08E-01 -1.37E-01 -1.28E-01
-1.08E-01
ene: -7.55E-02 -7.51E-02 5.33E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 145
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.1175E-01 -6.8728E-01 -2.9081E-01 -2.8334E-01 -2.7771E-01 -2.7678E-01
-2.6980E-01 -2.6740E-01 -2.4308E-01 -2.4049E-01 -2.3209E-01 -2.2752E-01
-2.0826E-01 -1.3675E-01 -1.2808E-01 -1.0838E-01 -7.5498E-02 -7.5146E-02
5.3329E-02
Non-SCF iterations; k pt # 2 k= 0.37500 0.12500 0.12500 band
residuals:
res: 3.65E-12 8.41E-13 5.27E-12 5.08E-12 4.48E-12 4.36E-12 4.13E-12
2.67E-12
res: 4.25E-12 1.37E-12 9.32E-13 7.05E-12 5.01E-12 7.80E-12 7.02E-12
6.97E-12
res: 1.10E-11 1.10E-11 2.68E-09
ene: -6.92E-01 -6.83E-01 -2.90E-01 -2.81E-01 -2.74E-01 -2.64E-01 -2.56E-01
-2.55E-01
ene: -2.40E-01 -2.36E-01 -2.30E-01 -2.24E-01 -2.12E-01 -1.91E-01 -1.68E-01
-1.52E-01
ene: -1.10E-01 -1.02E-01 1.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 146
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.9224E-01 -6.8255E-01 -2.9023E-01 -2.8093E-01 -2.7436E-01 -2.6364E-01
-2.5636E-01 -2.5511E-01 -2.3990E-01 -2.3631E-01 -2.3041E-01 -2.2371E-01
-2.1178E-01 -1.9143E-01 -1.6767E-01 -1.5189E-01 -1.0956E-01 -1.0179E-01
1.5525E-01
Non-SCF iterations; k pt # 3 k= -0.37500 0.12500 0.12500 band
residuals:
res: 3.46E-12 8.22E-13 4.29E-12 4.36E-12 4.03E-12 3.15E-12 2.84E-12
3.37E-12
res: 2.37E-12 1.11E-12 2.24E-13 2.94E-12 4.09E-12 8.88E-12 9.97E-12
4.66E-12
res: 1.30E-11 1.21E-11 8.89E-11
ene: -7.01E-01 -6.84E-01 -2.92E-01 -2.83E-01 -2.76E-01 -2.70E-01 -2.62E-01
-2.59E-01
ene: -2.44E-01 -2.38E-01 -2.31E-01 -2.24E-01 -2.04E-01 -1.72E-01 -1.53E-01
-1.38E-01
ene: -9.26E-02 -8.89E-02 1.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 147
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.0128E-01 -6.8375E-01 -2.9218E-01 -2.8321E-01 -2.7553E-01 -2.7017E-01
-2.6163E-01 -2.5938E-01 -2.4410E-01 -2.3822E-01 -2.3149E-01 -2.2428E-01
-2.0371E-01 -1.7239E-01 -1.5264E-01 -1.3840E-01 -9.2571E-02 -8.8941E-02
1.0522E-01
Non-SCF iterations; k pt # 4 k= -0.12500 0.12500 0.12500 band
residuals:
res: 3.22E-12 7.92E-13 3.69E-12 2.56E-12 3.14E-12 4.02E-12 2.08E-12
2.31E-12
res: 7.96E-13 1.02E-13 1.69E-13 1.01E-12 9.33E-12 1.39E-11 2.89E-12
1.68E-11
res: 1.03E-11 3.55E-12 5.05E-12
ene: -7.18E-01 -6.90E-01 -2.88E-01 -2.82E-01 -2.81E-01 -2.78E-01 -2.75E-01
-2.74E-01
ene: -2.42E-01 -2.41E-01 -2.32E-01 -2.31E-01 -2.11E-01 -1.11E-01 -9.67E-02
-9.48E-02
ene: -6.77E-02 -6.42E-02 1.62E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 148
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.1842E-01 -6.9018E-01 -2.8793E-01 -2.8226E-01 -2.8078E-01 -2.7848E-01
-2.7547E-01 -2.7431E-01 -2.4154E-01 -2.4054E-01 -2.3235E-01 -2.3053E-01
-2.1098E-01 -1.1059E-01 -9.6711E-02 -9.4764E-02 -6.7708E-02 -6.4219E-02
1.6191E-02
Non-SCF iterations; k pt # 5 k= 0.37500 0.37500 0.12500 band
residuals:
res: 3.19E-12 8.95E-13 4.99E-12 3.42E-12 4.74E-12 6.02E-12 3.84E-12
2.87E-12
res: 4.51E-12 1.80E-12 2.75E-12 2.81E-12 9.09E-12 9.51E-12 5.33E-12
5.93E-12
res: 6.77E-12 8.52E-12 6.29E-07
ene: -6.87E-01 -6.83E-01 -2.85E-01 -2.74E-01 -2.70E-01 -2.62E-01 -2.52E-01
-2.51E-01
ene: -2.41E-01 -2.39E-01 -2.31E-01 -2.29E-01 -2.05E-01 -1.97E-01 -1.96E-01
-1.41E-01
ene: -1.30E-01 -1.18E-01 2.03E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 149
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.8732E-01 -6.8335E-01 -2.8484E-01 -2.7433E-01 -2.7039E-01 -2.6208E-01
-2.5204E-01 -2.5149E-01 -2.4077E-01 -2.3858E-01 -2.3065E-01 -2.2890E-01
-2.0495E-01 -1.9650E-01 -1.9583E-01 -1.4096E-01 -1.2951E-01 -1.1798E-01
2.0263E-01
Non-SCF iterations; k pt # 6 k= -0.37500 0.37500 0.12500 band
residuals:
res: 3.55E-12 8.18E-13 4.25E-12 4.83E-12 2.54E-12 3.71E-12 1.97E-12
4.13E-12
res: 4.21E-12 2.55E-13 6.27E-14 5.21E-12 4.22E-12 6.50E-12 7.94E-12
2.49E-12
res: 1.69E-11 2.79E-12 2.04E-10
ene: -6.98E-01 -6.83E-01 -2.95E-01 -2.84E-01 -2.74E-01 -2.65E-01 -2.60E-01
-2.57E-01
ene: -2.42E-01 -2.37E-01 -2.31E-01 -2.24E-01 -2.08E-01 -1.87E-01 -1.58E-01
-1.37E-01
ene: -9.63E-02 -8.94E-02 1.18E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 150
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.9770E-01 -6.8303E-01 -2.9486E-01 -2.8409E-01 -2.7438E-01 -2.6522E-01
-2.5973E-01 -2.5745E-01 -2.4154E-01 -2.3685E-01 -2.3137E-01 -2.2388E-01
-2.0823E-01 -1.8683E-01 -1.5828E-01 -1.3700E-01 -9.6335E-02 -8.9413E-02
1.1763E-01
Non-SCF iterations; k pt # 7 k= 0.12500 0.12500 0.37500 band
residuals:
res: 2.89E-12 1.10E-12 3.27E-12 3.04E-12 4.13E-12 3.16E-12 4.93E-12
2.34E-12
res: 5.18E-13 9.55E-13 2.28E-13 1.57E-12 2.34E-11 6.05E-12 2.35E-11
3.41E-12
res: 5.82E-12 3.19E-11 2.72E-10
ene: -7.05E-01 -6.95E-01 -2.94E-01 -2.92E-01 -2.78E-01 -2.78E-01 -2.74E-01
-2.73E-01
ene: -2.38E-01 -2.38E-01 -2.34E-01 -2.32E-01 -1.69E-01 -1.41E-01 -1.20E-01
-1.03E-01
ene: -9.01E-02 -8.68E-02 8.62E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 151
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.0470E-01 -6.9456E-01 -2.9414E-01 -2.9235E-01 -2.7792E-01 -2.7787E-01
-2.7365E-01 -2.7276E-01 -2.3807E-01 -2.3766E-01 -2.3425E-01 -2.3244E-01
-1.6940E-01 -1.4106E-01 -1.1988E-01 -1.0272E-01 -9.0128E-02 -8.6750E-02
8.6249E-02
Non-SCF iterations; k pt # 8 k= 0.37500 0.12500 0.37500 band
residuals:
res: 3.06E-12 7.67E-13 5.01E-12 4.80E-12 4.52E-12 6.08E-12 4.12E-12
5.43E-12
res: 3.71E-12 1.46E-12 3.20E-12 7.24E-12 6.92E-12 9.15E-12 1.09E-11
9.25E-12
res: 1.41E-11 1.09E-11 3.41E-09
ene: -6.89E-01 -6.85E-01 -2.94E-01 -2.92E-01 -2.71E-01 -2.66E-01 -2.62E-01
-2.61E-01
ene: -2.36E-01 -2.35E-01 -2.30E-01 -2.26E-01 -2.07E-01 -1.98E-01 -1.45E-01
-1.26E-01
ene: -1.20E-01 -1.01E-01 1.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 152
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.8910E-01 -6.8507E-01 -2.9438E-01 -2.9177E-01 -2.7119E-01 -2.6571E-01
-2.6180E-01 -2.6114E-01 -2.3618E-01 -2.3483E-01 -2.2976E-01 -2.2599E-01
-2.0726E-01 -1.9816E-01 -1.4543E-01 -1.2574E-01 -1.1970E-01 -1.0147E-01
1.5516E-01
Non-SCF iterations; k pt # 9 k= -0.37500 0.12500 0.37500 band
residuals:
res: 2.92E-12 9.40E-13 3.82E-12 3.89E-12 3.64E-12 4.86E-12 6.21E-12
3.91E-12
res: 1.66E-12 9.00E-13 4.50E-13 3.48E-12 1.14E-11 1.20E-11 1.69E-11
1.10E-11
res: 2.55E-11 1.08E-11 2.35E-09
ene: -6.96E-01 -6.89E-01 -2.96E-01 -2.93E-01 -2.74E-01 -2.72E-01 -2.68E-01
-2.66E-01
ene: -2.38E-01 -2.36E-01 -2.33E-01 -2.30E-01 -1.84E-01 -1.70E-01 -1.33E-01
-1.26E-01
ene: -1.06E-01 -9.61E-02 1.24E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 153
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.9602E-01 -6.8874E-01 -2.9567E-01 -2.9259E-01 -2.7420E-01 -2.7207E-01
-2.6807E-01 -2.6590E-01 -2.3767E-01 -2.3605E-01 -2.3329E-01 -2.3005E-01
-1.8356E-01 -1.6960E-01 -1.3291E-01 -1.2585E-01 -1.0630E-01 -9.6116E-02
1.2368E-01
Non-SCF iterations; k pt # 10 k= -0.12500 0.12500 0.37500 band
residuals:
res: 2.88E-12 1.14E-12 4.48E-12 3.73E-12 2.53E-12 4.34E-12 4.76E-12
2.32E-12
res: 1.09E-12 1.54E-13 1.52E-13 7.21E-13 3.12E-11 6.21E-12 4.87E-11
7.50E-12
res: 2.69E-11 1.56E-11 2.02E-08
ene: -7.10E-01 -6.99E-01 -2.91E-01 -2.90E-01 -2.81E-01 -2.80E-01 -2.78E-01
-2.78E-01
ene: -2.38E-01 -2.38E-01 -2.34E-01 -2.34E-01 -1.69E-01 -1.27E-01 -9.82E-02
-8.70E-02
ene: -8.07E-02 -7.36E-02 5.98E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 154
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.1044E-01 -6.9875E-01 -2.9128E-01 -2.9042E-01 -2.8092E-01 -2.8003E-01
-2.7814E-01 -2.7813E-01 -2.3784E-01 -2.3769E-01 -2.3425E-01 -2.3368E-01
-1.6924E-01 -1.2684E-01 -9.8196E-02 -8.7036E-02 -8.0701E-02 -7.3612E-02
5.9814E-02
Non-SCF iterations; k pt # 11 k= 0.37500 0.37500 0.37500 band
residuals:
res: 2.75E-12 7.06E-13 5.02E-12 4.51E-12 5.25E-12 6.95E-12 4.61E-12
3.84E-12
res: 4.60E-12 2.19E-12 1.64E-12 4.40E-12 6.76E-12 4.89E-12 9.79E-12
9.47E-12
res: 7.16E-12 7.86E-12 1.41E-06
ene: -6.86E-01 -6.84E-01 -2.86E-01 -2.83E-01 -2.76E-01 -2.68E-01 -2.57E-01
-2.57E-01
ene: -2.40E-01 -2.38E-01 -2.23E-01 -2.21E-01 -2.08E-01 -2.03E-01 -1.74E-01
-1.47E-01
ene: -1.16E-01 -1.06E-01 2.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 155
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.8579E-01 -6.8414E-01 -2.8606E-01 -2.8343E-01 -2.7583E-01 -2.6844E-01
-2.5668E-01 -2.5663E-01 -2.3956E-01 -2.3843E-01 -2.2347E-01 -2.2142E-01
-2.0793E-01 -2.0299E-01 -1.7418E-01 -1.4710E-01 -1.1574E-01 -1.0618E-01
2.0215E-01
Non-SCF iterations; k pt # 12 k= -0.37500 0.37500 0.37500 band
residuals:
res: 3.03E-12 8.68E-13 3.72E-12 4.69E-12 2.43E-12 5.50E-12 2.24E-12
7.11E-12
res: 3.62E-12 2.12E-13 1.48E-13 6.32E-12 7.35E-12 1.25E-11 1.81E-11
2.94E-12
res: 3.08E-12 6.10E-12 4.13E-09
ene: -6.93E-01 -6.87E-01 -2.98E-01 -2.95E-01 -2.71E-01 -2.67E-01 -2.65E-01
-2.65E-01
ene: -2.36E-01 -2.36E-01 -2.33E-01 -2.30E-01 -1.97E-01 -1.85E-01 -1.32E-01
-1.22E-01
ene: -1.03E-01 -9.99E-02 1.27E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 156
eigenvalues (hartree) for 19 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.9321E-01 -6.8711E-01 -2.9814E-01 -2.9469E-01 -2.7079E-01 -2.6729E-01
-2.6479E-01 -2.6475E-01 -2.3611E-01 -2.3555E-01 -2.3341E-01 -2.2970E-01
-1.9660E-01 -1.8514E-01 -1.3158E-01 -1.2219E-01 -1.0269E-01 -9.9937E-02
1.2702E-01
,Min el dens= 3.8142E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.2083
,Max el dens= 1.3981E+00 el/bohr^3 at reduced coord. 0.4667 0.7667 0.0208
ETOT 13 -156.02494425632 -4.246E-09 1.409E-06 8.700E-05 3.458E-06
1.183E-03
scprqt: <Vxc>= -4.4256919E-01 hartree
At SCF step 13, etot is converged :
for the second time, diff in etot= 4.246E-09 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.52726065E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.52726067E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.49902452E-04 sigma(2 1)= 0.00000000E+00
ioarr: writing density data
ioarr: file name is ZnOo_DS1_DEN
ioarr: data written to disk file ZnOo_DS1_DEN
================================================================================
----iterations are completed or convergence reached----
outwf : write wavefunction to file ZnOo_DS1_WFK
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.52726065E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.52726067E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.49902452E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.3292E+01
GPa]
- sigma(1 1)= 1.33196580E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.33196581E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.32365845E+01 sigma(2 1)= 0.00000000E+00
gstate : exiting
================================================================================
== DATASET 2
==================================================================
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
iofn2 : deduce lmnmax = 8, lnmax = 2,
lmnmaxso= 8, lnmaxso= 2.
Unit cell volume ucvol= 3.1030588E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 48
ecut(hartree)= 30.000 => boxcut(ratio)= 2.00162
wfconv: 150 bands initialized randomly with npw= 2440, for ikpt= 1
wfconv: 150 bands initialized randomly with npw= 2425, for ikpt= 2
wfconv: 150 bands initialized randomly with npw= 2427, for ikpt= 3
wfconv: 150 bands initialized randomly with npw= 2438, for ikpt= 4
wfconv: 150 bands initialized randomly with npw= 2435, for ikpt= 5
wfconv: 150 bands initialized randomly with npw= 2442, for ikpt= 6
wfconv: 150 bands initialized randomly with npw= 2442, for ikpt= 7
wfconv: 150 bands initialized randomly with npw= 2438, for ikpt= 8
wfconv: 150 bands initialized randomly with npw= 2443, for ikpt= 9
wfconv: 150 bands initialized randomly with npw= 2440, for ikpt= 10
wfconv: 150 bands initialized randomly with npw= 2442, for ikpt= 11
wfconv: 150 bands initialized randomly with npw= 2429, for ikpt= 12
wfconv: 150 bands initialized randomly with npw= 2443, for ikpt= 13
wfconv: 150 bands initialized randomly with npw= 2424, for ikpt= 14
wfconv: 150 bands initialized randomly with npw= 2439, for ikpt= 15
wfconv: 150 bands initialized randomly with npw= 2439, for ikpt= 16
wfconv: 150 bands initialized randomly with npw= 2443, for ikpt= 17
wfconv: 150 bands initialized randomly with npw= 2426, for ikpt= 18
wfconv: 150 bands initialized randomly with npw= 2428, for ikpt= 19
symatm: atom number 1 is reached starting at atom
1 2 2 1 1 2 2 1 1 2 2 1
symatm: atom number 2 is reached starting at atom
2 1 1 2 2 1 1 2 2 1 1 2
symatm: atom number 3 is reached starting at atom
3 4 4 3 3 4 4 3 3 4 4 3
symatm: atom number 4 is reached starting at atom
4 3 3 4 4 3 3 4 4 3 3 4
ioarr: reading density data
ioarr: file name is ZnOo_DS1_DEN
================================================================================
- hdr_check: checking restart file header for consistency -
current calculation restart file
------------------- ------------
calculation expects a density | input file contains a density
ABINIT code version 4.1.2 | ABINIT code version 4.1.2
date 20030708 bantot 2850 natom 4 | date 20030708 bantot 228 natom
4
nkpt 19 nsym 12 ngfft 30, 30, 48 | nkpt 12 nsym 12 ngfft 30, 30, 48
ntypat 2 ecut_eff 30.0000000 | ntypat 2 ecut_eff 30.0000000
rprimd: | rprimd:
5.2564610 -3.0348192 0.0000000 | 5.2564610 -3.0348192
0.0000000
0.0000000 6.0696383 0.0000000 | 0.0000000 6.0696383
0.0000000
0.0000000 0.0000000 9.7259884 | 0.0000000 0.0000000
9.7259884
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
symrel: | symrel:
1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1
-1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
-1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1
1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1
0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1
1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1
typat: | typat:
1 1 2 2 | 1 1 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 0.5000000 | 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.5000000 | 0.0000000 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
0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.5000000 | 0.0000000 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
0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
znucl: | znucl:
30.00 8.00 | 30.00 8.00
pseudopotential atom type 1: | pseudopotential atom type 1:
pspso 1 pspxc 1 | pspso 1 pspxc 1
pspdat 940714 pspcod 1 zion 12.0 | pspdat 940714 pspcod 1 zion
12.0
pseudopotential atom type 2: | pseudopotential atom type 2:
pspso 1 pspxc 1 | pspso 1 pspxc 1
pspdat 940714 pspcod 1 zion 6.0 | pspdat 940714 pspcod 1 zion
6.0
xred: | xred:
0.3333333 0.6666667 0.0000000 | 0.3333333 0.6666667
0.0000000
0.6666667 0.3333333 0.5000000 | 0.6666667 0.3333333
0.5000000
0.3333333 0.6666667 0.3826000 | 0.3333333 0.6666667
0.3826000
0.6666667 0.3333333 0.8826000 | 0.6666667 0.3333333
0.8826000
hdr_check: Density/Potential file is OK for restart of calculation
================================================================================
ioarr: data read from disk file ZnOo_DS1_DEN
================================================================================
ewald : nr and ng are 2 and 24
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 48
ecut(hartree)= 30.000 => boxcut(ratio)= 2.00162
vtorho : nnsclo_now= 30, note that nnsclo,dbl_nnsclo,istep= 0 0 1
Non-SCF iterations; k pt # 1 k= -0.37500 0.12500 -0.25000 band
residuals:
res: 1.58E+00 1.79E+00 2.19E+00 1.96E+00 2.09E+00 2.43E+00 2.32E+00
1.66E+00
res: 1.87E+00 1.80E+00 1.78E+00 2.05E+00 2.04E+00 2.24E+00 2.06E+00
1.82E+00
res: 1.91E+00 1.93E+00 1.84E+00 2.16E+00 2.10E+00 1.99E+00 2.09E+00
1.85E+00
res: 1.91E+00 2.15E+00 1.99E+00 1.93E+00 1.91E+00 1.91E+00 1.70E+00
2.00E+00
res: 2.00E+00 2.12E+00 1.90E+00 1.76E+00 1.85E+00 1.84E+00 2.04E+00
1.54E+00
res: 1.92E+00 1.91E+00 1.98E+00 2.08E+00 1.95E+00 1.90E+00 1.71E+00
1.99E+00
res: 2.06E+00 1.88E+00 1.98E+00 1.74E+00 2.09E+00 1.90E+00 1.70E+00
1.90E+00
res: 1.69E+00 1.78E+00 1.69E+00 1.96E+00 2.31E+00 1.64E+00 2.01E+00
1.83E+00
res: 1.71E+00 1.96E+00 1.81E+00 1.49E+00 1.93E+00 2.04E+00 2.11E+00
1.77E+00
res: 1.53E+00 1.65E+00 1.75E+00 1.76E+00 1.70E+00 1.70E+00 1.50E+00
1.73E+00
res: 1.88E+00 1.95E+00 1.68E+00 1.80E+00 1.59E+00 1.57E+00 1.62E+00
1.47E+00
res: 1.75E+00 1.43E+00 1.82E+00 1.74E+00 1.63E+00 1.51E+00 1.65E+00
1.76E+00
res: 1.64E+00 2.03E+00 1.61E+00 1.53E+00 1.67E+00 1.76E+00 1.70E+00
1.54E+00
res: 1.48E+00 1.46E+00 1.68E+00 1.44E+00 1.57E+00 1.36E+00 1.28E+00
1.53E+00
res: 1.58E+00 1.43E+00 1.53E+00 1.32E+00 1.31E+00 1.46E+00 1.39E+00
1.44E+00
res: 1.47E+00 1.39E+00 1.43E+00 1.29E+00 1.45E+00 1.32E+00 1.32E+00
1.35E+00
res: 1.34E+00 1.50E+00 1.26E+00 1.48E+00 1.34E+00 1.43E+00 1.37E+00
1.56E+00
res: 1.38E+00 1.50E+00 1.31E+00 1.51E+00 1.08E+00 1.72E+00 1.26E+00
1.29E+00
res: 1.22E+00 1.42E+00 1.27E+00 1.37E+00 1.29E+00 1.25E+00
ene: -6.15E-01 -5.83E-01 -2.11E-01 -2.06E-01 -1.84E-01 -1.67E-01 -1.51E-01
-1.18E-01
ene: -1.01E-01 -8.59E-02 -6.36E-02 -3.06E-02 -2.69E-02 7.67E-03 3.11E-02
5.99E-02
ene: 6.98E-02 1.26E-01 2.21E-01 2.73E-01 3.55E-01 3.65E-01 4.39E-01
4.71E-01
ene: 4.91E-01 5.75E-01 6.00E-01 6.77E-01 7.80E-01 8.31E-01 8.67E-01
8.92E-01
ene: 9.69E-01 9.92E-01 1.02E+00 1.06E+00 1.08E+00 1.11E+00 1.16E+00
1.17E+00
ene: 1.18E+00 1.27E+00 1.32E+00 1.36E+00 1.41E+00 1.45E+00 1.48E+00
1.51E+00
ene: 1.55E+00 1.58E+00 1.62E+00 1.64E+00 1.69E+00 1.71E+00 1.75E+00
1.78E+00
ene: 1.81E+00 1.84E+00 1.87E+00 1.89E+00 1.93E+00 1.97E+00 1.99E+00
2.03E+00
ene: 2.04E+00 2.07E+00 2.10E+00 2.12E+00 2.16E+00 2.18E+00 2.20E+00
2.22E+00
ene: 2.25E+00 2.28E+00 2.31E+00 2.33E+00 2.36E+00 2.41E+00 2.45E+00
2.46E+00
ene: 2.47E+00 2.51E+00 2.55E+00 2.58E+00 2.60E+00 2.64E+00 2.66E+00
2.69E+00
ene: 2.72E+00 2.74E+00 2.77E+00 2.80E+00 2.83E+00 2.84E+00 2.88E+00
2.90E+00
ene: 2.92E+00 2.96E+00 2.97E+00 3.00E+00 3.05E+00 3.07E+00 3.09E+00
3.10E+00
ene: 3.16E+00 3.18E+00 3.20E+00 3.23E+00 3.24E+00 3.27E+00 3.28E+00
3.34E+00
ene: 3.36E+00 3.41E+00 3.42E+00 3.47E+00 3.49E+00 3.51E+00 3.54E+00
3.56E+00
ene: 3.60E+00 3.62E+00 3.64E+00 3.68E+00 3.69E+00 3.73E+00 3.75E+00
3.77E+00
ene: 3.80E+00 3.84E+00 3.86E+00 3.87E+00 3.91E+00 3.94E+00 3.98E+00
4.01E+00
ene: 4.03E+00 4.07E+00 4.09E+00 4.13E+00 4.21E+00 4.22E+00 4.27E+00
4.32E+00
ene: 4.36E+00 4.41E+00 4.44E+00 4.54E+00 4.59E+00 4.71E+00
res: 1.86E-02 2.43E-02 1.29E-02 1.18E-02 1.43E-02 1.23E-02 1.95E-02
2.23E-02
res: 2.22E-02 2.57E-02 3.02E-02 3.17E-02 3.94E-02 3.29E-02 4.12E-02
4.60E-02
res: 4.85E-02 6.06E-02 2.89E-02 2.03E-02 2.58E-02 2.19E-02 2.03E-02
2.62E-02
res: 2.33E-02 2.29E-02 1.98E-02 1.71E-02 2.55E-02 1.68E-02 1.27E-02
1.75E-02
res: 1.48E-02 1.70E-02 1.20E-02 1.46E-02 1.81E-02 1.37E-02 2.01E-02
2.26E-02
res: 2.01E-02 1.78E-02 1.60E-02 1.62E-02 1.95E-02 1.55E-02 2.21E-02
2.36E-02
res: 1.33E-02 1.40E-02 1.99E-02 2.32E-02 1.47E-02 1.59E-02 1.82E-02
1.37E-02
res: 1.78E-02 1.70E-02 1.60E-02 2.14E-02 1.75E-02 2.52E-02 2.14E-02
1.51E-02
res: 1.91E-02 1.70E-02 1.92E-02 2.16E-02 2.02E-02 2.15E-02 2.57E-02
2.07E-02
res: 1.91E-02 2.75E-02 2.84E-02 1.96E-02 1.46E-02 1.72E-02 1.81E-02
1.95E-02
res: 1.24E-02 2.40E-02 1.89E-02 1.74E-02 2.44E-02 2.17E-02 1.69E-02
1.52E-02
res: 2.99E-02 2.27E-02 1.85E-02 2.39E-02 2.87E-02 2.15E-02 3.26E-02
2.88E-02
res: 3.03E-02 4.06E-02 3.19E-02 4.42E-02 3.22E-02 3.66E-02 3.64E-02
3.44E-02
res: 3.55E-02 2.74E-02 4.31E-02 3.68E-02 4.19E-02 2.62E-02 3.89E-02
2.89E-02
res: 4.04E-02 5.54E-02 3.55E-02 4.69E-02 5.51E-02 5.44E-02 5.40E-02
4.67E-02
res: 5.67E-02 6.74E-02 5.08E-02 5.40E-02 7.80E-02 7.58E-02 6.92E-02
5.33E-02
res: 6.55E-02 6.28E-02 6.15E-02 8.61E-02 9.78E-02 7.51E-02 6.04E-02
9.33E-02
res: 5.52E-02 8.88E-02 8.48E-02 6.32E-02 8.83E-02 7.66E-02 9.08E-02
9.17E-02
res: 9.20E-02 1.16E-01 1.16E-01 1.09E-01 1.43E-01 1.16E-01
ene: -6.97E-01 -6.83E-01 -2.92E-01 -2.86E-01 -2.73E-01 -2.70E-01 -2.64E-01
-2.61E-01
ene: -2.39E-01 -2.35E-01 -2.29E-01 -2.24E-01 -1.90E-01 -1.65E-01 -1.47E-01
-1.32E-01
ene: -9.68E-02 -8.71E-02 1.14E-01 1.93E-01 2.62E-01 2.79E-01 3.53E-01
3.83E-01
ene: 4.08E-01 4.90E-01 5.32E-01 6.14E-01 6.94E-01 7.70E-01 8.05E-01
8.15E-01
ene: 9.03E-01 9.34E-01 9.60E-01 9.87E-01 1.02E+00 1.05E+00 1.07E+00
1.10E+00
ene: 1.12E+00 1.20E+00 1.25E+00 1.30E+00 1.34E+00 1.39E+00 1.40E+00
1.44E+00
ene: 1.49E+00 1.52E+00 1.54E+00 1.56E+00 1.62E+00 1.65E+00 1.68E+00
1.73E+00
ene: 1.74E+00 1.77E+00 1.81E+00 1.82E+00 1.86E+00 1.89E+00 1.91E+00
1.97E+00
ene: 1.98E+00 2.00E+00 2.03E+00 2.04E+00 2.10E+00 2.11E+00 2.13E+00
2.16E+00
ene: 2.18E+00 2.20E+00 2.24E+00 2.27E+00 2.31E+00 2.35E+00 2.40E+00
2.41E+00
ene: 2.43E+00 2.45E+00 2.49E+00 2.52E+00 2.54E+00 2.57E+00 2.60E+00
2.63E+00
ene: 2.64E+00 2.68E+00 2.72E+00 2.73E+00 2.76E+00 2.77E+00 2.80E+00
2.82E+00
ene: 2.85E+00 2.87E+00 2.89E+00 2.91E+00 2.96E+00 2.98E+00 3.00E+00
3.03E+00
ene: 3.07E+00 3.09E+00 3.12E+00 3.14E+00 3.18E+00 3.19E+00 3.22E+00
3.26E+00
ene: 3.27E+00 3.30E+00 3.32E+00 3.36E+00 3.37E+00 3.40E+00 3.43E+00
3.47E+00
ene: 3.49E+00 3.50E+00 3.53E+00 3.55E+00 3.57E+00 3.59E+00 3.62E+00
3.64E+00
ene: 3.68E+00 3.69E+00 3.71E+00 3.71E+00 3.75E+00 3.76E+00 3.78E+00
3.83E+00
ene: 3.84E+00 3.88E+00 3.91E+00 3.93E+00 3.94E+00 3.97E+00 3.99E+00
4.02E+00
ene: 4.04E+00 4.07E+00 4.09E+00 4.11E+00 4.16E+00 4.21E+00
res: 1.37E-02 1.79E-02 1.16E-02 1.37E-02 1.46E-02 8.61E-03 1.16E-02
1.74E-02
res: 1.75E-02 1.85E-02 2.11E-02 2.20E-02 1.99E-02 1.51E-02 1.28E-02
1.38E-02
res: 1.02E-02 1.82E-02 1.53E-02 8.72E-03 1.17E-02 8.09E-03 1.24E-02
8.96E-03
res: 8.31E-03 9.53E-03 6.81E-03 7.53E-03 1.12E-02 5.94E-03 5.66E-03
8.77E-03
res: 8.12E-03 4.72E-03 6.85E-03 6.78E-03 5.17E-03 1.04E-02 8.38E-03
6.60E-03
res: 5.34E-03 7.53E-03 6.04E-03 8.15E-03 8.68E-03 1.04E-02 6.65E-03
7.56E-03
res: 5.70E-03 6.66E-03 1.06E-02 8.80E-03 6.20E-03 6.42E-03 9.28E-03
6.54E-03
res: 9.66E-03 7.32E-03 8.86E-03 9.46E-03 6.77E-03 1.05E-02 1.15E-02
7.86E-03
res: 6.84E-03 1.04E-02 1.51E-02 7.46E-03 8.24E-03 1.04E-02 9.90E-03
8.02E-03
res: 8.10E-03 7.35E-03 9.39E-03 9.31E-03 6.67E-03 9.74E-03 9.12E-03
9.51E-03
res: 7.03E-03 8.17E-03 1.31E-02 9.14E-03 1.50E-02 9.24E-03 1.33E-02
1.43E-02
res: 1.12E-02 9.59E-03 1.15E-02 1.69E-02 1.45E-02 1.95E-02 1.32E-02
2.11E-02
res: 1.68E-02 1.77E-02 1.92E-02 1.85E-02 2.77E-02 1.73E-02 1.77E-02
1.61E-02
res: 2.38E-02 2.43E-02 2.38E-02 1.81E-02 1.70E-02 2.39E-02 1.89E-02
2.63E-02
res: 2.36E-02 3.23E-02 3.96E-02 2.74E-02 3.37E-02 3.68E-02 3.09E-02
3.38E-02
res: 3.33E-02 2.78E-02 3.72E-02 3.43E-02 3.17E-02 3.52E-02 4.23E-02
3.82E-02
res: 4.34E-02 3.62E-02 4.42E-02 4.12E-02 3.84E-02 4.29E-02 4.23E-02
4.47E-02
res: 4.39E-02 5.46E-02 4.20E-02 4.74E-02 5.01E-02 5.53E-02 5.36E-02
5.29E-02
res: 6.15E-02 5.55E-02 5.58E-02 6.17E-02 6.43E-02 6.31E-02
ene: -6.97E-01 -6.83E-01 -2.92E-01 -2.86E-01 -2.73E-01 -2.70E-01 -2.64E-01
-2.61E-01
ene: -2.39E-01 -2.35E-01 -2.29E-01 -2.24E-01 -1.90E-01 -1.65E-01 -1.47E-01
-1.32E-01
ene: -9.68E-02 -8.71E-02 1.14E-01 1.93E-01 2.62E-01 2.79E-01 3.53E-01
3.83E-01
ene: 4.08E-01 4.90E-01 5.32E-01 6.14E-01 6.94E-01 7.70E-01 8.05E-01
8.15E-01
ene: 9.03E-01 9.34E-01 9.60E-01 9.87E-01 1.02E+00 1.05E+00 1.07E+00
1.10E+00
ene: 1.12E+00 1.20E+00 1.25E+00 1.30E+00 1.34E+00 1.39E+00 1.40E+00
1.44E+00
ene: 1.49E+00 1.52E+00 1.54E+00 1.56E+00 1.62E+00 1.65E+00 1.68E+00
1.73E+00
ene: 1.74E+00 1.77E+00 1.81E+00 1.82E+00 1.86E+00 1.89E+00 1.91E+00
1.97E+00
ene: 1.98E+00 2.00E+00 2.03E+00 2.04E+00 2.10E+00 2.11E+00 2.13E+00
2.16E+00
ene: 2.18E+00 2.20E+00 2.24E+00 2.27E+00 2.31E+00 2.35E+00 2.40E+00
2.41E+00
ene: 2.43E+00 2.45E+00 2.49E+00 2.52E+00 2.54E+00 2.57E+00 2.60E+00
2.63E+00
ene: 2.64E+00 2.68E+00 2.72E+00 2.73E+00 2.76E+00 2.77E+00 2.80E+00
2.82E+00
ene: 2.85E+00 2.87E+00 2.89E+00 2.91E+00 2.96E+00 2.98E+00 3.00E+00
3.03E+00
ene: 3.07E+00 3.09E+00 3.12E+00 3.14E+00 3.18E+00 3.19E+00 3.22E+00
3.26E+00
ene: 3.27E+00 3.30E+00 3.32E+00 3.36E+00 3.37E+00 3.40E+00 3.43E+00
3.47E+00
ene: 3.49E+00 3.50E+00 3.53E+00 3.55E+00 3.57E+00 3.59E+00 3.62E+00
3.64E+00
ene: 3.68E+00 3.69E+00 3.71E+00 3.71E+00 3.75E+00 3.76E+00 3.78E+00
3.83E+00
ene: 3.84E+00 3.88E+00 3.91E+00 3.93E+00 3.94E+00 3.97E+00 3.99E+00
4.02E+00
ene: 4.04E+00 4.07E+00 4.09E+00 4.11E+00 4.16E+00 4.21E+00
eigenvalues (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.9712E-01 -6.8308E-01 -2.9244E-01 -2.8556E-01 -2.7308E-01 -2.7010E-01
-2.6375E-01 -2.6098E-01 -2.3877E-01 -2.3461E-01 -2.2950E-01 -2.2411E-01
-1.8978E-01 -1.6470E-01 -1.4703E-01 -1.3245E-01 -9.6770E-02 -8.7064E-02
1.1370E-01 1.9276E-01 2.6184E-01 2.7905E-01 3.5296E-01 3.8284E-01
4.0813E-01 4.9043E-01 5.3181E-01 6.1359E-01 6.9372E-01 7.7003E-01
8.0471E-01 8.1510E-01 9.0285E-01 9.3362E-01 9.6023E-01 9.8747E-01
1.0162E+00 1.0529E+00 1.0699E+00 1.0952E+00 1.1202E+00 1.1972E+00
1.2548E+00 1.2988E+00 1.3432E+00 1.3854E+00 1.3960E+00 1.4363E+00
1.4865E+00 1.5229E+00 1.5406E+00 1.5562E+00 1.6196E+00 1.6549E+00
1.6783E+00 1.7271E+00 1.7395E+00 1.7737E+00 1.8078E+00 1.8192E+00
1.8623E+00 1.8931E+00 1.9137E+00 1.9710E+00 1.9811E+00 2.0042E+00
2.0293E+00 2.0421E+00 2.0968E+00 2.1128E+00 2.1272E+00 2.1590E+00
2.1835E+00 2.2003E+00 2.2436E+00 2.2744E+00 2.3122E+00 2.3476E+00
2.3992E+00 2.4093E+00 2.4312E+00 2.4519E+00 2.4852E+00 2.5212E+00
2.5414E+00 2.5741E+00 2.6049E+00 2.6315E+00 2.6414E+00 2.6823E+00
2.7164E+00 2.7279E+00 2.7612E+00 2.7721E+00 2.7975E+00 2.8215E+00
2.8506E+00 2.8705E+00 2.8918E+00 2.9126E+00 2.9615E+00 2.9844E+00
2.9989E+00 3.0336E+00 3.0682E+00 3.0926E+00 3.1239E+00 3.1369E+00
3.1764E+00 3.1925E+00 3.2207E+00 3.2556E+00 3.2710E+00 3.2992E+00
3.3248E+00 3.3584E+00 3.3669E+00 3.4016E+00 3.4257E+00 3.4722E+00
3.4864E+00 3.5044E+00 3.5265E+00 3.5458E+00 3.5709E+00 3.5913E+00
3.6155E+00 3.6361E+00 3.6768E+00 3.6936E+00 3.7074E+00 3.7124E+00
3.7498E+00 3.7596E+00 3.7775E+00 3.8252E+00 3.8395E+00 3.8798E+00
3.9101E+00 3.9330E+00 3.9444E+00 3.9714E+00 3.9902E+00 4.0175E+00
4.0397E+00 4.0711E+00 4.0896E+00 4.1062E+00 4.1576E+00 4.2133E+00
mean kinetic energy (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
6.1804E-01 6.9894E-01 2.8485E+00 2.8801E+00 3.8469E+00 3.7657E+00
3.7454E+00 4.0034E+00 4.7450E+00 4.8659E+00 4.9544E+00 4.8107E+00
3.6283E+00 3.2739E+00 2.9650E+00 2.8437E+00 3.1620E+00 3.1471E+00
1.3142E+00 1.4953E+00 1.3677E+00 1.4471E+00 1.4020E+00 1.2912E+00
1.1890E+00 1.3240E+00 1.3106E+00 1.4191E+00 1.4208E+00 1.3273E+00
1.5983E+00 1.5440E+00 1.6364E+00 1.6530E+00 1.7667E+00 1.6547E+00
1.6022E+00 1.9132E+00 1.8701E+00 1.7060E+00 1.6398E+00 1.8321E+00
1.7560E+00 1.9525E+00 2.1096E+00 1.9997E+00 2.0960E+00 2.3293E+00
2.0735E+00 2.1466E+00 2.2832E+00 2.2812E+00 2.2217E+00 2.2465E+00
2.3110E+00 2.3754E+00 2.4035E+00 2.3542E+00 2.4550E+00 2.4062E+00
2.5188E+00 2.5367E+00 2.4686E+00 2.5549E+00 2.6759E+00 2.5150E+00
2.6182E+00 2.6446E+00 2.7257E+00 2.6341E+00 2.7731E+00 2.7644E+00
2.9205E+00 2.8517E+00 2.8198E+00 2.7171E+00 2.8767E+00 2.8874E+00
2.9392E+00 2.9534E+00 2.9899E+00 3.0131E+00 3.0737E+00 3.0548E+00
3.1064E+00 3.1258E+00 3.1977E+00 3.2290E+00 3.2073E+00 3.1840E+00
3.1955E+00 3.2232E+00 3.2885E+00 3.2780E+00 3.3175E+00 3.3444E+00
3.3939E+00 3.4399E+00 3.4387E+00 3.4558E+00 3.4155E+00 3.4784E+00
3.4957E+00 3.5419E+00 3.6014E+00 3.6724E+00 3.7491E+00 3.6621E+00
3.6907E+00 3.7910E+00 3.7635E+00 3.8449E+00 3.8197E+00 3.9072E+00
3.8669E+00 3.9259E+00 3.8791E+00 4.0458E+00 3.9522E+00 4.0358E+00
4.0193E+00 4.0020E+00 4.0307E+00 4.1162E+00 4.1858E+00 4.0832E+00
4.1420E+00 4.2122E+00 4.1200E+00 4.1263E+00 4.2121E+00 4.2887E+00
4.2103E+00 4.2341E+00 4.2738E+00 4.2983E+00 4.3437E+00 4.3945E+00
4.4263E+00 4.3677E+00 4.4501E+00 4.4976E+00 4.4535E+00 4.5200E+00
4.4720E+00 4.5933E+00 4.6446E+00 4.5676E+00 4.6737E+00 4.7650E+00
mean non-local energy (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
8.9764E-01 9.2245E-01 -2.4480E+00 -2.4668E+00 -3.6555E+00 -3.5466E+00
-3.5483E+00 -3.8361E+00 -5.0410E+00 -5.1749E+00 -5.2726E+00 -5.0342E+00
-3.1277E+00 -2.5171E+00 -1.8937E+00 -1.5154E+00 -1.6440E+00 -1.4823E+00
1.9020E-01 -5.2385E-02 -1.7441E-01 -2.4821E-01 -1.3088E-01 -1.8192E-01
-9.5068E-02 -1.1839E-01 -1.4086E-01 -2.4720E-01 -2.4928E-01 -1.4634E-01
-1.5278E-01 -1.7115E-01 -1.3166E-01 -1.2736E-01 -1.0910E-01 -1.0569E-01
-1.6692E-01 -1.5843E-01 -1.2921E-01 -1.1164E-01 -7.9813E-02 -1.1270E-01
-4.1578E-02 -1.7440E-01 -2.0979E-01 -1.5034E-01 -2.0035E-01 -2.8141E-01
-9.2362E-02 -1.1026E-01 -1.8029E-01 -1.3433E-01 -5.0767E-02 -1.1882E-01
-1.6414E-01 -6.5825E-02 -1.3251E-01 -4.5284E-02 -1.2517E-01 -2.3753E-02
-5.2768E-02 -3.5738E-02 -3.1534E-02 -2.0541E-02 -6.5470E-02 4.1227E-02
-9.1915E-02 -7.4393E-02 -4.1143E-02 -5.0712E-02 -3.6579E-02 -2.0351E-02
1.0474E-02 -2.4077E-02 -3.0226E-02 -3.0727E-02 -4.0995E-02 3.8288E-03
-5.7653E-02 -1.0840E-02 -3.7272E-02 -4.3757E-02 -8.0783E-02 -1.9351E-02
-6.1990E-02 -6.6448E-02 -4.4926E-02 -8.1846E-02 -8.8625E-02 1.4922E-02
-2.4953E-02 -3.0091E-02 -3.7758E-02 -5.4713E-02 -4.0674E-02 -2.5250E-02
1.7645E-02 -2.6663E-02 -3.2929E-02 -1.1710E-01 4.9969E-04 -3.4451E-02
6.3219E-03 2.5778E-03 1.2700E-02 -3.1636E-02 -3.0128E-02 -2.5353E-02
-2.1980E-02 -2.4346E-02 -2.5250E-03 -2.7238E-02 -1.4432E-02 2.9340E-02
-1.1930E-02 7.7991E-03 -1.3210E-02 -5.8478E-02 -1.2540E-02 -1.4625E-02
-9.9407E-03 -1.2487E-02 -3.4056E-02 1.1371E-02 -2.1420E-02 -2.5161E-02
-3.7545E-02 1.9769E-02 -7.0115E-03 1.6641E-02 -1.7018E-02 7.6360E-02
-1.9634E-02 -1.6319E-02 -1.5080E-02 2.7562E-02 -3.2723E-02 -2.6960E-03
4.9995E-03 1.8326E-02 -2.7111E-04 2.4441E-02 -1.7385E-02 -4.3422E-03
1.3493E-02 -2.2733E-02 7.4387E-02 2.4873E-02 1.2125E-02 -4.6380E-02
Non-SCF iterations; k pt # 2 k= -0.50000 0.12500 -0.37500 band
residuals:
res: 1.52E+00 2.01E+00 2.00E+00 1.70E+00 2.22E+00 2.09E+00 1.76E+00
1.97E+00
res: 2.09E+00 1.98E+00 1.98E+00 1.80E+00 1.87E+00 2.16E+00 2.05E+00
2.25E+00
res: 1.86E+00 2.16E+00 2.08E+00 2.04E+00 2.17E+00 1.90E+00 1.88E+00
1.90E+00
res: 1.87E+00 2.27E+00 2.10E+00 1.91E+00 1.80E+00 1.88E+00 1.99E+00
2.01E+00
res: 1.92E+00 1.81E+00 1.84E+00 1.86E+00 1.92E+00 1.84E+00 1.97E+00
2.07E+00
res: 1.75E+00 1.50E+00 1.92E+00 2.15E+00 2.02E+00 1.92E+00 2.05E+00
2.06E+00
res: 1.64E+00 1.69E+00 1.62E+00 1.96E+00 1.95E+00 2.06E+00 2.01E+00
2.00E+00
res: 1.93E+00 1.93E+00 1.78E+00 2.03E+00 1.81E+00 1.81E+00 1.63E+00
1.66E+00
res: 1.95E+00 1.77E+00 1.79E+00 1.61E+00 1.78E+00 1.99E+00 1.89E+00
1.65E+00
res: 1.85E+00 1.62E+00 1.77E+00 1.56E+00 1.62E+00 1.97E+00 1.75E+00
1.60E+00
res: 1.56E+00 1.74E+00 1.75E+00 1.99E+00 1.50E+00 1.94E+00 1.71E+00
1.64E+00
res: 1.78E+00 1.54E+00 1.68E+00 1.74E+00 1.65E+00 1.50E+00 1.66E+00
1.46E+00
res: 1.60E+00 1.73E+00 1.67E+00 1.49E+00 1.49E+00 1.46E+00 1.59E+00
1.57E+00
res: 1.42E+00 1.44E+00 1.40E+00 1.60E+00 1.49E+00 1.54E+00 1.87E+00
1.47E+00
res: 1.32E+00 1.46E+00 1.50E+00 1.31E+00 1.58E+00 1.62E+00 1.34E+00
1.48E+00
res: 1.59E+00 1.30E+00 1.31E+00 1.49E+00 1.38E+00 1.52E+00 1.44E+00
1.49E+00
res: 1.41E+00 1.32E+00 1.20E+00 1.43E+00 1.56E+00 1.42E+00 1.14E+00
1.39E+00
res: 1.26E+00 1.45E+00 1.21E+00 1.24E+00 1.26E+00 1.33E+00 1.41E+00
1.14E+00
res: 1.29E+00 1.35E+00 1.46E+00 1.21E+00 9.03E-01 8.73E-01
ene: -6.25E-01 -5.95E-01 -2.21E-01 -2.07E-01 -1.92E-01 -1.56E-01 -1.47E-01
-1.33E-01
ene: -1.13E-01 -9.80E-02 -7.02E-02 -4.76E-02 -2.95E-02 3.18E-03 1.30E-02
2.61E-02
ene: 6.18E-02 9.12E-02 2.29E-01 2.65E-01 3.40E-01 3.64E-01 3.99E-01
4.49E-01
ene: 5.44E-01 5.53E-01 6.26E-01 6.73E-01 8.08E-01 8.29E-01 8.66E-01
9.03E-01
ene: 9.73E-01 1.00E+00 1.03E+00 1.06E+00 1.15E+00 1.20E+00 1.22E+00
1.23E+00
ene: 1.26E+00 1.30E+00 1.36E+00 1.36E+00 1.41E+00 1.45E+00 1.46E+00
1.49E+00
ene: 1.50E+00 1.57E+00 1.59E+00 1.60E+00 1.65E+00 1.67E+00 1.68E+00
1.71E+00
ene: 1.74E+00 1.76E+00 1.80E+00 1.86E+00 1.89E+00 1.92E+00 1.96E+00
1.97E+00
ene: 2.00E+00 2.03E+00 2.07E+00 2.15E+00 2.16E+00 2.17E+00 2.20E+00
2.23E+00
ene: 2.28E+00 2.30E+00 2.32E+00 2.36E+00 2.38E+00 2.42E+00 2.45E+00
2.46E+00
ene: 2.49E+00 2.51E+00 2.53E+00 2.57E+00 2.61E+00 2.66E+00 2.71E+00
2.72E+00
ene: 2.75E+00 2.76E+00 2.78E+00 2.79E+00 2.85E+00 2.88E+00 2.88E+00
2.91E+00
ene: 2.94E+00 2.97E+00 3.01E+00 3.03E+00 3.06E+00 3.08E+00 3.11E+00
3.14E+00
ene: 3.16E+00 3.19E+00 3.23E+00 3.26E+00 3.28E+00 3.32E+00 3.35E+00
3.38E+00
ene: 3.42E+00 3.44E+00 3.46E+00 3.48E+00 3.50E+00 3.51E+00 3.55E+00
3.55E+00
ene: 3.58E+00 3.61E+00 3.64E+00 3.68E+00 3.69E+00 3.72E+00 3.75E+00
3.78E+00
ene: 3.81E+00 3.84E+00 3.85E+00 3.88E+00 3.90E+00 3.95E+00 3.97E+00
4.01E+00
ene: 4.04E+00 4.07E+00 4.12E+00 4.14E+00 4.16E+00 4.21E+00 4.25E+00
4.29E+00
ene: 4.32E+00 4.36E+00 4.40E+00 4.47E+00 4.48E+00 4.63E+00
res: 1.44E-02 1.60E-02 1.25E-02 1.33E-02 1.10E-02 1.69E-02 1.70E-02
1.78E-02
res: 2.28E-02 1.87E-02 2.55E-02 3.13E-02 3.04E-02 3.59E-02 4.16E-02
4.96E-02
res: 4.85E-02 4.65E-02 2.17E-02 2.11E-02 1.91E-02 2.52E-02 2.23E-02
2.82E-02
res: 2.19E-02 2.69E-02 2.24E-02 2.03E-02 1.96E-02 1.56E-02 1.46E-02
1.99E-02
res: 1.27E-02 1.18E-02 1.80E-02 2.01E-02 1.32E-02 1.92E-02 2.14E-02
1.01E-02
res: 1.14E-02 1.32E-02 1.36E-02 1.86E-02 1.75E-02 1.70E-02 1.07E-02
1.76E-02
res: 1.99E-02 1.60E-02 2.33E-02 1.81E-02 2.45E-02 1.66E-02 2.05E-02
2.01E-02
res: 1.71E-02 2.47E-02 1.93E-02 1.55E-02 1.47E-02 2.05E-02 1.54E-02
2.16E-02
res: 1.89E-02 3.17E-02 2.06E-02 2.37E-02 1.31E-02 1.53E-02 1.42E-02
1.97E-02
res: 1.62E-02 2.98E-02 2.34E-02 1.72E-02 2.16E-02 1.88E-02 1.75E-02
1.74E-02
res: 1.67E-02 3.36E-02 1.56E-02 1.89E-02 1.94E-02 2.25E-02 3.00E-02
1.42E-02
res: 2.11E-02 9.00E-02 2.77E-02 2.06E-02 2.24E-02 3.31E-02 3.39E-02
2.61E-02
res: 9.89E-02 2.58E-02 3.44E-02 1.96E-02 2.40E-02 2.75E-02 4.68E-02
2.66E-02
res: 4.94E-02 3.96E-02 3.36E-02 2.43E-02 3.70E-02 4.21E-02 3.76E-02
3.88E-02
res: 3.22E-02 3.96E-02 5.59E-02 4.57E-02 5.37E-02 5.80E-02 4.15E-02
5.59E-02
res: 5.33E-02 6.84E-02 5.16E-02 6.20E-02 6.33E-02 6.06E-02 6.41E-02
5.63E-02
res: 6.99E-02 7.03E-02 7.73E-02 7.50E-02 8.79E-02 9.68E-02 7.33E-02
9.58E-02
res: 9.52E-02 8.48E-02 6.86E-02 9.25E-02 8.16E-02 8.94E-02 8.71E-02
9.35E-02
res: 9.28E-02 1.06E-01 8.80E-02 1.19E-01 1.12E-01 1.27E-01
ene: -6.88E-01 -6.83E-01 -2.92E-01 -2.90E-01 -2.70E-01 -2.64E-01 -2.59E-01
-2.59E-01
ene: -2.34E-01 -2.33E-01 -2.27E-01 -2.24E-01 -2.05E-01 -1.96E-01 -1.44E-01
-1.24E-01
ene: -1.17E-01 -9.99E-02 1.56E-01 1.83E-01 2.54E-01 2.63E-01 3.25E-01
3.57E-01
ene: 4.50E-01 4.77E-01 5.36E-01 5.98E-01 7.17E-01 7.68E-01 8.01E-01
8.21E-01
ene: 9.22E-01 9.41E-01 9.52E-01 9.84E-01 1.09E+00 1.12E+00 1.13E+00
1.18E+00
ene: 1.21E+00 1.24E+00 1.28E+00 1.30E+00 1.34E+00 1.37E+00 1.40E+00
1.42E+00
ene: 1.45E+00 1.49E+00 1.51E+00 1.53E+00 1.59E+00 1.59E+00 1.61E+00
1.64E+00
ene: 1.68E+00 1.69E+00 1.73E+00 1.80E+00 1.83E+00 1.85E+00 1.88E+00
1.90E+00
ene: 1.92E+00 1.94E+00 2.02E+00 2.07E+00 2.11E+00 2.12E+00 2.15E+00
2.17E+00
ene: 2.20E+00 2.23E+00 2.26E+00 2.30E+00 2.31E+00 2.35E+00 2.38E+00
2.42E+00
ene: 2.43E+00 2.45E+00 2.48E+00 2.50E+00 2.56E+00 2.60E+00 2.63E+00
2.68E+00
ene: 2.69E+00 2.72E+00 2.74E+00 2.75E+00 2.78E+00 2.80E+00 2.81E+00
2.85E+00
ene: 2.89E+00 2.92E+00 2.94E+00 2.97E+00 2.99E+00 3.01E+00 3.03E+00
3.05E+00
ene: 3.08E+00 3.10E+00 3.16E+00 3.18E+00 3.21E+00 3.23E+00 3.26E+00
3.28E+00
ene: 3.30E+00 3.34E+00 3.36E+00 3.37E+00 3.39E+00 3.41E+00 3.43E+00
3.47E+00
ene: 3.48E+00 3.50E+00 3.52E+00 3.55E+00 3.57E+00 3.60E+00 3.62E+00
3.64E+00
ene: 3.66E+00 3.68E+00 3.70E+00 3.71E+00 3.75E+00 3.77E+00 3.80E+00
3.81E+00
ene: 3.84E+00 3.87E+00 3.89E+00 3.91E+00 3.93E+00 3.95E+00 3.96E+00
3.98E+00
ene: 4.01E+00 4.03E+00 4.06E+00 4.07E+00 4.12E+00 4.14E+00
res: 1.04E-02 1.09E-02 1.39E-02 1.42E-02 1.02E-02 1.40E-02 1.54E-02
1.81E-02
res: 1.24E-02 1.34E-02 1.93E-02 1.69E-02 1.74E-02 1.63E-02 1.14E-02
1.03E-02
res: 1.61E-02 1.15E-02 7.01E-03 9.12E-03 1.05E-02 9.91E-03 7.60E-03
1.07E-02
res: 7.90E-03 7.68E-03 1.02E-02 7.11E-03 8.69E-03 6.60E-03 6.61E-03
7.58E-03
res: 5.40E-03 7.77E-03 6.04E-03 7.03E-03 7.97E-03 7.39E-03 1.05E-02
4.36E-03
res: 4.79E-03 5.33E-03 8.63E-03 6.05E-03 8.66E-03 9.24E-03 5.79E-03
5.82E-03
res: 5.50E-03 1.26E-02 7.77E-03 7.30E-03 5.73E-03 6.86E-03 5.42E-03
8.86E-03
res: 4.81E-03 5.68E-03 6.29E-03 7.10E-03 7.24E-03 8.64E-03 1.04E-02
6.87E-03
res: 8.57E-03 6.39E-03 6.41E-03 1.20E-02 6.94E-03 7.09E-03 7.75E-03
1.17E-02
res: 1.35E-02 6.34E-03 9.04E-03 8.10E-03 9.40E-03 1.22E-02 1.41E-02
6.80E-03
res: 1.22E-02 7.90E-03 9.28E-03 1.20E-02 1.20E-02 1.22E-02 1.43E-02
9.65E-03
res: 1.09E-02 1.50E-02 2.13E-02 5.05E-02 2.27E-02 2.22E-02 1.78E-02
1.62E-02
res: 1.96E-02 3.26E-02 5.99E-02 1.42E-02 2.35E-02 2.23E-02 2.03E-02
2.78E-02
res: 1.36E-02 2.17E-02 2.47E-02 3.36E-02 1.75E-02 2.41E-02 3.38E-02
3.52E-02
res: 2.81E-02 3.61E-02 2.50E-02 2.95E-02 3.41E-02 3.32E-02 3.11E-02
2.92E-02
res: 2.75E-02 2.85E-02 3.21E-02 4.15E-02 3.29E-02 3.14E-02 3.73E-02
3.83E-02
res: 4.80E-02 3.47E-02 5.60E-02 4.18E-02 4.16E-02 4.70E-02 5.01E-02
4.68E-02
res: 6.18E-02 5.06E-02 5.19E-02 5.79E-02 4.96E-02 5.48E-02 5.17E-02
4.70E-02
res: 6.16E-02 5.31E-02 4.42E-02 6.34E-02 5.42E-02 6.80E-02
ene: -6.88E-01 -6.83E-01 -2.92E-01 -2.90E-01 -2.70E-01 -2.64E-01 -2.59E-01
-2.59E-01
ene: -2.34E-01 -2.33E-01 -2.27E-01 -2.24E-01 -2.05E-01 -1.96E-01 -1.44E-01
-1.24E-01
ene: -1.17E-01 -9.99E-02 1.56E-01 1.83E-01 2.54E-01 2.63E-01 3.25E-01
3.57E-01
ene: 4.50E-01 4.77E-01 5.36E-01 5.98E-01 7.17E-01 7.68E-01 8.01E-01
8.21E-01
ene: 9.22E-01 9.41E-01 9.52E-01 9.84E-01 1.09E+00 1.12E+00 1.13E+00
1.18E+00
ene: 1.21E+00 1.24E+00 1.28E+00 1.30E+00 1.34E+00 1.37E+00 1.40E+00
1.42E+00
ene: 1.45E+00 1.49E+00 1.51E+00 1.53E+00 1.59E+00 1.59E+00 1.61E+00
1.64E+00
ene: 1.68E+00 1.69E+00 1.73E+00 1.80E+00 1.83E+00 1.85E+00 1.88E+00
1.90E+00
ene: 1.92E+00 1.94E+00 2.02E+00 2.07E+00 2.11E+00 2.12E+00 2.15E+00
2.17E+00
ene: 2.20E+00 2.23E+00 2.26E+00 2.30E+00 2.31E+00 2.35E+00 2.38E+00
2.42E+00
ene: 2.43E+00 2.45E+00 2.48E+00 2.50E+00 2.56E+00 2.60E+00 2.63E+00
2.68E+00
ene: 2.69E+00 2.72E+00 2.74E+00 2.75E+00 2.78E+00 2.80E+00 2.81E+00
2.85E+00
ene: 2.89E+00 2.92E+00 2.94E+00 2.97E+00 2.99E+00 3.01E+00 3.03E+00
3.05E+00
ene: 3.08E+00 3.10E+00 3.16E+00 3.18E+00 3.21E+00 3.23E+00 3.26E+00
3.28E+00
ene: 3.30E+00 3.34E+00 3.36E+00 3.37E+00 3.39E+00 3.41E+00 3.43E+00
3.47E+00
ene: 3.48E+00 3.50E+00 3.52E+00 3.55E+00 3.57E+00 3.60E+00 3.62E+00
3.64E+00
ene: 3.66E+00 3.68E+00 3.70E+00 3.71E+00 3.75E+00 3.77E+00 3.80E+00
3.81E+00
ene: 3.84E+00 3.87E+00 3.89E+00 3.91E+00 3.93E+00 3.95E+00 3.96E+00
3.98E+00
ene: 4.01E+00 4.03E+00 4.06E+00 4.07E+00 4.12E+00 4.14E+00
eigenvalues (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.8759E-01 -6.8341E-01 -2.9238E-01 -2.8986E-01 -2.6971E-01 -2.6372E-01
-2.5947E-01 -2.5903E-01 -2.3440E-01 -2.3299E-01 -2.2713E-01 -2.2373E-01
-2.0503E-01 -1.9602E-01 -1.4385E-01 -1.2434E-01 -1.1738E-01 -9.9875E-02
1.5635E-01 1.8297E-01 2.5394E-01 2.6291E-01 3.2545E-01 3.5650E-01
4.4956E-01 4.7717E-01 5.3559E-01 5.9845E-01 7.1728E-01 7.6828E-01
8.0062E-01 8.2062E-01 9.2165E-01 9.4065E-01 9.5219E-01 9.8405E-01
1.0871E+00 1.1194E+00 1.1296E+00 1.1846E+00 1.2075E+00 1.2425E+00
1.2786E+00 1.3048E+00 1.3386E+00 1.3720E+00 1.4005E+00 1.4227E+00
1.4492E+00 1.4886E+00 1.5121E+00 1.5293E+00 1.5853E+00 1.5931E+00
1.6138E+00 1.6434E+00 1.6779E+00 1.6945E+00 1.7266E+00 1.8023E+00
1.8349E+00 1.8501E+00 1.8808E+00 1.9017E+00 1.9229E+00 1.9417E+00
2.0162E+00 2.0723E+00 2.1132E+00 2.1180E+00 2.1470E+00 2.1670E+00
2.1970E+00 2.2302E+00 2.2575E+00 2.3010E+00 2.3125E+00 2.3512E+00
2.3825E+00 2.4172E+00 2.4271E+00 2.4463E+00 2.4830E+00 2.5042E+00
2.5607E+00 2.6013E+00 2.6257E+00 2.6752E+00 2.6900E+00 2.7198E+00
2.7366E+00 2.7523E+00 2.7776E+00 2.7969E+00 2.8138E+00 2.8461E+00
2.8934E+00 2.9250E+00 2.9367E+00 2.9737E+00 2.9867E+00 3.0143E+00
3.0258E+00 3.0542E+00 3.0845E+00 3.0970E+00 3.1555E+00 3.1848E+00
3.2058E+00 3.2306E+00 3.2606E+00 3.2775E+00 3.3042E+00 3.3402E+00
3.3587E+00 3.3670E+00 3.3948E+00 3.4086E+00 3.4258E+00 3.4675E+00
3.4764E+00 3.4964E+00 3.5229E+00 3.5528E+00 3.5708E+00 3.6021E+00
3.6208E+00 3.6422E+00 3.6628E+00 3.6827E+00 3.7002E+00 3.7085E+00
3.7509E+00 3.7711E+00 3.8021E+00 3.8094E+00 3.8442E+00 3.8704E+00
3.8888E+00 3.9142E+00 3.9328E+00 3.9471E+00 3.9637E+00 3.9849E+00
4.0150E+00 4.0347E+00 4.0581E+00 4.0680E+00 4.1208E+00 4.1368E+00
mean kinetic energy (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
6.7889E-01 7.0180E-01 2.6664E+00 2.4877E+00 3.8578E+00 3.6136E+00
3.8890E+00 4.0158E+00 4.8333E+00 4.9228E+00 4.8729E+00 4.8443E+00
3.8332E+00 3.6349E+00 2.8347E+00 2.8300E+00 2.9632E+00 3.0237E+00
1.0440E+00 1.1999E+00 1.7999E+00 1.8195E+00 1.3582E+00 1.2425E+00
1.2842E+00 1.3697E+00 1.3936E+00 1.4015E+00 1.5627E+00 1.5793E+00
1.5633E+00 1.6548E+00 1.5025E+00 1.6358E+00 1.7269E+00 1.6118E+00
1.8334E+00 1.6922E+00 1.7069E+00 1.7247E+00 1.7114E+00 1.8050E+00
1.9524E+00 1.9038E+00 1.9184E+00 2.0284E+00 2.1087E+00 1.9983E+00
2.0835E+00 2.0578E+00 2.1058E+00 2.1017E+00 2.2776E+00 2.3106E+00
2.2993E+00 2.3649E+00 2.3536E+00 2.4114E+00 2.5027E+00 2.3918E+00
2.3402E+00 2.3977E+00 2.5022E+00 2.5730E+00 2.5358E+00 2.5933E+00
2.6562E+00 2.7406E+00 2.7024E+00 2.7997E+00 2.9704E+00 2.9423E+00
2.7473E+00 2.7177E+00 2.7997E+00 2.8401E+00 2.8345E+00 2.8889E+00
2.8468E+00 2.9335E+00 2.9057E+00 2.9473E+00 2.9990E+00 3.0823E+00
3.0721E+00 3.1204E+00 3.2619E+00 3.3169E+00 3.2993E+00 3.3493E+00
3.2645E+00 3.3628E+00 3.3554E+00 3.4268E+00 3.3676E+00 3.4132E+00
3.4509E+00 3.5331E+00 3.4968E+00 3.5821E+00 3.6196E+00 3.6238E+00
3.6676E+00 3.6474E+00 3.6021E+00 3.6259E+00 3.6341E+00 3.7691E+00
3.7727E+00 3.8236E+00 3.7457E+00 3.8774E+00 3.8122E+00 3.8339E+00
3.8301E+00 3.8438E+00 3.9036E+00 3.9006E+00 3.8839E+00 3.9523E+00
4.0252E+00 4.0249E+00 3.9908E+00 4.0762E+00 4.0203E+00 4.0784E+00
4.0958E+00 4.1460E+00 4.1360E+00 4.1526E+00 4.2181E+00 4.1633E+00
4.2875E+00 4.2618E+00 4.3314E+00 4.3515E+00 4.3120E+00 4.3695E+00
4.3740E+00 4.4989E+00 4.3937E+00 4.4980E+00 4.4587E+00 4.4522E+00
4.5316E+00 4.5760E+00 4.5195E+00 4.6575E+00 4.6526E+00 4.6075E+00
mean non-local energy (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
9.1307E-01 9.1860E-01 -2.2188E+00 -1.9877E+00 -3.6788E+00 -3.3300E+00
-3.7120E+00 -3.8706E+00 -5.1317E+00 -5.2339E+00 -5.1478E+00 -5.0941E+00
-3.5311E+00 -3.2018E+00 -1.6256E+00 -1.3896E+00 -1.5701E+00 -1.4109E+00
1.2596E-02 -1.0316E-01 -1.5284E-01 -7.9323E-02 -2.4130E-01 -2.1882E-01
-1.5643E-01 -1.2224E-01 -8.8008E-02 -1.7718E-01 -2.4138E-01 -1.0084E-01
-1.1264E-01 -1.8881E-01 -8.2018E-02 -1.0151E-01 -9.9290E-02 -8.1934E-02
-1.0671E-01 -5.7446E-02 -1.4604E-01 -1.4987E-01 -8.5813E-02 -1.5058E-01
-1.9154E-01 -1.3662E-01 -1.8037E-01 -2.0691E-01 -1.5828E-01 -1.3564E-01
-1.5121E-01 -1.2588E-01 -6.3649E-02 -1.4290E-01 -1.6342E-01 -2.0149E-01
-1.6779E-01 -1.7511E-01 -1.1927E-01 -1.0724E-01 -1.4204E-01 -3.0640E-02
-1.7060E-02 -5.5247E-02 -9.9593E-02 -9.4223E-02 -1.9352E-02 -4.6691E-02
-5.9703E-02 7.0477E-02 -5.9710E-03 -5.0638E-02 -4.4288E-02 -3.0685E-02
1.0479E-02 -4.9274E-02 -2.5314E-02 -6.1726E-02 -4.7753E-02 -3.6491E-02
-2.5565E-02 -5.5907E-02 -4.2316E-02 -5.8615E-02 -5.3242E-02 -4.2585E-02
-5.2243E-02 -2.0747E-02 -6.4246E-02 -5.9569E-02 -8.2177E-02 -8.7869E-02
-3.7142E-02 -6.1402E-02 -2.4714E-02 -4.5109E-02 -4.5829E-02 -2.1413E-02
-3.8974E-02 -2.8747E-02 -2.5274E-02 -2.8764E-02 2.2716E-02 -4.3208E-03
6.3657E-03 -5.6421E-02 -6.8200E-04 -1.9081E-03 3.8550E-03 -1.7682E-02
4.5948E-02 -1.3906E-02 -5.5643E-03 1.2474E-02 -2.3165E-02 -2.4456E-02
-6.0001E-03 -5.1706E-03 -6.1251E-03 5.0912E-02 3.7373E-02 -2.5323E-02
1.6194E-02 -1.3804E-02 -1.6581E-02 1.5680E-02 2.3787E-02 2.0042E-02
-2.1737E-02 -1.3131E-02 -5.9600E-03 -2.2546E-02 -4.0799E-03 1.3601E-02
-1.4598E-02 -5.9219E-03 -2.0955E-02 3.9615E-02 4.1729E-02 3.3903E-03
-3.2704E-02 4.0797E-03 -7.9242E-03 7.3970E-03 3.3213E-02 1.6836E-03
-1.9545E-03 5.5310E-03 2.4829E-02 -1.8768E-02 -2.2664E-02 2.4360E-02
Non-SCF iterations; k pt # 3 k= -0.12500 0.37500 0.00000 band
residuals:
res: 1.69E+00 1.77E+00 1.82E+00 1.82E+00 2.05E+00 2.09E+00 2.16E+00
1.89E+00
res: 1.84E+00 2.00E+00 1.91E+00 2.23E+00 1.76E+00 1.78E+00 2.11E+00
1.96E+00
res: 1.80E+00 1.95E+00 2.24E+00 1.68E+00 1.96E+00 2.21E+00 1.89E+00
2.38E+00
res: 2.05E+00 1.67E+00 2.13E+00 2.01E+00 1.90E+00 1.91E+00 2.04E+00
1.73E+00
res: 1.72E+00 1.93E+00 1.95E+00 2.01E+00 1.88E+00 2.13E+00 1.82E+00
1.87E+00
res: 2.37E+00 1.76E+00 1.99E+00 1.76E+00 1.63E+00 1.67E+00 1.96E+00
1.78E+00
res: 1.78E+00 2.09E+00 2.08E+00 1.89E+00 1.97E+00 1.85E+00 2.20E+00
1.65E+00
res: 1.91E+00 1.76E+00 1.94E+00 1.67E+00 1.72E+00 1.95E+00 1.88E+00
1.58E+00
res: 1.68E+00 1.81E+00 1.93E+00 1.69E+00 1.94E+00 1.87E+00 1.61E+00
1.64E+00
res: 1.91E+00 1.53E+00 1.72E+00 1.92E+00 1.75E+00 1.82E+00 1.87E+00
1.65E+00
res: 1.52E+00 1.50E+00 1.94E+00 2.00E+00 1.60E+00 1.55E+00 1.77E+00
1.86E+00
res: 1.63E+00 1.62E+00 1.70E+00 1.68E+00 1.80E+00 1.70E+00 1.73E+00
1.55E+00
res: 1.91E+00 1.70E+00 1.45E+00 1.68E+00 1.62E+00 1.46E+00 1.48E+00
1.62E+00
res: 1.42E+00 1.65E+00 1.59E+00 1.58E+00 1.59E+00 1.28E+00 1.52E+00
1.51E+00
res: 1.63E+00 1.41E+00 1.29E+00 1.25E+00 1.46E+00 1.53E+00 1.60E+00
1.62E+00
res: 1.56E+00 1.25E+00 1.31E+00 1.37E+00 1.42E+00 1.41E+00 1.56E+00
1.26E+00
res: 1.41E+00 1.32E+00 1.36E+00 1.51E+00 1.33E+00 1.73E+00 1.52E+00
1.36E+00
res: 1.11E+00 1.26E+00 1.56E+00 1.19E+00 1.18E+00 1.30E+00 1.41E+00
1.16E+00
res: 1.29E+00 1.13E+00 1.37E+00 1.09E+00 1.28E+00 1.19E+00
ene: -6.36E-01 -5.95E-01 -2.04E-01 -1.88E-01 -1.84E-01 -1.63E-01 -1.36E-01
-1.23E-01
ene: -1.11E-01 -7.90E-02 -6.44E-02 -4.18E-02 -3.26E-02 4.88E-03 2.76E-02
5.48E-02
ene: 7.73E-02 1.10E-01 1.90E-01 3.02E-01 3.49E-01 3.75E-01 4.24E-01
4.60E-01
ene: 4.79E-01 5.67E-01 6.04E-01 6.73E-01 7.65E-01 8.34E-01 8.60E-01
9.35E-01
ene: 9.61E-01 1.00E+00 1.01E+00 1.04E+00 1.08E+00 1.09E+00 1.10E+00
1.14E+00
ene: 1.22E+00 1.26E+00 1.31E+00 1.37E+00 1.43E+00 1.47E+00 1.49E+00
1.50E+00
ene: 1.54E+00 1.61E+00 1.63E+00 1.66E+00 1.69E+00 1.72E+00 1.76E+00
1.79E+00
ene: 1.80E+00 1.84E+00 1.87E+00 1.91E+00 1.92E+00 1.96E+00 1.99E+00
2.02E+00
ene: 2.03E+00 2.05E+00 2.07E+00 2.10E+00 2.12E+00 2.14E+00 2.18E+00
2.19E+00
ene: 2.25E+00 2.26E+00 2.30E+00 2.35E+00 2.36E+00 2.42E+00 2.44E+00
2.48E+00
ene: 2.50E+00 2.52E+00 2.54E+00 2.57E+00 2.60E+00 2.63E+00 2.65E+00
2.69E+00
ene: 2.72E+00 2.73E+00 2.75E+00 2.78E+00 2.81E+00 2.82E+00 2.86E+00
2.89E+00
ene: 2.92E+00 2.97E+00 2.99E+00 3.03E+00 3.05E+00 3.06E+00 3.10E+00
3.13E+00
ene: 3.14E+00 3.20E+00 3.23E+00 3.25E+00 3.27E+00 3.32E+00 3.34E+00
3.35E+00
ene: 3.37E+00 3.40E+00 3.43E+00 3.45E+00 3.48E+00 3.52E+00 3.54E+00
3.57E+00
ene: 3.59E+00 3.61E+00 3.64E+00 3.66E+00 3.70E+00 3.73E+00 3.76E+00
3.77E+00
ene: 3.79E+00 3.82E+00 3.86E+00 3.88E+00 3.92E+00 3.95E+00 3.96E+00
3.99E+00
ene: 4.03E+00 4.06E+00 4.10E+00 4.15E+00 4.16E+00 4.20E+00 4.22E+00
4.33E+00
ene: 4.38E+00 4.42E+00 4.44E+00 4.49E+00 4.59E+00 4.69E+00
res: 9.98E-03 1.80E-02 1.25E-02 1.38E-02 1.41E-02 1.62E-02 2.05E-02
1.86E-02
res: 2.18E-02 2.73E-02 2.73E-02 2.72E-02 3.10E-02 3.03E-02 5.08E-02
4.97E-02
res: 5.69E-02 5.66E-02 2.85E-02 1.94E-02 3.23E-02 2.85E-02 2.08E-02
1.83E-02
res: 2.03E-02 2.01E-02 1.90E-02 1.84E-02 1.32E-02 1.75E-02 1.63E-02
1.66E-02
res: 1.85E-02 2.14E-02 8.84E-03 1.12E-02 1.63E-02 1.64E-02 1.17E-02
2.71E-02
res: 1.90E-02 2.44E-02 1.80E-02 1.49E-02 1.62E-02 1.16E-02 1.21E-02
2.28E-02
res: 2.09E-02 1.55E-02 1.78E-02 1.54E-02 1.77E-02 1.41E-02 1.57E-02
1.54E-02
res: 1.90E-02 1.66E-02 1.99E-02 1.60E-02 1.45E-02 1.28E-02 1.32E-02
1.65E-02
res: 1.49E-02 1.82E-02 1.52E-02 2.08E-02 2.66E-02 2.70E-02 1.27E-02
2.73E-02
res: 1.93E-02 2.50E-02 1.95E-02 1.99E-02 2.01E-02 1.49E-02 1.80E-02
1.88E-02
res: 2.44E-02 2.50E-02 1.61E-02 1.81E-02 1.68E-02 2.30E-02 3.11E-02
2.20E-02
res: 1.75E-02 2.39E-02 2.80E-02 2.49E-02 2.60E-02 2.78E-02 3.10E-02
1.90E-02
res: 4.44E-02 2.79E-02 2.62E-02 2.66E-02 2.30E-02 2.60E-02 2.87E-02
2.70E-02
res: 2.04E-02 4.06E-02 3.90E-02 4.04E-02 3.25E-02 5.77E-02 3.18E-02
3.13E-02
res: 4.68E-02 4.99E-02 4.69E-02 3.97E-02 3.70E-02 4.17E-02 6.13E-02
4.48E-02
res: 3.09E-02 5.73E-02 5.68E-02 6.60E-02 6.39E-02 6.47E-02 5.69E-02
6.08E-02
res: 6.23E-02 6.90E-02 9.89E-02 8.73E-02 6.03E-02 6.19E-02 7.50E-02
9.18E-02
res: 9.99E-02 7.49E-02 9.86E-02 8.79E-02 7.67E-02 9.08E-02 9.84E-02
8.90E-02
res: 1.22E-01 1.33E-01 1.13E-01 1.31E-01 1.02E-01 1.13E-01
ene: -7.01E-01 -6.81E-01 -2.89E-01 -2.80E-01 -2.74E-01 -2.67E-01 -2.58E-01
-2.53E-01
ene: -2.43E-01 -2.37E-01 -2.29E-01 -2.19E-01 -2.08E-01 -1.74E-01 -1.51E-01
-1.38E-01
ene: -8.92E-02 -8.70E-02 1.05E-01 2.24E-01 2.50E-01 2.74E-01 3.51E-01
3.90E-01
ene: 4.15E-01 4.90E-01 5.36E-01 6.01E-01 7.05E-01 7.48E-01 8.03E-01
8.66E-01
ene: 8.91E-01 9.19E-01 9.65E-01 9.87E-01 1.01E+00 1.03E+00 1.04E+00
1.05E+00
ene: 1.15E+00 1.16E+00 1.24E+00 1.30E+00 1.37E+00 1.40E+00 1.43E+00
1.44E+00
ene: 1.47E+00 1.54E+00 1.57E+00 1.60E+00 1.62E+00 1.67E+00 1.68E+00
1.73E+00
ene: 1.75E+00 1.77E+00 1.80E+00 1.84E+00 1.87E+00 1.91E+00 1.93E+00
1.96E+00
ene: 1.97E+00 1.99E+00 2.01E+00 2.02E+00 2.05E+00 2.07E+00 2.13E+00
2.14E+00
ene: 2.18E+00 2.20E+00 2.24E+00 2.28E+00 2.30E+00 2.37E+00 2.37E+00
2.41E+00
ene: 2.43E+00 2.45E+00 2.49E+00 2.52E+00 2.54E+00 2.56E+00 2.58E+00
2.63E+00
ene: 2.65E+00 2.66E+00 2.68E+00 2.72E+00 2.74E+00 2.76E+00 2.77E+00
2.83E+00
ene: 2.85E+00 2.89E+00 2.93E+00 2.96E+00 2.98E+00 3.00E+00 3.03E+00
3.06E+00
ene: 3.09E+00 3.10E+00 3.14E+00 3.16E+00 3.19E+00 3.21E+00 3.24E+00
3.27E+00
ene: 3.29E+00 3.30E+00 3.34E+00 3.35E+00 3.40E+00 3.41E+00 3.42E+00
3.47E+00
ene: 3.50E+00 3.51E+00 3.52E+00 3.54E+00 3.58E+00 3.60E+00 3.63E+00
3.65E+00
ene: 3.66E+00 3.67E+00 3.67E+00 3.70E+00 3.73E+00 3.77E+00 3.80E+00
3.82E+00
ene: 3.83E+00 3.85E+00 3.85E+00 3.89E+00 3.91E+00 3.94E+00 3.98E+00
3.99E+00
ene: 3.99E+00 4.07E+00 4.08E+00 4.12E+00 4.18E+00 4.20E+00
res: 6.88E-03 1.16E-02 1.58E-02 1.29E-02 1.09E-02 1.61E-02 1.91E-02
1.48E-02
res: 1.48E-02 1.83E-02 1.70E-02 2.26E-02 2.37E-02 1.30E-02 1.23E-02
1.06E-02
res: 1.23E-02 1.66E-02 8.92E-03 7.11E-03 1.12E-02 9.91E-03 8.64E-03
6.69E-03
res: 6.60E-03 7.88E-03 6.77E-03 7.40E-03 5.49E-03 6.28E-03 6.25E-03
9.66E-03
res: 6.38E-03 8.79E-03 4.41E-03 4.38E-03 4.85E-03 7.37E-03 6.06E-03
6.56E-03
res: 7.89E-03 7.73E-03 5.90E-03 7.21E-03 8.16E-03 1.01E-02 6.59E-03
4.57E-03
res: 7.64E-03 8.87E-03 7.10E-03 8.25E-03 6.46E-03 6.90E-03 7.93E-03
7.04E-03
res: 5.02E-03 7.97E-03 8.11E-03 6.56E-03 5.78E-03 7.17E-03 9.06E-03
1.03E-02
res: 1.01E-02 7.76E-03 9.12E-03 1.04E-02 7.11E-03 7.23E-03 1.12E-02
6.57E-03
res: 1.00E-02 8.49E-03 8.91E-03 1.06E-02 6.49E-03 7.45E-03 1.14E-02
1.27E-02
res: 1.17E-02 1.23E-02 9.73E-03 9.25E-03 9.96E-03 1.46E-02 1.32E-02
1.18E-02
res: 1.54E-02 1.62E-02 1.01E-02 1.34E-02 1.23E-02 1.13E-02 1.74E-02
1.65E-02
res: 1.03E-02 1.87E-02 1.27E-02 1.78E-02 1.35E-02 1.92E-02 1.64E-02
1.67E-02
res: 1.67E-02 2.26E-02 2.07E-02 2.54E-02 2.51E-02 2.06E-02 2.85E-02
3.00E-02
res: 1.94E-02 1.98E-02 2.45E-02 3.12E-02 2.91E-02 2.40E-02 3.03E-02
2.90E-02
res: 3.30E-02 3.06E-02 4.04E-02 3.29E-02 3.83E-02 3.85E-02 4.32E-02
4.63E-02
res: 3.83E-02 4.42E-02 4.13E-02 3.92E-02 4.38E-02 4.38E-02 4.92E-02
5.29E-02
res: 5.06E-02 4.91E-02 5.70E-02 6.21E-02 5.03E-02 5.83E-02 5.16E-02
6.07E-02
res: 5.90E-02 6.03E-02 6.45E-02 6.29E-02 7.50E-02 6.40E-02
ene: -7.01E-01 -6.81E-01 -2.89E-01 -2.80E-01 -2.74E-01 -2.67E-01 -2.58E-01
-2.53E-01
ene: -2.43E-01 -2.37E-01 -2.29E-01 -2.19E-01 -2.08E-01 -1.74E-01 -1.51E-01
-1.38E-01
ene: -8.92E-02 -8.70E-02 1.05E-01 2.24E-01 2.50E-01 2.74E-01 3.51E-01
3.90E-01
ene: 4.15E-01 4.90E-01 5.36E-01 6.01E-01 7.05E-01 7.48E-01 8.03E-01
8.66E-01
ene: 8.91E-01 9.19E-01 9.65E-01 9.87E-01 1.01E+00 1.03E+00 1.04E+00
1.05E+00
ene: 1.15E+00 1.16E+00 1.24E+00 1.30E+00 1.37E+00 1.40E+00 1.43E+00
1.44E+00
ene: 1.47E+00 1.54E+00 1.57E+00 1.60E+00 1.62E+00 1.67E+00 1.68E+00
1.73E+00
ene: 1.75E+00 1.77E+00 1.80E+00 1.84E+00 1.87E+00 1.91E+00 1.93E+00
1.96E+00
ene: 1.97E+00 1.99E+00 2.01E+00 2.02E+00 2.05E+00 2.07E+00 2.13E+00
2.14E+00
ene: 2.18E+00 2.20E+00 2.24E+00 2.28E+00 2.30E+00 2.37E+00 2.37E+00
2.41E+00
ene: 2.43E+00 2.45E+00 2.49E+00 2.52E+00 2.54E+00 2.56E+00 2.58E+00
2.63E+00
ene: 2.65E+00 2.66E+00 2.68E+00 2.72E+00 2.74E+00 2.76E+00 2.77E+00
2.83E+00
ene: 2.85E+00 2.89E+00 2.93E+00 2.96E+00 2.98E+00 3.00E+00 3.03E+00
3.06E+00
ene: 3.09E+00 3.10E+00 3.14E+00 3.16E+00 3.19E+00 3.21E+00 3.24E+00
3.27E+00
ene: 3.29E+00 3.30E+00 3.34E+00 3.35E+00 3.40E+00 3.41E+00 3.42E+00
3.47E+00
ene: 3.50E+00 3.51E+00 3.52E+00 3.54E+00 3.58E+00 3.60E+00 3.63E+00
3.65E+00
ene: 3.66E+00 3.67E+00 3.67E+00 3.70E+00 3.73E+00 3.77E+00 3.80E+00
3.82E+00
ene: 3.83E+00 3.85E+00 3.85E+00 3.89E+00 3.91E+00 3.94E+00 3.98E+00
3.99E+00
ene: 3.99E+00 4.07E+00 4.08E+00 4.12E+00 4.18E+00 4.20E+00
eigenvalues (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.0100E-01 -6.8130E-01 -2.8911E-01 -2.8002E-01 -2.7392E-01 -2.6741E-01
-2.5816E-01 -2.5303E-01 -2.4315E-01 -2.3660E-01 -2.2895E-01 -2.1890E-01
-2.0789E-01 -1.7394E-01 -1.5098E-01 -1.3764E-01 -8.9224E-02 -8.7022E-02
1.0502E-01 2.2381E-01 2.5028E-01 2.7448E-01 3.5087E-01 3.8980E-01
4.1470E-01 4.9037E-01 5.3590E-01 6.0140E-01 7.0474E-01 7.4765E-01
8.0265E-01 8.6637E-01 8.9135E-01 9.1868E-01 9.6540E-01 9.8681E-01
1.0125E+00 1.0313E+00 1.0447E+00 1.0524E+00 1.1459E+00 1.1630E+00
1.2363E+00 1.3029E+00 1.3698E+00 1.4032E+00 1.4284E+00 1.4426E+00
1.4670E+00 1.5372E+00 1.5740E+00 1.6049E+00 1.6189E+00 1.6703E+00
1.6835E+00 1.7335E+00 1.7464E+00 1.7731E+00 1.8020E+00 1.8431E+00
1.8664E+00 1.9104E+00 1.9329E+00 1.9559E+00 1.9737E+00 1.9868E+00
2.0051E+00 2.0210E+00 2.0452E+00 2.0728E+00 2.1253E+00 2.1369E+00
2.1781E+00 2.2035E+00 2.2406E+00 2.2813E+00 2.3005E+00 2.3721E+00
2.3745E+00 2.4050E+00 2.4347E+00 2.4493E+00 2.4853E+00 2.5233E+00
2.5414E+00 2.5573E+00 2.5780E+00 2.6254E+00 2.6536E+00 2.6629E+00
2.6816E+00 2.7185E+00 2.7432E+00 2.7617E+00 2.7674E+00 2.8263E+00
2.8473E+00 2.8912E+00 2.9261E+00 2.9583E+00 2.9823E+00 3.0001E+00
3.0324E+00 3.0585E+00 3.0867E+00 3.0969E+00 3.1427E+00 3.1601E+00
3.1923E+00 3.2125E+00 3.2387E+00 3.2660E+00 3.2896E+00 3.2999E+00
3.3384E+00 3.3508E+00 3.4012E+00 3.4108E+00 3.4216E+00 3.4729E+00
3.4956E+00 3.5107E+00 3.5194E+00 3.5399E+00 3.5814E+00 3.5998E+00
3.6275E+00 3.6480E+00 3.6601E+00 3.6686E+00 3.6742E+00 3.6972E+00
3.7310E+00 3.7728E+00 3.7983E+00 3.8167E+00 3.8258E+00 3.8464E+00
3.8546E+00 3.8884E+00 3.9080E+00 3.9396E+00 3.9825E+00 3.9911E+00
3.9946E+00 4.0691E+00 4.0793E+00 4.1177E+00 4.1801E+00 4.2029E+00
mean kinetic energy (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
6.0277E-01 7.1931E-01 2.9702E+00 3.4674E+00 3.8039E+00 3.8407E+00
4.0290E+00 3.2648E+00 4.6638E+00 4.8273E+00 4.9677E+00 4.1492E+00
3.8801E+00 3.0947E+00 3.2569E+00 2.7605E+00 3.1449E+00 3.1996E+00
1.4076E+00 1.5232E+00 1.2874E+00 1.6054E+00 1.2549E+00 1.3921E+00
1.2175E+00 1.5160E+00 1.2970E+00 1.3397E+00 1.2694E+00 1.4942E+00
1.3057E+00 1.6841E+00 1.4523E+00 1.6645E+00 1.6625E+00 1.7419E+00
1.7563E+00 1.8545E+00 1.8411E+00 1.5828E+00 1.6937E+00 1.7921E+00
1.8042E+00 2.0213E+00 1.8251E+00 2.2978E+00 2.3798E+00 2.1250E+00
2.2840E+00 2.3489E+00 2.2966E+00 2.2505E+00 2.2514E+00 2.2810E+00
2.3318E+00 2.1451E+00 2.3970E+00 2.2445E+00 2.4418E+00 2.3691E+00
2.4034E+00 2.4605E+00 2.5085E+00 2.5583E+00 2.5825E+00 2.5498E+00
2.6307E+00 2.6731E+00 2.6813E+00 2.6647E+00 2.8539E+00 2.6429E+00
2.9983E+00 2.6512E+00 2.8059E+00 2.8812E+00 2.9429E+00 2.9922E+00
2.9231E+00 2.9775E+00 3.0294E+00 3.0969E+00 2.9901E+00 2.9980E+00
3.0887E+00 3.0524E+00 3.0816E+00 3.2459E+00 3.1439E+00 3.1782E+00
3.2825E+00 3.2477E+00 3.2889E+00 3.2407E+00 3.3173E+00 3.3230E+00
3.3441E+00 3.4297E+00 3.4381E+00 3.4463E+00 3.5159E+00 3.4894E+00
3.5411E+00 3.6389E+00 3.6400E+00 3.6796E+00 3.7051E+00 3.8934E+00
3.7742E+00 3.7719E+00 3.8307E+00 3.7968E+00 3.8204E+00 3.7326E+00
3.8180E+00 3.9188E+00 4.0850E+00 3.8610E+00 3.9270E+00 4.0279E+00
4.1358E+00 4.0943E+00 4.0877E+00 4.1081E+00 4.0382E+00 4.1786E+00
4.1523E+00 4.2063E+00 4.1295E+00 4.0826E+00 4.0989E+00 4.1965E+00
4.2522E+00 4.2051E+00 4.2570E+00 4.2196E+00 4.3077E+00 4.3010E+00
4.3670E+00 4.3802E+00 4.4482E+00 4.5313E+00 4.4964E+00 4.5263E+00
4.5524E+00 4.5515E+00 4.7020E+00 4.6339E+00 4.8175E+00 4.7314E+00
mean non-local energy (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
8.8886E-01 9.1897E-01 -2.5951E+00 -3.1872E+00 -3.6017E+00 -3.6331E+00
-3.8562E+00 -2.9304E+00 -4.9625E+00 -5.1308E+00 -5.2903E+00 -4.0158E+00
-3.5857E+00 -2.3459E+00 -2.3846E+00 -1.4396E+00 -1.5452E+00 -1.6011E+00
1.9314E-01 -1.1434E-01 -2.2714E-01 -2.6235E-01 5.2100E-03 -2.2884E-01
-1.9940E-01 -1.4660E-01 -4.4661E-02 -2.7201E-01 -2.4552E-01 -1.2420E-01
-1.1303E-01 -1.5122E-01 -1.0010E-01 -1.3263E-01 -1.8059E-01 -1.6926E-01
-1.3586E-01 -1.7799E-01 -1.5734E-01 -2.6212E-02 -7.1721E-02 -1.2066E-01
-7.7866E-02 -2.5185E-01 -1.2235E-01 -1.8663E-01 -2.5254E-01 -1.4118E-01
-1.5974E-01 -2.1634E-01 -1.2506E-01 -8.5060E-02 -9.6763E-02 3.4616E-02
-1.3000E-01 -1.7268E-02 -8.0436E-02 -7.5094E-02 -2.4058E-01 -2.3926E-02
-6.4386E-02 -4.4490E-02 -4.5677E-02 -3.3408E-02 -5.5246E-02 -3.3780E-02
-1.1030E-01 -5.9190E-02 -1.1669E-01 -6.1787E-02 2.8039E-02 1.0904E-01
-5.2875E-02 -1.9895E-02 -9.5656E-03 -8.4280E-02 -1.0523E-01 -1.5771E-02
-4.3154E-02 -6.1553E-03 -5.9835E-02 2.2527E-02 -2.8809E-02 -3.3642E-02
-3.2803E-02 -5.9643E-02 -5.0807E-02 -9.0150E-02 -2.1711E-02 -5.1690E-02
-1.2167E-01 8.2198E-03 -2.0016E-02 -2.7721E-02 -6.5088E-02 7.8431E-03
-1.6238E-02 -1.2155E-02 -1.2646E-02 -3.7782E-03 1.7622E-02 -2.3830E-02
-8.4923E-04 -5.2566E-02 -8.7186E-02 -3.2340E-02 3.5846E-02 -9.2018E-03
3.2136E-02 8.1131E-04 -9.8303E-02 -2.5506E-02 1.9942E-02 2.7730E-03
-5.3045E-03 -3.9966E-02 4.1921E-02 -2.1249E-02 -4.9246E-02 2.4267E-03
-1.0161E-02 -2.5658E-02 -5.5785E-02 -2.9288E-02 -1.6135E-02 -3.4186E-03
-4.9953E-03 -8.4806E-03 -3.9195E-02 -7.8857E-03 7.9249E-03 -1.5750E-02
2.7120E-02 8.4810E-02 1.4798E-02 -1.4162E-02 -1.3032E-02 -1.5055E-02
-2.8216E-02 -2.5850E-02 -2.1593E-02 3.1217E-03 1.3355E-02 -4.6578E-02
1.0457E-02 2.0931E-02 -3.4921E-02 6.2428E-02 -2.1341E-02 1.0777E-02
Non-SCF iterations; k pt # 4 k= -0.25000 0.37500 -0.12500 band
residuals:
res: 1.73E+00 2.03E+00 2.18E+00 1.94E+00 2.07E+00 2.19E+00 1.86E+00
2.11E+00
res: 2.17E+00 1.74E+00 2.21E+00 2.11E+00 2.09E+00 1.93E+00 2.06E+00
2.01E+00
res: 2.04E+00 1.92E+00 2.25E+00 1.70E+00 2.18E+00 1.81E+00 1.93E+00
2.21E+00
res: 2.01E+00 1.98E+00 1.89E+00 2.03E+00 1.90E+00 1.71E+00 1.98E+00
1.83E+00
res: 1.75E+00 1.93E+00 1.82E+00 1.89E+00 1.65E+00 2.14E+00 2.23E+00
2.07E+00
res: 1.69E+00 1.89E+00 1.90E+00 1.84E+00 2.02E+00 2.25E+00 1.89E+00
1.69E+00
res: 1.44E+00 1.84E+00 2.15E+00 1.80E+00 1.84E+00 1.75E+00 1.64E+00
1.73E+00
res: 1.91E+00 1.74E+00 1.78E+00 1.96E+00 1.75E+00 1.65E+00 1.77E+00
1.76E+00
res: 2.08E+00 1.85E+00 1.63E+00 1.87E+00 1.69E+00 1.92E+00 1.69E+00
1.81E+00
res: 1.94E+00 1.52E+00 1.66E+00 1.87E+00 1.76E+00 1.70E+00 1.81E+00
1.83E+00
res: 1.93E+00 2.00E+00 1.60E+00 2.09E+00 1.60E+00 1.53E+00 1.63E+00
1.46E+00
res: 1.52E+00 1.60E+00 1.83E+00 1.55E+00 1.32E+00 1.70E+00 1.49E+00
1.46E+00
res: 1.66E+00 1.69E+00 1.66E+00 1.56E+00 1.66E+00 1.75E+00 1.73E+00
1.35E+00
res: 1.71E+00 1.64E+00 1.51E+00 2.05E+00 1.44E+00 1.74E+00 1.76E+00
1.51E+00
res: 1.68E+00 1.36E+00 1.72E+00 1.43E+00 1.37E+00 1.82E+00 1.67E+00
1.39E+00
res: 1.47E+00 1.32E+00 1.31E+00 1.50E+00 1.44E+00 1.43E+00 1.58E+00
1.43E+00
res: 1.56E+00 1.33E+00 1.53E+00 1.30E+00 1.40E+00 1.53E+00 1.20E+00
1.24E+00
res: 1.47E+00 1.35E+00 1.49E+00 1.36E+00 1.17E+00 1.29E+00 1.20E+00
1.31E+00
res: 1.43E+00 1.28E+00 1.16E+00 1.25E+00 1.46E+00 1.23E+00
ene: -6.32E-01 -5.94E-01 -2.12E-01 -1.84E-01 -1.77E-01 -1.67E-01 -1.37E-01
-1.28E-01
ene: -1.03E-01 -9.01E-02 -6.86E-02 -5.41E-02 -2.24E-02 3.19E-03 1.34E-02
5.01E-02
ene: 8.77E-02 1.28E-01 2.08E-01 3.24E-01 3.41E-01 3.82E-01 4.34E-01
4.58E-01
ene: 4.87E-01 5.73E-01 6.03E-01 7.01E-01 7.81E-01 8.41E-01 8.67E-01
9.19E-01
ene: 9.70E-01 9.99E-01 1.04E+00 1.05E+00 1.07E+00 1.11E+00 1.12E+00
1.15E+00
ene: 1.18E+00 1.25E+00 1.32E+00 1.39E+00 1.42E+00 1.45E+00 1.49E+00
1.52E+00
ene: 1.53E+00 1.58E+00 1.62E+00 1.65E+00 1.68E+00 1.71E+00 1.74E+00
1.79E+00
ene: 1.82E+00 1.85E+00 1.89E+00 1.91E+00 1.93E+00 1.97E+00 1.99E+00
2.02E+00
ene: 2.04E+00 2.05E+00 2.08E+00 2.10E+00 2.12E+00 2.15E+00 2.17E+00
2.22E+00
ene: 2.24E+00 2.27E+00 2.28E+00 2.34E+00 2.36E+00 2.41E+00 2.44E+00
2.48E+00
ene: 2.49E+00 2.52E+00 2.52E+00 2.55E+00 2.60E+00 2.63E+00 2.66E+00
2.67E+00
ene: 2.72E+00 2.75E+00 2.76E+00 2.80E+00 2.83E+00 2.86E+00 2.86E+00
2.89E+00
ene: 2.91E+00 2.94E+00 2.97E+00 3.03E+00 3.05E+00 3.07E+00 3.09E+00
3.12E+00
ene: 3.15E+00 3.19E+00 3.22E+00 3.24E+00 3.27E+00 3.29E+00 3.33E+00
3.33E+00
ene: 3.38E+00 3.43E+00 3.47E+00 3.48E+00 3.49E+00 3.52E+00 3.54E+00
3.58E+00
ene: 3.61E+00 3.63E+00 3.66E+00 3.68E+00 3.70E+00 3.75E+00 3.77E+00
3.78E+00
ene: 3.80E+00 3.85E+00 3.86E+00 3.90E+00 3.93E+00 3.95E+00 3.98E+00
4.02E+00
ene: 4.04E+00 4.09E+00 4.11E+00 4.15E+00 4.18E+00 4.25E+00 4.27E+00
4.33E+00
ene: 4.37E+00 4.39E+00 4.43E+00 4.50E+00 4.55E+00 4.60E+00
res: 1.39E-02 2.26E-02 1.04E-02 1.48E-02 1.35E-02 1.98E-02 1.95E-02
2.18E-02
res: 1.97E-02 2.58E-02 3.08E-02 3.55E-02 3.14E-02 4.08E-02 3.08E-02
3.54E-02
res: 4.54E-02 7.56E-02 3.16E-02 2.91E-02 2.63E-02 3.34E-02 1.78E-02
2.08E-02
res: 2.51E-02 2.18E-02 2.13E-02 2.74E-02 2.13E-02 1.85E-02 1.60E-02
1.70E-02
res: 2.30E-02 1.98E-02 1.44E-02 1.63E-02 1.84E-02 1.51E-02 2.59E-02
2.66E-02
res: 1.26E-02 1.90E-02 2.12E-02 1.52E-02 1.25E-02 1.55E-02 1.87E-02
2.36E-02
res: 1.28E-02 1.10E-02 1.04E-02 1.71E-02 1.25E-02 1.70E-02 1.81E-02
1.46E-02
res: 1.55E-02 2.24E-02 1.89E-02 1.75E-02 1.88E-02 1.89E-02 1.84E-02
2.37E-02
res: 1.72E-02 1.66E-02 1.37E-02 1.77E-02 1.96E-02 1.67E-02 2.01E-02
2.18E-02
res: 1.60E-02 2.78E-02 2.40E-02 1.93E-02 1.99E-02 1.76E-02 2.00E-02
1.37E-02
res: 2.18E-02 2.24E-02 1.76E-02 2.06E-02 1.77E-02 1.85E-02 2.31E-02
2.08E-02
res: 2.19E-02 2.24E-02 2.27E-02 3.55E-02 4.41E-02 2.06E-02 2.39E-02
2.71E-02
res: 2.84E-02 2.98E-02 4.03E-02 2.01E-02 3.38E-02 3.41E-02 3.59E-02
2.05E-02
res: 3.24E-02 3.26E-02 4.64E-02 3.47E-02 3.61E-02 3.87E-02 4.57E-02
4.21E-02
res: 4.95E-02 3.39E-02 4.43E-02 4.12E-02 4.97E-02 5.02E-02 7.44E-02
7.05E-02
res: 5.41E-02 5.47E-02 6.34E-02 5.73E-02 5.12E-02 6.95E-02 8.04E-02
6.28E-02
res: 7.26E-02 8.46E-02 5.79E-02 9.49E-02 7.79E-02 8.09E-02 7.37E-02
9.24E-02
res: 8.26E-02 8.37E-02 9.98E-02 8.60E-02 7.51E-02 9.08E-02 9.71E-02
8.57E-02
res: 9.83E-02 9.85E-02 8.40E-02 1.01E-01 1.12E-01 1.07E-01
ene: -7.00E-01 -6.81E-01 -2.89E-01 -2.81E-01 -2.73E-01 -2.68E-01 -2.59E-01
-2.58E-01
ene: -2.42E-01 -2.36E-01 -2.29E-01 -2.22E-01 -2.01E-01 -1.70E-01 -1.50E-01
-1.37E-01
ene: -9.13E-02 -8.73E-02 1.07E-01 2.15E-01 2.54E-01 2.76E-01 3.54E-01
3.88E-01
ene: 4.09E-01 4.93E-01 5.32E-01 6.05E-01 7.03E-01 7.61E-01 7.99E-01
8.42E-01
ene: 8.90E-01 9.28E-01 9.81E-01 9.85E-01 1.01E+00 1.03E+00 1.05E+00
1.07E+00
ene: 1.13E+00 1.18E+00 1.24E+00 1.31E+00 1.37E+00 1.38E+00 1.41E+00
1.44E+00
ene: 1.48E+00 1.54E+00 1.57E+00 1.58E+00 1.63E+00 1.65E+00 1.67E+00
1.73E+00
ene: 1.76E+00 1.77E+00 1.81E+00 1.83E+00 1.86E+00 1.91E+00 1.92E+00
1.95E+00
ene: 1.98E+00 2.00E+00 2.02E+00 2.04E+00 2.05E+00 2.09E+00 2.11E+00
2.14E+00
ene: 2.18E+00 2.21E+00 2.24E+00 2.28E+00 2.30E+00 2.36E+00 2.39E+00
2.41E+00
ene: 2.44E+00 2.45E+00 2.47E+00 2.50E+00 2.54E+00 2.58E+00 2.59E+00
2.62E+00
ene: 2.65E+00 2.69E+00 2.69E+00 2.71E+00 2.74E+00 2.79E+00 2.80E+00
2.82E+00
ene: 2.84E+00 2.87E+00 2.88E+00 2.96E+00 2.97E+00 3.00E+00 3.02E+00
3.07E+00
ene: 3.08E+00 3.11E+00 3.13E+00 3.16E+00 3.18E+00 3.20E+00 3.22E+00
3.24E+00
ene: 3.28E+00 3.35E+00 3.36E+00 3.37E+00 3.39E+00 3.41E+00 3.43E+00
3.44E+00
ene: 3.48E+00 3.52E+00 3.53E+00 3.54E+00 3.57E+00 3.60E+00 3.62E+00
3.64E+00
ene: 3.66E+00 3.68E+00 3.70E+00 3.72E+00 3.75E+00 3.77E+00 3.78E+00
3.80E+00
ene: 3.82E+00 3.84E+00 3.89E+00 3.90E+00 3.91E+00 3.95E+00 3.97E+00
4.01E+00
ene: 4.04E+00 4.07E+00 4.09E+00 4.11E+00 4.14E+00 4.17E+00
res: 1.11E-02 1.48E-02 1.85E-02 1.40E-02 1.53E-02 1.56E-02 1.71E-02
1.34E-02
res: 1.89E-02 1.52E-02 2.11E-02 1.73E-02 1.64E-02 1.75E-02 2.20E-02
1.30E-02
res: 9.45E-03 1.23E-02 8.82E-03 1.21E-02 1.06E-02 1.12E-02 1.00E-02
7.36E-03
res: 7.81E-03 7.89E-03 7.34E-03 9.81E-03 7.50E-03 7.57E-03 6.68E-03
9.75E-03
res: 9.50E-03 9.32E-03 6.00E-03 7.95E-03 6.59E-03 8.02E-03 6.70E-03
7.22E-03
res: 4.29E-03 5.34E-03 8.75E-03 6.78E-03 6.63E-03 7.96E-03 7.36E-03
8.06E-03
res: 4.84E-03 5.37E-03 7.40E-03 5.99E-03 5.36E-03 8.59E-03 6.99E-03
8.89E-03
res: 9.75E-03 7.26E-03 1.20E-02 1.04E-02 7.82E-03 1.08E-02 7.01E-03
8.36E-03
res: 7.00E-03 6.70E-03 9.52E-03 5.72E-03 6.94E-03 8.40E-03 9.93E-03
1.19E-02
res: 1.13E-02 6.40E-03 7.68E-03 9.08E-03 8.91E-03 8.52E-03 7.63E-03
1.35E-02
res: 9.06E-03 1.09E-02 9.56E-03 9.14E-03 1.47E-02 1.11E-02 1.24E-02
1.09E-02
res: 1.47E-02 1.32E-02 1.75E-02 1.37E-02 1.82E-02 1.55E-02 1.20E-02
1.46E-02
res: 1.30E-02 1.92E-02 1.65E-02 2.15E-02 1.31E-02 1.62E-02 1.73E-02
1.91E-02
res: 1.69E-02 2.36E-02 2.02E-02 2.18E-02 3.50E-02 2.11E-02 1.78E-02
3.02E-02
res: 2.20E-02 2.87E-02 3.33E-02 3.01E-02 2.70E-02 2.80E-02 3.12E-02
3.99E-02
res: 3.43E-02 3.80E-02 4.00E-02 3.60E-02 3.91E-02 3.55E-02 3.50E-02
3.11E-02
res: 3.91E-02 4.43E-02 5.72E-02 4.12E-02 4.33E-02 3.66E-02 4.26E-02
5.01E-02
res: 5.65E-02 5.25E-02 4.78E-02 4.90E-02 5.16E-02 5.61E-02 5.36E-02
6.47E-02
res: 4.92E-02 6.67E-02 5.21E-02 4.85E-02 6.35E-02 6.05E-02
ene: -7.00E-01 -6.81E-01 -2.89E-01 -2.81E-01 -2.73E-01 -2.68E-01 -2.59E-01
-2.58E-01
ene: -2.42E-01 -2.36E-01 -2.29E-01 -2.22E-01 -2.01E-01 -1.70E-01 -1.50E-01
-1.37E-01
ene: -9.13E-02 -8.73E-02 1.07E-01 2.15E-01 2.54E-01 2.76E-01 3.54E-01
3.88E-01
ene: 4.09E-01 4.93E-01 5.32E-01 6.05E-01 7.03E-01 7.61E-01 7.99E-01
8.42E-01
ene: 8.90E-01 9.28E-01 9.81E-01 9.85E-01 1.01E+00 1.03E+00 1.05E+00
1.07E+00
ene: 1.13E+00 1.18E+00 1.24E+00 1.31E+00 1.37E+00 1.38E+00 1.41E+00
1.44E+00
ene: 1.48E+00 1.54E+00 1.57E+00 1.58E+00 1.63E+00 1.65E+00 1.67E+00
1.73E+00
ene: 1.76E+00 1.77E+00 1.81E+00 1.83E+00 1.86E+00 1.91E+00 1.92E+00
1.95E+00
ene: 1.98E+00 2.00E+00 2.02E+00 2.04E+00 2.05E+00 2.09E+00 2.11E+00
2.14E+00
ene: 2.18E+00 2.21E+00 2.24E+00 2.28E+00 2.30E+00 2.36E+00 2.39E+00
2.41E+00
ene: 2.44E+00 2.45E+00 2.47E+00 2.50E+00 2.54E+00 2.58E+00 2.59E+00
2.62E+00
ene: 2.65E+00 2.69E+00 2.69E+00 2.71E+00 2.74E+00 2.79E+00 2.80E+00
2.82E+00
ene: 2.84E+00 2.87E+00 2.88E+00 2.96E+00 2.97E+00 3.00E+00 3.02E+00
3.07E+00
ene: 3.08E+00 3.11E+00 3.13E+00 3.16E+00 3.18E+00 3.20E+00 3.22E+00
3.24E+00
ene: 3.28E+00 3.35E+00 3.36E+00 3.37E+00 3.39E+00 3.41E+00 3.43E+00
3.44E+00
ene: 3.48E+00 3.52E+00 3.53E+00 3.54E+00 3.57E+00 3.60E+00 3.62E+00
3.64E+00
ene: 3.66E+00 3.68E+00 3.70E+00 3.72E+00 3.75E+00 3.77E+00 3.78E+00
3.80E+00
ene: 3.82E+00 3.84E+00 3.89E+00 3.90E+00 3.91E+00 3.95E+00 3.97E+00
4.01E+00
ene: 4.04E+00 4.07E+00 4.09E+00 4.11E+00 4.14E+00 4.17E+00
eigenvalues (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.9959E-01 -6.8148E-01 -2.8948E-01 -2.8128E-01 -2.7342E-01 -2.6799E-01
-2.5918E-01 -2.5755E-01 -2.4162E-01 -2.3623E-01 -2.2859E-01 -2.2199E-01
-2.0147E-01 -1.6998E-01 -1.4966E-01 -1.3663E-01 -9.1295E-02 -8.7287E-02
1.0671E-01 2.1469E-01 2.5426E-01 2.7609E-01 3.5425E-01 3.8813E-01
4.0926E-01 4.9319E-01 5.3188E-01 6.0476E-01 7.0341E-01 7.6127E-01
7.9939E-01 8.4230E-01 8.8998E-01 9.2795E-01 9.8124E-01 9.8476E-01
1.0078E+00 1.0328E+00 1.0543E+00 1.0677E+00 1.1280E+00 1.1784E+00
1.2386E+00 1.3140E+00 1.3704E+00 1.3790E+00 1.4148E+00 1.4395E+00
1.4831E+00 1.5358E+00 1.5681E+00 1.5812E+00 1.6272E+00 1.6509E+00
1.6748E+00 1.7297E+00 1.7622E+00 1.7737E+00 1.8103E+00 1.8298E+00
1.8644E+00 1.9056E+00 1.9171E+00 1.9532E+00 1.9804E+00 2.0015E+00
2.0182E+00 2.0410E+00 2.0534E+00 2.0934E+00 2.1089E+00 2.1409E+00
2.1768E+00 2.2062E+00 2.2369E+00 2.2796E+00 2.3045E+00 2.3579E+00
2.3875E+00 2.4111E+00 2.4429E+00 2.4533E+00 2.4727E+00 2.4999E+00
2.5417E+00 2.5762E+00 2.5897E+00 2.6153E+00 2.6526E+00 2.6911E+00
2.6931E+00 2.7052E+00 2.7389E+00 2.7907E+00 2.8048E+00 2.8217E+00
2.8408E+00 2.8705E+00 2.8843E+00 2.9590E+00 2.9739E+00 2.9954E+00
3.0154E+00 3.0655E+00 3.0812E+00 3.1093E+00 3.1299E+00 3.1604E+00
3.1819E+00 3.2011E+00 3.2164E+00 3.2362E+00 3.2826E+00 3.3475E+00
3.3609E+00 3.3665E+00 3.3861E+00 3.4066E+00 3.4283E+00 3.4367E+00
3.4770E+00 3.5151E+00 3.5345E+00 3.5414E+00 3.5703E+00 3.6003E+00
3.6151E+00 3.6420E+00 3.6644E+00 3.6807E+00 3.7029E+00 3.7188E+00
3.7536E+00 3.7702E+00 3.7839E+00 3.7989E+00 3.8228E+00 3.8449E+00
3.8872E+00 3.9028E+00 3.9129E+00 3.9525E+00 3.9730E+00 4.0108E+00
4.0372E+00 4.0714E+00 4.0859E+00 4.1146E+00 4.1355E+00 4.1729E+00
mean kinetic energy (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
6.0678E-01 7.1414E-01 2.9368E+00 3.2490E+00 3.8068E+00 3.8122E+00
3.9472E+00 3.5031E+00 4.7062E+00 4.8503E+00 4.9662E+00 4.5698E+00
3.6115E+00 3.0640E+00 3.2542E+00 2.7664E+00 3.1763E+00 3.1682E+00
1.3743E+00 1.5129E+00 1.3267E+00 1.5403E+00 1.3329E+00 1.3345E+00
1.2081E+00 1.4746E+00 1.2647E+00 1.3844E+00 1.3481E+00 1.4191E+00
1.4162E+00 1.4935E+00 1.6031E+00 1.6702E+00 1.6548E+00 1.7965E+00
1.7763E+00 1.7734E+00 1.8678E+00 1.5723E+00 1.6990E+00 1.8145E+00
1.7852E+00 1.9986E+00 1.9075E+00 2.2242E+00 2.1114E+00 2.4033E+00
2.1718E+00 2.3193E+00 2.3185E+00 2.2357E+00 2.1386E+00 2.2767E+00
2.3853E+00 2.3114E+00 2.3261E+00 2.3356E+00 2.4002E+00 2.2916E+00
2.5062E+00 2.5178E+00 2.4478E+00 2.5626E+00 2.6185E+00 2.5578E+00
2.6478E+00 2.6500E+00 2.6753E+00 2.6998E+00 2.7392E+00 2.7760E+00
2.8193E+00 2.7642E+00 2.8037E+00 2.8973E+00 2.9019E+00 2.9970E+00
2.9372E+00 2.9406E+00 3.0566E+00 3.0446E+00 2.9434E+00 3.0125E+00
3.1446E+00 3.1260E+00 3.1326E+00 3.1441E+00 3.1280E+00 3.1993E+00
3.2276E+00 3.2863E+00 3.3117E+00 3.2971E+00 3.3314E+00 3.3278E+00
3.3698E+00 3.4086E+00 3.3726E+00 3.4628E+00 3.4812E+00 3.5195E+00
3.4753E+00 3.6537E+00 3.6462E+00 3.7483E+00 3.6244E+00 3.7139E+00
3.7556E+00 3.8028E+00 3.7781E+00 3.7900E+00 3.8506E+00 3.8642E+00
3.9507E+00 3.9393E+00 3.8973E+00 3.9064E+00 3.9661E+00 3.9449E+00
4.0283E+00 4.1209E+00 4.1044E+00 4.0678E+00 4.0797E+00 4.1469E+00
4.2087E+00 4.1294E+00 4.1427E+00 4.2376E+00 4.1556E+00 4.1463E+00
4.2573E+00 4.2163E+00 4.2107E+00 4.2738E+00 4.3371E+00 4.3852E+00
4.3689E+00 4.3617E+00 4.4029E+00 4.5228E+00 4.5120E+00 4.6088E+00
4.6120E+00 4.6321E+00 4.5974E+00 4.6078E+00 4.6683E+00 4.7139E+00
mean non-local energy (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
8.9409E-01 9.1892E-01 -2.5451E+00 -2.9138E+00 -3.6055E+00 -3.6049E+00
-3.7525E+00 -3.2433E+00 -5.0059E+00 -5.1567E+00 -5.2867E+00 -4.6535E+00
-3.1488E+00 -2.2763E+00 -2.3794E+00 -1.4491E+00 -1.6050E+00 -1.5330E+00
1.9747E-01 -1.0562E-01 -2.0376E-01 -2.5473E-01 -4.2314E-02 -1.9715E-01
-1.7587E-01 -1.4169E-01 -7.6263E-02 -2.6921E-01 -2.2525E-01 -1.7008E-01
-6.6725E-02 -1.8068E-01 -1.3151E-01 -1.3117E-01 -1.2357E-01 -1.4574E-01
-1.9250E-01 -1.2344E-01 -1.4513E-01 -7.0017E-02 -9.9752E-02 -1.1437E-01
-6.5494E-02 -2.1967E-01 -1.6980E-01 -1.5445E-01 -1.6514E-01 -2.6842E-01
-1.3311E-01 -1.4287E-01 -1.7475E-01 -1.4461E-01 -3.9935E-02 -1.5858E-02
-1.9420E-01 -5.9128E-02 -3.6079E-02 -7.7485E-02 -1.0405E-01 -2.9469E-02
-6.3343E-02 -5.5712E-02 -8.7897E-02 -6.1937E-02 -4.8476E-02 -5.5054E-02
-1.0274E-01 -6.0094E-02 -6.7454E-02 1.8604E-02 3.3333E-03 -1.6134E-02
2.7405E-02 -3.7224E-02 -4.7839E-02 -4.0501E-02 -6.3743E-02 -7.3366E-03
-3.9555E-02 -1.2986E-02 -9.3111E-02 6.8935E-03 -2.3778E-02 -5.3126E-02
-3.9738E-02 -6.2623E-02 -9.9227E-02 -2.5112E-02 -4.8696E-02 -2.1012E-02
-3.3868E-02 -4.8342E-02 -5.9413E-02 -6.1998E-02 -2.3456E-02 -2.8140E-02
-1.5930E-02 5.4090E-02 -2.0941E-02 -5.6609E-02 -3.5158E-02 -3.9071E-02
-1.5999E-02 2.7842E-02 -2.0250E-02 -2.3105E-02 -6.2970E-04 -2.6446E-02
-1.3975E-02 6.5016E-04 -3.4208E-02 -1.4062E-02 -3.7249E-03 1.0249E-02
-2.7157E-02 -2.6647E-03 -2.5363E-02 3.8813E-03 -5.8601E-03 -3.1859E-03
-2.5392E-02 -3.2992E-02 -3.7053E-02 -3.6228E-02 -1.5460E-03 -2.6489E-02
-1.2953E-02 -1.5603E-02 2.2233E-02 8.1551E-03 3.8849E-02 1.1807E-02
1.5401E-02 2.9587E-02 -1.4987E-02 4.2306E-03 4.3470E-03 -1.0703E-02
-7.3724E-03 9.7792E-03 -2.8608E-03 -3.9589E-02 -2.4171E-02 4.6201E-03
-2.2837E-04 -8.4102E-03 4.9319E-03 6.2241E-03 2.0779E-02 6.3878E-03
Non-SCF iterations; k pt # 5 k= -0.12500 0.12500 0.00000 band
residuals:
res: 1.54E+00 1.94E+00 1.59E+00 2.21E+00 1.83E+00 1.89E+00 1.81E+00
2.00E+00
res: 2.21E+00 1.74E+00 1.92E+00 2.11E+00 1.98E+00 1.68E+00 2.02E+00
1.95E+00
res: 1.84E+00 2.07E+00 2.05E+00 2.06E+00 1.91E+00 2.01E+00 1.93E+00
1.91E+00
res: 2.29E+00 1.97E+00 2.06E+00 1.95E+00 2.09E+00 1.96E+00 1.88E+00
2.04E+00
res: 1.99E+00 1.82E+00 2.24E+00 1.95E+00 2.02E+00 2.06E+00 1.83E+00
1.94E+00
res: 1.68E+00 1.59E+00 2.16E+00 1.75E+00 1.89E+00 2.08E+00 1.76E+00
1.95E+00
res: 1.72E+00 2.03E+00 1.89E+00 1.83E+00 2.06E+00 1.60E+00 1.70E+00
1.78E+00
res: 1.90E+00 1.83E+00 1.64E+00 1.69E+00 1.86E+00 1.64E+00 1.62E+00
1.66E+00
res: 1.56E+00 1.83E+00 1.89E+00 1.92E+00 1.76E+00 1.89E+00 1.85E+00
1.88E+00
res: 1.56E+00 1.61E+00 1.79E+00 1.68E+00 1.53E+00 1.84E+00 1.83E+00
1.62E+00
res: 1.71E+00 1.47E+00 1.43E+00 1.60E+00 1.54E+00 1.61E+00 1.62E+00
1.68E+00
res: 1.55E+00 1.70E+00 1.56E+00 1.63E+00 1.79E+00 1.51E+00 1.14E+00
1.49E+00
res: 1.59E+00 1.71E+00 1.73E+00 1.52E+00 1.55E+00 1.68E+00 1.53E+00
1.64E+00
res: 1.57E+00 1.39E+00 1.56E+00 1.57E+00 1.81E+00 1.62E+00 1.50E+00
1.79E+00
res: 1.39E+00 1.64E+00 1.72E+00 1.68E+00 1.74E+00 1.52E+00 1.79E+00
1.35E+00
res: 1.48E+00 1.45E+00 1.44E+00 1.47E+00 1.53E+00 1.34E+00 1.38E+00
1.42E+00
res: 1.50E+00 1.52E+00 1.40E+00 1.19E+00 1.54E+00 1.49E+00 1.38E+00
1.50E+00
res: 1.59E+00 1.52E+00 1.24E+00 1.26E+00 1.62E+00 1.26E+00 1.38E+00
1.17E+00
res: 1.31E+00 1.08E+00 1.25E+00 1.34E+00 1.45E+00 1.44E+00
ene: -6.64E-01 -6.03E-01 -2.11E-01 -1.92E-01 -1.76E-01 -1.68E-01 -1.49E-01
-1.27E-01
ene: -1.05E-01 -8.44E-02 -7.16E-02 -3.66E-02 -3.85E-03 2.22E-02 4.30E-02
5.70E-02
ene: 1.08E-01 1.35E-01 1.64E-01 2.53E-01 3.63E-01 4.27E-01 4.81E-01
5.02E-01
ene: 5.31E-01 5.45E-01 6.30E-01 6.75E-01 6.90E-01 7.50E-01 8.08E-01
8.31E-01
ene: 8.53E-01 9.43E-01 9.57E-01 1.00E+00 1.08E+00 1.11E+00 1.13E+00
1.16E+00
ene: 1.18E+00 1.22E+00 1.29E+00 1.37E+00 1.39E+00 1.42E+00 1.46E+00
1.55E+00
ene: 1.60E+00 1.62E+00 1.67E+00 1.67E+00 1.74E+00 1.79E+00 1.82E+00
1.84E+00
ene: 1.86E+00 1.88E+00 1.93E+00 1.98E+00 2.01E+00 2.04E+00 2.07E+00
2.08E+00
ene: 2.11E+00 2.15E+00 2.17E+00 2.19E+00 2.22E+00 2.24E+00 2.27E+00
2.28E+00
ene: 2.32E+00 2.33E+00 2.35E+00 2.38E+00 2.39E+00 2.41E+00 2.44E+00
2.46E+00
ene: 2.48E+00 2.49E+00 2.51E+00 2.54E+00 2.56E+00 2.57E+00 2.60E+00
2.64E+00
ene: 2.65E+00 2.68E+00 2.71E+00 2.72E+00 2.73E+00 2.76E+00 2.78E+00
2.81E+00
ene: 2.82E+00 2.85E+00 2.89E+00 2.92E+00 2.95E+00 2.97E+00 3.00E+00
3.05E+00
ene: 3.07E+00 3.11E+00 3.14E+00 3.17E+00 3.19E+00 3.21E+00 3.25E+00
3.28E+00
ene: 3.33E+00 3.36E+00 3.38E+00 3.40E+00 3.43E+00 3.46E+00 3.50E+00
3.52E+00
ene: 3.54E+00 3.58E+00 3.61E+00 3.63E+00 3.67E+00 3.68E+00 3.74E+00
3.76E+00
ene: 3.77E+00 3.80E+00 3.86E+00 3.91E+00 3.93E+00 3.95E+00 3.97E+00
4.03E+00
ene: 4.07E+00 4.09E+00 4.14E+00 4.21E+00 4.24E+00 4.29E+00 4.34E+00
4.37E+00
ene: 4.42E+00 4.46E+00 4.50E+00 4.56E+00 4.61E+00 4.83E+00
res: 1.08E-02 2.10E-02 1.14E-02 1.45E-02 1.80E-02 2.00E-02 2.01E-02
2.41E-02
res: 2.52E-02 2.79E-02 3.30E-02 3.27E-02 3.90E-02 3.34E-02 3.68E-02
3.46E-02
res: 3.50E-02 4.37E-02 5.79E-02 3.01E-02 2.99E-02 1.44E-02 1.25E-02
1.94E-02
res: 1.72E-02 2.19E-02 2.43E-02 1.69E-02 1.27E-02 1.27E-02 1.52E-02
1.58E-02
res: 2.10E-02 1.45E-02 2.25E-02 2.38E-02 1.83E-02 1.45E-02 2.30E-02
1.74E-02
res: 3.05E-02 3.06E-02 2.51E-02 1.31E-02 1.78E-02 1.81E-02 1.59E-02
1.51E-02
res: 1.16E-02 1.95E-02 2.07E-02 2.18E-02 1.46E-02 1.49E-02 1.64E-02
9.67E-03
res: 1.52E-02 1.69E-02 1.16E-02 1.52E-02 2.14E-02 1.32E-02 1.34E-02
1.64E-02
res: 1.59E-02 2.09E-02 1.49E-02 1.90E-02 2.15E-02 1.96E-02 1.37E-02
2.08E-02
res: 1.92E-02 1.80E-02 1.55E-02 2.31E-02 3.38E-02 1.84E-02 2.56E-02
1.88E-02
res: 3.13E-02 2.32E-02 2.91E-02 3.21E-02 1.64E-02 3.81E-02 2.17E-02
2.45E-02
res: 2.50E-02 3.31E-02 2.04E-02 2.00E-02 2.16E-02 2.79E-02 3.67E-02
2.98E-02
res: 2.59E-02 3.70E-02 1.73E-02 2.42E-02 3.40E-02 3.05E-02 2.84E-02
3.31E-02
res: 2.63E-02 2.76E-02 2.68E-02 2.78E-02 3.61E-02 4.24E-02 4.62E-02
2.73E-02
res: 3.53E-02 3.40E-02 3.07E-02 3.87E-02 4.03E-02 5.06E-02 4.47E-02
4.86E-02
res: 5.02E-02 5.18E-02 6.54E-02 5.59E-02 3.73E-02 7.77E-02 5.50E-02
7.24E-02
res: 6.82E-02 7.30E-02 9.49E-02 7.65E-02 8.98E-02 8.98E-02 8.54E-02
6.06E-02
res: 8.65E-02 9.93E-02 7.57E-02 7.18E-02 9.43E-02 7.74E-02 8.72E-02
7.98E-02
res: 9.83E-02 9.82E-02 8.16E-02 1.66E-01 1.30E-01 1.23E-01
ene: -7.18E-01 -6.87E-01 -2.85E-01 -2.81E-01 -2.77E-01 -2.75E-01 -2.73E-01
-2.71E-01
ene: -2.40E-01 -2.38E-01 -2.30E-01 -2.27E-01 -2.18E-01 -1.10E-01 -9.61E-02
-8.80E-02
ene: -6.43E-02 -6.07E-02 1.02E-02 1.57E-01 2.49E-01 3.65E-01 4.25E-01
4.27E-01
ene: 4.71E-01 4.75E-01 5.40E-01 6.13E-01 6.36E-01 6.99E-01 7.44E-01
7.62E-01
ene: 7.68E-01 8.61E-01 8.84E-01 9.21E-01 1.01E+00 1.04E+00 1.05E+00
1.07E+00
ene: 1.09E+00 1.12E+00 1.22E+00 1.32E+00 1.32E+00 1.35E+00 1.40E+00
1.50E+00
ene: 1.54E+00 1.55E+00 1.60E+00 1.60E+00 1.69E+00 1.74E+00 1.76E+00
1.80E+00
ene: 1.81E+00 1.82E+00 1.89E+00 1.93E+00 1.93E+00 1.98E+00 2.02E+00
2.03E+00
ene: 2.05E+00 2.07E+00 2.12E+00 2.13E+00 2.14E+00 2.17E+00 2.21E+00
2.22E+00
ene: 2.26E+00 2.27E+00 2.28E+00 2.31E+00 2.33E+00 2.35E+00 2.37E+00
2.38E+00
ene: 2.41E+00 2.42E+00 2.42E+00 2.45E+00 2.49E+00 2.51E+00 2.53E+00
2.57E+00
ene: 2.57E+00 2.61E+00 2.66E+00 2.67E+00 2.68E+00 2.68E+00 2.70E+00
2.74E+00
ene: 2.76E+00 2.77E+00 2.84E+00 2.86E+00 2.86E+00 2.90E+00 2.93E+00
2.97E+00
ene: 3.00E+00 3.04E+00 3.07E+00 3.10E+00 3.11E+00 3.11E+00 3.15E+00
3.21E+00
ene: 3.23E+00 3.28E+00 3.29E+00 3.30E+00 3.33E+00 3.35E+00 3.38E+00
3.40E+00
ene: 3.43E+00 3.45E+00 3.48E+00 3.50E+00 3.52E+00 3.57E+00 3.59E+00
3.63E+00
ene: 3.64E+00 3.65E+00 3.66E+00 3.72E+00 3.74E+00 3.78E+00 3.79E+00
3.82E+00
ene: 3.83E+00 3.88E+00 3.89E+00 3.92E+00 3.93E+00 3.97E+00 3.99E+00
4.01E+00
ene: 4.04E+00 4.05E+00 4.08E+00 4.12E+00 4.18E+00 4.22E+00
res: 9.62E-03 1.29E-02 1.52E-02 1.34E-02 1.30E-02 1.77E-02 1.75E-02
1.25E-02
res: 1.70E-02 2.26E-02 1.45E-02 1.77E-02 2.02E-02 1.55E-02 1.33E-02
1.01E-02
res: 1.50E-02 1.53E-02 8.70E-03 9.44E-03 1.26E-02 7.16E-03 7.80E-03
5.87E-03
res: 7.31E-03 7.38E-03 9.93E-03 6.36E-03 5.48E-03 6.35E-03 7.05E-03
8.58E-03
res: 5.43E-03 9.06E-03 6.48E-03 6.64E-03 7.68E-03 1.14E-02 6.72E-03
1.42E-02
res: 6.37E-03 1.01E-02 5.58E-03 6.69E-03 5.52E-03 7.44E-03 6.11E-03
7.36E-03
res: 6.46E-03 7.23E-03 7.38E-03 8.01E-03 7.95E-03 7.38E-03 8.84E-03
7.77E-03
res: 5.60E-03 4.44E-03 6.54E-03 8.65E-03 1.08E-02 7.40E-03 6.97E-03
8.07E-03
res: 7.46E-03 9.59E-03 8.47E-03 9.75E-03 1.13E-02 1.25E-02 9.90E-03
8.31E-03
res: 1.42E-02 1.28E-02 9.58E-03 9.44E-03 1.13E-02 1.05E-02 1.10E-02
1.33E-02
res: 1.26E-02 1.01E-02 1.38E-02 1.44E-02 1.27E-02 8.61E-03 9.89E-03
1.47E-02
res: 8.75E-03 1.01E-02 1.19E-02 1.02E-02 9.24E-03 1.36E-02 1.04E-02
1.19E-02
res: 1.05E-02 1.17E-02 8.78E-03 1.66E-02 1.39E-02 1.43E-02 1.38E-02
1.69E-02
res: 1.84E-02 1.36E-02 1.21E-02 1.63E-02 1.59E-02 2.60E-02 2.25E-02
1.58E-02
res: 2.40E-02 2.25E-02 2.05E-02 2.43E-02 2.37E-02 2.08E-02 3.35E-02
2.87E-02
res: 3.35E-02 2.99E-02 3.21E-02 2.92E-02 3.66E-02 3.24E-02 3.81E-02
3.90E-02
res: 3.36E-02 3.62E-02 4.34E-02 4.41E-02 4.56E-02 5.15E-02 4.93E-02
4.37E-02
res: 4.49E-02 4.15E-02 4.94E-02 3.83E-02 4.19E-02 4.93E-02 4.72E-02
4.99E-02
res: 5.53E-02 4.58E-02 5.76E-02 6.04E-02 5.63E-02 5.19E-02
ene: -7.18E-01 -6.87E-01 -2.85E-01 -2.81E-01 -2.77E-01 -2.75E-01 -2.73E-01
-2.71E-01
ene: -2.40E-01 -2.38E-01 -2.30E-01 -2.27E-01 -2.18E-01 -1.10E-01 -9.61E-02
-8.80E-02
ene: -6.43E-02 -6.07E-02 1.02E-02 1.57E-01 2.49E-01 3.65E-01 4.25E-01
4.27E-01
ene: 4.71E-01 4.75E-01 5.40E-01 6.13E-01 6.36E-01 6.99E-01 7.44E-01
7.62E-01
ene: 7.68E-01 8.61E-01 8.84E-01 9.21E-01 1.01E+00 1.04E+00 1.05E+00
1.07E+00
ene: 1.09E+00 1.12E+00 1.22E+00 1.32E+00 1.32E+00 1.35E+00 1.40E+00
1.50E+00
ene: 1.54E+00 1.55E+00 1.60E+00 1.60E+00 1.69E+00 1.74E+00 1.76E+00
1.80E+00
ene: 1.81E+00 1.82E+00 1.89E+00 1.93E+00 1.93E+00 1.98E+00 2.02E+00
2.03E+00
ene: 2.05E+00 2.07E+00 2.12E+00 2.13E+00 2.14E+00 2.17E+00 2.21E+00
2.22E+00
ene: 2.26E+00 2.27E+00 2.28E+00 2.31E+00 2.33E+00 2.35E+00 2.37E+00
2.38E+00
ene: 2.41E+00 2.42E+00 2.42E+00 2.45E+00 2.49E+00 2.51E+00 2.53E+00
2.57E+00
ene: 2.57E+00 2.61E+00 2.66E+00 2.67E+00 2.68E+00 2.68E+00 2.70E+00
2.74E+00
ene: 2.76E+00 2.77E+00 2.84E+00 2.86E+00 2.86E+00 2.90E+00 2.93E+00
2.97E+00
ene: 3.00E+00 3.04E+00 3.07E+00 3.10E+00 3.11E+00 3.11E+00 3.15E+00
3.21E+00
ene: 3.23E+00 3.28E+00 3.29E+00 3.30E+00 3.33E+00 3.35E+00 3.38E+00
3.40E+00
ene: 3.43E+00 3.45E+00 3.48E+00 3.50E+00 3.52E+00 3.57E+00 3.59E+00
3.63E+00
ene: 3.64E+00 3.65E+00 3.66E+00 3.72E+00 3.74E+00 3.78E+00 3.79E+00
3.82E+00
ene: 3.83E+00 3.88E+00 3.89E+00 3.92E+00 3.93E+00 3.97E+00 3.99E+00
4.01E+00
ene: 4.04E+00 4.05E+00 4.08E+00 4.12E+00 4.18E+00 4.22E+00
eigenvalues (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.1804E-01 -6.8703E-01 -2.8518E-01 -2.8052E-01 -2.7726E-01 -2.7515E-01
-2.7270E-01 -2.7052E-01 -2.3974E-01 -2.3776E-01 -2.3010E-01 -2.2678E-01
-2.1767E-01 -1.0975E-01 -9.6122E-02 -8.7989E-02 -6.4293E-02 -6.0669E-02
1.0165E-02 1.5693E-01 2.4909E-01 3.6501E-01 4.2522E-01 4.2652E-01
4.7108E-01 4.7520E-01 5.3989E-01 6.1271E-01 6.3555E-01 6.9892E-01
7.4421E-01 7.6238E-01 7.6804E-01 8.6133E-01 8.8428E-01 9.2091E-01
1.0087E+00 1.0361E+00 1.0459E+00 1.0665E+00 1.0877E+00 1.1152E+00
1.2173E+00 1.3183E+00 1.3234E+00 1.3467E+00 1.4001E+00 1.4968E+00
1.5425E+00 1.5487E+00 1.5968E+00 1.6025E+00 1.6950E+00 1.7400E+00
1.7558E+00 1.7994E+00 1.8148E+00 1.8159E+00 1.8869E+00 1.9267E+00
1.9342E+00 1.9843E+00 2.0239E+00 2.0320E+00 2.0540E+00 2.0712E+00
2.1172E+00 2.1295E+00 2.1428E+00 2.1716E+00 2.2102E+00 2.2172E+00
2.2602E+00 2.2692E+00 2.2775E+00 2.3059E+00 2.3255E+00 2.3466E+00
2.3680E+00 2.3826E+00 2.4144E+00 2.4160E+00 2.4202E+00 2.4530E+00
2.4891E+00 2.5088E+00 2.5297E+00 2.5706E+00 2.5738E+00 2.6142E+00
2.6570E+00 2.6678E+00 2.6777E+00 2.6801E+00 2.7002E+00 2.7406E+00
2.7589E+00 2.7699E+00 2.8417E+00 2.8590E+00 2.8620E+00 2.8979E+00
2.9265E+00 2.9685E+00 3.0025E+00 3.0434E+00 3.0714E+00 3.0969E+00
3.1104E+00 3.1134E+00 3.1453E+00 3.2132E+00 3.2336E+00 3.2776E+00
3.2904E+00 3.3012E+00 3.3308E+00 3.3455E+00 3.3840E+00 3.4036E+00
3.4299E+00 3.4461E+00 3.4800E+00 3.4965E+00 3.5193E+00 3.5675E+00
3.5888E+00 3.6284E+00 3.6397E+00 3.6506E+00 3.6589E+00 3.7231E+00
3.7419E+00 3.7764E+00 3.7856E+00 3.8230E+00 3.8312E+00 3.8834E+00
3.8924E+00 3.9210E+00 3.9324E+00 3.9685E+00 3.9864E+00 4.0069E+00
4.0357E+00 4.0469E+00 4.0759E+00 4.1245E+00 4.1833E+00 4.2235E+00
mean kinetic energy (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
5.1294E-01 6.8513E-01 3.6491E+00 3.8975E+00 3.8959E+00 3.8213E+00
3.8531E+00 1.7558E+00 4.7959E+00 4.8100E+00 4.9711E+00 4.7291E+00
4.6995E+00 3.0433E+00 3.1136E+00 2.9747E+00 3.3166E+00 3.4424E+00
1.2914E+00 8.9347E-01 2.0043E+00 9.7153E-01 1.0298E+00 1.0510E+00
9.6866E-01 1.1650E+00 1.2425E+00 1.4145E+00 1.2164E+00 1.1517E+00
1.2656E+00 1.2649E+00 1.3910E+00 1.7717E+00 1.3940E+00 2.2010E+00
1.8633E+00 2.1717E+00 1.8609E+00 2.3834E+00 1.6956E+00 1.8373E+00
1.8473E+00 1.8020E+00 2.0195E+00 2.0489E+00 1.9289E+00 2.2151E+00
2.6762E+00 2.2665E+00 2.4167E+00 2.2756E+00 2.2835E+00 2.4021E+00
2.5390E+00 2.2973E+00 2.2971E+00 2.4978E+00 2.5556E+00 2.5219E+00
2.7751E+00 2.5480E+00 2.7960E+00 2.6330E+00 2.5637E+00 2.7537E+00
2.6369E+00 2.6981E+00 2.7969E+00 2.7245E+00 2.6684E+00 2.7255E+00
2.7481E+00 2.7724E+00 2.7438E+00 2.8287E+00 2.8170E+00 2.7935E+00
2.7962E+00 2.8014E+00 2.9174E+00 2.9522E+00 2.8816E+00 2.9445E+00
2.9795E+00 2.9475E+00 3.0015E+00 2.9791E+00 3.0436E+00 3.0420E+00
3.2018E+00 3.3085E+00 3.1527E+00 3.2231E+00 3.2559E+00 3.3261E+00
3.3302E+00 3.2418E+00 3.3015E+00 3.2274E+00 3.3758E+00 3.4042E+00
3.3921E+00 3.4122E+00 3.5295E+00 3.5305E+00 3.4298E+00 3.5733E+00
3.6801E+00 3.7253E+00 3.7980E+00 3.9684E+00 3.8271E+00 3.9784E+00
3.7261E+00 3.8697E+00 3.8480E+00 3.9151E+00 3.9718E+00 3.9168E+00
4.0876E+00 3.9815E+00 3.9998E+00 4.1264E+00 4.2576E+00 4.0223E+00
4.0476E+00 4.1183E+00 4.1438E+00 4.2632E+00 4.2398E+00 4.2725E+00
4.2595E+00 4.2684E+00 4.3297E+00 4.3123E+00 4.2704E+00 4.5201E+00
4.4983E+00 4.7727E+00 4.5060E+00 4.5167E+00 4.6005E+00 4.5929E+00
4.8292E+00 4.4961E+00 4.5988E+00 4.6380E+00 4.6929E+00 4.7165E+00
mean non-local energy (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
8.6001E-01 9.0845E-01 -3.4141E+00 -3.7145E+00 -3.7283E+00 -3.6218E+00
-3.6490E+00 -9.5584E-01 -5.1126E+00 -5.1263E+00 -5.2925E+00 -4.9341E+00
-4.7898E+00 -1.6634E+00 -1.5467E+00 -1.6486E+00 -1.5036E+00 -1.6643E+00
1.6913E-01 1.8109E-01 -1.6231E-01 -1.3995E-01 -8.0986E-02 -4.6034E-02
-3.6273E-02 -5.3419E-02 -3.6578E-01 -5.1734E-01 -2.2367E-01 -1.6450E-01
-1.6296E-01 -1.5033E-01 -3.1505E-01 -1.8422E-01 -8.2010E-02 -3.5804E-01
-7.5567E-02 -2.3130E-01 1.6344E-02 -2.7752E-01 -9.1833E-02 -9.2393E-02
-1.6847E-02 -9.2745E-02 -1.4500E-01 -1.0662E-01 4.6391E-04 -9.8629E-02
-4.2529E-01 -1.7050E-01 -1.1200E-01 -1.6331E-01 -2.9988E-01 -7.7987E-02
-7.2939E-02 2.7679E-02 -1.0667E-01 -5.2632E-02 1.1632E-01 -3.4366E-02
3.1651E-02 2.4224E-01 -9.6377E-02 -2.9187E-02 -3.7913E-02 2.3199E-02
-2.2707E-02 -4.6135E-02 -7.4171E-02 -5.9282E-03 4.1251E-02 -6.6756E-02
-1.5738E-02 2.9617E-02 -3.8636E-02 6.4136E-02 -3.0947E-02 -2.0940E-02
-1.7723E-02 -2.9150E-02 -2.8787E-02 -9.0324E-02 -4.6794E-02 4.5797E-02
-1.2472E-01 -7.9161E-02 -7.1167E-02 -3.2315E-02 -5.4373E-03 -4.4589E-03
-1.2485E-02 -7.7415E-02 -7.5215E-02 -3.2317E-02 -1.6911E-02 -1.1626E-01
-7.8781E-03 -5.7559E-02 -4.7238E-02 1.7448E-02 -7.6680E-03 -3.8955E-02
-5.5287E-03 -2.7185E-02 -1.0345E-01 4.5586E-03 2.2152E-02 2.2447E-02
-1.1093E-01 -1.8391E-01 1.0321E-02 -1.3860E-01 -1.9856E-01 -5.5079E-02
-4.9284E-02 -9.9191E-02 -2.6247E-02 -1.4296E-01 9.6050E-02 -9.4445E-03
3.2487E-02 -1.0816E-02 -7.7451E-02 -1.4599E-02 -5.6127E-03 -2.3924E-03
1.6563E-02 -2.5668E-02 -2.9718E-02 -1.8095E-02 -3.5991E-02 -3.7659E-02
-1.2184E-02 -1.9051E-02 -4.4001E-02 -1.5085E-02 4.2849E-03 -5.5711E-02
-5.7635E-02 -6.6671E-02 9.1730E-02 6.2119E-02 -9.1066E-03 6.8508E-02
-2.4178E-02 1.4509E-02 -1.8570E-02 5.7750E-03 -4.9629E-02 3.3250E-02
Non-SCF iterations; k pt # 6 k= -0.25000 0.12500 -0.12500 band
residuals:
res: 1.99E+00 1.84E+00 2.13E+00 1.73E+00 2.09E+00 1.70E+00 1.84E+00
1.81E+00
res: 1.92E+00 2.10E+00 2.04E+00 2.09E+00 1.95E+00 2.25E+00 1.76E+00
1.79E+00
res: 1.78E+00 2.16E+00 1.84E+00 2.09E+00 2.07E+00 2.40E+00 1.95E+00
2.10E+00
res: 2.05E+00 1.79E+00 2.00E+00 2.05E+00 1.79E+00 1.56E+00 2.16E+00
1.77E+00
res: 2.14E+00 2.00E+00 1.94E+00 1.56E+00 1.98E+00 1.96E+00 2.06E+00
1.80E+00
res: 2.08E+00 1.97E+00 1.92E+00 2.00E+00 2.09E+00 1.69E+00 1.87E+00
1.93E+00
res: 1.95E+00 1.69E+00 1.66E+00 2.01E+00 1.85E+00 1.59E+00 1.45E+00
1.74E+00
res: 1.81E+00 1.69E+00 1.98E+00 1.69E+00 1.69E+00 1.85E+00 1.99E+00
1.63E+00
res: 1.92E+00 1.55E+00 1.76E+00 1.76E+00 1.56E+00 1.92E+00 1.48E+00
1.80E+00
res: 1.87E+00 1.78E+00 1.86E+00 1.71E+00 1.37E+00 1.41E+00 1.74E+00
1.61E+00
res: 1.69E+00 1.85E+00 1.92E+00 1.74E+00 1.53E+00 1.99E+00 1.76E+00
1.74E+00
res: 1.61E+00 1.56E+00 1.90E+00 1.51E+00 1.49E+00 1.60E+00 1.46E+00
1.58E+00
res: 1.78E+00 1.71E+00 1.67E+00 1.57E+00 1.55E+00 1.62E+00 1.64E+00
1.37E+00
res: 1.67E+00 1.50E+00 1.89E+00 1.22E+00 1.37E+00 1.35E+00 1.62E+00
1.66E+00
res: 1.55E+00 1.53E+00 1.55E+00 1.44E+00 1.69E+00 1.47E+00 1.37E+00
1.53E+00
res: 1.33E+00 1.40E+00 1.54E+00 1.51E+00 1.61E+00 1.60E+00 1.45E+00
1.36E+00
res: 1.82E+00 1.39E+00 1.55E+00 1.38E+00 1.52E+00 1.54E+00 1.53E+00
1.19E+00
res: 1.60E+00 1.07E+00 1.25E+00 1.50E+00 1.20E+00 1.45E+00 1.30E+00
1.39E+00
res: 1.54E+00 1.21E+00 1.31E+00 1.14E+00 1.32E+00 1.40E+00
ene: -6.47E-01 -6.02E-01 -2.09E-01 -1.92E-01 -1.80E-01 -1.55E-01 -1.34E-01
-1.28E-01
ene: -1.18E-01 -9.20E-02 -7.98E-02 -6.50E-02 -1.64E-02 6.65E-03 3.40E-02
6.39E-02
ene: 8.73E-02 1.45E-01 1.89E-01 2.90E-01 3.53E-01 3.84E-01 4.71E-01
5.05E-01
ene: 5.19E-01 5.68E-01 6.19E-01 6.32E-01 7.81E-01 7.95E-01 8.49E-01
8.86E-01
ene: 8.96E-01 9.49E-01 9.81E-01 1.04E+00 1.05E+00 1.08E+00 1.13E+00
1.15E+00
ene: 1.18E+00 1.22E+00 1.25E+00 1.39E+00 1.44E+00 1.45E+00 1.50E+00
1.57E+00
ene: 1.58E+00 1.60E+00 1.63E+00 1.65E+00 1.71E+00 1.73E+00 1.77E+00
1.84E+00
ene: 1.86E+00 1.90E+00 1.92E+00 1.97E+00 1.98E+00 1.99E+00 2.03E+00
2.07E+00
ene: 2.09E+00 2.11E+00 2.15E+00 2.17E+00 2.20E+00 2.21E+00 2.24E+00
2.26E+00
ene: 2.28E+00 2.31E+00 2.33E+00 2.36E+00 2.38E+00 2.39E+00 2.43E+00
2.44E+00
ene: 2.48E+00 2.50E+00 2.52E+00 2.55E+00 2.57E+00 2.61E+00 2.62E+00
2.64E+00
ene: 2.66E+00 2.70E+00 2.73E+00 2.75E+00 2.77E+00 2.80E+00 2.83E+00
2.84E+00
ene: 2.88E+00 2.92E+00 2.96E+00 2.99E+00 2.99E+00 3.02E+00 3.04E+00
3.06E+00
ene: 3.08E+00 3.13E+00 3.16E+00 3.18E+00 3.22E+00 3.27E+00 3.28E+00
3.32E+00
ene: 3.34E+00 3.36E+00 3.41E+00 3.43E+00 3.43E+00 3.47E+00 3.53E+00
3.55E+00
ene: 3.58E+00 3.59E+00 3.63E+00 3.66E+00 3.70E+00 3.73E+00 3.76E+00
3.78E+00
ene: 3.83E+00 3.84E+00 3.88E+00 3.91E+00 3.93E+00 3.96E+00 4.00E+00
4.03E+00
ene: 4.08E+00 4.10E+00 4.15E+00 4.18E+00 4.24E+00 4.27E+00 4.31E+00
4.34E+00
ene: 4.41E+00 4.44E+00 4.51E+00 4.59E+00 4.64E+00 4.67E+00
res: 1.41E-02 1.70E-02 1.23E-02 1.24E-02 1.33E-02 2.22E-02 2.35E-02
2.29E-02
res: 2.30E-02 2.60E-02 2.49E-02 2.74E-02 3.56E-02 3.74E-02 3.95E-02
4.85E-02
res: 4.22E-02 5.30E-02 3.87E-02 2.87E-02 2.59E-02 2.14E-02 2.26E-02
2.39E-02
res: 2.96E-02 1.93E-02 2.27E-02 1.68E-02 1.76E-02 1.98E-02 1.58E-02
2.39E-02
res: 1.43E-02 2.20E-02 1.05E-02 1.35E-02 1.91E-02 1.70E-02 1.80E-02
2.22E-02
res: 1.77E-02 2.89E-02 2.19E-02 1.76E-02 1.50E-02 1.83E-02 1.31E-02
1.49E-02
res: 1.86E-02 2.07E-02 1.22E-02 2.45E-02 1.24E-02 2.18E-02 1.42E-02
1.86E-02
res: 2.40E-02 1.27E-02 1.97E-02 1.41E-02 1.46E-02 1.69E-02 1.57E-02
1.40E-02
res: 1.61E-02 1.49E-02 1.66E-02 2.05E-02 3.21E-02 1.34E-02 2.19E-02
2.22E-02
res: 1.81E-02 2.34E-02 1.92E-02 2.03E-02 2.35E-02 2.86E-02 1.74E-02
2.72E-02
res: 1.68E-02 2.17E-02 2.16E-02 3.62E-02 2.22E-02 1.58E-02 1.94E-02
2.24E-02
res: 2.68E-02 3.15E-02 1.97E-02 3.07E-02 2.12E-02 2.65E-02 2.37E-02
3.33E-02
res: 4.44E-02 3.03E-02 2.74E-02 1.57E-02 2.83E-02 2.27E-02 2.75E-02
3.96E-02
res: 4.64E-02 2.52E-02 3.14E-02 4.38E-02 3.90E-02 4.89E-02 3.06E-02
2.37E-02
res: 3.89E-02 4.08E-02 4.64E-02 4.82E-02 4.27E-02 4.56E-02 6.07E-02
7.38E-02
res: 5.29E-02 5.83E-02 5.93E-02 5.66E-02 5.10E-02 8.96E-02 7.10E-02
5.61E-02
res: 9.85E-02 7.98E-02 5.80E-02 8.39E-02 9.14E-02 6.65E-02 9.57E-02
6.34E-02
res: 9.63E-02 7.22E-02 9.78E-02 9.42E-02 8.16E-02 9.36E-02 1.17E-01
8.52E-02
res: 8.20E-02 8.52E-02 9.19E-02 1.13E-01 9.83E-02 1.05E-01
ene: -7.10E-01 -6.86E-01 -2.88E-01 -2.81E-01 -2.75E-01 -2.74E-01 -2.68E-01
-2.65E-01
ene: -2.41E-01 -2.38E-01 -2.30E-01 -2.26E-01 -2.06E-01 -1.35E-01 -1.25E-01
-1.06E-01
ene: -7.37E-02 -7.31E-02 5.49E-02 1.85E-01 2.53E-01 3.19E-01 3.82E-01
4.21E-01
ene: 4.27E-01 4.93E-01 5.41E-01 5.65E-01 7.15E-01 7.31E-01 7.85E-01
7.96E-01
ene: 8.45E-01 8.65E-01 9.31E-01 9.73E-01 9.78E-01 1.02E+00 1.04E+00
1.07E+00
ene: 1.11E+00 1.13E+00 1.16E+00 1.31E+00 1.38E+00 1.39E+00 1.44E+00
1.50E+00
ene: 1.51E+00 1.53E+00 1.56E+00 1.59E+00 1.65E+00 1.66E+00 1.71E+00
1.76E+00
ene: 1.77E+00 1.85E+00 1.86E+00 1.91E+00 1.92E+00 1.94E+00 1.97E+00
2.02E+00
ene: 2.02E+00 2.06E+00 2.09E+00 2.09E+00 2.10E+00 2.15E+00 2.18E+00
2.20E+00
ene: 2.20E+00 2.24E+00 2.27E+00 2.27E+00 2.31E+00 2.33E+00 2.37E+00
2.38E+00
ene: 2.42E+00 2.43E+00 2.46E+00 2.46E+00 2.51E+00 2.55E+00 2.56E+00
2.58E+00
ene: 2.59E+00 2.62E+00 2.66E+00 2.67E+00 2.70E+00 2.74E+00 2.75E+00
2.76E+00
ene: 2.80E+00 2.86E+00 2.88E+00 2.92E+00 2.94E+00 2.94E+00 2.96E+00
2.97E+00
ene: 3.00E+00 3.07E+00 3.07E+00 3.08E+00 3.16E+00 3.16E+00 3.21E+00
3.24E+00
ene: 3.26E+00 3.27E+00 3.29E+00 3.32E+00 3.34E+00 3.36E+00 3.39E+00
3.40E+00
ene: 3.46E+00 3.47E+00 3.52E+00 3.53E+00 3.56E+00 3.59E+00 3.61E+00
3.62E+00
ene: 3.64E+00 3.67E+00 3.71E+00 3.75E+00 3.77E+00 3.79E+00 3.81E+00
3.81E+00
ene: 3.84E+00 3.88E+00 3.90E+00 3.91E+00 3.93E+00 3.95E+00 4.00E+00
4.03E+00
ene: 4.08E+00 4.09E+00 4.10E+00 4.13E+00 4.18E+00 4.23E+00
res: 9.50E-03 1.17E-02 1.69E-02 1.39E-02 1.55E-02 1.72E-02 1.18E-02
1.85E-02
res: 1.60E-02 1.53E-02 1.43E-02 1.47E-02 1.90E-02 1.40E-02 1.88E-02
1.64E-02
res: 1.28E-02 1.61E-02 1.01E-02 1.40E-02 1.18E-02 6.92E-03 1.42E-02
7.06E-03
res: 8.73E-03 8.29E-03 6.60E-03 6.56E-03 8.79E-03 6.17E-03 7.32E-03
9.17E-03
res: 5.62E-03 6.79E-03 7.30E-03 4.97E-03 6.66E-03 6.86E-03 9.94E-03
7.28E-03
res: 5.77E-03 5.94E-03 7.63E-03 9.38E-03 9.70E-03 5.12E-03 6.79E-03
9.03E-03
res: 6.74E-03 7.83E-03 1.13E-02 4.82E-03 8.63E-03 6.15E-03 7.21E-03
1.03E-02
res: 1.06E-02 6.67E-03 6.57E-03 9.14E-03 8.03E-03 6.28E-03 6.28E-03
8.85E-03
res: 7.43E-03 1.01E-02 7.88E-03 1.64E-02 1.14E-02 8.79E-03 8.77E-03
9.52E-03
res: 1.11E-02 7.73E-03 1.13E-02 1.24E-02 9.13E-03 9.41E-03 9.41E-03
8.06E-03
res: 1.38E-02 8.76E-03 1.10E-02 1.40E-02 8.93E-03 1.12E-02 9.44E-03
9.97E-03
res: 1.26E-02 1.45E-02 1.27E-02 1.48E-02 1.35E-02 1.53E-02 1.78E-02
1.37E-02
res: 1.45E-02 1.27E-02 2.14E-02 1.68E-02 1.29E-02 2.10E-02 1.88E-02
1.30E-02
res: 1.45E-02 1.89E-02 1.82E-02 1.81E-02 1.34E-02 3.14E-02 1.75E-02
2.07E-02
res: 1.62E-02 2.64E-02 2.45E-02 2.69E-02 3.75E-02 2.21E-02 3.70E-02
3.35E-02
res: 2.90E-02 3.58E-02 3.64E-02 3.35E-02 3.43E-02 4.21E-02 3.96E-02
3.91E-02
res: 4.29E-02 3.60E-02 4.52E-02 3.47E-02 4.18E-02 3.57E-02 4.90E-02
5.07E-02
res: 4.48E-02 4.96E-02 5.75E-02 5.29E-02 4.91E-02 4.79E-02 5.79E-02
4.81E-02
res: 4.87E-02 4.84E-02 5.07E-02 4.77E-02 5.09E-02 6.13E-02
ene: -7.10E-01 -6.86E-01 -2.88E-01 -2.81E-01 -2.75E-01 -2.74E-01 -2.68E-01
-2.65E-01
ene: -2.41E-01 -2.38E-01 -2.30E-01 -2.26E-01 -2.06E-01 -1.35E-01 -1.25E-01
-1.06E-01
ene: -7.37E-02 -7.31E-02 5.49E-02 1.85E-01 2.53E-01 3.19E-01 3.82E-01
4.21E-01
ene: 4.27E-01 4.93E-01 5.41E-01 5.65E-01 7.15E-01 7.31E-01 7.85E-01
7.96E-01
ene: 8.45E-01 8.65E-01 9.31E-01 9.73E-01 9.78E-01 1.02E+00 1.04E+00
1.07E+00
ene: 1.11E+00 1.13E+00 1.16E+00 1.31E+00 1.38E+00 1.39E+00 1.44E+00
1.50E+00
ene: 1.51E+00 1.53E+00 1.56E+00 1.59E+00 1.65E+00 1.66E+00 1.71E+00
1.76E+00
ene: 1.77E+00 1.85E+00 1.86E+00 1.91E+00 1.92E+00 1.94E+00 1.97E+00
2.02E+00
ene: 2.02E+00 2.06E+00 2.09E+00 2.09E+00 2.10E+00 2.15E+00 2.18E+00
2.20E+00
ene: 2.20E+00 2.24E+00 2.27E+00 2.27E+00 2.31E+00 2.33E+00 2.37E+00
2.38E+00
ene: 2.42E+00 2.43E+00 2.46E+00 2.46E+00 2.51E+00 2.55E+00 2.56E+00
2.58E+00
ene: 2.59E+00 2.62E+00 2.66E+00 2.67E+00 2.70E+00 2.74E+00 2.75E+00
2.76E+00
ene: 2.80E+00 2.86E+00 2.88E+00 2.92E+00 2.94E+00 2.94E+00 2.96E+00
2.97E+00
ene: 3.00E+00 3.07E+00 3.07E+00 3.08E+00 3.16E+00 3.16E+00 3.21E+00
3.24E+00
ene: 3.26E+00 3.27E+00 3.29E+00 3.32E+00 3.34E+00 3.36E+00 3.39E+00
3.40E+00
ene: 3.46E+00 3.47E+00 3.52E+00 3.53E+00 3.56E+00 3.59E+00 3.61E+00
3.62E+00
ene: 3.64E+00 3.67E+00 3.71E+00 3.75E+00 3.77E+00 3.79E+00 3.81E+00
3.81E+00
ene: 3.84E+00 3.88E+00 3.90E+00 3.91E+00 3.93E+00 3.95E+00 4.00E+00
4.03E+00
ene: 4.08E+00 4.09E+00 4.10E+00 4.13E+00 4.18E+00 4.23E+00
eigenvalues (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.1034E-01 -6.8558E-01 -2.8847E-01 -2.8134E-01 -2.7547E-01 -2.7446E-01
-2.6815E-01 -2.6494E-01 -2.4096E-01 -2.3844E-01 -2.3009E-01 -2.2560E-01
-2.0564E-01 -1.3478E-01 -1.2549E-01 -1.0614E-01 -7.3734E-02 -7.3120E-02
5.4912E-02 1.8476E-01 2.5319E-01 3.1943E-01 3.8235E-01 4.2106E-01
4.2731E-01 4.9319E-01 5.4146E-01 5.6487E-01 7.1498E-01 7.3108E-01
7.8454E-01 7.9561E-01 8.4512E-01 8.6482E-01 9.3140E-01 9.7331E-01
9.7764E-01 1.0187E+00 1.0370E+00 1.0713E+00 1.1149E+00 1.1319E+00
1.1610E+00 1.3133E+00 1.3755E+00 1.3857E+00 1.4375E+00 1.4960E+00
1.5120E+00 1.5264E+00 1.5578E+00 1.5868E+00 1.6491E+00 1.6641E+00
1.7113E+00 1.7638E+00 1.7743E+00 1.8473E+00 1.8620E+00 1.9085E+00
1.9234E+00 1.9433E+00 1.9734E+00 2.0224E+00 2.0235E+00 2.0566E+00
2.0883E+00 2.0935E+00 2.1045E+00 2.1456E+00 2.1780E+00 2.2008E+00
2.2038E+00 2.2433E+00 2.2676E+00 2.2744E+00 2.3127E+00 2.3335E+00
2.3672E+00 2.3837E+00 2.4235E+00 2.4283E+00 2.4608E+00 2.4633E+00
2.5070E+00 2.5500E+00 2.5626E+00 2.5838E+00 2.5884E+00 2.6172E+00
2.6635E+00 2.6721E+00 2.7027E+00 2.7353E+00 2.7508E+00 2.7634E+00
2.7970E+00 2.8589E+00 2.8788E+00 2.9235E+00 2.9414E+00 2.9423E+00
2.9633E+00 2.9677E+00 2.9991E+00 3.0685E+00 3.0710E+00 3.0836E+00
3.1552E+00 3.1623E+00 3.2082E+00 3.2386E+00 3.2604E+00 3.2689E+00
3.2925E+00 3.3195E+00 3.3398E+00 3.3619E+00 3.3908E+00 3.3952E+00
3.4553E+00 3.4723E+00 3.5175E+00 3.5255E+00 3.5625E+00 3.5906E+00
3.6068E+00 3.6209E+00 3.6417E+00 3.6750E+00 3.7058E+00 3.7492E+00
3.7685E+00 3.7909E+00 3.8050E+00 3.8129E+00 3.8380E+00 3.8789E+00
3.9012E+00 3.9145E+00 3.9280E+00 3.9476E+00 3.9999E+00 4.0276E+00
4.0772E+00 4.0913E+00 4.1027E+00 4.1318E+00 4.1798E+00 4.2297E+00
mean kinetic energy (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
5.5081E-01 6.9248E-01 3.3195E+00 3.3596E+00 3.7513E+00 3.8995E+00
3.9663E+00 2.7954E+00 4.7706E+00 4.8071E+00 4.9610E+00 4.7740E+00
3.9967E+00 2.9772E+00 3.1187E+00 3.0527E+00 3.3389E+00 3.2692E+00
1.3407E+00 1.2732E+00 1.7017E+00 1.0982E+00 1.2023E+00 1.1010E+00
1.1205E+00 1.2323E+00 1.3101E+00 1.3326E+00 1.3642E+00 1.2669E+00
1.2414E+00 1.5308E+00 1.5096E+00 1.6020E+00 1.8820E+00 1.7285E+00
1.5089E+00 1.9782E+00 1.9305E+00 1.9631E+00 1.8124E+00 1.9587E+00
1.8736E+00 1.9511E+00 2.1660E+00 2.0510E+00 2.1345E+00 1.9715E+00
2.4390E+00 2.2723E+00 2.3629E+00 2.0644E+00 2.3334E+00 2.1292E+00
2.5566E+00 2.4594E+00 2.3881E+00 2.4187E+00 2.3481E+00 2.5423E+00
2.5158E+00 2.6900E+00 2.7239E+00 2.5411E+00 2.6515E+00 2.7050E+00
2.6867E+00 2.7068E+00 2.6802E+00 2.7013E+00 2.8274E+00 2.7524E+00
2.7172E+00 2.8006E+00 2.8753E+00 2.7328E+00 2.8282E+00 2.8135E+00
2.8254E+00 2.8404E+00 2.8742E+00 2.9109E+00 3.0465E+00 2.9964E+00
3.1058E+00 3.0016E+00 3.0910E+00 3.1110E+00 3.1138E+00 3.1548E+00
3.1538E+00 3.1431E+00 3.1993E+00 3.2131E+00 3.3351E+00 3.2179E+00
3.3158E+00 3.4036E+00 3.3328E+00 3.4414E+00 3.4211E+00 3.4443E+00
3.4496E+00 3.4738E+00 3.5244E+00 3.6237E+00 3.5960E+00 3.6434E+00
3.7308E+00 3.7350E+00 3.6715E+00 3.7272E+00 3.7557E+00 3.8946E+00
3.7404E+00 3.8872E+00 3.9131E+00 3.9840E+00 3.9501E+00 4.0211E+00
4.0325E+00 4.1280E+00 3.9802E+00 4.0256E+00 4.2438E+00 4.1448E+00
4.1796E+00 4.1336E+00 4.2359E+00 4.2484E+00 4.2421E+00 4.3592E+00
4.2643E+00 4.3700E+00 4.4000E+00 4.3352E+00 4.3914E+00 4.5363E+00
4.5015E+00 4.4279E+00 4.4958E+00 4.4831E+00 4.4901E+00 4.6004E+00
4.5272E+00 4.6366E+00 4.6250E+00 4.6530E+00 4.6604E+00 4.7023E+00
mean non-local energy (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
8.7480E-01 9.1216E-01 -3.0189E+00 -3.0450E+00 -3.5288E+00 -3.7255E+00
-3.7938E+00 -2.2979E+00 -5.0831E+00 -5.1193E+00 -5.2812E+00 -4.9724E+00
-3.7521E+00 -1.8273E+00 -2.0807E+00 -1.6097E+00 -1.6595E+00 -1.5208E+00
2.2778E-01 1.1886E-01 -2.2695E-01 -1.9417E-01 -2.7123E-02 -1.5918E-01
-9.3169E-02 -5.8861E-02 -3.5207E-01 -2.9826E-01 -2.4976E-01 -2.1131E-01
-1.2095E-01 -1.8204E-01 -1.8575E-01 -1.5517E-01 -2.5181E-01 -1.8512E-01
-8.4948E-02 -1.4535E-01 -1.8372E-01 -9.6926E-02 -6.7077E-02 -1.3092E-01
-6.5334E-02 -1.0941E-01 -1.4929E-01 -1.1357E-01 -1.6964E-01 -6.2714E-02
-2.5577E-01 -2.2373E-01 -2.2689E-01 -6.7441E-02 -7.7801E-02 4.2322E-02
-1.4768E-01 -1.1038E-01 -1.4307E-01 -8.5267E-02 -7.5646E-02 -8.0394E-02
1.8203E-02 2.1530E-02 -7.6342E-02 1.7493E-01 1.9422E-03 -2.1777E-02
-1.8792E-02 -1.0364E-01 -7.7688E-02 -2.3704E-02 1.5487E-02 2.4227E-02
-1.4325E-02 -3.7874E-02 -1.3382E-02 5.1513E-02 -1.8924E-04 8.1322E-03
-5.2253E-02 -7.3770E-02 -9.3324E-03 -7.3903E-02 -1.1007E-01 -1.3553E-01
-5.9842E-02 -2.1461E-02 -1.6477E-02 -5.8606E-02 -5.2358E-02 -6.8867E-03
-1.3589E-02 -7.5745E-02 -5.1369E-02 7.2881E-03 -9.1450E-02 -1.8642E-02
-5.1707E-02 -3.5854E-02 -4.4785E-02 -1.0283E-02 -5.2978E-02 -7.1256E-02
1.1526E-02 7.3654E-03 -3.3480E-02 -5.0763E-02 -5.8715E-02 -3.9025E-02
2.7416E-02 -3.7476E-02 -1.8910E-02 -6.3478E-02 -9.5135E-03 2.2687E-02
3.5331E-03 -9.6642E-02 -6.3888E-02 -6.3869E-02 -4.6710E-02 -1.7494E-03
-5.6488E-03 7.2222E-03 -4.7295E-02 -4.0204E-02 -4.5198E-02 -2.2551E-02
-3.4191E-02 -1.8868E-02 -3.8003E-02 -6.1488E-02 -3.7920E-02 -6.0139E-02
-6.5604E-03 2.2259E-02 -2.0463E-02 4.1486E-02 -1.3825E-02 2.1926E-02
6.9165E-03 -2.9907E-03 3.9802E-02 1.3960E-02 -1.0814E-02 2.0529E-02
-1.4824E-02 1.9978E-03 1.9092E-02 -2.0094E-02 6.7500E-02 2.8739E-02
Non-SCF iterations; k pt # 7 k= -0.12500 0.25000 -0.12500 band
residuals:
res: 1.86E+00 2.35E+00 1.94E+00 1.85E+00 1.99E+00 1.71E+00 2.40E+00
1.88E+00
res: 2.00E+00 1.94E+00 1.80E+00 2.14E+00 2.05E+00 1.94E+00 2.15E+00
1.97E+00
res: 1.82E+00 1.97E+00 2.07E+00 1.97E+00 2.01E+00 1.86E+00 1.91E+00
2.04E+00
res: 2.01E+00 2.11E+00 2.33E+00 2.28E+00 1.65E+00 1.99E+00 2.09E+00
1.85E+00
res: 1.76E+00 1.96E+00 1.72E+00 1.66E+00 1.98E+00 1.72E+00 1.88E+00
1.90E+00
res: 2.27E+00 1.94E+00 1.75E+00 1.66E+00 1.88E+00 1.92E+00 1.82E+00
1.93E+00
res: 1.74E+00 1.95E+00 1.81E+00 1.68E+00 1.90E+00 1.67E+00 1.61E+00
1.71E+00
res: 1.97E+00 1.76E+00 2.01E+00 2.10E+00 1.62E+00 1.96E+00 1.77E+00
1.59E+00
res: 1.62E+00 1.79E+00 1.49E+00 1.86E+00 1.94E+00 1.93E+00 1.71E+00
1.61E+00
res: 1.90E+00 1.58E+00 1.78E+00 1.68E+00 1.39E+00 1.76E+00 1.92E+00
1.70E+00
res: 1.69E+00 1.78E+00 1.75E+00 1.50E+00 1.39E+00 1.86E+00 1.57E+00
1.71E+00
res: 1.84E+00 1.56E+00 1.45E+00 1.68E+00 1.69E+00 1.74E+00 1.61E+00
2.20E+00
res: 1.84E+00 1.66E+00 1.69E+00 1.44E+00 1.61E+00 1.72E+00 1.51E+00
1.67E+00
res: 1.56E+00 1.35E+00 1.52E+00 1.40E+00 1.57E+00 1.28E+00 1.61E+00
1.39E+00
res: 1.29E+00 1.66E+00 1.47E+00 1.67E+00 1.47E+00 1.47E+00 1.38E+00
1.56E+00
res: 1.25E+00 1.43E+00 1.18E+00 1.35E+00 1.40E+00 1.44E+00 1.53E+00
1.16E+00
res: 1.44E+00 1.25E+00 1.50E+00 1.59E+00 1.32E+00 1.64E+00 1.54E+00
1.36E+00
res: 1.52E+00 1.24E+00 1.32E+00 1.21E+00 1.35E+00 1.44E+00 1.23E+00
1.22E+00
res: 1.43E+00 1.02E+00 1.35E+00 1.34E+00 1.38E+00 1.23E+00
ene: -6.36E-01 -5.90E-01 -2.05E-01 -1.86E-01 -1.84E-01 -1.63E-01 -1.52E-01
-1.15E-01
ene: -9.88E-02 -8.27E-02 -6.34E-02 -3.32E-02 -1.60E-02 1.87E-02 4.58E-02
6.85E-02
ene: 8.85E-02 9.85E-02 1.58E-01 2.87E-01 3.58E-01 3.88E-01 4.65E-01
4.80E-01
ene: 5.16E-01 5.72E-01 6.10E-01 6.31E-01 7.83E-01 8.07E-01 8.37E-01
8.95E-01
ene: 9.00E-01 9.37E-01 1.01E+00 1.03E+00 1.05E+00 1.08E+00 1.10E+00
1.14E+00
ene: 1.19E+00 1.22E+00 1.24E+00 1.37E+00 1.42E+00 1.46E+00 1.51E+00
1.56E+00
ene: 1.58E+00 1.59E+00 1.62E+00 1.65E+00 1.71E+00 1.75E+00 1.78E+00
1.83E+00
ene: 1.86E+00 1.92E+00 1.94E+00 1.96E+00 1.98E+00 2.01E+00 2.03E+00
2.07E+00
ene: 2.09E+00 2.12E+00 2.14E+00 2.15E+00 2.18E+00 2.19E+00 2.23E+00
2.25E+00
ene: 2.29E+00 2.30E+00 2.32E+00 2.36E+00 2.38E+00 2.40E+00 2.42E+00
2.45E+00
ene: 2.48E+00 2.50E+00 2.52E+00 2.53E+00 2.58E+00 2.62E+00 2.63E+00
2.65E+00
ene: 2.66E+00 2.69E+00 2.73E+00 2.73E+00 2.77E+00 2.79E+00 2.82E+00
2.85E+00
ene: 2.88E+00 2.91E+00 2.95E+00 2.98E+00 3.00E+00 3.02E+00 3.04E+00
3.05E+00
ene: 3.09E+00 3.12E+00 3.15E+00 3.17E+00 3.23E+00 3.25E+00 3.30E+00
3.32E+00
ene: 3.35E+00 3.36E+00 3.39E+00 3.42E+00 3.45E+00 3.46E+00 3.50E+00
3.52E+00
ene: 3.55E+00 3.59E+00 3.63E+00 3.66E+00 3.71E+00 3.72E+00 3.76E+00
3.78E+00
ene: 3.82E+00 3.84E+00 3.86E+00 3.92E+00 3.93E+00 3.98E+00 4.00E+00
4.03E+00
ene: 4.04E+00 4.10E+00 4.13E+00 4.16E+00 4.23E+00 4.29E+00 4.33E+00
4.35E+00
ene: 4.37E+00 4.44E+00 4.49E+00 4.55E+00 4.62E+00 4.73E+00
res: 1.55E-02 2.31E-02 1.23E-02 1.62E-02 1.50E-02 2.06E-02 2.26E-02
2.42E-02
res: 2.10E-02 2.45E-02 3.47E-02 3.10E-02 3.74E-02 4.07E-02 3.96E-02
3.57E-02
res: 4.65E-02 6.21E-02 3.02E-02 2.79E-02 2.64E-02 2.13E-02 2.65E-02
1.52E-02
res: 2.41E-02 2.40E-02 1.96E-02 1.61E-02 1.71E-02 2.06E-02 1.49E-02
1.76E-02
res: 2.29E-02 1.75E-02 1.53E-02 1.38E-02 2.52E-02 1.37E-02 2.08E-02
1.76E-02
res: 2.05E-02 2.63E-02 2.20E-02 1.26E-02 1.15E-02 1.66E-02 2.00E-02
1.79E-02
res: 1.52E-02 1.60E-02 1.73E-02 1.88E-02 1.31E-02 2.44E-02 2.04E-02
1.82E-02
res: 3.07E-02 1.84E-02 2.21E-02 1.61E-02 1.37E-02 2.14E-02 1.70E-02
1.37E-02
res: 1.95E-02 2.01E-02 1.50E-02 1.56E-02 2.43E-02 1.68E-02 1.66E-02
1.32E-02
res: 2.53E-02 1.64E-02 2.26E-02 2.40E-02 1.79E-02 2.28E-02 2.24E-02
2.29E-02
res: 1.56E-02 1.54E-02 2.76E-02 2.26E-02 2.61E-02 2.06E-02 2.05E-02
2.28E-02
res: 2.15E-02 3.10E-02 2.41E-02 2.74E-02 2.29E-02 2.38E-02 2.99E-02
3.51E-02
res: 2.78E-02 2.42E-02 2.59E-02 1.83E-02 1.92E-02 2.57E-02 3.13E-02
4.06E-02
res: 3.53E-02 2.20E-02 3.64E-02 3.63E-02 2.67E-02 3.20E-02 2.73E-02
3.53E-02
res: 3.41E-02 4.30E-02 4.82E-02 4.38E-02 5.35E-02 3.91E-02 5.76E-02
3.65E-02
res: 5.31E-02 3.62E-02 6.74E-02 5.28E-02 6.78E-02 6.21E-02 8.46E-02
7.83E-02
res: 8.72E-02 6.81E-02 6.54E-02 5.72E-02 7.45E-02 6.71E-02 7.68E-02
8.44E-02
res: 7.24E-02 6.81E-02 8.14E-02 9.98E-02 8.38E-02 7.50E-02 8.33E-02
8.64E-02
res: 8.34E-02 9.96E-02 9.65E-02 8.60E-02 1.09E-01 1.23E-01
ene: -7.10E-01 -6.85E-01 -2.89E-01 -2.81E-01 -2.76E-01 -2.74E-01 -2.68E-01
-2.65E-01
ene: -2.41E-01 -2.38E-01 -2.29E-01 -2.26E-01 -2.05E-01 -1.35E-01 -1.26E-01
-1.06E-01
ene: -7.38E-02 -7.29E-02 5.46E-02 1.84E-01 2.53E-01 3.20E-01 3.81E-01
4.21E-01
ene: 4.28E-01 4.93E-01 5.41E-01 5.65E-01 7.14E-01 7.32E-01 7.84E-01
7.96E-01
ene: 8.45E-01 8.65E-01 9.32E-01 9.73E-01 9.77E-01 1.02E+00 1.04E+00
1.07E+00
ene: 1.12E+00 1.13E+00 1.16E+00 1.31E+00 1.37E+00 1.39E+00 1.44E+00
1.50E+00
ene: 1.51E+00 1.53E+00 1.56E+00 1.59E+00 1.65E+00 1.66E+00 1.71E+00
1.76E+00
ene: 1.77E+00 1.85E+00 1.86E+00 1.91E+00 1.92E+00 1.94E+00 1.97E+00
2.02E+00
ene: 2.02E+00 2.06E+00 2.09E+00 2.09E+00 2.10E+00 2.15E+00 2.18E+00
2.20E+00
ene: 2.20E+00 2.24E+00 2.27E+00 2.27E+00 2.31E+00 2.33E+00 2.37E+00
2.38E+00
ene: 2.42E+00 2.43E+00 2.46E+00 2.46E+00 2.51E+00 2.55E+00 2.56E+00
2.58E+00
ene: 2.59E+00 2.62E+00 2.66E+00 2.67E+00 2.70E+00 2.73E+00 2.75E+00
2.76E+00
ene: 2.80E+00 2.86E+00 2.88E+00 2.92E+00 2.94E+00 2.94E+00 2.96E+00
2.97E+00
ene: 3.00E+00 3.07E+00 3.07E+00 3.08E+00 3.16E+00 3.16E+00 3.21E+00
3.24E+00
ene: 3.26E+00 3.26E+00 3.29E+00 3.32E+00 3.33E+00 3.37E+00 3.38E+00
3.40E+00
ene: 3.45E+00 3.47E+00 3.51E+00 3.53E+00 3.56E+00 3.59E+00 3.60E+00
3.62E+00
ene: 3.63E+00 3.68E+00 3.71E+00 3.75E+00 3.76E+00 3.79E+00 3.80E+00
3.81E+00
ene: 3.84E+00 3.87E+00 3.89E+00 3.91E+00 3.92E+00 3.95E+00 3.99E+00
4.03E+00
ene: 4.05E+00 4.10E+00 4.12E+00 4.16E+00 4.19E+00 4.24E+00
eigenvalues (hartree) for 150 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.1002E-01 -6.8486E-01 -2.8855E-01 -2.8143E-01 -2.7638E-01 -2.7435E-01
-2.6776E-01 -2.6515E-01 -2.4053E-01 -2.3775E-01 -2.2924E-01 -2.2559E-01
-2.0550E-01 -1.3497E-01 -1.2649E-01 -1.0613E-01 -7.3820E-02 -7.2941E-02
5.4563E-02 1.8391E-01 2.5305E-01 3.1979E-01 3.8084E-01 4.2128E-01
4.2794E-01 4.9305E-01 5.4146E-01 5.6533E-01 7.1449E-01 7.3221E-01
7.8398E-01 7.9574E-01 8.4520E-01 8.6491E-01 9.3193E-01 9.7329E-01
9.7731E-01 1.0188E+00 1.0369E+00 1.0709E+00 1.1154E+00 1.1324E+00
1.1608E+00 1.3126E+00 1.3746E+00 1.3863E+00 1.4379E+00 1.4954E+00
1.5119E+00 1.5262E+00 1.5569E+00 1.5875E+00 1.6496E+00 1.6648E+00
1.7112E+00 1.7633E+00 1.7744E+00 1.8480E+00 1.8623E+00 1.9080E+00
1.9229E+00 1.9435E+00 1.9735E+00 2.0218E+00 2.0238E+00 2.0558E+00
2.0888E+00 2.0908E+00 2.1038E+00 2.1451E+00 2.1779E+00 2.2010E+00
2.2042E+00 2.2436E+00 2.2667E+00 2.2739E+00 2.3130E+00 2.3331E+00
2.3673E+00 2.3846E+00 2.4223E+00 2.4302E+00 2.4605E+00 2.4616E+00
2.5068E+00 2.5505E+00 2.5630E+00 2.5846E+00 2.5880E+00 2.6166E+00
2.6626E+00 2.6713E+00 2.7024E+00 2.7343E+00 2.7500E+00 2.7639E+00
2.7970E+00 2.8575E+00 2.8765E+00 2.9228E+00 2.9405E+00 2.9434E+00
2.9613E+00 2.9679E+00 2.9999E+00 3.0653E+00 3.0725E+00 3.0836E+00
3.1565E+00 3.1612E+00 3.2104E+00 3.2401E+00 3.2612E+00 3.2648E+00
3.2910E+00 3.3245E+00 3.3314E+00 3.3680E+00 3.3849E+00 3.3978E+00
3.4535E+00 3.4697E+00 3.5140E+00 3.5273E+00 3.5629E+00 3.5886E+00
3.5998E+00 3.6233E+00 3.6326E+00 3.6760E+00 3.7076E+00 3.7518E+00
3.7648E+00 3.7938E+00 3.8032E+00 3.8073E+00 3.8431E+00 3.8746E+00
3.8879E+00 3.9130E+00 3.9240E+00 3.9544E+00 3.9894E+00 4.0346E+00
4.0532E+00 4.0968E+00 4.1155E+00 4.1576E+00 4.1900E+00 4.2443E+00
mean kinetic energy (hartree) for 150 bands
after 2 non-SCF iterations with 4 CG line minimizations
5.4955E-01 6.9109E-01 3.3385E+00 3.4214E+00 3.7041E+00 3.9221E+00
3.9628E+00 2.7908E+00 4.7567E+00 4.8070E+00 4.9505E+00 4.7694E+00
3.9787E+00 2.9753E+00 3.1232E+00 3.0397E+00 3.3428E+00 3.2676E+00
1.3362E+00 1.2755E+00 1.6982E+00 1.0971E+00 1.2027E+00 1.1048E+00
1.1177E+00 1.2266E+00 1.3118E+00 1.3339E+00 1.3629E+00 1.2688E+00
1.2411E+00 1.5279E+00 1.5105E+00 1.5993E+00 1.8805E+00 1.7289E+00
1.5109E+00 1.9732E+00 1.9284E+00 1.9637E+00 1.8111E+00 1.9621E+00
1.8783E+00 1.9551E+00 2.1661E+00 2.0504E+00 2.1373E+00 1.9687E+00
2.4389E+00 2.2720E+00 2.3658E+00 2.0692E+00 2.3338E+00 2.1312E+00
2.5523E+00 2.4514E+00 2.3951E+00 2.4195E+00 2.3474E+00 2.5355E+00
2.5203E+00 2.6893E+00 2.7349E+00 2.5438E+00 2.6490E+00 2.7005E+00
2.6832E+00 2.7014E+00 2.6752E+00 2.7007E+00 2.8221E+00 2.7515E+00
2.7197E+00 2.7975E+00 2.8755E+00 2.7301E+00 2.8264E+00 2.8178E+00
2.8253E+00 2.8351E+00 2.8697E+00 2.9130E+00 3.0485E+00 2.9933E+00
3.1042E+00 3.0077E+00 3.0935E+00 3.1107E+00 3.1109E+00 3.1572E+00
3.1534E+00 3.1314E+00 3.2103E+00 3.2004E+00 3.3340E+00 3.2204E+00
3.3196E+00 3.4065E+00 3.3330E+00 3.4467E+00 3.4485E+00 3.4051E+00
3.4576E+00 3.4854E+00 3.5178E+00 3.6335E+00 3.5872E+00 3.6462E+00
3.7232E+00 3.7187E+00 3.6782E+00 3.7438E+00 3.7728E+00 3.8574E+00
3.7495E+00 3.8885E+00 3.9141E+00 3.9937E+00 3.9611E+00 4.0501E+00
4.0157E+00 4.1160E+00 3.9713E+00 4.0300E+00 4.2343E+00 4.1413E+00
4.1633E+00 4.2076E+00 4.1369E+00 4.2551E+00 4.2612E+00 4.3675E+00
4.2754E+00 4.4198E+00 4.2903E+00 4.3472E+00 4.3542E+00 4.5309E+00
4.5115E+00 4.4512E+00 4.4216E+00 4.4940E+00 4.5335E+00 4.5684E+00
4.5209E+00 4.5744E+00 4.6839E+00 4.6957E+00 4.7002E+00 4.7401E+00
mean non-local energy (hartree) for 150 bands
after 2 non-SCF iterations with 4 CG line minimizations
8.7935E-01 9.1566E-01 -3.0435E+00 -3.1233E+00 -3.4748E+00 -3.7518E+00
-3.7902E+00 -2.3027E+00 -5.0656E+00 -5.1172E+00 -5.2681E+00 -4.9675E+00
-3.7241E+00 -1.8228E+00 -2.0822E+00 -1.5892E+00 -1.6629E+00 -1.5222E+00
2.3213E-01 1.1671E-01 -2.2587E-01 -1.9479E-01 -2.7396E-02 -1.5845E-01
-9.2362E-02 -5.7172E-02 -3.5243E-01 -3.0102E-01 -2.4681E-01 -2.0958E-01
-1.1973E-01 -1.8060E-01 -1.8756E-01 -1.5349E-01 -2.4897E-01 -1.8487E-01
-8.4507E-02 -1.4514E-01 -1.8450E-01 -9.6635E-02 -6.7188E-02 -1.3105E-01
-6.6023E-02 -1.0901E-01 -1.5077E-01 -1.1380E-01 -1.6822E-01 -6.2772E-02
-2.5529E-01 -2.2354E-01 -2.2927E-01 -6.9349E-02 -7.5065E-02 4.2956E-02
-1.4613E-01 -1.1059E-01 -1.4398E-01 -8.5627E-02 -7.6603E-02 -7.6472E-02
1.8002E-02 2.1529E-02 -8.0237E-02 1.7286E-01 5.6553E-03 -2.0915E-02
-2.0817E-02 -9.8136E-02 -7.4757E-02 -2.5716E-02 1.8642E-02 2.7736E-02
-1.8090E-02 -3.5394E-02 -1.4023E-02 5.0247E-02 2.1576E-03 9.6889E-03
-5.2846E-02 -7.1196E-02 -6.2349E-03 -7.5607E-02 -1.1372E-01 -1.3428E-01
-5.9379E-02 -2.0198E-02 -1.1840E-02 -5.3133E-02 -4.9791E-02 -5.3460E-03
-1.9407E-02 -7.7786E-02 -4.8031E-02 1.1117E-03 -9.2708E-02 -1.8590E-02
-5.1154E-02 -3.2380E-02 -4.7335E-02 -8.8062E-03 -7.4510E-02 -5.2461E-02
1.5254E-02 3.3464E-03 -2.8692E-02 -5.1316E-02 -5.2173E-02 -4.4661E-02
3.8550E-02 -3.6977E-02 -1.7274E-02 -7.8531E-02 -3.0653E-03 1.7650E-02
7.8270E-03 -1.0442E-01 -6.6538E-02 -3.1916E-02 -4.3131E-02 -1.6572E-02
-1.0107E-02 -5.0728E-03 -4.1877E-02 -3.6331E-02 -3.7588E-02 -1.0832E-02
-4.3134E-02 -1.5298E-02 -2.3000E-02 -5.1744E-02 -3.6982E-02 -8.7926E-02
-7.1215E-03 1.1103E-02 -1.2230E-03 9.4492E-02 -1.6780E-02 5.5787E-03
-1.6581E-02 1.3011E-02 9.9793E-04 3.9571E-03 2.9738E-02 1.3763E-02
-8.6278E-03 -1.3085E-02 3.9271E-02 3.4250E-03 -1.4138E-02 5.5156E-03
Non-SCF iterations; k pt # 8 k= -0.37500 0.25000 -0.12500 band
residuals:
res: 1.68E+00 1.82E+00 2.06E+00 2.02E+00 1.88E+00 2.02E+00 2.17E+00
1.98E+00
res: 2.14E+00 1.89E+00 2.27E+00 2.00E+00 2.11E+00 1.87E+00 2.22E+00
2.00E+00
res: 2.03E+00 1.99E+00 1.99E+00 1.99E+00 2.09E+00 1.85E+00 2.12E+00
2.12E+00
res: 2.01E+00 2.24E+00 2.13E+00 2.12E+00 2.33E+00 1.70E+00 2.14E+00
1.91E+00
res: 1.85E+00 2.00E+00 1.99E+00 1.78E+00 1.85E+00 1.95E+00 2.04E+00
1.93E+00
res: 1.90E+00 1.70E+00 2.01E+00 1.98E+00 2.09E+00 1.77E+00 1.84E+00
1.83E+00
res: 1.68E+00 2.11E+00 1.62E+00 1.60E+00 1.81E+00 1.64E+00 1.83E+00
1.83E+00
res: 1.80E+00 1.95E+00 1.72E+00 1.96E+00 1.81E+00 1.74E+00 1.71E+00
1.72E+00
res: 2.03E+00 1.91E+00 1.67E+00 1.86E+00 1.71E+00 2.02E+00 1.64E+00
1.83E+00
res: 1.95E+00 1.69E+00 1.81E+00 1.41E+00 1.67E+00 1.84E+00 2.05E+00
1.85E+00
res: 1.62E+00 1.89E+00 1.62E+00 2.04E+00 1.58E+00 1.71E+00 1.73E+00
1.58E+00
res: 1.65E+00 1.60E+00 1.61E+00 1.70E+00 1.59E+00 1.36E+00 1.52E+00
1.51E+00
res: 1.46E+00 1.67E+00 1.65E+00 1.58E+00 1.56E+00 1.56E+00 1.74E+00
1.53E+00
res: 1.66E+00 1.49E+00 1.64E+00 1.85E+00 1.40E+00 1.68E+00 1.66E+00
1.41E+00
res: 1.81E+00 1.48E+00 1.71E+00 1.53E+00 1.33E+00 1.56E+00 1.59E+00
1.36E+00
res: 1.22E+00 1.07E+00 1.22E+00 1.33E+00 1.51E+00 1.45E+00 1.29E+00
1.41E+00
res: 1.48E+00 1.25E+00 1.62E+00 1.52E+00 1.03E+00 1.43E+00 1.57E+00
1.30E+00
res: 1.27E+00 1.30E+00 1.23E+00 1.62E+00 1.22E+00 1.38E+00 1.45E+00
1.30E+00
res: 1.34E+00 1.49E+00 1.25E+00 1.45E+00 1.64E+00 1.55E+00
ene: -6.18E-01 -5.98E-01 -1.99E-01 -1.93E-01 -1.73E-01 -1.59E-01 -1.49E-01
-1.22E-01
ene: -9.20E-02 -8.41E-02 -7.55E-02 -4.97E-02 -3.62E-02 -6.25E-03 8.43E-03
3.06E-02
ene: 4.70E-02 1.00E-01 1.95E-01 3.06E-01 3.46E-01 3.71E-01 4.42E-01
4.54E-01
ene: 5.06E-01 5.57E-01 6.08E-01 6.70E-01 7.57E-01 8.27E-01 8.69E-01
9.30E-01
ene: 9.56E-01 1.01E+00 1.03E+00 1.07E+00 1.08E+00 1.11E+00 1.13E+00
1.15E+00
ene: 1.20E+00 1.25E+00 1.32E+00 1.39E+00 1.43E+00 1.46E+00 1.48E+00
1.52E+00
ene: 1.55E+00 1.58E+00 1.63E+00 1.65E+00 1.69E+00 1.72E+00 1.74E+00
1.77E+00
ene: 1.81E+00 1.84E+00 1.87E+00 1.89E+00 1.93E+00 1.95E+00 1.98E+00
2.00E+00
ene: 2.04E+00 2.08E+00 2.08E+00 2.09E+00 2.12E+00 2.16E+00 2.19E+00
2.21E+00
ene: 2.25E+00 2.27E+00 2.31E+00 2.33E+00 2.38E+00 2.42E+00 2.44E+00
2.47E+00
ene: 2.48E+00 2.53E+00 2.54E+00 2.57E+00 2.60E+00 2.62E+00 2.64E+00
2.67E+00
ene: 2.72E+00 2.75E+00 2.76E+00 2.77E+00 2.79E+00 2.84E+00 2.86E+00
2.88E+00
ene: 2.89E+00 2.92E+00 2.98E+00 3.01E+00 3.03E+00 3.07E+00 3.09E+00
3.13E+00
ene: 3.16E+00 3.18E+00 3.21E+00 3.25E+00 3.26E+00 3.28E+00 3.31E+00
3.33E+00
ene: 3.36E+00 3.42E+00 3.44E+00 3.47E+00 3.50E+00 3.51E+00 3.53E+00
3.57E+00
ene: 3.58E+00 3.63E+00 3.65E+00 3.68E+00 3.69E+00 3.70E+00 3.77E+00
3.79E+00
ene: 3.80E+00 3.83E+00 3.87E+00 3.89E+00 3.92E+00 3.94E+00 3.98E+00
4.01E+00
ene: 4.04E+00 4.07E+00 4.10E+00 4.14E+00 4.18E+00 4.20E+00 4.27E+00
4.30E+00
ene: 4.33E+00 4.36E+00 4.41E+00 4.51E+00 4.59E+00 4.64E+00
res: 1.92E-02 1.94E-02 1.55E-02 1.62E-02 1.38E-02 1.43E-02 1.95E-02
1.79E-02
res: 2.21E-02 2.88E-02 3.07E-02 2.87E-02 3.20E-02 4.30E-02 3.94E-02
3.39E-02
res: 4.85E-02 4.77E-02 2.79E-02 1.94E-02 2.03E-02 2.99E-02 1.95E-02
1.84E-02
res: 2.59E-02 1.60E-02 2.39E-02 1.66E-02 1.13E-02 1.49E-02 1.90E-02
2.24E-02
res: 1.39E-02 2.01E-02 1.05E-02 1.85E-02 1.55E-02 2.66E-02 1.87E-02
2.50E-02
res: 1.64E-02 1.90E-02 2.43E-02 1.81E-02 1.48E-02 1.69E-02 1.51E-02
2.16E-02
res: 1.66E-02 1.22E-02 1.20E-02 1.83E-02 1.52E-02 1.89E-02 1.76E-02
8.90E-03
res: 8.90E-03 2.55E-02 1.28E-02 1.48E-02 1.62E-02 1.05E-02 1.84E-02
1.73E-02
res: 1.60E-02 2.10E-02 1.42E-02 2.03E-02 2.06E-02 1.72E-02 2.47E-02
2.07E-02
res: 2.34E-02 2.39E-02 2.19E-02 1.36E-02 2.82E-02 1.50E-02 2.16E-02
1.77E-02
res: 1.29E-02 2.11E-02 2.74E-02 2.15E-02 1.93E-02 1.71E-02 1.50E-02
2.27E-02
res: 1.92E-02 2.24E-02 2.10E-02 2.53E-02 1.92E-02 1.60E-02 2.21E-02
1.38E-02
res: 2.55E-02 2.19E-02 3.78E-02 2.17E-02 2.11E-02 2.13E-02 3.82E-02
2.38E-02
res: 3.48E-02 2.94E-02 3.15E-02 3.50E-02 4.18E-02 2.99E-02 3.84E-02
3.68E-02
res: 3.52E-02 3.76E-02 3.01E-02 3.99E-02 4.13E-02 4.10E-02 5.89E-02
5.20E-02
res: 3.88E-02 7.07E-02 5.62E-02 7.20E-02 4.61E-02 4.36E-02 7.26E-02
5.91E-02
res: 6.04E-02 5.85E-02 7.16E-02 7.77E-02 9.37E-02 8.30E-02 9.57E-02
7.68E-02
res: 7.14E-02 9.83E-02 6.87E-02 8.08E-02 7.29E-02 8.26E-02 9.04E-02
9.13E-02
res: 7.82E-02 1.04E-01 8.95E-02 1.01E-01 1.10E-01 1.05E-01
ene: -6.99E-01 -6.82E-01 -2.90E-01 -2.81E-01 -2.73E-01 -2.68E-01 -2.59E-01
-2.57E-01
ene: -2.42E-01 -2.36E-01 -2.29E-01 -2.23E-01 -2.01E-01 -1.71E-01 -1.50E-01
-1.37E-01
ene: -9.12E-02 -8.72E-02 1.07E-01 2.14E-01 2.54E-01 2.76E-01 3.54E-01
3.88E-01
ene: 4.09E-01 4.93E-01 5.32E-01 6.04E-01 7.03E-01 7.61E-01 7.99E-01
8.43E-01
ene: 8.89E-01 9.28E-01 9.81E-01 9.85E-01 1.01E+00 1.03E+00 1.05E+00
1.07E+00
ene: 1.13E+00 1.18E+00 1.24E+00 1.31E+00 1.37E+00 1.38E+00 1.41E+00
1.44E+00
ene: 1.48E+00 1.54E+00 1.57E+00 1.58E+00 1.63E+00 1.65E+00 1.67E+00
1.73E+00
ene: 1.76E+00 1.77E+00 1.81E+00 1.83E+00 1.86E+00 1.90E+00 1.92E+00
1.95E+00
ene: 1.98E+00 2.00E+00 2.02E+00 2.04E+00 2.05E+00 2.09E+00 2.11E+00
2.14E+00
ene: 2.18E+00 2.21E+00 2.24E+00 2.28E+00 2.30E+00 2.36E+00 2.39E+00
2.41E+00
ene: 2.44E+00 2.45E+00 2.47E+00 2.50E+00 2.54E+00 2.58E+00 2.59E+00
2.61E+00
ene: 2.65E+00 2.69E+00 2.69E+00 2.71E+00 2.74E+00 2.79E+00 2.80E+00
2.82E+00
ene: 2.84E+00 2.87E+00 2.88E+00 2.96E+00 2.97E+00 3.00E+00 3.01E+00
3.06E+00
ene: 3.08E+00 3.11E+00 3.13E+00 3.16E+00 3.17E+00 3.20E+00 3.22E+00
3.23E+00
ene: 3.28E+00 3.34E+00 3.36E+00 3.37E+00 3.38E+00 3.40E+00 3.42E+00
3.44E+00
ene: 3.47E+00 3.51E+00 3.53E+00 3.54E+00 3.57E+00 3.60E+00 3.61E+00
3.64E+00
ene: 3.67E+00 3.68E+00 3.70E+00 3.72E+00 3.74E+00 3.77E+00 3.79E+00
3.80E+00
ene: 3.82E+00 3.84E+00 3.87E+00 3.89E+00 3.90E+00 3.93E+00 3.97E+00
3.99E+00
ene: 4.02E+00 4.05E+00 4.08E+00 4.09E+00 4.14E+00 4.16E+00
res: 1.66E-02 1.08E-02 1.43E-02 1.52E-02 1.58E-02 1.46E-02 1.91E-02
1.43E-02
res: 1.75E-02 1.68E-02 1.89E-02 1.29E-02 1.74E-02 1.25E-02 1.49E-02
1.08E-02
res: 1.01E-02 1.35E-02 1.01E-02 9.23E-03 9.23E-03 9.35E-03 7.68E-03
8.23E-03
res: 8.13E-03 6.40E-03 7.38E-03 7.76E-03 5.41E-03 7.18E-03 7.23E-03
1.11E-02
res: 5.89E-03 1.01E-02 4.73E-03 8.41E-03 7.28E-03 4.89E-03 5.78E-03
5.95E-03
res: 6.01E-03 5.46E-03 8.84E-03 8.03E-03 5.70E-03 6.33E-03 6.44E-03
8.62E-03
res: 6.46E-03 5.88E-03 8.78E-03 5.24E-03 7.67E-03 6.21E-03 6.27E-03
6.67E-03
res: 8.20E-03 4.37E-03 6.92E-03 6.52E-03 7.86E-03 6.04E-03 7.41E-03
4.45E-03
res: 8.70E-03 9.71E-03 9.79E-03 7.19E-03 7.08E-03 1.11E-02 8.02E-03
9.55E-03
res: 9.30E-03 8.10E-03 1.02E-02 9.86E-03 9.30E-03 1.21E-02 7.42E-03
8.59E-03
res: 6.35E-03 1.24E-02 9.64E-03 1.16E-02 7.67E-03 8.86E-03 9.27E-03
7.02E-03
res: 1.15E-02 9.07E-03 1.36E-02 1.38E-02 9.88E-03 9.58E-03 1.27E-02
1.14E-02
res: 9.32E-03 1.04E-02 2.03E-02 1.42E-02 1.44E-02 1.76E-02 1.42E-02
1.45E-02
res: 1.95E-02 1.80E-02 2.67E-02 2.86E-02 1.90E-02 1.97E-02 2.11E-02
2.12E-02
res: 2.09E-02 2.38E-02 2.27E-02 3.21E-02 2.74E-02 2.75E-02 2.69E-02
3.81E-02
res: 3.60E-02 2.73E-02 3.22E-02 3.09E-02 3.44E-02 2.92E-02 3.33E-02
3.35E-02
res: 4.35E-02 4.16E-02 3.88E-02 5.03E-02 3.86E-02 4.44E-02 4.36E-02
4.58E-02
res: 5.12E-02 4.42E-02 5.28E-02 4.58E-02 4.20E-02 4.42E-02 4.56E-02
4.60E-02
res: 4.09E-02 4.48E-02 5.08E-02 5.47E-02 6.57E-02 5.72E-02
ene: -6.99E-01 -6.82E-01 -2.90E-01 -2.81E-01 -2.73E-01 -2.68E-01 -2.59E-01
-2.57E-01
ene: -2.42E-01 -2.36E-01 -2.29E-01 -2.23E-01 -2.01E-01 -1.71E-01 -1.50E-01
-1.37E-01
ene: -9.12E-02 -8.72E-02 1.07E-01 2.14E-01 2.54E-01 2.76E-01 3.54E-01
3.88E-01
ene: 4.09E-01 4.93E-01 5.32E-01 6.04E-01 7.03E-01 7.61E-01 7.99E-01
8.43E-01
ene: 8.89E-01 9.28E-01 9.81E-01 9.85E-01 1.01E+00 1.03E+00 1.05E+00
1.07E+00
ene: 1.13E+00 1.18E+00 1.24E+00 1.31E+00 1.37E+00 1.38E+00 1.41E+00
1.44E+00
ene: 1.48E+00 1.54E+00 1.57E+00 1.58E+00 1.63E+00 1.65E+00 1.67E+00
1.73E+00
ene: 1.76E+00 1.77E+00 1.81E+00 1.83E+00 1.86E+00 1.90E+00 1.92E+00
1.95E+00
ene: 1.98E+00 2.00E+00 2.02E+00 2.04E+00 2.05E+00 2.09E+00 2.11E+00
2.14E+00
ene: 2.18E+00 2.21E+00 2.24E+00 2.28E+00 2.30E+00 2.36E+00 2.39E+00
2.41E+00
ene: 2.44E+00 2.45E+00 2.47E+00 2.50E+00 2.54E+00 2.58E+00 2.59E+00
2.61E+00
ene: 2.65E+00 2.69E+00 2.69E+00 2.71E+00 2.74E+00 2.79E+00 2.80E+00
2.82E+00
ene: 2.84E+00 2.87E+00 2.88E+00 2.96E+00 2.97E+00 3.00E+00 3.01E+00
3.06E+00
ene: 3.08E+00 3.11E+00 3.13E+00 3.16E+00 3.17E+00 3.20E+00 3.22E+00
3.23E+00
ene: 3.28E+00 3.34E+00 3.36E+00 3.37E+00 3.38E+00 3.40E+00 3.42E+00
3.44E+00
ene: 3.47E+00 3.51E+00 3.53E+00 3.54E+00 3.57E+00 3.60E+00 3.61E+00
3.64E+00
ene: 3.67E+00 3.68E+00 3.70E+00 3.72E+00 3.74E+00 3.77E+00 3.79E+00
3.80E+00
ene: 3.82E+00 3.84E+00 3.87E+00 3.89E+00 3.90E+00 3.93E+00 3.97E+00
3.99E+00
ene: 4.02E+00 4.05E+00 4.08E+00 4.09E+00 4.14E+00 4.16E+00
eigenvalues (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.9868E-01 -6.8215E-01 -2.9015E-01 -2.8100E-01 -2.7333E-01 -2.6813E-01
-2.5908E-01 -2.5741E-01 -2.4161E-01 -2.3587E-01 -2.2903E-01 -2.2261E-01
-2.0146E-01 -1.7072E-01 -1.5046E-01 -1.3692E-01 -9.1233E-02 -8.7204E-02
1.0693E-01 2.1404E-01 2.5394E-01 2.7584E-01 3.5384E-01 3.8826E-01
4.0926E-01 4.9292E-01 5.3186E-01 6.0440E-01 7.0300E-01 7.6121E-01
7.9948E-01 8.4251E-01 8.8932E-01 9.2818E-01 9.8090E-01 9.8481E-01
1.0079E+00 1.0321E+00 1.0540E+00 1.0675E+00 1.1283E+00 1.1785E+00
1.2386E+00 1.3143E+00 1.3702E+00 1.3786E+00 1.4146E+00 1.4396E+00
1.4834E+00 1.5358E+00 1.5684E+00 1.5810E+00 1.6277E+00 1.6504E+00
1.6746E+00 1.7292E+00 1.7617E+00 1.7731E+00 1.8091E+00 1.8289E+00
1.8643E+00 1.9045E+00 1.9172E+00 1.9522E+00 1.9809E+00 2.0022E+00
2.0183E+00 2.0414E+00 2.0534E+00 2.0941E+00 2.1084E+00 2.1402E+00
2.1762E+00 2.2065E+00 2.2375E+00 2.2798E+00 2.3046E+00 2.3588E+00
2.3874E+00 2.4098E+00 2.4423E+00 2.4537E+00 2.4724E+00 2.5005E+00
2.5398E+00 2.5758E+00 2.5888E+00 2.6142E+00 2.6516E+00 2.6899E+00
2.6918E+00 2.7055E+00 2.7363E+00 2.7890E+00 2.8049E+00 2.8208E+00
2.8397E+00 2.8676E+00 2.8848E+00 2.9564E+00 2.9739E+00 2.9958E+00
3.0133E+00 3.0631E+00 3.0816E+00 3.1070E+00 3.1329E+00 3.1627E+00
3.1714E+00 3.2019E+00 3.2159E+00 3.2315E+00 3.2832E+00 3.3439E+00
3.3609E+00 3.3654E+00 3.3843E+00 3.4043E+00 3.4227E+00 3.4413E+00
3.4739E+00 3.5069E+00 3.5278E+00 3.5415E+00 3.5695E+00 3.5956E+00
3.6116E+00 3.6438E+00 3.6668E+00 3.6779E+00 3.6958E+00 3.7227E+00
3.7417E+00 3.7720E+00 3.7904E+00 3.7975E+00 3.8231E+00 3.8355E+00
3.8721E+00 3.8941E+00 3.8968E+00 3.9261E+00 3.9741E+00 3.9857E+00
4.0198E+00 4.0476E+00 4.0796E+00 4.0934E+00 4.1389E+00 4.1609E+00
mean kinetic energy (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
6.0718E-01 7.1347E-01 2.9555E+00 3.2816E+00 3.7776E+00 3.8210E+00
4.0495E+00 3.3589E+00 4.7014E+00 4.8555E+00 4.9607E+00 4.6473E+00
3.5644E+00 3.0706E+00 3.2446E+00 2.7509E+00 3.1806E+00 3.1770E+00
1.3707E+00 1.5127E+00 1.3257E+00 1.5387E+00 1.3283E+00 1.3404E+00
1.2045E+00 1.4745E+00 1.2644E+00 1.3893E+00 1.3479E+00 1.4214E+00
1.4156E+00 1.4937E+00 1.6051E+00 1.6716E+00 1.6664E+00 1.7817E+00
1.7709E+00 1.7717E+00 1.8770E+00 1.5734E+00 1.6993E+00 1.8133E+00
1.7838E+00 2.0017E+00 1.8979E+00 2.2265E+00 2.1263E+00 2.3895E+00
2.1704E+00 2.3178E+00 2.3110E+00 2.2402E+00 2.1406E+00 2.2772E+00
2.3909E+00 2.3166E+00 2.3234E+00 2.3372E+00 2.3964E+00 2.2868E+00
2.5007E+00 2.5231E+00 2.4478E+00 2.5626E+00 2.6169E+00 2.5508E+00
2.6544E+00 2.6497E+00 2.6729E+00 2.6952E+00 2.7445E+00 2.7771E+00
2.8208E+00 2.7623E+00 2.8074E+00 2.8930E+00 2.9051E+00 2.9961E+00
2.9349E+00 2.9423E+00 3.0608E+00 3.0421E+00 2.9465E+00 3.0135E+00
3.1466E+00 3.1252E+00 3.1364E+00 3.1537E+00 3.1287E+00 3.1909E+00
3.2197E+00 3.2936E+00 3.3167E+00 3.2954E+00 3.3259E+00 3.3324E+00
3.3799E+00 3.4083E+00 3.3757E+00 3.4544E+00 3.4949E+00 3.5003E+00
3.4738E+00 3.6496E+00 3.6545E+00 3.7464E+00 3.6419E+00 3.7454E+00
3.7214E+00 3.8011E+00 3.7760E+00 3.8009E+00 3.8639E+00 3.8854E+00
3.9288E+00 3.9684E+00 3.8873E+00 3.8912E+00 3.9781E+00 3.9652E+00
4.0155E+00 4.1167E+00 4.0773E+00 4.0988E+00 4.0840E+00 4.1243E+00
4.2054E+00 4.1211E+00 4.1733E+00 4.2242E+00 4.1435E+00 4.1542E+00
4.2013E+00 4.2109E+00 4.2368E+00 4.3099E+00 4.3276E+00 4.3173E+00
4.3744E+00 4.3797E+00 4.4446E+00 4.4441E+00 4.5165E+00 4.4556E+00
4.6112E+00 4.6048E+00 4.6046E+00 4.6729E+00 4.6847E+00 4.6727E+00
mean non-local energy (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
8.9547E-01 9.1601E-01 -2.5686E+00 -2.9550E+00 -3.5690E+00 -3.6072E+00
-3.8886E+00 -3.0500E+00 -4.9985E+00 -5.1633E+00 -5.2811E+00 -4.7644E+00
-3.0748E+00 -2.2836E+00 -2.3771E+00 -1.4227E+00 -1.6069E+00 -1.5384E+00
1.9486E-01 -1.0056E-01 -2.0645E-01 -2.5602E-01 -4.3772E-02 -1.9744E-01
-1.7475E-01 -1.4398E-01 -7.3087E-02 -2.7227E-01 -2.2328E-01 -1.7307E-01
-6.8520E-02 -1.8297E-01 -1.3170E-01 -1.3092E-01 -1.2160E-01 -1.4542E-01
-1.9042E-01 -1.2381E-01 -1.4780E-01 -7.1114E-02 -9.8656E-02 -1.1321E-01
-6.5622E-02 -2.2194E-01 -1.6642E-01 -1.5247E-01 -1.7159E-01 -2.6557E-01
-1.2934E-01 -1.4296E-01 -1.7363E-01 -1.4509E-01 -4.2695E-02 -1.0662E-02
-2.0174E-01 -6.0312E-02 -3.9947E-02 -7.0685E-02 -9.9304E-02 -3.1782E-02
-6.3620E-02 -5.7128E-02 -8.7152E-02 -6.3907E-02 -4.7162E-02 -5.6473E-02
-1.0317E-01 -5.9112E-02 -6.9329E-02 1.9568E-02 -3.8713E-04 -1.7607E-02
2.6837E-02 -3.5423E-02 -4.8467E-02 -4.5099E-02 -6.1913E-02 -3.6389E-03
-3.6483E-02 -1.4898E-02 -9.0914E-02 4.6782E-03 -2.6607E-02 -5.2666E-02
-4.0084E-02 -6.1780E-02 -9.7896E-02 -2.8245E-02 -5.1298E-02 -2.1622E-02
-3.1740E-02 -4.7571E-02 -5.3720E-02 -5.9626E-02 -2.4586E-02 -3.4051E-02
-1.5415E-02 5.9209E-02 -2.1910E-02 -4.8631E-02 -4.1597E-02 -3.8304E-02
-1.3425E-02 3.7708E-02 -2.1817E-02 -3.5348E-02 -6.8816E-03 -1.8048E-02
-1.4634E-02 -2.6570E-03 -2.2100E-02 -2.4292E-02 -9.0596E-03 -2.3725E-02
-2.1532E-02 -2.7986E-03 -1.4283E-02 2.0138E-03 -1.3922E-02 8.7445E-03
-2.6430E-02 -4.2250E-02 -3.4250E-02 -3.3579E-02 -1.6304E-03 -1.0114E-02
-4.2063E-02 1.0513E-03 3.1951E-02 1.9292E-02 -2.5444E-02 1.7799E-02
2.4591E-02 1.9562E-02 -1.1603E-02 7.6093E-03 -5.3663E-02 -6.7562E-03
1.9471E-03 -2.4245E-02 -3.2980E-02 -1.4502E-02 -5.4069E-05 7.8694E-03
1.3919E-02 -1.1277E-02 -1.9853E-02 -9.9213E-03 -2.7480E-02 6.2626E-02
Non-SCF iterations; k pt # 9 k= -0.37500 0.25000 -0.37500 band
residuals:
res: 2.06E+00 1.92E+00 2.05E+00 2.27E+00 1.97E+00 1.61E+00 2.17E+00
1.86E+00
res: 1.68E+00 1.68E+00 1.92E+00 2.07E+00 1.97E+00 1.82E+00 1.77E+00
1.96E+00
res: 2.21E+00 1.96E+00 1.89E+00 1.90E+00 2.21E+00 1.62E+00 1.94E+00
2.00E+00
res: 1.81E+00 2.05E+00 2.10E+00 1.80E+00 2.07E+00 2.09E+00 2.05E+00
1.97E+00
res: 2.12E+00 1.84E+00 2.07E+00 2.06E+00 2.17E+00 2.22E+00 1.98E+00
1.95E+00
res: 1.76E+00 1.75E+00 2.00E+00 2.03E+00 2.03E+00 1.79E+00 1.70E+00
2.18E+00
res: 1.91E+00 1.66E+00 1.98E+00 1.73E+00 1.87E+00 2.09E+00 1.68E+00
2.05E+00
res: 1.98E+00 1.81E+00 1.78E+00 1.63E+00 1.73E+00 1.80E+00 1.58E+00
1.85E+00
res: 1.94E+00 1.84E+00 1.72E+00 1.86E+00 1.65E+00 1.92E+00 1.69E+00
1.83E+00
res: 1.75E+00 2.05E+00 1.63E+00 1.50E+00 1.67E+00 1.73E+00 1.82E+00
1.73E+00
res: 1.67E+00 1.70E+00 1.82E+00 1.71E+00 1.69E+00 1.59E+00 1.93E+00
1.90E+00
res: 1.49E+00 1.85E+00 1.56E+00 1.75E+00 1.58E+00 1.67E+00 1.85E+00
1.55E+00
res: 1.83E+00 1.41E+00 1.80E+00 1.55E+00 1.52E+00 1.74E+00 1.58E+00
1.64E+00
res: 1.45E+00 1.61E+00 1.58E+00 1.47E+00 1.88E+00 1.43E+00 1.43E+00
1.49E+00
res: 1.47E+00 1.84E+00 1.47E+00 1.25E+00 1.37E+00 1.64E+00 1.36E+00
1.32E+00
res: 1.31E+00 1.53E+00 1.50E+00 1.30E+00 1.53E+00 1.23E+00 1.41E+00
1.65E+00
res: 1.69E+00 1.53E+00 1.22E+00 1.43E+00 1.12E+00 1.43E+00 1.33E+00
1.31E+00
res: 1.27E+00 1.30E+00 1.13E+00 1.56E+00 1.31E+00 1.55E+00 1.50E+00
1.31E+00
res: 1.36E+00 1.06E+00 1.31E+00 1.19E+00 1.28E+00 1.32E+00
ene: -6.10E-01 -5.93E-01 -2.14E-01 -1.90E-01 -1.75E-01 -1.49E-01 -1.43E-01
-1.37E-01
ene: -9.76E-02 -8.19E-02 -5.55E-02 -3.12E-02 -2.65E-02 2.11E-04 3.06E-02
5.17E-02
ene: 9.39E-02 1.10E-01 2.00E-01 2.90E-01 3.58E-01 3.90E-01 4.22E-01
4.58E-01
ene: 5.22E-01 5.63E-01 6.33E-01 6.91E-01 7.70E-01 8.15E-01 8.70E-01
8.93E-01
ene: 9.88E-01 1.00E+00 1.02E+00 1.05E+00 1.10E+00 1.14E+00 1.16E+00
1.18E+00
ene: 1.23E+00 1.29E+00 1.30E+00 1.36E+00 1.41E+00 1.43E+00 1.48E+00
1.51E+00
ene: 1.53E+00 1.57E+00 1.62E+00 1.64E+00 1.67E+00 1.70E+00 1.73E+00
1.78E+00
ene: 1.81E+00 1.85E+00 1.88E+00 1.90E+00 1.93E+00 1.96E+00 1.98E+00
2.03E+00
ene: 2.05E+00 2.07E+00 2.07E+00 2.12E+00 2.18E+00 2.19E+00 2.22E+00
2.24E+00
ene: 2.27E+00 2.29E+00 2.34E+00 2.35E+00 2.38E+00 2.43E+00 2.46E+00
2.49E+00
ene: 2.50E+00 2.53E+00 2.56E+00 2.59E+00 2.61E+00 2.64E+00 2.65E+00
2.68E+00
ene: 2.70E+00 2.73E+00 2.79E+00 2.80E+00 2.82E+00 2.86E+00 2.89E+00
2.90E+00
ene: 2.92E+00 2.94E+00 2.95E+00 3.00E+00 3.02E+00 3.06E+00 3.09E+00
3.12E+00
ene: 3.12E+00 3.15E+00 3.17E+00 3.21E+00 3.24E+00 3.28E+00 3.30E+00
3.32E+00
ene: 3.35E+00 3.39E+00 3.41E+00 3.43E+00 3.46E+00 3.50E+00 3.54E+00
3.55E+00
ene: 3.58E+00 3.61E+00 3.64E+00 3.67E+00 3.72E+00 3.75E+00 3.78E+00
3.81E+00
ene: 3.83E+00 3.84E+00 3.88E+00 3.90E+00 3.94E+00 3.99E+00 4.03E+00
4.08E+00
ene: 4.09E+00 4.10E+00 4.15E+00 4.17E+00 4.22E+00 4.26E+00 4.28E+00
4.31E+00
ene: 4.35E+00 4.38E+00 4.46E+00 4.50E+00 4.55E+00 4.68E+00
res: 2.11E-02 1.96E-02 1.26E-02 1.67E-02 1.39E-02 2.04E-02 1.81E-02
2.49E-02
res: 2.23E-02 2.42E-02 3.30E-02 2.61E-02 3.63E-02 3.67E-02 4.17E-02
4.48E-02
res: 5.67E-02 6.55E-02 2.23E-02 3.95E-02 2.47E-02 2.26E-02 2.72E-02
3.59E-02
res: 2.96E-02 2.64E-02 2.18E-02 1.99E-02 2.02E-02 2.20E-02 1.35E-02
1.60E-02
res: 1.59E-02 1.30E-02 1.86E-02 2.49E-02 1.50E-02 1.73E-02 1.72E-02
2.27E-02
res: 1.98E-02 1.60E-02 2.28E-02 1.31E-02 2.35E-02 2.49E-02 1.55E-02
2.24E-02
res: 1.97E-02 2.00E-02 2.09E-02 1.83E-02 1.90E-02 1.43E-02 1.78E-02
1.89E-02
res: 2.12E-02 1.89E-02 1.40E-02 1.69E-02 2.20E-02 2.01E-02 2.35E-02
1.98E-02
res: 2.23E-02 1.94E-02 2.02E-02 1.83E-02 1.66E-02 2.33E-02 2.99E-02
1.99E-02
res: 2.17E-02 1.75E-02 2.46E-02 2.56E-02 2.09E-02 2.44E-02 2.66E-02
2.65E-02
res: 2.01E-02 2.58E-02 1.57E-02 1.99E-02 2.54E-02 2.12E-02 2.53E-02
2.97E-02
res: 2.64E-02 2.30E-02 3.26E-02 2.77E-02 2.48E-02 2.80E-02 2.12E-02
2.31E-02
res: 4.13E-02 2.22E-02 4.02E-02 3.32E-02 3.24E-02 2.81E-02 3.69E-02
2.53E-02
res: 3.98E-02 5.72E-02 3.94E-02 4.25E-02 3.30E-02 4.32E-02 3.95E-02
4.91E-02
res: 4.10E-02 3.73E-02 4.25E-02 3.58E-02 4.47E-02 5.52E-02 4.64E-02
6.56E-02
res: 4.39E-02 4.70E-02 5.19E-02 5.24E-02 7.71E-02 7.78E-02 6.75E-02
8.45E-02
res: 7.79E-02 7.07E-02 7.49E-02 9.47E-02 9.32E-02 9.65E-02 7.74E-02
6.98E-02
res: 6.37E-02 7.97E-02 8.36E-02 6.67E-02 9.96E-02 7.80E-02 9.53E-02
8.53E-02
res: 9.63E-02 7.67E-02 9.36E-02 1.08E-01 1.13E-01 1.55E-01
ene: -6.94E-01 -6.87E-01 -2.93E-01 -2.90E-01 -2.72E-01 -2.70E-01 -2.65E-01
-2.64E-01
ene: -2.36E-01 -2.34E-01 -2.31E-01 -2.26E-01 -1.81E-01 -1.68E-01 -1.31E-01
-1.24E-01
ene: -1.04E-01 -9.42E-02 1.25E-01 1.69E-01 2.70E-01 2.83E-01 3.47E-01
3.65E-01
ene: 4.27E-01 4.73E-01 5.52E-01 6.10E-01 6.90E-01 7.39E-01 8.17E-01
8.30E-01
ene: 9.18E-01 9.34E-01 9.46E-01 9.74E-01 1.03E+00 1.07E+00 1.10E+00
1.10E+00
ene: 1.15E+00 1.22E+00 1.23E+00 1.30E+00 1.32E+00 1.35E+00 1.42E+00
1.43E+00
ene: 1.46E+00 1.50E+00 1.54E+00 1.57E+00 1.61E+00 1.64E+00 1.67E+00
1.71E+00
ene: 1.73E+00 1.78E+00 1.82E+00 1.85E+00 1.85E+00 1.89E+00 1.90E+00
1.95E+00
ene: 1.98E+00 2.00E+00 2.02E+00 2.05E+00 2.11E+00 2.12E+00 2.14E+00
2.17E+00
ene: 2.19E+00 2.24E+00 2.26E+00 2.28E+00 2.33E+00 2.36E+00 2.38E+00
2.42E+00
ene: 2.45E+00 2.46E+00 2.51E+00 2.52E+00 2.54E+00 2.57E+00 2.60E+00
2.62E+00
ene: 2.63E+00 2.67E+00 2.71E+00 2.72E+00 2.76E+00 2.79E+00 2.81E+00
2.83E+00
ene: 2.85E+00 2.87E+00 2.90E+00 2.92E+00 2.95E+00 2.98E+00 3.01E+00
3.02E+00
ene: 3.06E+00 3.07E+00 3.09E+00 3.11E+00 3.16E+00 3.18E+00 3.21E+00
3.23E+00
ene: 3.26E+00 3.30E+00 3.31E+00 3.36E+00 3.37E+00 3.38E+00 3.41E+00
3.44E+00
ene: 3.49E+00 3.50E+00 3.53E+00 3.56E+00 3.59E+00 3.60E+00 3.63E+00
3.66E+00
ene: 3.67E+00 3.70E+00 3.71E+00 3.74E+00 3.75E+00 3.78E+00 3.80E+00
3.83E+00
ene: 3.86E+00 3.88E+00 3.91E+00 3.95E+00 3.96E+00 3.97E+00 3.99E+00
4.02E+00
ene: 4.03E+00 4.04E+00 4.07E+00 4.12E+00 4.15E+00 4.19E+00
res: 1.56E-02 1.35E-02 1.78E-02 1.67E-02 1.60E-02 1.82E-02 1.99E-02
1.33E-02
res: 1.23E-02 1.82E-02 1.88E-02 2.74E-02 1.59E-02 1.46E-02 1.18E-02
1.23E-02
res: 2.02E-02 1.38E-02 8.75E-03 1.46E-02 8.92E-03 1.64E-02 7.71E-03
7.61E-03
res: 7.78E-03 9.35E-03 8.02E-03 7.81E-03 7.60E-03 6.33E-03 7.80E-03
6.09E-03
res: 7.45E-03 7.25E-03 6.75E-03 7.42E-03 9.23E-03 7.72E-03 7.11E-03
7.44E-03
res: 1.25E-02 7.06E-03 5.71E-03 6.79E-03 8.14E-03 9.25E-03 8.13E-03
9.19E-03
res: 7.21E-03 7.09E-03 8.94E-03 7.32E-03 5.17E-03 6.86E-03 9.21E-03
6.23E-03
res: 7.79E-03 8.52E-03 9.01E-03 8.82E-03 5.88E-03 8.59E-03 1.09E-02
1.09E-02
res: 8.06E-03 8.34E-03 7.60E-03 9.41E-03 1.03E-02 1.04E-02 1.00E-02
8.60E-03
res: 1.23E-02 7.21E-03 1.05E-02 1.10E-02 8.93E-03 1.46E-02 1.82E-02
1.17E-02
res: 8.32E-03 1.26E-02 1.32E-02 1.20E-02 1.17E-02 1.46E-02 8.57E-03
1.33E-02
res: 1.03E-02 1.16E-02 1.54E-02 1.77E-02 1.26E-02 1.50E-02 1.59E-02
1.36E-02
res: 1.19E-02 1.89E-02 1.28E-02 1.92E-02 1.94E-02 2.02E-02 1.71E-02
2.40E-02
res: 1.63E-02 1.46E-02 1.86E-02 2.33E-02 2.29E-02 1.91E-02 2.14E-02
2.10E-02
res: 3.12E-02 2.62E-02 2.33E-02 2.65E-02 2.46E-02 2.49E-02 3.35E-02
2.97E-02
res: 2.70E-02 3.66E-02 3.87E-02 3.92E-02 3.54E-02 3.96E-02 4.12E-02
5.23E-02
res: 4.45E-02 4.67E-02 4.59E-02 5.36E-02 4.97E-02 4.65E-02 5.46E-02
5.80E-02
res: 5.31E-02 4.80E-02 4.41E-02 5.01E-02 4.61E-02 4.29E-02 4.64E-02
4.96E-02
res: 5.15E-02 4.84E-02 4.49E-02 5.00E-02 6.21E-02 6.88E-02
ene: -6.94E-01 -6.87E-01 -2.93E-01 -2.90E-01 -2.72E-01 -2.70E-01 -2.65E-01
-2.64E-01
ene: -2.36E-01 -2.34E-01 -2.31E-01 -2.26E-01 -1.81E-01 -1.68E-01 -1.31E-01
-1.24E-01
ene: -1.04E-01 -9.42E-02 1.25E-01 1.69E-01 2.70E-01 2.83E-01 3.47E-01
3.65E-01
ene: 4.27E-01 4.73E-01 5.52E-01 6.10E-01 6.90E-01 7.39E-01 8.17E-01
8.30E-01
ene: 9.18E-01 9.34E-01 9.46E-01 9.74E-01 1.03E+00 1.07E+00 1.10E+00
1.10E+00
ene: 1.15E+00 1.22E+00 1.23E+00 1.30E+00 1.32E+00 1.35E+00 1.42E+00
1.43E+00
ene: 1.46E+00 1.50E+00 1.54E+00 1.57E+00 1.61E+00 1.64E+00 1.67E+00
1.71E+00
ene: 1.73E+00 1.78E+00 1.82E+00 1.85E+00 1.85E+00 1.89E+00 1.90E+00
1.95E+00
ene: 1.98E+00 2.00E+00 2.02E+00 2.05E+00 2.11E+00 2.12E+00 2.14E+00
2.17E+00
ene: 2.19E+00 2.24E+00 2.26E+00 2.28E+00 2.33E+00 2.36E+00 2.38E+00
2.42E+00
ene: 2.45E+00 2.46E+00 2.51E+00 2.52E+00 2.54E+00 2.57E+00 2.60E+00
2.62E+00
ene: 2.63E+00 2.67E+00 2.71E+00 2.72E+00 2.76E+00 2.79E+00 2.81E+00
2.83E+00
ene: 2.85E+00 2.87E+00 2.90E+00 2.92E+00 2.95E+00 2.98E+00 3.01E+00
3.02E+00
ene: 3.06E+00 3.07E+00 3.09E+00 3.11E+00 3.16E+00 3.18E+00 3.21E+00
3.23E+00
ene: 3.26E+00 3.30E+00 3.31E+00 3.36E+00 3.37E+00 3.38E+00 3.41E+00
3.44E+00
ene: 3.49E+00 3.50E+00 3.53E+00 3.56E+00 3.59E+00 3.60E+00 3.63E+00
3.66E+00
ene: 3.67E+00 3.70E+00 3.71E+00 3.74E+00 3.75E+00 3.78E+00 3.80E+00
3.83E+00
ene: 3.86E+00 3.88E+00 3.91E+00 3.95E+00 3.96E+00 3.97E+00 3.99E+00
4.02E+00
ene: 4.03E+00 4.04E+00 4.07E+00 4.12E+00 4.15E+00 4.19E+00
eigenvalues (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.9366E-01 -6.8676E-01 -2.9309E-01 -2.9026E-01 -2.7183E-01 -2.6960E-01
-2.6540E-01 -2.6408E-01 -2.3600E-01 -2.3360E-01 -2.3067E-01 -2.2644E-01
-1.8132E-01 -1.6776E-01 -1.3132E-01 -1.2410E-01 -1.0364E-01 -9.4237E-02
1.2513E-01 1.6910E-01 2.6988E-01 2.8276E-01 3.4660E-01 3.6546E-01
4.2740E-01 4.7259E-01 5.5187E-01 6.0983E-01 6.8997E-01 7.3854E-01
8.1734E-01 8.3013E-01 9.1762E-01 9.3426E-01 9.4604E-01 9.7371E-01
1.0307E+00 1.0669E+00 1.0955E+00 1.0999E+00 1.1463E+00 1.2195E+00
1.2333E+00 1.3042E+00 1.3226E+00 1.3484E+00 1.4201E+00 1.4318E+00
1.4598E+00 1.4962E+00 1.5361E+00 1.5673E+00 1.6064E+00 1.6364E+00
1.6682E+00 1.7143E+00 1.7330E+00 1.7792E+00 1.8166E+00 1.8454E+00
1.8535E+00 1.8868E+00 1.9042E+00 1.9533E+00 1.9805E+00 2.0006E+00
2.0163E+00 2.0513E+00 2.1136E+00 2.1244E+00 2.1416E+00 2.1741E+00
2.1946E+00 2.2433E+00 2.2642E+00 2.2784E+00 2.3265E+00 2.3610E+00
2.3772E+00 2.4192E+00 2.4465E+00 2.4637E+00 2.5121E+00 2.5212E+00
2.5390E+00 2.5662E+00 2.5955E+00 2.6189E+00 2.6283E+00 2.6725E+00
2.7077E+00 2.7224E+00 2.7605E+00 2.7861E+00 2.8119E+00 2.8299E+00
2.8523E+00 2.8655E+00 2.8968E+00 2.9166E+00 2.9483E+00 2.9753E+00
3.0091E+00 3.0247E+00 3.0561E+00 3.0693E+00 3.0935E+00 3.1070E+00
3.1594E+00 3.1805E+00 3.2149E+00 3.2266E+00 3.2586E+00 3.2953E+00
3.3122E+00 3.3607E+00 3.3670E+00 3.3815E+00 3.4093E+00 3.4351E+00
3.4900E+00 3.5020E+00 3.5293E+00 3.5612E+00 3.5921E+00 3.6015E+00
3.6268E+00 3.6574E+00 3.6659E+00 3.6997E+00 3.7112E+00 3.7439E+00
3.7491E+00 3.7779E+00 3.8045E+00 3.8257E+00 3.8587E+00 3.8835E+00
3.9118E+00 3.9460E+00 3.9608E+00 3.9693E+00 3.9946E+00 4.0237E+00
4.0318E+00 4.0398E+00 4.0692E+00 4.1197E+00 4.1503E+00 4.1931E+00
mean kinetic energy (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
6.3784E-01 6.7871E-01 2.7406E+00 2.6410E+00 3.8056E+00 3.7420E+00
3.9698E+00 4.0274E+00 4.8278E+00 4.8775E+00 4.9242E+00 4.8523E+00
3.6645E+00 3.5157E+00 2.8606E+00 2.8730E+00 3.1068E+00 3.0929E+00
1.3010E+00 1.4346E+00 1.3869E+00 1.4076E+00 1.3500E+00 1.2665E+00
1.2419E+00 1.2697E+00 1.3212E+00 1.3575E+00 1.4655E+00 1.3791E+00
1.6759E+00 1.6932E+00 1.6635E+00 1.6096E+00 1.7505E+00 1.5931E+00
1.5736E+00 1.7729E+00 1.8898E+00 1.8061E+00 1.8340E+00 1.7820E+00
1.8345E+00 1.9437E+00 1.8984E+00 2.0250E+00 2.1448E+00 2.1416E+00
2.0819E+00 2.1106E+00 2.1609E+00 2.2662E+00 2.1726E+00 2.3322E+00
2.3198E+00 2.3835E+00 2.3953E+00 2.4123E+00 2.5426E+00 2.4355E+00
2.5133E+00 2.5746E+00 2.5313E+00 2.5298E+00 2.5580E+00 2.5240E+00
2.6551E+00 2.7349E+00 2.7773E+00 2.8634E+00 2.6391E+00 2.6811E+00
2.8396E+00 2.7664E+00 2.8602E+00 2.8254E+00 2.8435E+00 2.8896E+00
2.8709E+00 2.9564E+00 3.0187E+00 3.0197E+00 3.0852E+00 3.0861E+00
3.0707E+00 3.1498E+00 3.1055E+00 3.1537E+00 3.2278E+00 3.2704E+00
3.2545E+00 3.2563E+00 3.2397E+00 3.3787E+00 3.2870E+00 3.3073E+00
3.3386E+00 3.4190E+00 3.4200E+00 3.3942E+00 3.5363E+00 3.5313E+00
3.4696E+00 3.5233E+00 3.5846E+00 3.5943E+00 3.6301E+00 3.6951E+00
3.7365E+00 3.7768E+00 3.7833E+00 3.7659E+00 3.8022E+00 3.9048E+00
3.8952E+00 3.9223E+00 3.8909E+00 3.9398E+00 3.9937E+00 4.0301E+00
4.0194E+00 3.9891E+00 4.1012E+00 4.0654E+00 4.1199E+00 4.1722E+00
4.1815E+00 4.2023E+00 4.1880E+00 4.2624E+00 4.1879E+00 4.1986E+00
4.2542E+00 4.2518E+00 4.3568E+00 4.3317E+00 4.3282E+00 4.4071E+00
4.4260E+00 4.4226E+00 4.4724E+00 4.4870E+00 4.5074E+00 4.5402E+00
4.5700E+00 4.5364E+00 4.5915E+00 4.6063E+00 4.6290E+00 4.6604E+00
mean non-local energy (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
9.0592E-01 9.0785E-01 -2.3187E+00 -2.1766E+00 -3.6054E+00 -3.5227E+00
-3.8395E+00 -3.8757E+00 -5.1249E+00 -5.1869E+00 -5.2370E+00 -5.1191E+00
-3.1542E+00 -2.8812E+00 -1.5545E+00 -1.4916E+00 -1.6674E+00 -1.4644E+00
1.5879E-01 2.1857E-02 -1.6267E-01 -2.1973E-01 -1.5972E-01 -1.7379E-01
-8.2683E-02 -1.0780E-01 -1.7220E-01 -1.9497E-01 -2.8856E-01 -2.2277E-01
-1.2311E-01 -2.1683E-01 -1.1069E-01 -3.8362E-02 -1.4552E-01 -1.1270E-01
-1.5757E-01 -1.3663E-01 -1.5330E-01 -9.1832E-02 -9.9326E-02 -8.8994E-02
-1.1672E-01 -1.7693E-01 -1.3447E-01 -2.1221E-01 -1.8086E-01 -1.8402E-01
-1.3274E-01 -1.4878E-01 -1.3085E-01 -1.2327E-01 -7.7867E-02 -1.6129E-01
-1.0862E-01 -1.5011E-01 -1.2303E-01 -4.7427E-02 -1.2234E-01 -7.4935E-02
-5.5814E-02 -6.2106E-02 -1.7421E-02 -2.5433E-02 2.3618E-02 -4.1619E-02
-3.3140E-02 1.8938E-03 -1.8767E-02 3.1068E-02 -1.6129E-02 -8.0588E-03
-1.4827E-02 -7.8807E-02 -7.3815E-02 -8.1061E-02 -5.4714E-03 -3.9024E-02
-2.1458E-02 -3.4802E-02 -3.0752E-02 -5.2915E-02 -6.5178E-02 -2.8834E-02
-1.7121E-02 -9.2186E-02 -3.1151E-02 -5.4348E-02 -9.8221E-02 -4.0186E-02
-5.8398E-02 -5.7703E-02 -2.4920E-02 -5.0557E-02 -2.2611E-02 1.1432E-02
-7.2323E-03 -6.3260E-02 -5.3346E-02 -1.0542E-02 -4.4825E-02 -2.9588E-02
2.6078E-03 -1.3030E-03 -1.6560E-02 -8.1947E-03 -6.5429E-02 -3.2867E-02
-2.5701E-02 -1.4510E-02 -1.2714E-02 -1.4371E-02 -3.1103E-02 -4.0102E-02
8.2267E-03 2.4892E-02 1.2191E-03 1.0855E-02 -3.6012E-02 -1.0562E-02
-2.7881E-02 4.8840E-03 -2.6267E-03 1.5623E-03 1.8308E-03 -1.7173E-02
-5.7361E-03 -8.1997E-03 1.3685E-02 3.6336E-04 -1.9265E-03 3.4350E-03
2.8794E-02 -4.0390E-03 1.7020E-04 1.3295E-02 -1.8161E-03 4.6356E-02
1.9924E-02 2.2493E-02 8.3528E-03 -6.4377E-04 2.8314E-02 -6.1165E-03
-5.0793E-02 -2.1267E-03 -5.6026E-03 4.9028E-02 -4.9034E-03 9.0307E-04
Non-SCF iterations; k pt # 10 k= -0.12500 0.00000 -0.12500 band
residuals:
res: 1.56E+00 1.76E+00 1.91E+00 2.09E+00 2.11E+00 1.96E+00 2.20E+00
1.72E+00
res: 1.67E+00 1.96E+00 1.81E+00 1.88E+00 2.09E+00 2.11E+00 2.15E+00
2.18E+00
res: 2.15E+00 1.87E+00 2.02E+00 2.04E+00 1.96E+00 1.77E+00 2.19E+00
1.80E+00
res: 1.91E+00 1.93E+00 2.11E+00 2.04E+00 2.09E+00 2.09E+00 2.01E+00
2.08E+00
res: 1.91E+00 1.88E+00 1.90E+00 1.68E+00 1.59E+00 1.74E+00 1.84E+00
1.90E+00
res: 2.05E+00 1.87E+00 1.84E+00 1.91E+00 1.90E+00 1.94E+00 1.82E+00
1.86E+00
res: 1.77E+00 2.05E+00 1.79E+00 1.77E+00 1.87E+00 2.04E+00 1.61E+00
2.00E+00
res: 2.05E+00 1.62E+00 1.56E+00 1.84E+00 1.65E+00 1.63E+00 1.91E+00
1.81E+00
res: 1.77E+00 1.75E+00 2.09E+00 1.68E+00 1.75E+00 1.77E+00 1.87E+00
1.76E+00
res: 1.68E+00 1.68E+00 1.76E+00 1.64E+00 1.63E+00 1.97E+00 1.74E+00
1.76E+00
res: 1.78E+00 1.50E+00 1.79E+00 1.78E+00 1.76E+00 1.60E+00 1.70E+00
1.40E+00
res: 1.72E+00 1.60E+00 1.73E+00 1.47E+00 1.56E+00 1.60E+00 1.95E+00
1.61E+00
res: 1.88E+00 1.67E+00 1.58E+00 1.48E+00 1.76E+00 1.61E+00 1.93E+00
1.47E+00
res: 1.38E+00 1.55E+00 1.50E+00 1.95E+00 1.63E+00 1.38E+00 1.65E+00
1.41E+00
res: 1.55E+00 1.65E+00 1.32E+00 1.55E+00 1.34E+00 1.49E+00 1.61E+00
1.77E+00
res: 1.36E+00 1.30E+00 1.50E+00 1.17E+00 1.26E+00 1.46E+00 1.47E+00
1.34E+00
res: 1.28E+00 1.39E+00 1.44E+00 1.14E+00 1.44E+00 1.50E+00 1.44E+00
1.55E+00
res: 1.30E+00 1.37E+00 1.58E+00 1.43E+00 1.36E+00 1.41E+00 1.11E+00
1.54E+00
res: 1.28E+00 1.35E+00 1.21E+00 1.51E+00 1.26E+00 1.27E+00
ene: -6.49E-01 -5.94E-01 -2.10E-01 -1.86E-01 -1.79E-01 -1.53E-01 -1.40E-01
-1.28E-01
ene: -1.01E-01 -6.35E-02 -4.23E-02 -2.74E-02 -1.57E-04 2.23E-02 5.57E-02
7.74E-02
ene: 1.21E-01 1.54E-01 1.80E-01 2.51E-01 3.75E-01 4.29E-01 4.85E-01
4.98E-01
ene: 5.16E-01 5.53E-01 6.14E-01 6.94E-01 7.18E-01 7.58E-01 8.11E-01
8.34E-01
ene: 8.46E-01 9.35E-01 9.58E-01 9.89E-01 1.05E+00 1.10E+00 1.12E+00
1.15E+00
ene: 1.18E+00 1.21E+00 1.30E+00 1.35E+00 1.38E+00 1.47E+00 1.49E+00
1.52E+00
ene: 1.60E+00 1.62E+00 1.65E+00 1.67E+00 1.78E+00 1.81E+00 1.82E+00
1.88E+00
ene: 1.90E+00 1.91E+00 1.95E+00 1.97E+00 2.00E+00 2.03E+00 2.05E+00
2.09E+00
ene: 2.11E+00 2.12E+00 2.15E+00 2.17E+00 2.19E+00 2.22E+00 2.24E+00
2.27E+00
ene: 2.31E+00 2.35E+00 2.35E+00 2.38E+00 2.40E+00 2.42E+00 2.43E+00
2.46E+00
ene: 2.48E+00 2.49E+00 2.52E+00 2.53E+00 2.57E+00 2.60E+00 2.61E+00
2.64E+00
ene: 2.64E+00 2.68E+00 2.70E+00 2.72E+00 2.75E+00 2.76E+00 2.78E+00
2.80E+00
ene: 2.85E+00 2.86E+00 2.89E+00 2.92E+00 2.94E+00 2.97E+00 3.01E+00
3.03E+00
ene: 3.05E+00 3.07E+00 3.15E+00 3.17E+00 3.19E+00 3.20E+00 3.24E+00
3.25E+00
ene: 3.29E+00 3.33E+00 3.37E+00 3.39E+00 3.44E+00 3.45E+00 3.49E+00
3.51E+00
ene: 3.54E+00 3.55E+00 3.58E+00 3.61E+00 3.65E+00 3.67E+00 3.72E+00
3.73E+00
ene: 3.79E+00 3.83E+00 3.85E+00 3.90E+00 3.94E+00 3.99E+00 4.03E+00
4.05E+00
ene: 4.09E+00 4.14E+00 4.16E+00 4.21E+00 4.24E+00 4.28E+00 4.33E+00
4.38E+00
ene: 4.47E+00 4.50E+00 4.54E+00 4.58E+00 4.67E+00 4.72E+00
res: 1.50E-02 2.16E-02 1.26E-02 1.52E-02 1.43E-02 2.28E-02 2.02E-02
2.36E-02
res: 3.10E-02 3.29E-02 3.49E-02 3.83E-02 4.73E-02 3.00E-02 3.73E-02
3.91E-02
res: 5.57E-02 5.92E-02 5.52E-02 4.09E-02 4.24E-02 2.56E-02 1.60E-02
1.84E-02
res: 2.60E-02 2.41E-02 1.64E-02 2.04E-02 2.78E-02 1.61E-02 1.32E-02
1.73E-02
res: 2.05E-02 1.57E-02 2.39E-02 2.16E-02 1.53E-02 1.42E-02 1.72E-02
2.53E-02
res: 1.59E-02 3.87E-02 1.77E-02 2.02E-02 2.75E-02 1.73E-02 1.82E-02
1.76E-02
res: 1.56E-02 1.70E-02 1.20E-02 1.94E-02 1.26E-02 1.67E-02 2.09E-02
1.15E-02
res: 2.30E-02 2.63E-02 1.43E-02 2.02E-02 2.59E-02 1.66E-02 1.30E-02
2.02E-02
res: 1.52E-02 1.83E-02 1.28E-02 2.06E-02 9.85E-03 1.74E-02 1.36E-02
2.27E-02
res: 3.33E-02 2.00E-02 1.50E-02 9.38E-02 2.84E-02 2.69E-02 1.72E-02
2.53E-02
res: 2.68E-02 3.04E-02 1.74E-02 2.30E-02 1.20E-02 2.33E-02 3.19E-02
3.24E-02
res: 2.70E-02 2.37E-02 1.66E-02 2.89E-02 2.25E-02 1.47E-02 2.52E-02
2.66E-02
res: 2.47E-02 3.20E-02 3.67E-02 3.60E-02 2.25E-02 9.28E-02 2.90E-02
3.74E-02
res: 2.88E-02 4.43E-02 2.64E-02 3.89E-02 3.85E-02 3.29E-02 2.53E-02
3.14E-02
res: 3.45E-02 4.64E-02 3.81E-02 5.20E-02 4.49E-02 4.44E-02 5.96E-02
3.27E-02
res: 3.96E-02 5.12E-02 5.08E-02 4.97E-02 6.20E-02 6.48E-02 7.25E-02
7.09E-02
res: 7.85E-02 6.29E-02 7.96E-02 7.88E-02 8.17E-02 7.20E-02 7.96E-02
6.68E-02
res: 6.62E-02 9.13E-02 8.57E-02 8.22E-02 9.17E-02 8.59E-02 9.31E-02
9.58E-02
res: 1.01E-01 1.05E-01 1.28E-01 1.22E-01 1.13E-01 1.41E-01
ene: -7.17E-01 -6.88E-01 -2.85E-01 -2.80E-01 -2.79E-01 -2.76E-01 -2.74E-01
-2.71E-01
ene: -2.40E-01 -2.37E-01 -2.30E-01 -2.27E-01 -2.08E-01 -1.08E-01 -9.44E-02
-9.22E-02
ene: -6.56E-02 -6.12E-02 1.78E-02 1.52E-01 2.53E-01 3.66E-01 4.23E-01
4.25E-01
ene: 4.47E-01 4.70E-01 5.57E-01 6.24E-01 6.40E-01 7.02E-01 7.37E-01
7.71E-01
ene: 7.82E-01 8.63E-01 8.88E-01 9.11E-01 9.77E-01 1.05E+00 1.05E+00
1.05E+00
ene: 1.11E+00 1.12E+00 1.22E+00 1.27E+00 1.31E+00 1.41E+00 1.42E+00
1.45E+00
ene: 1.54E+00 1.55E+00 1.60E+00 1.61E+00 1.73E+00 1.73E+00 1.76E+00
1.81E+00
ene: 1.83E+00 1.83E+00 1.89E+00 1.90E+00 1.92E+00 1.97E+00 2.00E+00
2.02E+00
ene: 2.06E+00 2.07E+00 2.10E+00 2.11E+00 2.15E+00 2.16E+00 2.19E+00
2.20E+00
ene: 2.22E+00 2.28E+00 2.30E+00 2.33E+00 2.35E+00 2.36E+00 2.37E+00
2.40E+00
ene: 2.40E+00 2.43E+00 2.46E+00 2.47E+00 2.51E+00 2.53E+00 2.53E+00
2.55E+00
ene: 2.59E+00 2.62E+00 2.65E+00 2.65E+00 2.69E+00 2.71E+00 2.72E+00
2.74E+00
ene: 2.77E+00 2.79E+00 2.81E+00 2.85E+00 2.88E+00 2.93E+00 2.94E+00
2.96E+00
ene: 2.98E+00 2.99E+00 3.07E+00 3.09E+00 3.10E+00 3.13E+00 3.17E+00
3.18E+00
ene: 3.21E+00 3.23E+00 3.28E+00 3.28E+00 3.35E+00 3.36E+00 3.37E+00
3.42E+00
ene: 3.43E+00 3.44E+00 3.47E+00 3.49E+00 3.52E+00 3.53E+00 3.57E+00
3.59E+00
ene: 3.60E+00 3.64E+00 3.71E+00 3.71E+00 3.75E+00 3.78E+00 3.79E+00
3.83E+00
ene: 3.85E+00 3.87E+00 3.90E+00 3.92E+00 3.96E+00 3.98E+00 3.99E+00
4.01E+00
ene: 4.03E+00 4.08E+00 4.10E+00 4.13E+00 4.18E+00 4.24E+00
res: 1.12E-02 1.48E-02 1.87E-02 1.55E-02 1.53E-02 1.72E-02 1.31E-02
2.30E-02
res: 1.17E-02 2.52E-02 1.97E-02 2.73E-02 2.34E-02 1.65E-02 1.51E-02
1.80E-02
res: 1.47E-02 2.15E-02 1.11E-02 1.07E-02 1.27E-02 7.46E-03 7.08E-03
6.32E-03
res: 9.70E-03 7.25E-03 7.01E-03 1.21E-02 8.84E-03 6.98E-03 7.57E-03
5.88E-03
res: 5.41E-03 7.90E-03 6.28E-03 6.40E-03 6.56E-03 8.01E-03 8.00E-03
8.75E-03
res: 7.69E-03 6.51E-03 9.75E-03 1.04E-02 4.55E-03 6.93E-03 7.19E-03
5.58E-03
res: 8.61E-03 5.26E-03 5.99E-03 4.33E-03 9.03E-03 9.79E-03 8.44E-03
8.95E-03
res: 5.96E-03 7.51E-03 1.06E-02 7.82E-03 8.36E-03 7.40E-03 6.70E-03
1.02E-02
res: 7.91E-03 7.98E-03 6.53E-03 8.06E-03 5.13E-03 1.43E-02 8.30E-03
9.61E-03
res: 8.51E-03 1.32E-02 9.93E-03 7.06E-03 2.67E-02 1.09E-02 4.20E-02
9.58E-03
res: 2.06E-02 1.11E-02 8.69E-03 1.15E-02 1.66E-02 1.39E-02 8.76E-03
1.04E-02
res: 9.21E-03 1.17E-02 9.85E-03 9.08E-03 1.20E-02 1.26E-02 6.73E-03
1.31E-02
res: 1.70E-02 1.28E-02 1.56E-02 1.12E-02 1.16E-02 1.97E-02 3.03E-02
4.46E-02
res: 2.53E-02 1.94E-02 1.52E-02 1.58E-02 1.97E-02 1.60E-02 2.01E-02
1.73E-02
res: 2.75E-02 1.77E-02 2.03E-02 2.41E-02 1.81E-02 2.16E-02 2.54E-02
2.99E-02
res: 2.39E-02 2.48E-02 3.09E-02 3.01E-02 3.25E-02 3.50E-02 3.18E-02
3.62E-02
res: 4.39E-02 3.79E-02 3.72E-02 4.24E-02 4.23E-02 4.16E-02 4.56E-02
3.97E-02
res: 3.82E-02 4.60E-02 4.31E-02 4.71E-02 4.56E-02 4.73E-02 4.11E-02
5.68E-02
res: 4.49E-02 4.05E-02 4.39E-02 5.67E-02 5.41E-02 8.55E-02
ene: -7.17E-01 -6.88E-01 -2.85E-01 -2.80E-01 -2.79E-01 -2.76E-01 -2.74E-01
-2.71E-01
ene: -2.40E-01 -2.37E-01 -2.30E-01 -2.27E-01 -2.08E-01 -1.08E-01 -9.44E-02
-9.22E-02
ene: -6.56E-02 -6.12E-02 1.78E-02 1.52E-01 2.53E-01 3.66E-01 4.23E-01
4.25E-01
ene: 4.47E-01 4.70E-01 5.57E-01 6.24E-01 6.40E-01 7.02E-01 7.37E-01
7.71E-01
ene: 7.82E-01 8.63E-01 8.88E-01 9.11E-01 9.77E-01 1.05E+00 1.05E+00
1.05E+00
ene: 1.11E+00 1.12E+00 1.22E+00 1.27E+00 1.31E+00 1.41E+00 1.42E+00
1.45E+00
ene: 1.54E+00 1.55E+00 1.60E+00 1.61E+00 1.73E+00 1.73E+00 1.76E+00
1.81E+00
ene: 1.83E+00 1.83E+00 1.89E+00 1.90E+00 1.92E+00 1.97E+00 2.00E+00
2.02E+00
ene: 2.06E+00 2.07E+00 2.10E+00 2.11E+00 2.15E+00 2.16E+00 2.19E+00
2.20E+00
ene: 2.22E+00 2.28E+00 2.30E+00 2.33E+00 2.35E+00 2.36E+00 2.37E+00
2.40E+00
ene: 2.40E+00 2.43E+00 2.46E+00 2.47E+00 2.51E+00 2.53E+00 2.53E+00
2.55E+00
ene: 2.59E+00 2.62E+00 2.65E+00 2.65E+00 2.69E+00 2.71E+00 2.72E+00
2.74E+00
ene: 2.77E+00 2.79E+00 2.81E+00 2.85E+00 2.88E+00 2.93E+00 2.94E+00
2.96E+00
ene: 2.98E+00 2.99E+00 3.07E+00 3.09E+00 3.10E+00 3.13E+00 3.17E+00
3.18E+00
ene: 3.21E+00 3.23E+00 3.28E+00 3.28E+00 3.35E+00 3.36E+00 3.37E+00
3.42E+00
ene: 3.43E+00 3.44E+00 3.47E+00 3.49E+00 3.52E+00 3.53E+00 3.57E+00
3.59E+00
ene: 3.60E+00 3.64E+00 3.71E+00 3.71E+00 3.75E+00 3.78E+00 3.79E+00
3.83E+00
ene: 3.85E+00 3.87E+00 3.90E+00 3.92E+00 3.96E+00 3.98E+00 3.99E+00
4.01E+00
ene: 4.03E+00 4.08E+00 4.10E+00 4.13E+00 4.18E+00 4.24E+00
eigenvalues (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.1671E-01 -6.8803E-01 -2.8513E-01 -2.7989E-01 -2.7855E-01 -2.7630E-01
-2.7350E-01 -2.7130E-01 -2.3976E-01 -2.3730E-01 -2.2958E-01 -2.2703E-01
-2.0785E-01 -1.0824E-01 -9.4396E-02 -9.2172E-02 -6.5602E-02 -6.1207E-02
1.7814E-02 1.5161E-01 2.5293E-01 3.6638E-01 4.2266E-01 4.2504E-01
4.4672E-01 4.7010E-01 5.5652E-01 6.2380E-01 6.4049E-01 7.0172E-01
7.3702E-01 7.7124E-01 7.8225E-01 8.6258E-01 8.8810E-01 9.1109E-01
9.7732E-01 1.0461E+00 1.0471E+00 1.0535E+00 1.1067E+00 1.1190E+00
1.2208E+00 1.2720E+00 1.3055E+00 1.4054E+00 1.4186E+00 1.4524E+00
1.5354E+00 1.5540E+00 1.6044E+00 1.6077E+00 1.7288E+00 1.7317E+00
1.7556E+00 1.8145E+00 1.8316E+00 1.8343E+00 1.8916E+00 1.9024E+00
1.9205E+00 1.9677E+00 2.0033E+00 2.0168E+00 2.0582E+00 2.0690E+00
2.1004E+00 2.1084E+00 2.1522E+00 2.1570E+00 2.1938E+00 2.1971E+00
2.2176E+00 2.2758E+00 2.3034E+00 2.3286E+00 2.3478E+00 2.3648E+00
2.3748E+00 2.3951E+00 2.3978E+00 2.4251E+00 2.4600E+00 2.4697E+00
2.5136E+00 2.5262E+00 2.5281E+00 2.5533E+00 2.5888E+00 2.6172E+00
2.6494E+00 2.6549E+00 2.6861E+00 2.7134E+00 2.7202E+00 2.7392E+00
2.7675E+00 2.7856E+00 2.8066E+00 2.8462E+00 2.8773E+00 2.9279E+00
2.9447E+00 2.9620E+00 2.9812E+00 2.9871E+00 3.0728E+00 3.0934E+00
3.0956E+00 3.1289E+00 3.1743E+00 3.1848E+00 3.2126E+00 3.2287E+00
3.2757E+00 3.2787E+00 3.3474E+00 3.3559E+00 3.3740E+00 3.4206E+00
3.4285E+00 3.4354E+00 3.4679E+00 3.4930E+00 3.5184E+00 3.5272E+00
3.5689E+00 3.5862E+00 3.6046E+00 3.6403E+00 3.7080E+00 3.7123E+00
3.7479E+00 3.7821E+00 3.7874E+00 3.8350E+00 3.8452E+00 3.8691E+00
3.8993E+00 3.9229E+00 3.9643E+00 3.9764E+00 3.9883E+00 4.0126E+00
4.0338E+00 4.0796E+00 4.1019E+00 4.1312E+00 4.1789E+00 4.2414E+00
mean kinetic energy (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
5.1767E-01 6.7651E-01 3.6006E+00 3.8303E+00 3.3635E+00 3.6654E+00
3.6446E+00 2.9890E+00 4.8139E+00 4.8081E+00 4.9508E+00 4.8902E+00
4.2298E+00 3.0380E+00 3.1208E+00 3.0076E+00 3.3465E+00 3.4385E+00
1.3106E+00 9.8661E-01 1.8728E+00 9.7720E-01 1.0608E+00 1.0327E+00
9.6958E-01 1.1587E+00 1.2564E+00 1.4232E+00 1.1965E+00 1.2182E+00
1.2175E+00 1.4240E+00 1.2633E+00 1.7786E+00 1.4423E+00 2.0791E+00
1.7099E+00 2.2034E+00 2.0542E+00 2.0432E+00 1.9327E+00 1.8909E+00
2.0111E+00 1.9442E+00 1.8026E+00 2.0105E+00 2.1297E+00 1.9398E+00
2.5016E+00 2.6008E+00 2.2743E+00 2.2836E+00 2.3929E+00 2.3136E+00
2.5413E+00 2.4692E+00 2.3075E+00 2.3525E+00 2.5520E+00 2.4811E+00
2.6722E+00 2.6217E+00 2.6127E+00 2.7634E+00 2.5622E+00 2.6889E+00
2.6590E+00 2.6396E+00 2.7767E+00 2.7064E+00 2.7538E+00 2.7019E+00
2.7415E+00 2.7952E+00 2.8314E+00 2.7477E+00 2.8112E+00 2.8334E+00
2.8269E+00 2.8950E+00 2.9059E+00 2.9476E+00 2.9326E+00 2.9384E+00
3.0302E+00 2.9955E+00 3.0547E+00 2.9855E+00 3.0800E+00 3.0870E+00
3.1439E+00 3.2404E+00 3.2115E+00 3.1972E+00 3.2178E+00 3.2555E+00
3.3556E+00 3.3255E+00 3.2981E+00 3.2666E+00 3.3268E+00 3.4074E+00
3.4217E+00 3.4363E+00 3.4457E+00 3.4515E+00 3.5843E+00 3.5968E+00
3.6359E+00 3.5836E+00 3.8312E+00 3.7713E+00 3.9639E+00 3.8501E+00
3.7637E+00 3.8018E+00 3.8729E+00 3.9404E+00 3.8749E+00 4.0277E+00
3.9311E+00 3.9135E+00 4.0595E+00 4.1662E+00 4.1469E+00 4.1386E+00
4.0927E+00 4.1439E+00 4.0692E+00 4.2214E+00 4.2006E+00 4.1521E+00
4.3494E+00 4.3143E+00 4.3538E+00 4.3268E+00 4.7078E+00 4.4723E+00
4.4806E+00 4.3764E+00 4.6064E+00 4.5938E+00 4.6925E+00 4.5936E+00
4.6872E+00 4.6112E+00 4.6198E+00 4.6176E+00 4.7405E+00 4.9606E+00
mean non-local energy (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
8.6304E-01 9.0938E-01 -3.3562E+00 -3.6319E+00 -3.0463E+00 -3.4258E+00
-3.3889E+00 -2.5533E+00 -5.1322E+00 -5.1223E+00 -5.2650E+00 -5.1717E+00
-4.1027E+00 -1.6756E+00 -1.5505E+00 -1.7059E+00 -1.5551E+00 -1.6757E+00
1.8541E-01 1.8789E-01 -1.5856E-01 -1.4145E-01 -5.4250E-02 -8.6856E-02
-6.6749E-02 -6.6111E-02 -3.2111E-01 -5.0024E-01 -1.8829E-01 -2.0265E-01
-1.4256E-01 -3.0563E-01 -1.4444E-01 -2.1128E-01 -8.8177E-02 -3.6104E-01
-1.0440E-01 -2.6080E-01 -9.0384E-02 -9.8942E-02 -1.1123E-01 -8.9673E-02
-5.8482E-02 -9.8876E-02 -5.0141E-02 -1.2176E-01 -9.9656E-02 -8.1988E-02
-2.8092E-01 -3.8412E-01 -1.6273E-01 -2.5727E-02 -1.0052E-01 -7.8667E-02
-8.0433E-02 -2.2570E-02 -8.0161E-02 -7.7216E-02 5.6102E-02 -4.7261E-02
2.9057E-02 7.6557E-02 -5.5066E-02 -7.2287E-02 -2.6562E-02 1.4521E-01
-2.5196E-03 -3.8767E-02 -3.9452E-02 -6.6833E-03 -1.8380E-02 -5.2463E-02
-3.5701E-02 -5.4060E-02 5.1241E-02 -1.3840E-02 -1.3592E-02 -2.5317E-02
-2.2676E-02 -4.2926E-02 -3.8808E-02 -6.0495E-02 5.3385E-03 -1.4802E-02
-5.1321E-02 -9.5819E-02 -6.7706E-02 -3.2690E-02 -3.3671E-02 1.8730E-03
-2.2464E-02 -5.4988E-02 5.8088E-03 -3.1938E-02 -6.4717E-02 -3.6893E-02
-1.0988E-01 -2.3542E-02 -4.6781E-02 -8.2302E-03 -2.4194E-02 -3.4122E-02
-8.4998E-03 -1.1696E-02 -3.1443E-02 -6.8162E-02 -4.4935E-02 -1.0664E-01
-1.4525E-01 -7.3677E-03 -4.1138E-02 -2.4767E-02 -9.1405E-02 -1.4428E-01
-1.7379E-05 5.8353E-03 -5.2465E-02 -1.4328E-01 1.0974E-01 -2.0225E-02
-5.5459E-02 2.4551E-02 -7.1622E-02 -2.2969E-03 -4.6879E-02 -4.6177E-02
-2.2830E-02 -4.2552E-02 -2.5346E-02 -1.9694E-02 -1.7546E-02 -7.9908E-03
-5.8167E-02 -3.7920E-02 -2.7721E-02 -3.4092E-02 -6.5282E-02 9.4709E-03
1.7305E-02 2.0599E-02 1.5734E-02 1.6380E-02 -1.3461E-02 1.5780E-02
5.3290E-02 2.0017E-03 -2.5567E-02 -2.1910E-02 -1.7817E-02 1.3506E-02
Non-SCF iterations; k pt # 11 k= -0.37500 0.00000 -0.37500 band
residuals:
res: 1.71E+00 2.45E+00 1.95E+00 1.94E+00 2.15E+00 1.89E+00 2.02E+00
1.88E+00
res: 1.75E+00 2.01E+00 2.25E+00 1.62E+00 1.93E+00 2.33E+00 1.92E+00
1.95E+00
res: 1.83E+00 2.36E+00 2.09E+00 1.83E+00 2.16E+00 2.06E+00 2.04E+00
1.78E+00
res: 1.79E+00 1.96E+00 1.90E+00 1.93E+00 1.75E+00 1.74E+00 1.81E+00
1.96E+00
res: 1.94E+00 1.88E+00 1.82E+00 1.78E+00 2.10E+00 1.75E+00 2.16E+00
1.82E+00
res: 2.02E+00 1.75E+00 1.99E+00 1.61E+00 1.90E+00 1.75E+00 1.77E+00
1.86E+00
res: 1.54E+00 1.54E+00 1.87E+00 1.87E+00 1.86E+00 2.09E+00 1.76E+00
1.94E+00
res: 1.84E+00 1.74E+00 1.86E+00 1.78E+00 1.90E+00 1.79E+00 1.54E+00
1.68E+00
res: 1.73E+00 1.77E+00 1.72E+00 1.76E+00 1.65E+00 1.91E+00 1.87E+00
1.77E+00
res: 1.83E+00 1.92E+00 1.76E+00 1.88E+00 1.50E+00 1.51E+00 1.49E+00
1.76E+00
res: 1.91E+00 1.32E+00 1.79E+00 1.61E+00 1.41E+00 1.74E+00 1.77E+00
1.65E+00
res: 1.43E+00 1.43E+00 1.87E+00 1.85E+00 1.95E+00 1.81E+00 1.61E+00
1.42E+00
res: 1.83E+00 1.68E+00 1.77E+00 1.79E+00 1.66E+00 1.61E+00 1.46E+00
1.70E+00
res: 1.59E+00 1.47E+00 1.65E+00 1.67E+00 1.58E+00 1.61E+00 1.46E+00
1.42E+00
res: 1.39E+00 1.44E+00 1.36E+00 1.38E+00 1.41E+00 1.34E+00 1.48E+00
1.27E+00
res: 1.70E+00 1.47E+00 1.47E+00 1.47E+00 1.23E+00 1.60E+00 1.34E+00
1.22E+00
res: 1.42E+00 1.34E+00 1.33E+00 1.72E+00 1.31E+00 1.43E+00 1.20E+00
1.59E+00
res: 1.27E+00 1.38E+00 1.37E+00 1.24E+00 1.48E+00 1.10E+00 1.16E+00
1.32E+00
res: 1.38E+00 1.08E+00 1.37E+00 1.21E+00 1.60E+00 1.18E+00
ene: -6.25E-01 -5.92E-01 -2.21E-01 -2.04E-01 -1.84E-01 -1.70E-01 -1.48E-01
-1.31E-01
ene: -9.48E-02 -8.21E-02 -7.32E-02 -4.68E-02 -1.99E-02 -7.81E-03 1.29E-02
3.05E-02
ene: 5.22E-02 1.03E-01 2.12E-01 2.56E-01 3.37E-01 3.60E-01 4.16E-01
4.61E-01
ene: 5.24E-01 5.69E-01 5.83E-01 6.75E-01 8.14E-01 8.32E-01 8.55E-01
9.23E-01
ene: 9.65E-01 1.00E+00 1.05E+00 1.07E+00 1.13E+00 1.15E+00 1.19E+00
1.21E+00
ene: 1.24E+00 1.27E+00 1.33E+00 1.37E+00 1.40E+00 1.42E+00 1.47E+00
1.48E+00
ene: 1.51E+00 1.57E+00 1.59E+00 1.61E+00 1.65E+00 1.69E+00 1.73E+00
1.76E+00
ene: 1.77E+00 1.79E+00 1.82E+00 1.87E+00 1.90E+00 1.93E+00 1.97E+00
2.00E+00
ene: 2.02E+00 2.11E+00 2.12E+00 2.13E+00 2.18E+00 2.20E+00 2.23E+00
2.25E+00
ene: 2.26E+00 2.27E+00 2.33E+00 2.35E+00 2.36E+00 2.42E+00 2.44E+00
2.47E+00
ene: 2.49E+00 2.50E+00 2.53E+00 2.57E+00 2.60E+00 2.62E+00 2.66E+00
2.68E+00
ene: 2.70E+00 2.72E+00 2.73E+00 2.76E+00 2.79E+00 2.80E+00 2.85E+00
2.91E+00
ene: 2.94E+00 2.97E+00 3.00E+00 3.03E+00 3.06E+00 3.10E+00 3.13E+00
3.16E+00
ene: 3.18E+00 3.21E+00 3.23E+00 3.26E+00 3.28E+00 3.32E+00 3.34E+00
3.35E+00
ene: 3.37E+00 3.38E+00 3.40E+00 3.43E+00 3.44E+00 3.47E+00 3.52E+00
3.52E+00
ene: 3.57E+00 3.62E+00 3.64E+00 3.68E+00 3.71E+00 3.74E+00 3.75E+00
3.77E+00
ene: 3.80E+00 3.83E+00 3.88E+00 3.90E+00 3.93E+00 3.96E+00 3.99E+00
4.03E+00
ene: 4.06E+00 4.09E+00 4.11E+00 4.12E+00 4.16E+00 4.21E+00 4.25E+00
4.31E+00
ene: 4.35E+00 4.36E+00 4.43E+00 4.48E+00 4.54E+00 4.60E+00
res: 1.44E-02 2.00E-02 1.22E-02 1.36E-02 1.42E-02 1.43E-02 1.72E-02
1.84E-02
res: 2.22E-02 3.08E-02 2.83E-02 3.27E-02 3.08E-02 3.12E-02 2.77E-02
4.10E-02
res: 4.32E-02 5.83E-02 3.10E-02 2.64E-02 1.86E-02 2.32E-02 1.71E-02
1.74E-02
res: 2.28E-02 2.09E-02 2.90E-02 1.89E-02 1.26E-02 1.57E-02 2.37E-02
2.14E-02
res: 1.56E-02 1.80E-02 1.98E-02 2.48E-02 1.67E-02 1.67E-02 1.75E-02
1.31E-02
res: 1.98E-02 1.85E-02 1.73E-02 1.77E-02 1.25E-02 1.67E-02 1.86E-02
1.69E-02
res: 1.51E-02 1.94E-02 1.24E-02 1.70E-02 2.17E-02 1.58E-02 1.25E-02
1.63E-02
res: 2.17E-02 1.72E-02 2.25E-02 2.18E-02 1.36E-02 1.81E-02 1.62E-02
1.91E-02
res: 1.76E-02 1.48E-02 1.35E-02 1.16E-02 2.09E-02 1.36E-02 1.73E-02
1.64E-02
res: 1.38E-02 1.97E-02 2.05E-02 1.70E-02 1.88E-02 1.84E-02 2.21E-02
1.73E-02
res: 2.31E-02 2.08E-02 2.14E-02 2.24E-02 2.46E-02 1.60E-02 2.06E-02
1.85E-02
res: 1.71E-02 1.70E-02 2.73E-02 2.54E-02 3.44E-02 2.57E-02 2.10E-02
2.71E-02
res: 2.09E-02 3.24E-02 2.41E-02 2.67E-02 2.65E-02 2.71E-02 4.77E-02
3.32E-02
res: 3.03E-02 2.73E-02 3.14E-02 4.07E-02 5.39E-02 2.44E-02 2.79E-02
3.44E-02
res: 3.05E-02 2.48E-02 3.38E-02 4.28E-02 4.97E-02 5.28E-02 5.84E-02
5.02E-02
res: 5.13E-02 7.17E-02 4.68E-02 5.51E-02 6.59E-02 5.50E-02 6.67E-02
4.94E-02
res: 6.63E-02 6.21E-02 8.96E-02 9.28E-02 8.89E-02 7.94E-02 8.11E-02
6.09E-02
res: 7.64E-02 5.58E-02 9.05E-02 6.61E-02 7.93E-02 8.49E-02 9.51E-02
8.17E-02
res: 9.21E-02 9.74E-02 1.07E-01 7.78E-02 1.03E-01 1.03E-01
ene: -6.91E-01 -6.85E-01 -2.97E-01 -2.93E-01 -2.68E-01 -2.66E-01 -2.63E-01
-2.62E-01
ene: -2.34E-01 -2.34E-01 -2.31E-01 -2.26E-01 -1.95E-01 -1.83E-01 -1.30E-01
-1.20E-01
ene: -1.01E-01 -9.81E-02 1.29E-01 1.65E-01 2.60E-01 2.67E-01 3.48E-01
3.90E-01
ene: 4.50E-01 4.60E-01 5.10E-01 5.99E-01 7.49E-01 7.67E-01 7.72E-01
8.42E-01
ene: 8.94E-01 9.33E-01 9.62E-01 9.82E-01 1.06E+00 1.08E+00 1.13E+00
1.15E+00
ene: 1.16E+00 1.20E+00 1.25E+00 1.30E+00 1.35E+00 1.35E+00 1.40E+00
1.42E+00
ene: 1.46E+00 1.50E+00 1.53E+00 1.54E+00 1.57E+00 1.63E+00 1.68E+00
1.69E+00
ene: 1.69E+00 1.73E+00 1.75E+00 1.80E+00 1.84E+00 1.87E+00 1.92E+00
1.93E+00
ene: 1.95E+00 2.06E+00 2.07E+00 2.09E+00 2.11E+00 2.16E+00 2.17E+00
2.18E+00
ene: 2.21E+00 2.21E+00 2.26E+00 2.30E+00 2.31E+00 2.36E+00 2.37E+00
2.41E+00
ene: 2.42E+00 2.44E+00 2.47E+00 2.51E+00 2.53E+00 2.57E+00 2.60E+00
2.62E+00
ene: 2.63E+00 2.65E+00 2.68E+00 2.68E+00 2.73E+00 2.73E+00 2.79E+00
2.84E+00
ene: 2.88E+00 2.89E+00 2.94E+00 2.96E+00 3.00E+00 3.01E+00 3.04E+00
3.09E+00
ene: 3.10E+00 3.13E+00 3.15E+00 3.16E+00 3.18E+00 3.26E+00 3.26E+00
3.28E+00
ene: 3.29E+00 3.32E+00 3.33E+00 3.34E+00 3.36E+00 3.38E+00 3.40E+00
3.41E+00
ene: 3.46E+00 3.48E+00 3.54E+00 3.55E+00 3.58E+00 3.61E+00 3.65E+00
3.66E+00
ene: 3.67E+00 3.68E+00 3.69E+00 3.74E+00 3.76E+00 3.77E+00 3.78E+00
3.80E+00
ene: 3.82E+00 3.87E+00 3.88E+00 3.90E+00 3.92E+00 3.94E+00 3.96E+00
3.98E+00
ene: 4.01E+00 4.04E+00 4.07E+00 4.10E+00 4.13E+00 4.16E+00
res: 1.12E-02 1.24E-02 9.92E-03 1.16E-02 1.98E-02 1.09E-02 1.19E-02
1.92E-02
res: 1.45E-02 1.48E-02 2.00E-02 2.62E-02 1.09E-02 1.29E-02 1.35E-02
1.48E-02
res: 1.30E-02 1.39E-02 1.14E-02 9.21E-03 8.40E-03 8.59E-03 7.83E-03
7.66E-03
res: 1.18E-02 8.43E-03 5.96E-03 6.28E-03 8.53E-03 7.43E-03 7.40E-03
6.84E-03
res: 8.75E-03 5.83E-03 8.84E-03 1.25E-02 8.57E-03 7.98E-03 7.30E-03
6.43E-03
res: 6.10E-03 4.89E-03 7.61E-03 8.28E-03 6.80E-03 5.72E-03 6.17E-03
8.35E-03
res: 5.67E-03 7.80E-03 4.85E-03 6.01E-03 7.09E-03 6.37E-03 8.60E-03
7.85E-03
res: 7.87E-03 7.11E-03 7.51E-03 8.19E-03 8.07E-03 5.89E-03 5.66E-03
9.34E-03
res: 6.93E-03 8.26E-03 6.94E-03 6.52E-03 9.44E-03 7.43E-03 9.28E-03
8.90E-03
res: 7.66E-03 6.77E-03 8.28E-03 7.88E-03 9.82E-03 1.05E-02 1.33E-02
1.01E-02
res: 8.83E-03 1.01E-02 9.35E-03 9.49E-03 1.29E-02 8.69E-03 1.10E-02
1.01E-02
res: 1.56E-02 1.16E-02 7.96E-03 1.55E-02 1.03E-02 1.57E-02 1.09E-02
1.63E-02
res: 1.59E-02 2.01E-02 1.45E-02 1.75E-02 1.82E-02 2.99E-02 1.46E-02
2.36E-02
res: 2.09E-02 2.53E-02 2.07E-02 2.62E-02 1.95E-02 2.52E-02 2.20E-02
2.69E-02
res: 2.00E-02 1.90E-02 2.04E-02 2.20E-02 2.02E-02 2.37E-02 3.00E-02
3.01E-02
res: 4.12E-02 3.89E-02 3.14E-02 3.82E-02 3.84E-02 3.36E-02 3.32E-02
4.04E-02
res: 4.31E-02 3.76E-02 4.33E-02 4.68E-02 3.36E-02 4.91E-02 4.42E-02
4.14E-02
res: 4.77E-02 4.09E-02 4.95E-02 3.87E-02 5.03E-02 5.56E-02 4.86E-02
4.57E-02
res: 4.33E-02 4.69E-02 4.61E-02 5.24E-02 4.31E-02 4.37E-02
ene: -6.91E-01 -6.85E-01 -2.97E-01 -2.93E-01 -2.68E-01 -2.66E-01 -2.63E-01
-2.62E-01
ene: -2.34E-01 -2.34E-01 -2.31E-01 -2.26E-01 -1.95E-01 -1.83E-01 -1.30E-01
-1.20E-01
ene: -1.01E-01 -9.81E-02 1.29E-01 1.65E-01 2.60E-01 2.67E-01 3.48E-01
3.90E-01
ene: 4.50E-01 4.60E-01 5.10E-01 5.99E-01 7.49E-01 7.67E-01 7.72E-01
8.42E-01
ene: 8.94E-01 9.33E-01 9.62E-01 9.82E-01 1.06E+00 1.08E+00 1.13E+00
1.15E+00
ene: 1.16E+00 1.20E+00 1.25E+00 1.30E+00 1.35E+00 1.35E+00 1.40E+00
1.42E+00
ene: 1.46E+00 1.50E+00 1.53E+00 1.54E+00 1.57E+00 1.63E+00 1.68E+00
1.69E+00
ene: 1.69E+00 1.73E+00 1.75E+00 1.80E+00 1.84E+00 1.87E+00 1.92E+00
1.93E+00
ene: 1.95E+00 2.06E+00 2.07E+00 2.09E+00 2.11E+00 2.16E+00 2.17E+00
2.18E+00
ene: 2.21E+00 2.21E+00 2.26E+00 2.30E+00 2.31E+00 2.36E+00 2.37E+00
2.41E+00
ene: 2.42E+00 2.44E+00 2.47E+00 2.51E+00 2.53E+00 2.57E+00 2.60E+00
2.62E+00
ene: 2.63E+00 2.65E+00 2.68E+00 2.68E+00 2.73E+00 2.73E+00 2.79E+00
2.84E+00
ene: 2.88E+00 2.89E+00 2.94E+00 2.96E+00 3.00E+00 3.01E+00 3.04E+00
3.09E+00
ene: 3.10E+00 3.13E+00 3.15E+00 3.16E+00 3.18E+00 3.26E+00 3.26E+00
3.28E+00
ene: 3.29E+00 3.32E+00 3.33E+00 3.34E+00 3.36E+00 3.38E+00 3.40E+00
3.41E+00
ene: 3.46E+00 3.48E+00 3.54E+00 3.55E+00 3.58E+00 3.61E+00 3.65E+00
3.66E+00
ene: 3.67E+00 3.68E+00 3.69E+00 3.74E+00 3.76E+00 3.77E+00 3.78E+00
3.80E+00
ene: 3.82E+00 3.87E+00 3.88E+00 3.90E+00 3.92E+00 3.94E+00 3.96E+00
3.98E+00
ene: 4.01E+00 4.04E+00 4.07E+00 4.10E+00 4.13E+00 4.16E+00
eigenvalues (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.9148E-01 -6.8526E-01 -2.9673E-01 -2.9306E-01 -2.6783E-01 -2.6581E-01
-2.6319E-01 -2.6212E-01 -2.3401E-01 -2.3356E-01 -2.3073E-01 -2.2618E-01
-1.9514E-01 -1.8348E-01 -1.2973E-01 -1.2025E-01 -1.0087E-01 -9.8132E-02
1.2907E-01 1.6487E-01 2.5996E-01 2.6663E-01 3.4786E-01 3.9000E-01
4.5010E-01 4.5994E-01 5.0985E-01 5.9921E-01 7.4933E-01 7.6682E-01
7.7201E-01 8.4241E-01 8.9406E-01 9.3281E-01 9.6155E-01 9.8202E-01
1.0603E+00 1.0801E+00 1.1253E+00 1.1519E+00 1.1602E+00 1.2029E+00
1.2497E+00 1.2979E+00 1.3492E+00 1.3513E+00 1.3973E+00 1.4151E+00
1.4603E+00 1.4952E+00 1.5342E+00 1.5358E+00 1.5710E+00 1.6265E+00
1.6825E+00 1.6890E+00 1.6915E+00 1.7266E+00 1.7522E+00 1.7983E+00
1.8445E+00 1.8705E+00 1.9207E+00 1.9266E+00 1.9531E+00 2.0557E+00
2.0675E+00 2.0864E+00 2.1112E+00 2.1583E+00 2.1651E+00 2.1824E+00
2.2086E+00 2.2100E+00 2.2588E+00 2.2971E+00 2.3062E+00 2.3619E+00
2.3691E+00 2.4094E+00 2.4248E+00 2.4354E+00 2.4711E+00 2.5083E+00
2.5326E+00 2.5700E+00 2.5974E+00 2.6241E+00 2.6313E+00 2.6515E+00
2.6776E+00 2.6828E+00 2.7263E+00 2.7276E+00 2.7920E+00 2.8400E+00
2.8777E+00 2.8926E+00 2.9407E+00 2.9643E+00 2.9975E+00 3.0104E+00
3.0420E+00 3.0874E+00 3.1004E+00 3.1265E+00 3.1504E+00 3.1565E+00
3.1838E+00 3.2588E+00 3.2646E+00 3.2808E+00 3.2853E+00 3.3185E+00
3.3315E+00 3.3445E+00 3.3632E+00 3.3763E+00 3.3951E+00 3.4132E+00
3.4636E+00 3.4805E+00 3.5389E+00 3.5488E+00 3.5830E+00 3.6147E+00
3.6490E+00 3.6592E+00 3.6733E+00 3.6818E+00 3.6941E+00 3.7421E+00
3.7555E+00 3.7654E+00 3.7834E+00 3.7983E+00 3.8154E+00 3.8659E+00
3.8848E+00 3.8957E+00 3.9170E+00 3.9379E+00 3.9619E+00 3.9780E+00
4.0116E+00 4.0375E+00 4.0687E+00 4.1019E+00 4.1264E+00 4.1591E+00
mean kinetic energy (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
6.5449E-01 6.9016E-01 2.6102E+00 2.5974E+00 3.9780E+00 3.7319E+00
3.9036E+00 3.9454E+00 4.7924E+00 4.9042E+00 4.9287E+00 4.8228E+00
3.7678E+00 3.5590E+00 2.8984E+00 2.9194E+00 3.0749E+00 3.0918E+00
1.0557E+00 1.1782E+00 1.6157E+00 1.6365E+00 1.3385E+00 1.1590E+00
1.3321E+00 1.5363E+00 1.2340E+00 1.3864E+00 1.5460E+00 1.5411E+00
1.5889E+00 1.5406E+00 1.5786E+00 1.5401E+00 1.7625E+00 1.8705E+00
1.6948E+00 1.5912E+00 1.8788E+00 1.7450E+00 1.7196E+00 1.7063E+00
1.8682E+00 1.8456E+00 2.1158E+00 1.9009E+00 2.0110E+00 2.2519E+00
1.9781E+00 2.0790E+00 2.1882E+00 2.1774E+00 2.0889E+00 2.5638E+00
2.2870E+00 2.4034E+00 2.4820E+00 2.4081E+00 2.5454E+00 2.3681E+00
2.5016E+00 2.5545E+00 2.5027E+00 2.5806E+00 2.6603E+00 2.6712E+00
2.5879E+00 2.7391E+00 2.5758E+00 2.6687E+00 2.6407E+00 2.8066E+00
2.7396E+00 2.7240E+00 2.8267E+00 3.0432E+00 2.8110E+00 2.8066E+00
2.9483E+00 2.9062E+00 2.9245E+00 3.0259E+00 3.0124E+00 2.9946E+00
3.0414E+00 3.1985E+00 3.1543E+00 3.1991E+00 3.2925E+00 3.1557E+00
3.2552E+00 3.2308E+00 3.2685E+00 3.2563E+00 3.4401E+00 3.4666E+00
3.4644E+00 3.4983E+00 3.4858E+00 3.5321E+00 3.6046E+00 3.5821E+00
3.6631E+00 3.5862E+00 3.5869E+00 3.7126E+00 3.6877E+00 3.7624E+00
3.7753E+00 3.8264E+00 3.8036E+00 3.8935E+00 3.8231E+00 3.7746E+00
3.8750E+00 3.9057E+00 3.8047E+00 3.9249E+00 3.9162E+00 3.9613E+00
3.9021E+00 4.1001E+00 4.0439E+00 4.0208E+00 4.0618E+00 4.1148E+00
4.1036E+00 4.1176E+00 4.1868E+00 4.1578E+00 4.2032E+00 4.2164E+00
4.2114E+00 4.2336E+00 4.2733E+00 4.3204E+00 4.3182E+00 4.3605E+00
4.3286E+00 4.3904E+00 4.4184E+00 4.4838E+00 4.4140E+00 4.4697E+00
4.5132E+00 4.5771E+00 4.6479E+00 4.5964E+00 4.6182E+00 4.6628E+00
mean non-local energy (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
9.0645E-01 9.1823E-01 -2.1649E+00 -2.1343E+00 -3.8103E+00 -3.5064E+00
-3.7276E+00 -3.7755E+00 -5.0725E+00 -5.2209E+00 -5.2433E+00 -5.0811E+00
-3.3863E+00 -3.0250E+00 -1.5923E+00 -1.4660E+00 -1.5115E+00 -1.5056E+00
1.0842E-01 -2.0208E-02 -1.1498E-01 -1.6699E-01 -2.2827E-01 -2.5291E-01
-1.4022E-01 -1.0233E-01 -1.1274E-01 -1.5507E-01 -3.6178E-01 -1.4614E-02
-1.4082E-01 -3.1189E-01 -2.2288E-02 -5.0149E-02 -1.0677E-01 -1.4923E-01
-6.3342E-02 -6.7161E-02 -1.8195E-01 -1.7432E-01 -1.2113E-01 -8.2116E-02
-1.6042E-01 -6.2251E-02 -3.2186E-01 -1.4314E-01 -1.6258E-01 -1.9915E-01
-8.1707E-02 -1.0276E-01 -1.6192E-01 -1.9556E-01 -2.4403E-02 -2.6045E-01
-1.3004E-01 -1.2740E-01 -1.6911E-01 -2.1802E-01 -6.7352E-02 -9.0293E-02
6.6566E-02 3.0350E-02 -1.1189E-01 -1.7478E-02 -1.0761E-02 1.4210E-01
-5.0252E-02 3.0421E-02 -2.8906E-02 2.8406E-02 -3.0220E-02 -6.7055E-02
-2.9097E-02 -3.3499E-02 -1.0364E-01 -6.1233E-02 -3.7535E-02 -2.3034E-02
-1.7509E-02 -3.5967E-02 -1.2358E-02 -7.5360E-02 -8.0952E-02 -4.0968E-02
-3.1924E-02 -9.5945E-02 -8.1681E-02 -5.1666E-02 -6.5663E-02 -5.8136E-02
-8.0199E-02 -1.0638E-01 -1.5702E-02 -5.0678E-02 -5.6270E-02 -1.1243E-01
-4.3071E-02 -4.5291E-03 -2.1445E-02 3.0436E-03 -1.4146E-02 4.3139E-03
-1.0050E-02 -5.3055E-03 -1.3488E-03 4.4561E-03 -2.7722E-02 -4.4349E-02
2.3999E-02 -1.7365E-02 6.3236E-02 -2.7679E-02 -7.8793E-03 1.5738E-03
-4.5222E-02 4.3199E-02 -1.2219E-02 9.0950E-02 -7.5137E-02 6.2175E-02
6.4575E-04 8.1997E-02 -2.2783E-02 -4.6463E-02 1.6048E-02 -4.6107E-02
3.7126E-02 1.8762E-02 -8.8651E-03 -7.5588E-03 -4.2226E-02 -9.2359E-03
-1.0056E-02 2.4265E-03 -1.0383E-02 -3.4191E-02 1.2645E-02 -2.2604E-02
-1.9269E-02 1.6714E-02 -6.9604E-03 -1.5062E-02 -1.1877E-02 -1.1944E-02
-3.0613E-02 1.7935E-02 -2.0646E-02 9.6117E-02 -2.2536E-02 4.1636E-02
Non-SCF iterations; k pt # 12 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.64E+00 2.09E+00 2.04E+00 2.30E+00 1.89E+00 2.11E+00 1.91E+00
2.12E+00
res: 2.00E+00 1.87E+00 1.99E+00 2.18E+00 1.60E+00 1.91E+00 2.22E+00
1.93E+00
res: 1.61E+00 2.14E+00 1.83E+00 1.84E+00 1.92E+00 2.08E+00 2.29E+00
1.93E+00
res: 1.99E+00 2.28E+00 2.22E+00 1.96E+00 2.28E+00 1.96E+00 1.89E+00
2.09E+00
res: 1.92E+00 1.80E+00 1.71E+00 1.73E+00 1.99E+00 1.99E+00 2.10E+00
2.04E+00
res: 1.88E+00 1.69E+00 1.88E+00 1.91E+00 1.82E+00 1.70E+00 1.82E+00
1.68E+00
res: 2.09E+00 1.70E+00 1.79E+00 2.14E+00 1.97E+00 1.68E+00 1.85E+00
1.82E+00
res: 1.84E+00 1.81E+00 1.91E+00 1.72E+00 1.80E+00 1.94E+00 1.57E+00
1.83E+00
res: 1.84E+00 1.94E+00 1.93E+00 1.63E+00 1.67E+00 1.76E+00 1.77E+00
1.42E+00
res: 1.88E+00 1.62E+00 1.85E+00 1.71E+00 1.62E+00 1.52E+00 1.51E+00
1.55E+00
res: 1.81E+00 1.53E+00 1.30E+00 1.52E+00 1.61E+00 1.84E+00 1.65E+00
1.59E+00
res: 1.63E+00 1.40E+00 1.42E+00 1.60E+00 1.45E+00 1.45E+00 1.89E+00
1.64E+00
res: 1.77E+00 1.33E+00 1.72E+00 1.86E+00 1.56E+00 1.36E+00 1.71E+00
1.37E+00
res: 1.85E+00 1.45E+00 1.60E+00 1.51E+00 1.48E+00 1.66E+00 1.56E+00
1.60E+00
res: 1.50E+00 1.77E+00 1.57E+00 1.58E+00 1.45E+00 1.57E+00 1.29E+00
1.51E+00
res: 1.63E+00 1.42E+00 1.71E+00 1.54E+00 1.54E+00 1.38E+00 1.82E+00
1.35E+00
res: 1.54E+00 1.46E+00 1.31E+00 1.31E+00 1.43E+00 1.39E+00 1.38E+00
1.34E+00
res: 1.23E+00 1.45E+00 1.34E+00 1.14E+00 1.64E+00 1.21E+00 1.42E+00
1.52E+00
res: 1.10E+00 1.40E+00 1.81E+00 1.56E+00 1.18E+00 1.36E+00
ene: -6.46E-01 -6.00E-01 -2.06E-01 -1.88E-01 -1.68E-01 -1.55E-01 -1.37E-01
-1.18E-01
ene: -9.61E-02 -7.13E-02 -3.83E-02 -1.48E-02 1.56E-02 3.19E-02 5.29E-02
1.05E-01
ene: 1.22E-01 1.43E-01 1.86E-01 2.09E-01 3.65E-01 4.70E-01 4.92E-01
5.27E-01
ene: 5.35E-01 5.70E-01 6.03E-01 7.11E-01 7.29E-01 7.45E-01 7.52E-01
7.76E-01
ene: 7.91E-01 8.64E-01 9.76E-01 1.02E+00 1.06E+00 1.10E+00 1.14E+00
1.18E+00
ene: 1.20E+00 1.23E+00 1.31E+00 1.32E+00 1.34E+00 1.42E+00 1.44E+00
1.56E+00
ene: 1.61E+00 1.64E+00 1.67E+00 1.76E+00 1.80E+00 1.84E+00 1.89E+00
1.90E+00
ene: 1.92E+00 1.95E+00 1.96E+00 1.99E+00 2.02E+00 2.04E+00 2.05E+00
2.09E+00
ene: 2.12E+00 2.14E+00 2.16E+00 2.17E+00 2.18E+00 2.21E+00 2.23E+00
2.29E+00
ene: 2.31E+00 2.31E+00 2.36E+00 2.40E+00 2.41E+00 2.47E+00 2.47E+00
2.49E+00
ene: 2.52E+00 2.53E+00 2.54E+00 2.55E+00 2.57E+00 2.59E+00 2.60E+00
2.63E+00
ene: 2.65E+00 2.66E+00 2.69E+00 2.70E+00 2.72E+00 2.74E+00 2.75E+00
2.77E+00
ene: 2.80E+00 2.81E+00 2.82E+00 2.86E+00 2.87E+00 2.98E+00 3.00E+00
3.02E+00
ene: 3.07E+00 3.10E+00 3.13E+00 3.16E+00 3.18E+00 3.23E+00 3.27E+00
3.31E+00
ene: 3.33E+00 3.33E+00 3.35E+00 3.39E+00 3.40E+00 3.44E+00 3.45E+00
3.53E+00
ene: 3.54E+00 3.59E+00 3.62E+00 3.64E+00 3.67E+00 3.67E+00 3.71E+00
3.72E+00
ene: 3.75E+00 3.78E+00 3.81E+00 3.83E+00 3.85E+00 3.92E+00 3.95E+00
3.99E+00
ene: 4.04E+00 4.09E+00 4.14E+00 4.20E+00 4.28E+00 4.34E+00 4.35E+00
4.42E+00
ene: 4.48E+00 4.52E+00 4.57E+00 4.63E+00 4.71E+00 4.81E+00
res: 1.58E-02 2.59E-02 1.25E-02 1.52E-02 1.80E-02 1.95E-02 2.83E-02
2.44E-02
res: 2.97E-02 3.12E-02 4.13E-02 4.97E-02 4.86E-02 2.81E-02 3.56E-02
3.88E-02
res: 5.42E-02 6.01E-02 6.14E-02 2.94E-02 3.11E-02 1.19E-02 1.86E-02
1.46E-02
res: 2.11E-02 2.92E-02 1.04E-02 1.60E-02 1.67E-02 1.55E-02 1.88E-02
2.04E-02
res: 2.80E-02 1.77E-02 1.56E-02 2.82E-02 1.82E-02 1.63E-02 2.05E-02
3.14E-02
res: 2.07E-02 3.14E-02 1.53E-02 1.67E-02 2.36E-02 2.03E-02 2.94E-02
1.70E-02
res: 1.59E-02 2.06E-02 2.56E-02 2.27E-02 1.66E-02 1.53E-02 1.57E-02
1.43E-02
res: 2.27E-02 1.97E-02 2.10E-02 2.85E-02 1.51E-02 2.28E-02 2.14E-02
1.57E-02
res: 1.38E-02 1.63E-02 1.54E-02 2.27E-02 2.40E-02 1.78E-02 2.60E-02
1.40E-02
res: 2.17E-02 2.35E-02 1.63E-02 2.40E-02 2.26E-02 1.39E-02 1.91E-02
2.21E-02
res: 9.46E-02 1.44E-02 1.30E-02 1.44E-02 2.05E-02 2.43E-02 2.81E-02
2.70E-02
res: 1.85E-02 1.66E-02 2.02E-02 1.64E-02 3.53E-02 3.03E-02 2.49E-02
3.06E-02
res: 3.83E-02 3.97E-02 4.58E-02 5.32E-02 2.74E-02 3.08E-02 3.19E-02
3.71E-02
res: 2.21E-02 3.58E-02 2.64E-02 2.65E-02 4.00E-02 2.95E-02 4.13E-02
2.98E-02
res: 2.95E-02 2.68E-02 4.05E-02 4.19E-02 6.92E-02 5.63E-02 6.80E-02
3.79E-02
res: 4.15E-02 5.96E-02 4.71E-02 4.66E-02 3.54E-02 4.36E-02 4.13E-02
5.14E-02
res: 6.33E-02 7.66E-02 9.95E-02 9.67E-02 8.95E-02 7.35E-02 9.91E-02
5.87E-02
res: 8.39E-02 6.45E-02 8.80E-02 8.65E-02 8.70E-02 9.81E-02 9.52E-02
9.05E-02
res: 1.29E-01 1.13E-01 1.05E-01 8.93E-02 1.27E-01 1.50E-01
ene: -7.21E-01 -6.88E-01 -2.82E-01 -2.82E-01 -2.78E-01 -2.75E-01 -2.75E-01
-2.73E-01
ene: -2.38E-01 -2.38E-01 -2.30E-01 -2.29E-01 -2.17E-01 -8.75E-02 -8.71E-02
-6.01E-02
ene: -5.66E-02 -5.55E-02 -2.75E-02 1.33E-01 2.49E-01 4.19E-01 4.20E-01
4.63E-01
ene: 4.67E-01 4.68E-01 5.57E-01 6.47E-01 6.48E-01 6.78E-01 6.97E-01
6.98E-01
ene: 7.07E-01 7.92E-01 9.17E-01 9.17E-01 9.91E-01 1.03E+00 1.07E+00
1.07E+00
ene: 1.13E+00 1.13E+00 1.26E+00 1.26E+00 1.26E+00 1.35E+00 1.35E+00
1.51E+00
ene: 1.55E+00 1.56E+00 1.59E+00 1.69E+00 1.74E+00 1.78E+00 1.82E+00
1.83E+00
ene: 1.85E+00 1.88E+00 1.90E+00 1.90E+00 1.94E+00 1.98E+00 1.98E+00
2.03E+00
ene: 2.08E+00 2.08E+00 2.09E+00 2.11E+00 2.11E+00 2.16E+00 2.16E+00
2.24E+00
ene: 2.24E+00 2.24E+00 2.32E+00 2.32E+00 2.35E+00 2.41E+00 2.41E+00
2.42E+00
ene: 2.48E+00 2.49E+00 2.50E+00 2.50E+00 2.50E+00 2.51E+00 2.53E+00
2.57E+00
ene: 2.58E+00 2.61E+00 2.62E+00 2.65E+00 2.65E+00 2.67E+00 2.67E+00
2.68E+00
ene: 2.70E+00 2.74E+00 2.74E+00 2.75E+00 2.81E+00 2.91E+00 2.92E+00
2.92E+00
ene: 3.01E+00 3.01E+00 3.06E+00 3.07E+00 3.10E+00 3.16E+00 3.17E+00
3.24E+00
ene: 3.24E+00 3.25E+00 3.26E+00 3.26E+00 3.30E+00 3.32E+00 3.32E+00
3.44E+00
ene: 3.44E+00 3.45E+00 3.49E+00 3.55E+00 3.55E+00 3.58E+00 3.59E+00
3.60E+00
ene: 3.60E+00 3.61E+00 3.64E+00 3.65E+00 3.65E+00 3.66E+00 3.73E+00
3.73E+00
ene: 3.83E+00 3.84E+00 3.86E+00 3.87E+00 3.89E+00 3.98E+00 4.03E+00
4.04E+00
ene: 4.12E+00 4.13E+00 4.14E+00 4.16E+00 4.28E+00 4.30E+00
res: 1.37E-02 1.44E-02 1.34E-02 1.72E-02 1.72E-02 1.23E-02 2.12E-02
2.98E-02
res: 1.76E-02 2.05E-02 1.67E-02 2.68E-02 2.09E-02 1.59E-02 1.91E-02
1.34E-02
res: 1.34E-02 1.89E-02 6.75E-03 7.57E-03 1.13E-02 6.25E-03 9.59E-03
6.85E-03
res: 6.23E-03 9.13E-03 4.40E-03 7.27E-03 1.12E-02 6.09E-03 4.73E-03
6.25E-03
res: 8.57E-03 5.68E-03 5.75E-03 9.63E-03 6.95E-03 7.20E-03 6.15E-03
1.61E-02
res: 6.48E-03 1.15E-02 5.68E-03 8.06E-03 9.26E-03 5.67E-03 8.62E-03
6.30E-03
res: 5.19E-03 9.92E-03 1.04E-02 7.97E-03 7.22E-03 5.32E-03 8.71E-03
1.03E-02
res: 8.85E-03 1.10E-02 6.61E-03 1.35E-02 1.02E-02 5.96E-03 9.48E-03
6.48E-03
res: 6.80E-03 8.34E-03 1.04E-02 4.85E-03 8.67E-03 6.06E-03 1.08E-02
5.59E-03
res: 8.89E-03 9.56E-03 6.11E-03 1.24E-02 9.00E-03 9.35E-03 1.15E-02
9.85E-03
res: 1.19E-02 2.60E-02 9.36E-03 1.10E-02 1.05E-02 3.64E-02 2.86E-02
9.99E-03
res: 1.56E-02 9.02E-03 9.91E-03 8.93E-03 1.12E-02 1.26E-02 1.20E-02
2.14E-02
res: 1.56E-02 1.18E-02 1.07E-02 1.57E-02 9.64E-03 1.64E-02 1.30E-02
1.73E-02
res: 1.30E-02 1.52E-02 1.28E-02 2.50E-02 1.28E-02 1.70E-02 2.46E-02
1.73E-02
res: 2.12E-02 2.16E-02 2.70E-02 3.45E-02 1.67E-02 2.44E-02 2.56E-02
2.06E-02
res: 2.53E-02 3.30E-02 2.83E-02 2.31E-02 3.42E-02 2.51E-02 3.50E-02
2.55E-02
res: 3.32E-02 3.24E-02 3.21E-02 4.05E-02 3.07E-02 4.13E-02 3.87E-02
4.41E-02
res: 3.46E-02 4.43E-02 3.33E-02 4.30E-02 5.29E-02 4.69E-02 4.66E-02
5.70E-02
res: 4.79E-02 6.16E-02 6.07E-02 7.19E-02 5.04E-02 4.84E-02
ene: -7.21E-01 -6.88E-01 -2.82E-01 -2.82E-01 -2.78E-01 -2.75E-01 -2.75E-01
-2.73E-01
ene: -2.38E-01 -2.38E-01 -2.30E-01 -2.29E-01 -2.17E-01 -8.75E-02 -8.71E-02
-6.01E-02
ene: -5.66E-02 -5.55E-02 -2.75E-02 1.33E-01 2.49E-01 4.19E-01 4.20E-01
4.63E-01
ene: 4.67E-01 4.68E-01 5.57E-01 6.47E-01 6.48E-01 6.78E-01 6.97E-01
6.98E-01
ene: 7.07E-01 7.92E-01 9.17E-01 9.17E-01 9.91E-01 1.03E+00 1.07E+00
1.07E+00
ene: 1.13E+00 1.13E+00 1.26E+00 1.26E+00 1.26E+00 1.35E+00 1.35E+00
1.51E+00
ene: 1.55E+00 1.56E+00 1.59E+00 1.69E+00 1.74E+00 1.78E+00 1.82E+00
1.83E+00
ene: 1.85E+00 1.88E+00 1.90E+00 1.90E+00 1.94E+00 1.98E+00 1.98E+00
2.03E+00
ene: 2.08E+00 2.08E+00 2.09E+00 2.11E+00 2.11E+00 2.16E+00 2.16E+00
2.24E+00
ene: 2.24E+00 2.24E+00 2.32E+00 2.32E+00 2.35E+00 2.41E+00 2.41E+00
2.42E+00
ene: 2.48E+00 2.49E+00 2.50E+00 2.50E+00 2.50E+00 2.51E+00 2.53E+00
2.57E+00
ene: 2.58E+00 2.61E+00 2.62E+00 2.65E+00 2.65E+00 2.67E+00 2.67E+00
2.68E+00
ene: 2.70E+00 2.74E+00 2.74E+00 2.75E+00 2.81E+00 2.91E+00 2.92E+00
2.92E+00
ene: 3.01E+00 3.01E+00 3.06E+00 3.07E+00 3.10E+00 3.16E+00 3.17E+00
3.24E+00
ene: 3.24E+00 3.25E+00 3.26E+00 3.26E+00 3.30E+00 3.32E+00 3.32E+00
3.44E+00
ene: 3.44E+00 3.45E+00 3.49E+00 3.55E+00 3.55E+00 3.58E+00 3.59E+00
3.60E+00
ene: 3.60E+00 3.61E+00 3.64E+00 3.65E+00 3.65E+00 3.66E+00 3.73E+00
3.73E+00
ene: 3.83E+00 3.84E+00 3.86E+00 3.87E+00 3.89E+00 3.98E+00 4.03E+00
4.04E+00
ene: 4.12E+00 4.13E+00 4.14E+00 4.16E+00 4.28E+00 4.30E+00
eigenvalues (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.2121E-01 -6.8849E-01 -2.8241E-01 -2.8186E-01 -2.7800E-01 -2.7530E-01
-2.7477E-01 -2.7311E-01 -2.3844E-01 -2.3789E-01 -2.3026E-01 -2.2887E-01
-2.1668E-01 -8.7537E-02 -8.7077E-02 -6.0067E-02 -5.6615E-02 -5.5521E-02
-2.7494E-02 1.3317E-01 2.4901E-01 4.1899E-01 4.1962E-01 4.6303E-01
4.6731E-01 4.6782E-01 5.5717E-01 6.4672E-01 6.4755E-01 6.7784E-01
6.9749E-01 6.9772E-01 7.0700E-01 7.9187E-01 9.1655E-01 9.1728E-01
9.9111E-01 1.0342E+00 1.0666E+00 1.0685E+00 1.1270E+00 1.1280E+00
1.2568E+00 1.2573E+00 1.2593E+00 1.3529E+00 1.3536E+00 1.5088E+00
1.5547E+00 1.5556E+00 1.5850E+00 1.6853E+00 1.7366E+00 1.7805E+00
1.8250E+00 1.8254E+00 1.8519E+00 1.8798E+00 1.8955E+00 1.8970E+00
1.9389E+00 1.9791E+00 1.9799E+00 2.0321E+00 2.0784E+00 2.0787E+00
2.0861E+00 2.1120E+00 2.1129E+00 2.1598E+00 2.1607E+00 2.2400E+00
2.2407E+00 2.2424E+00 2.3165E+00 2.3181E+00 2.3465E+00 2.4109E+00
2.4119E+00 2.4197E+00 2.4818E+00 2.4926E+00 2.5021E+00 2.5035E+00
2.5043E+00 2.5116E+00 2.5267E+00 2.5663E+00 2.5831E+00 2.6054E+00
2.6154E+00 2.6460E+00 2.6466E+00 2.6662E+00 2.6748E+00 2.6771E+00
2.6961E+00 2.7368E+00 2.7446E+00 2.7459E+00 2.8073E+00 2.9077E+00
2.9165E+00 2.9179E+00 3.0060E+00 3.0069E+00 3.0620E+00 3.0659E+00
3.1012E+00 3.1642E+00 3.1668E+00 3.2395E+00 3.2415E+00 3.2502E+00
3.2585E+00 3.2625E+00 3.2971E+00 3.3151E+00 3.3221E+00 3.4390E+00
3.4416E+00 3.4471E+00 3.4922E+00 3.5489E+00 3.5540E+00 3.5840E+00
3.5910E+00 3.5970E+00 3.6012E+00 3.6061E+00 3.6444E+00 3.6488E+00
3.6543E+00 3.6621E+00 3.7271E+00 3.7340E+00 3.8344E+00 3.8426E+00
3.8616E+00 3.8678E+00 3.8890E+00 3.9777E+00 4.0282E+00 4.0386E+00
4.1168E+00 4.1350E+00 4.1433E+00 4.1580E+00 4.2791E+00 4.3029E+00
mean kinetic energy (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
4.9514E-01 6.7377E-01 3.8798E+00 3.8739E+00 3.9504E+00 2.2762E+00
3.7668E+00 3.1131E+00 4.8208E+00 4.8224E+00 4.9647E+00 4.9507E+00
4.6870E+00 3.1908E+00 3.1896E+00 3.3369E+00 3.5008E+00 3.4880E+00
6.0716E-01 6.7661E-01 2.0627E+00 9.1044E-01 9.1151E-01 8.7052E-01
1.1387E+00 1.1388E+00 1.0240E+00 1.5037E+00 1.5030E+00 1.0746E+00
1.2784E+00 1.2795E+00 1.0003E+00 1.2259E+00 2.2593E+00 2.2608E+00
1.5574E+00 2.1030E+00 2.5090E+00 2.5133E+00 1.6714E+00 1.6708E+00
1.7174E+00 1.7152E+00 1.5733E+00 2.0888E+00 2.0872E+00 1.9150E+00
2.8199E+00 2.8230E+00 2.5832E+00 2.3133E+00 2.1647E+00 2.3527E+00
2.5611E+00 2.5611E+00 2.4397E+00 2.3638E+00 2.5754E+00 2.5714E+00
2.7314E+00 2.5468E+00 2.5481E+00 2.3638E+00 2.5276E+00 2.5250E+00
2.8252E+00 2.6935E+00 2.6951E+00 2.7944E+00 2.7939E+00 2.6697E+00
2.6686E+00 2.8283E+00 2.7804E+00 2.7825E+00 2.6531E+00 3.0093E+00
3.0051E+00 2.8771E+00 2.9704E+00 2.9955E+00 3.0548E+00 3.0546E+00
3.0384E+00 3.0292E+00 2.9645E+00 2.9895E+00 3.0086E+00 3.0017E+00
2.9755E+00 3.1096E+00 3.1098E+00 3.4124E+00 3.0631E+00 3.0669E+00
3.1397E+00 3.1337E+00 3.3122E+00 3.3083E+00 3.2597E+00 3.1124E+00
3.6205E+00 3.6145E+00 3.2989E+00 3.2944E+00 3.7149E+00 3.7219E+00
3.3076E+00 3.8379E+00 3.8296E+00 3.8624E+00 3.8779E+00 3.9439E+00
4.2486E+00 4.2137E+00 3.7413E+00 3.7374E+00 3.7717E+00 3.9540E+00
3.9646E+00 3.9569E+00 4.1385E+00 4.0475E+00 4.0475E+00 4.1910E+00
4.1738E+00 4.1180E+00 4.0711E+00 4.3023E+00 4.0526E+00 4.0614E+00
4.1813E+00 4.1755E+00 4.2001E+00 4.1832E+00 4.3196E+00 4.3275E+00
4.2120E+00 4.2799E+00 4.3655E+00 4.6502E+00 5.0831E+00 5.0729E+00
5.0803E+00 4.6785E+00 4.6583E+00 4.8826E+00 4.8417E+00 4.9921E+00
mean non-local energy (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
8.5022E-01 9.0782E-01 -3.7007E+00 -3.6958E+00 -3.7985E+00 -1.6283E+00
-3.5448E+00 -2.7065E+00 -5.1389E+00 -5.1382E+00 -5.2892E+00 -5.2721E+00
-4.7635E+00 -1.5510E+00 -1.5692E+00 -1.4997E+00 -1.7035E+00 -1.6897E+00
4.5261E-01 2.2450E-01 -1.1791E-01 -1.0786E-01 -1.0775E-01 2.3779E-03
-4.5532E-02 -4.5477E-02 -2.0414E-01 -5.2179E-01 -5.2172E-01 -1.2964E-01
-3.1561E-01 -3.1602E-01 -7.0661E-02 -1.2687E-02 -3.7239E-01 -3.7291E-01
2.3100E-01 -8.0696E-02 -3.3961E-01 -3.4271E-01 -4.7493E-02 -4.6833E-02
-1.0241E-01 -9.7589E-02 9.8377E-02 -8.0570E-02 -7.9342E-02 3.6803E-03
-4.5677E-01 -4.5631E-01 -1.5161E-01 -3.3717E-01 3.5432E-05 2.6779E-01
-2.0371E-01 -2.0544E-01 3.6622E-01 1.6701E-04 -5.7009E-02 -5.7279E-02
3.1272E-02 1.2970E-03 8.9533E-04 1.0760E-04 -2.7731E-02 -2.8038E-02
2.9183E-01 -8.2689E-02 -8.2268E-02 -1.3762E-01 -1.3678E-01 -7.6396E-03
-6.8444E-03 -5.8589E-02 -7.8809E-02 -7.9464E-02 9.5551E-02 -7.4695E-02
-7.2448E-02 9.4621E-02 -4.1001E-02 -3.4365E-02 -2.1124E-02 -2.1938E-02
-1.9397E-02 -2.1297E-02 -4.3740E-03 4.2582E-05 -3.0429E-02 1.5307E-01
5.3618E-04 -8.1554E-03 -8.0742E-03 -4.4367E-02 -6.6487E-04 9.9704E-04
-1.6276E-02 2.8797E-02 -2.0491E-01 -1.9971E-01 -4.2582E-02 -1.1653E-02
-7.1329E-02 -7.2822E-02 5.2544E-02 5.6098E-02 -3.2028E-01 -3.2142E-01
1.1517E-01 -1.0027E-01 -1.0759E-01 -5.2965E-02 -6.1649E-02 -2.6947E-01
-2.5871E-01 -2.5643E-01 3.2232E-01 3.2360E-02 -2.7221E-02 4.0954E-02
1.0000E-01 -1.8785E-02 -5.3417E-03 -1.9182E-02 -1.9903E-02 -1.3727E-02
-1.3229E-02 -3.0445E-02 -2.6577E-02 -1.0989E-02 4.1818E-05 -1.0733E-04
-6.8803E-03 -1.0581E-02 -2.3221E-02 -2.5348E-02 -1.2065E-01 -1.0399E-01
6.8045E-02 4.6374E-02 2.4125E-02 -1.2008E-01 -1.4961E-01 -1.2995E-01
-2.9649E-02 6.5138E-02 7.2376E-02 2.0032E-02 -6.9544E-02 -1.8937E-02
Non-SCF iterations; k pt # 13 k= -0.25000 0.00000 -0.25000 band
residuals:
res: 1.67E+00 1.95E+00 1.95E+00 2.06E+00 1.69E+00 1.98E+00 1.92E+00
1.93E+00
res: 1.97E+00 1.84E+00 2.05E+00 2.46E+00 1.97E+00 2.27E+00 2.08E+00
2.18E+00
res: 2.01E+00 1.94E+00 1.94E+00 1.90E+00 1.98E+00 1.91E+00 2.32E+00
1.94E+00
res: 2.04E+00 1.88E+00 1.84E+00 1.85E+00 2.20E+00 2.08E+00 2.18E+00
2.07E+00
res: 1.93E+00 1.70E+00 1.83E+00 1.99E+00 2.05E+00 1.94E+00 2.17E+00
2.10E+00
res: 1.97E+00 1.81E+00 1.80E+00 2.23E+00 1.89E+00 1.76E+00 1.81E+00
1.87E+00
res: 2.15E+00 1.82E+00 1.74E+00 1.95E+00 1.77E+00 1.71E+00 1.81E+00
1.89E+00
res: 1.91E+00 1.79E+00 1.67E+00 1.83E+00 1.66E+00 1.79E+00 1.59E+00
1.91E+00
res: 1.83E+00 1.80E+00 1.78E+00 1.62E+00 1.88E+00 1.63E+00 1.63E+00
1.99E+00
res: 1.78E+00 1.62E+00 1.57E+00 1.78E+00 1.80E+00 1.62E+00 1.81E+00
1.41E+00
res: 1.71E+00 1.69E+00 1.72E+00 1.75E+00 1.79E+00 1.48E+00 1.97E+00
1.48E+00
res: 1.44E+00 1.65E+00 1.63E+00 1.67E+00 1.85E+00 1.63E+00 1.77E+00
1.58E+00
res: 1.77E+00 1.61E+00 1.75E+00 1.74E+00 1.59E+00 1.33E+00 1.80E+00
1.68E+00
res: 1.44E+00 1.56E+00 1.66E+00 1.79E+00 1.62E+00 1.29E+00 1.34E+00
1.51E+00
res: 1.64E+00 1.77E+00 1.35E+00 1.36E+00 1.54E+00 1.39E+00 1.32E+00
1.53E+00
res: 1.49E+00 1.52E+00 1.58E+00 1.34E+00 1.34E+00 1.57E+00 1.58E+00
1.46E+00
res: 1.27E+00 1.55E+00 1.45E+00 1.40E+00 1.29E+00 1.51E+00 1.51E+00
1.30E+00
res: 1.42E+00 1.11E+00 1.10E+00 1.10E+00 1.44E+00 1.32E+00 1.33E+00
1.50E+00
res: 1.26E+00 1.27E+00 1.19E+00 1.43E+00 1.35E+00 1.30E+00
ene: -6.42E-01 -6.05E-01 -2.22E-01 -1.77E-01 -1.70E-01 -1.53E-01 -1.39E-01
-1.22E-01
ene: -1.09E-01 -7.51E-02 -6.58E-02 -3.99E-02 -2.78E-02 7.60E-03 1.58E-02
6.21E-02
ene: 1.08E-01 1.22E-01 1.72E-01 2.50E-01 3.41E-01 3.71E-01 4.52E-01
4.81E-01
ene: 5.26E-01 5.49E-01 6.14E-01 7.08E-01 7.29E-01 8.39E-01 8.58E-01
9.05E-01
ene: 9.37E-01 9.52E-01 1.01E+00 1.06E+00 1.07E+00 1.10E+00 1.13E+00
1.18E+00
ene: 1.20E+00 1.22E+00 1.28E+00 1.36E+00 1.42E+00 1.46E+00 1.48E+00
1.49E+00
ene: 1.55E+00 1.59E+00 1.63E+00 1.66E+00 1.71E+00 1.74E+00 1.78E+00
1.82E+00
ene: 1.83E+00 1.87E+00 1.89E+00 1.93E+00 1.95E+00 1.98E+00 2.03E+00
2.04E+00
ene: 2.10E+00 2.12E+00 2.14E+00 2.16E+00 2.18E+00 2.21E+00 2.24E+00
2.26E+00
ene: 2.30E+00 2.31E+00 2.32E+00 2.37E+00 2.38E+00 2.40E+00 2.43E+00
2.45E+00
ene: 2.48E+00 2.50E+00 2.52E+00 2.55E+00 2.60E+00 2.62E+00 2.63E+00
2.67E+00
ene: 2.70E+00 2.72E+00 2.74E+00 2.76E+00 2.79E+00 2.80E+00 2.82E+00
2.88E+00
ene: 2.91E+00 2.92E+00 2.94E+00 2.97E+00 3.00E+00 3.04E+00 3.07E+00
3.09E+00
ene: 3.11E+00 3.13E+00 3.17E+00 3.20E+00 3.23E+00 3.25E+00 3.27E+00
3.31E+00
ene: 3.32E+00 3.35E+00 3.41E+00 3.44E+00 3.45E+00 3.49E+00 3.51E+00
3.53E+00
ene: 3.57E+00 3.59E+00 3.64E+00 3.65E+00 3.68E+00 3.70E+00 3.75E+00
3.78E+00
ene: 3.81E+00 3.86E+00 3.88E+00 3.89E+00 3.93E+00 3.96E+00 3.99E+00
4.01E+00
ene: 4.07E+00 4.09E+00 4.13E+00 4.18E+00 4.23E+00 4.28E+00 4.32E+00
4.37E+00
ene: 4.40E+00 4.43E+00 4.49E+00 4.54E+00 4.62E+00 4.68E+00
res: 1.42E-02 1.73E-02 9.25E-03 1.99E-02 1.52E-02 1.71E-02 2.08E-02
2.10E-02
res: 2.14E-02 2.99E-02 3.30E-02 2.92E-02 3.12E-02 3.00E-02 3.36E-02
5.91E-02
res: 5.18E-02 6.35E-02 3.04E-02 2.55E-02 2.57E-02 2.40E-02 1.69E-02
2.35E-02
res: 2.26E-02 2.54E-02 2.73E-02 1.68E-02 1.91E-02 2.10E-02 2.14E-02
1.31E-02
res: 1.81E-02 2.13E-02 2.34E-02 1.94E-02 1.98E-02 2.19E-02 2.82E-02
1.69E-02
res: 3.38E-02 1.81E-02 2.50E-02 2.35E-02 2.18E-02 1.17E-02 1.86E-02
1.54E-02
res: 1.65E-02 1.49E-02 1.55E-02 1.85E-02 1.03E-02 1.52E-02 1.35E-02
1.35E-02
res: 1.59E-02 1.40E-02 1.89E-02 2.20E-02 1.71E-02 1.13E-02 2.20E-02
2.73E-02
res: 2.06E-02 1.23E-02 1.80E-02 1.77E-02 2.22E-02 2.16E-02 1.99E-02
2.59E-02
res: 1.69E-02 2.53E-02 2.04E-02 2.13E-02 2.35E-02 3.10E-02 1.63E-02
2.15E-02
res: 3.67E-02 1.94E-02 2.90E-02 3.76E-02 9.81E-02 1.91E-02 2.12E-02
3.01E-02
res: 2.53E-02 2.14E-02 2.26E-02 2.15E-02 3.65E-02 2.99E-02 3.15E-02
2.16E-02
res: 2.19E-02 3.14E-02 3.22E-02 1.82E-02 2.77E-02 2.34E-02 3.15E-02
4.19E-02
res: 2.37E-02 3.31E-02 4.06E-02 3.47E-02 3.68E-02 5.68E-02 3.46E-02
4.15E-02
res: 4.07E-02 3.88E-02 4.19E-02 3.90E-02 4.59E-02 4.02E-02 6.66E-02
4.32E-02
res: 4.79E-02 5.35E-02 5.96E-02 6.55E-02 6.41E-02 7.35E-02 8.06E-02
7.36E-02
res: 6.20E-02 7.25E-02 9.08E-02 6.98E-02 6.68E-02 9.88E-02 9.24E-02
7.60E-02
res: 9.46E-02 8.38E-02 9.72E-02 8.93E-02 8.81E-02 8.17E-02 1.02E-01
8.86E-02
res: 9.60E-02 9.82E-02 8.97E-02 9.15E-02 1.29E-01 9.09E-02
ene: -7.05E-01 -6.87E-01 -2.92E-01 -2.86E-01 -2.75E-01 -2.72E-01 -2.68E-01
-2.66E-01
ene: -2.39E-01 -2.37E-01 -2.30E-01 -2.26E-01 -1.87E-01 -1.49E-01 -1.31E-01
-1.10E-01
ene: -8.19E-02 -7.86E-02 7.84E-02 1.72E-01 2.62E-01 3.03E-01 3.66E-01
4.12E-01
ene: 4.40E-01 4.64E-01 5.20E-01 6.41E-01 6.61E-01 7.55E-01 7.85E-01
8.45E-01
ene: 8.69E-01 8.81E-01 9.24E-01 9.75E-01 1.01E+00 1.01E+00 1.04E+00
1.11E+00
ene: 1.11E+00 1.16E+00 1.19E+00 1.27E+00 1.34E+00 1.41E+00 1.41E+00
1.44E+00
ene: 1.48E+00 1.53E+00 1.57E+00 1.60E+00 1.66E+00 1.67E+00 1.73E+00
1.76E+00
ene: 1.77E+00 1.81E+00 1.83E+00 1.85E+00 1.90E+00 1.93E+00 1.95E+00
1.96E+00
ene: 2.03E+00 2.07E+00 2.08E+00 2.09E+00 2.12E+00 2.14E+00 2.17E+00
2.18E+00
ene: 2.22E+00 2.25E+00 2.26E+00 2.30E+00 2.32E+00 2.33E+00 2.37E+00
2.38E+00
ene: 2.39E+00 2.43E+00 2.44E+00 2.47E+00 2.56E+00 2.57E+00 2.58E+00
2.59E+00
ene: 2.63E+00 2.67E+00 2.68E+00 2.70E+00 2.71E+00 2.74E+00 2.76E+00
2.82E+00
ene: 2.84E+00 2.86E+00 2.87E+00 2.92E+00 2.93E+00 2.95E+00 2.97E+00
3.01E+00
ene: 3.05E+00 3.06E+00 3.07E+00 3.10E+00 3.12E+00 3.15E+00 3.19E+00
3.23E+00
ene: 3.23E+00 3.27E+00 3.30E+00 3.33E+00 3.35E+00 3.39E+00 3.40E+00
3.44E+00
ene: 3.45E+00 3.48E+00 3.50E+00 3.51E+00 3.56E+00 3.57E+00 3.59E+00
3.64E+00
ene: 3.65E+00 3.68E+00 3.69E+00 3.71E+00 3.74E+00 3.76E+00 3.81E+00
3.86E+00
ene: 3.86E+00 3.88E+00 3.91E+00 3.96E+00 3.99E+00 4.02E+00 4.04E+00
4.06E+00
ene: 4.08E+00 4.11E+00 4.14E+00 4.16E+00 4.19E+00 4.26E+00
res: 1.08E-02 1.25E-02 1.75E-02 9.62E-03 1.61E-02 1.47E-02 1.25E-02
2.48E-02
res: 1.54E-02 1.43E-02 1.86E-02 2.97E-02 1.51E-02 9.92E-03 1.27E-02
1.54E-02
res: 1.23E-02 1.71E-02 1.18E-02 9.23E-03 1.14E-02 8.93E-03 1.01E-02
8.90E-03
res: 7.21E-03 8.70E-03 1.01E-02 7.89E-03 7.68E-03 1.26E-02 6.28E-03
6.37E-03
res: 9.13E-03 5.95E-03 1.11E-02 1.27E-02 7.52E-03 5.61E-03 7.96E-03
8.49E-03
res: 9.23E-03 7.94E-03 7.36E-03 8.59E-03 8.79E-03 6.16E-03 7.87E-03
4.97E-03
res: 7.31E-03 5.64E-03 7.84E-03 5.46E-03 6.55E-03 6.76E-03 6.78E-03
7.74E-03
res: 5.85E-03 1.04E-02 8.56E-03 8.39E-03 6.47E-03 6.49E-03 1.21E-02
1.15E-02
res: 1.08E-02 8.27E-03 1.10E-02 1.09E-02 8.44E-03 9.11E-03 1.15E-02
8.28E-03
res: 1.45E-02 6.09E-03 1.33E-02 1.14E-02 1.35E-02 8.95E-03 1.50E-02
1.31E-02
res: 7.97E-03 1.06E-02 9.88E-03 1.01E-02 2.02E-02 1.06E-02 3.26E-02
5.19E-02
res: 1.89E-02 1.12E-02 1.20E-02 1.58E-02 1.12E-02 1.38E-02 1.23E-02
1.41E-02
res: 1.77E-02 1.30E-02 1.18E-02 1.20E-02 1.55E-02 2.41E-02 1.90E-02
1.19E-02
res: 1.43E-02 1.65E-02 1.82E-02 2.72E-02 1.89E-02 2.75E-02 2.16E-02
1.79E-02
res: 1.99E-02 2.19E-02 2.42E-02 3.25E-02 2.93E-02 2.80E-02 2.68E-02
3.38E-02
res: 2.99E-02 3.59E-02 3.51E-02 3.63E-02 4.01E-02 4.00E-02 3.69E-02
3.68E-02
res: 4.82E-02 4.12E-02 4.15E-02 4.22E-02 4.10E-02 5.31E-02 6.14E-02
5.20E-02
res: 5.17E-02 6.08E-02 5.27E-02 5.42E-02 4.56E-02 5.59E-02 5.94E-02
5.18E-02
res: 5.98E-02 6.76E-02 5.58E-02 6.39E-02 6.04E-02 5.64E-02
ene: -7.05E-01 -6.87E-01 -2.92E-01 -2.86E-01 -2.75E-01 -2.72E-01 -2.68E-01
-2.66E-01
ene: -2.39E-01 -2.37E-01 -2.30E-01 -2.26E-01 -1.87E-01 -1.49E-01 -1.31E-01
-1.10E-01
ene: -8.19E-02 -7.86E-02 7.84E-02 1.72E-01 2.62E-01 3.03E-01 3.66E-01
4.12E-01
ene: 4.40E-01 4.64E-01 5.20E-01 6.41E-01 6.61E-01 7.55E-01 7.85E-01
8.45E-01
ene: 8.69E-01 8.81E-01 9.24E-01 9.75E-01 1.01E+00 1.01E+00 1.04E+00
1.11E+00
ene: 1.11E+00 1.16E+00 1.19E+00 1.27E+00 1.34E+00 1.41E+00 1.41E+00
1.44E+00
ene: 1.48E+00 1.53E+00 1.57E+00 1.60E+00 1.66E+00 1.67E+00 1.73E+00
1.76E+00
ene: 1.77E+00 1.81E+00 1.83E+00 1.85E+00 1.90E+00 1.93E+00 1.95E+00
1.96E+00
ene: 2.03E+00 2.07E+00 2.08E+00 2.09E+00 2.12E+00 2.14E+00 2.17E+00
2.18E+00
ene: 2.22E+00 2.25E+00 2.26E+00 2.30E+00 2.32E+00 2.33E+00 2.37E+00
2.38E+00
ene: 2.39E+00 2.43E+00 2.44E+00 2.47E+00 2.56E+00 2.57E+00 2.58E+00
2.59E+00
ene: 2.63E+00 2.67E+00 2.68E+00 2.70E+00 2.71E+00 2.74E+00 2.76E+00
2.82E+00
ene: 2.84E+00 2.86E+00 2.87E+00 2.92E+00 2.93E+00 2.95E+00 2.97E+00
3.01E+00
ene: 3.05E+00 3.06E+00 3.07E+00 3.10E+00 3.12E+00 3.15E+00 3.19E+00
3.23E+00
ene: 3.23E+00 3.27E+00 3.30E+00 3.33E+00 3.35E+00 3.39E+00 3.40E+00
3.44E+00
ene: 3.45E+00 3.48E+00 3.50E+00 3.51E+00 3.56E+00 3.57E+00 3.59E+00
3.64E+00
ene: 3.65E+00 3.68E+00 3.69E+00 3.71E+00 3.74E+00 3.76E+00 3.81E+00
3.86E+00
ene: 3.86E+00 3.88E+00 3.91E+00 3.96E+00 3.99E+00 4.02E+00 4.04E+00
4.06E+00
ene: 4.08E+00 4.11E+00 4.14E+00 4.16E+00 4.19E+00 4.26E+00
eigenvalues (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.0460E-01 -6.8698E-01 -2.9240E-01 -2.8632E-01 -2.7481E-01 -2.7192E-01
-2.6775E-01 -2.6624E-01 -2.3911E-01 -2.3693E-01 -2.3006E-01 -2.2590E-01
-1.8660E-01 -1.4923E-01 -1.3129E-01 -1.0950E-01 -8.1855E-02 -7.8610E-02
7.8412E-02 1.7176E-01 2.6172E-01 3.0330E-01 3.6576E-01 4.1193E-01
4.3969E-01 4.6382E-01 5.2017E-01 6.4071E-01 6.6084E-01 7.5462E-01
7.8527E-01 8.4510E-01 8.6896E-01 8.8136E-01 9.2375E-01 9.7470E-01
1.0079E+00 1.0103E+00 1.0374E+00 1.1102E+00 1.1110E+00 1.1560E+00
1.1946E+00 1.2721E+00 1.3402E+00 1.4062E+00 1.4148E+00 1.4376E+00
1.4824E+00 1.5325E+00 1.5701E+00 1.6030E+00 1.6634E+00 1.6674E+00
1.7250E+00 1.7563E+00 1.7684E+00 1.8103E+00 1.8306E+00 1.8509E+00
1.8964E+00 1.9347E+00 1.9489E+00 1.9572E+00 2.0301E+00 2.0665E+00
2.0762E+00 2.0909E+00 2.1150E+00 2.1399E+00 2.1687E+00 2.1820E+00
2.2181E+00 2.2519E+00 2.2567E+00 2.3021E+00 2.3195E+00 2.3335E+00
2.3720E+00 2.3824E+00 2.3875E+00 2.4299E+00 2.4446E+00 2.4691E+00
2.5599E+00 2.5682E+00 2.5793E+00 2.5918E+00 2.6321E+00 2.6656E+00
2.6781E+00 2.6954E+00 2.7126E+00 2.7351E+00 2.7581E+00 2.8160E+00
2.8428E+00 2.8608E+00 2.8659E+00 2.9175E+00 2.9262E+00 2.9509E+00
2.9684E+00 3.0080E+00 3.0549E+00 3.0575E+00 3.0692E+00 3.1005E+00
3.1203E+00 3.1542E+00 3.1851E+00 3.2262E+00 3.2307E+00 3.2704E+00
3.3021E+00 3.3313E+00 3.3526E+00 3.3865E+00 3.4016E+00 3.4449E+00
3.4469E+00 3.4818E+00 3.5016E+00 3.5060E+00 3.5623E+00 3.5701E+00
3.5898E+00 3.6378E+00 3.6489E+00 3.6813E+00 3.6866E+00 3.7051E+00
3.7437E+00 3.7612E+00 3.8058E+00 3.8554E+00 3.8632E+00 3.8835E+00
3.9081E+00 3.9564E+00 3.9861E+00 4.0193E+00 4.0365E+00 4.0559E+00
4.0844E+00 4.1133E+00 4.1382E+00 4.1624E+00 4.1887E+00 4.2573E+00
mean kinetic energy (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
5.7873E-01 6.8152E-01 3.0283E+00 2.9621E+00 3.9280E+00 3.7895E+00
3.7451E+00 3.7383E+00 4.7667E+00 4.8572E+00 4.9380E+00 4.8700E+00
3.6431E+00 3.0581E+00 3.1822E+00 3.0361E+00 3.2254E+00 3.2773E+00
1.2737E+00 1.4073E+00 1.3343E+00 1.2636E+00 1.3344E+00 1.0927E+00
1.2254E+00 1.3262E+00 1.1875E+00 1.3406E+00 1.4234E+00 1.4094E+00
1.3584E+00 1.6041E+00 1.5503E+00 1.4539E+00 1.6795E+00 1.4740E+00
2.1235E+00 1.7520E+00 2.0388E+00 1.7976E+00 1.9709E+00 1.8124E+00
1.8811E+00 1.8665E+00 1.9100E+00 2.0900E+00 2.1280E+00 1.9853E+00
2.3782E+00 2.3032E+00 2.3814E+00 2.1317E+00 2.1923E+00 2.4508E+00
2.5090E+00 2.4161E+00 2.3220E+00 2.4095E+00 2.4425E+00 2.4613E+00
2.4835E+00 2.5645E+00 2.4399E+00 2.5783E+00 2.6546E+00 2.6515E+00
2.7159E+00 2.7747E+00 2.6551E+00 2.8841E+00 2.7050E+00 2.6742E+00
2.8526E+00 2.7673E+00 2.7686E+00 2.7732E+00 2.7578E+00 2.8976E+00
3.0087E+00 3.0107E+00 2.8602E+00 2.9612E+00 2.8901E+00 3.0050E+00
3.0379E+00 3.1476E+00 3.1157E+00 3.1545E+00 3.1585E+00 3.1806E+00
3.2407E+00 3.1959E+00 3.2860E+00 3.2029E+00 3.2182E+00 3.3756E+00
3.3600E+00 3.3783E+00 3.4087E+00 3.4133E+00 3.4353E+00 3.4379E+00
3.4261E+00 3.4984E+00 3.5316E+00 3.6344E+00 3.5500E+00 3.6560E+00
3.5930E+00 3.7045E+00 3.7402E+00 3.8144E+00 3.7193E+00 3.9316E+00
3.7736E+00 3.8468E+00 3.9074E+00 4.0087E+00 3.9319E+00 4.0790E+00
4.0056E+00 3.9908E+00 3.9762E+00 4.0726E+00 4.1735E+00 4.2462E+00
4.2045E+00 4.2448E+00 4.2100E+00 4.2645E+00 4.2494E+00 4.2966E+00
4.2573E+00 4.2845E+00 4.4261E+00 4.3930E+00 4.3541E+00 4.3808E+00
4.3981E+00 4.4892E+00 4.5304E+00 4.5115E+00 4.5285E+00 4.4986E+00
4.5571E+00 4.6282E+00 4.6487E+00 4.7124E+00 4.7916E+00 4.7576E+00
mean non-local energy (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
8.8362E-01 9.1280E-01 -2.6777E+00 -2.5607E+00 -3.7497E+00 -3.5860E+00
-3.5256E+00 -3.5156E+00 -5.0667E+00 -5.1763E+00 -5.2534E+00 -5.1357E+00
-3.1438E+00 -2.1149E+00 -2.1362E+00 -1.5434E+00 -1.5431E+00 -1.6008E+00
2.4158E-01 8.6881E-02 -1.9171E-01 -2.0611E-01 -8.7273E-02 -1.8187E-01
-7.9196E-02 -1.2172E-01 -1.8868E-01 -1.4557E-01 -4.3872E-01 -1.8102E-01
-8.0130E-02 -3.1275E-01 -1.1323E-01 -1.1751E-01 -2.2592E-01 -1.3385E-01
-2.1600E-01 -9.5070E-02 -1.5236E-01 -5.5828E-02 -1.2393E-01 -6.2949E-02
-8.4710E-02 -1.2134E-01 -7.5463E-02 -2.7874E-01 -2.2243E-01 -7.2128E-02
-2.6633E-01 -1.4469E-01 -1.9640E-01 -6.1165E-02 -9.2256E-02 -1.0085E-01
-2.0657E-01 1.2475E-02 -1.3174E-02 -1.1156E-01 -1.0628E-02 8.4639E-02
-4.6596E-02 -7.6580E-02 -7.0454E-02 -6.2386E-02 -4.6005E-04 -5.0789E-02
-7.7653E-02 7.3327E-02 -5.0278E-02 8.3188E-03 -2.5802E-02 -3.3835E-02
4.1849E-03 -2.1665E-02 -2.4950E-02 -8.5864E-03 6.2914E-03 -4.3499E-02
-5.4514E-02 -1.2758E-01 4.0746E-03 -2.9795E-02 -3.0560E-02 -3.7793E-02
4.7215E-03 -8.5494E-02 -4.0820E-02 -9.9942E-02 -4.0973E-02 -4.2890E-02
-1.2344E-01 -3.9394E-02 -8.6019E-02 -4.2276E-02 -4.0110E-02 5.1949E-02
-1.4344E-02 -1.3974E-02 -7.1494E-02 -1.8189E-02 -4.4862E-02 -2.6805E-02
-3.3657E-02 -1.4044E-02 4.6706E-02 -2.0514E-02 1.2416E-02 -7.6991E-02
-4.7553E-02 -5.8776E-02 -1.4504E-02 -1.3510E-01 -1.6386E-02 3.2396E-02
-2.9652E-02 3.9202E-02 -6.7692E-02 -1.2706E-02 -2.8282E-02 -5.6860E-03
1.8674E-02 -1.6065E-02 -1.2988E-03 -6.9372E-03 -3.6767E-02 -1.9398E-02
-4.5693E-02 -3.2727E-02 -5.4135E-02 -6.2312E-02 -4.9296E-02 6.4893E-02
-1.9266E-02 -5.7246E-02 -2.9202E-02 -1.8454E-03 8.9784E-02 7.0186E-02
-2.9550E-02 3.2154E-03 -2.0318E-02 -4.9444E-03 2.0516E-02 3.8779E-03
-9.2701E-03 3.1329E-02 1.4349E-02 -2.8527E-02 -4.1289E-02 6.6182E-02
Non-SCF iterations; k pt # 14 k= -0.50000 0.00000 -0.50000 band
residuals:
res: 1.53E+00 2.19E+00 1.84E+00 2.05E+00 1.89E+00 2.05E+00 1.96E+00
2.03E+00
res: 2.19E+00 2.00E+00 1.82E+00 2.47E+00 1.97E+00 2.04E+00 1.99E+00
2.12E+00
res: 2.02E+00 1.92E+00 1.96E+00 2.03E+00 2.36E+00 2.48E+00 1.91E+00
2.17E+00
res: 1.76E+00 1.86E+00 2.03E+00 1.86E+00 2.36E+00 1.71E+00 2.23E+00
1.60E+00
res: 2.06E+00 1.91E+00 2.17E+00 2.02E+00 1.86E+00 1.97E+00 1.54E+00
2.24E+00
res: 1.77E+00 1.78E+00 1.84E+00 1.95E+00 2.11E+00 1.95E+00 2.00E+00
2.25E+00
res: 1.83E+00 1.69E+00 1.96E+00 2.17E+00 2.03E+00 2.07E+00 1.94E+00
1.73E+00
res: 1.82E+00 1.50E+00 1.75E+00 1.58E+00 1.98E+00 1.62E+00 1.91E+00
1.71E+00
res: 1.70E+00 1.59E+00 1.92E+00 2.06E+00 1.82E+00 1.75E+00 1.61E+00
1.69E+00
res: 1.59E+00 1.74E+00 1.93E+00 1.75E+00 1.80E+00 1.86E+00 1.68E+00
1.64E+00
res: 1.76E+00 1.55E+00 1.49E+00 1.86E+00 1.54E+00 1.80E+00 1.73E+00
1.78E+00
res: 1.65E+00 1.65E+00 1.67E+00 1.67E+00 1.71E+00 1.61E+00 1.60E+00
1.69E+00
res: 1.65E+00 1.64E+00 1.44E+00 1.51E+00 1.86E+00 1.38E+00 1.67E+00
1.71E+00
res: 1.43E+00 1.47E+00 1.80E+00 1.76E+00 1.47E+00 1.59E+00 1.84E+00
1.61E+00
res: 1.55E+00 1.55E+00 1.55E+00 1.42E+00 1.38E+00 1.50E+00 1.59E+00
1.42E+00
res: 1.58E+00 1.81E+00 1.41E+00 1.22E+00 1.62E+00 1.63E+00 1.51E+00
1.46E+00
res: 1.32E+00 1.29E+00 1.16E+00 1.34E+00 1.39E+00 1.38E+00 1.31E+00
1.49E+00
res: 1.27E+00 1.27E+00 1.43E+00 1.33E+00 1.35E+00 1.37E+00 1.38E+00
1.49E+00
res: 1.28E+00 1.25E+00 1.19E+00 1.14E+00 1.21E+00 1.37E+00
ene: -6.09E-01 -5.86E-01 -2.16E-01 -2.07E-01 -1.79E-01 -1.59E-01 -1.42E-01
-1.12E-01
ene: -9.90E-02 -8.28E-02 -6.17E-02 -4.28E-02 -2.26E-02 -1.09E-02 1.84E-02
5.20E-02
ene: 6.56E-02 1.36E-01 2.17E-01 2.35E-01 3.48E-01 3.67E-01 4.27E-01
4.71E-01
ene: 5.33E-01 5.53E-01 6.09E-01 6.23E-01 8.29E-01 8.52E-01 9.01E-01
9.05E-01
ene: 9.61E-01 9.76E-01 1.01E+00 1.04E+00 1.20E+00 1.21E+00 1.24E+00
1.26E+00
ene: 1.27E+00 1.29E+00 1.33E+00 1.35E+00 1.43E+00 1.44E+00 1.46E+00
1.47E+00
ene: 1.51E+00 1.54E+00 1.59E+00 1.59E+00 1.61E+00 1.63E+00 1.69E+00
1.71E+00
ene: 1.72E+00 1.75E+00 1.79E+00 1.80E+00 1.88E+00 1.90E+00 1.95E+00
1.97E+00
ene: 2.11E+00 2.12E+00 2.14E+00 2.16E+00 2.20E+00 2.21E+00 2.22E+00
2.23E+00
ene: 2.24E+00 2.25E+00 2.29E+00 2.30E+00 2.42E+00 2.43E+00 2.44E+00
2.46E+00
ene: 2.50E+00 2.53E+00 2.57E+00 2.57E+00 2.59E+00 2.61E+00 2.62E+00
2.64E+00
ene: 2.72E+00 2.74E+00 2.76E+00 2.77E+00 2.78E+00 2.82E+00 2.84E+00
2.86E+00
ene: 2.94E+00 2.96E+00 3.00E+00 3.03E+00 3.07E+00 3.12E+00 3.15E+00
3.17E+00
ene: 3.26E+00 3.28E+00 3.30E+00 3.31E+00 3.36E+00 3.37E+00 3.42E+00
3.44E+00
ene: 3.45E+00 3.47E+00 3.49E+00 3.50E+00 3.52E+00 3.53E+00 3.54E+00
3.56E+00
ene: 3.58E+00 3.60E+00 3.63E+00 3.67E+00 3.69E+00 3.70E+00 3.72E+00
3.74E+00
ene: 3.76E+00 3.80E+00 3.82E+00 3.84E+00 3.91E+00 3.94E+00 3.97E+00
4.00E+00
ene: 4.04E+00 4.08E+00 4.14E+00 4.16E+00 4.20E+00 4.23E+00 4.26E+00
4.27E+00
ene: 4.34E+00 4.39E+00 4.44E+00 4.50E+00 4.56E+00 4.70E+00
res: 1.88E-02 2.30E-02 1.26E-02 1.63E-02 1.29E-02 1.51E-02 1.74E-02
2.37E-02
res: 2.58E-02 2.29E-02 2.61E-02 3.59E-02 3.36E-02 4.47E-02 3.75E-02
4.38E-02
res: 4.24E-02 6.37E-02 2.40E-02 2.82E-02 2.38E-02 2.57E-02 1.62E-02
3.79E-02
res: 2.34E-02 2.42E-02 1.69E-02 2.17E-02 1.22E-02 2.20E-02 1.89E-02
1.66E-02
res: 1.49E-02 2.18E-02 1.44E-02 2.16E-02 1.64E-02 1.77E-02 9.11E-03
1.14E-02
res: 1.49E-02 2.21E-02 1.31E-02 1.68E-02 1.06E-02 1.21E-02 1.72E-02
1.81E-02
res: 1.31E-02 2.23E-02 1.58E-02 1.34E-02 1.95E-02 2.99E-02 1.11E-02
1.49E-02
res: 1.51E-02 2.21E-02 2.44E-02 2.75E-02 1.25E-02 1.96E-02 1.53E-02
2.45E-02
res: 1.15E-02 1.12E-02 1.60E-02 2.35E-02 1.51E-02 1.42E-02 1.51E-02
1.63E-02
res: 2.12E-02 2.48E-02 2.14E-02 2.64E-02 1.09E-02 1.22E-02 1.65E-02
2.22E-02
res: 1.48E-02 2.16E-02 8.54E-02 9.94E-02 1.45E-02 1.69E-02 2.51E-02
3.07E-02
res: 1.90E-02 1.74E-02 2.23E-02 1.94E-02 2.53E-02 3.75E-02 3.16E-02
4.31E-02
res: 2.46E-02 3.19E-02 2.34E-02 4.08E-02 1.95E-02 3.99E-02 3.98E-02
4.65E-02
res: 3.02E-02 3.21E-02 2.64E-02 2.91E-02 4.09E-02 4.46E-02 8.54E-02
3.16E-02
res: 2.85E-02 3.16E-02 4.77E-02 3.76E-02 4.22E-02 4.58E-02 5.46E-02
5.21E-02
res: 4.67E-02 6.37E-02 5.80E-02 4.98E-02 7.78E-02 7.69E-02 5.36E-02
8.85E-02
res: 8.84E-02 7.29E-02 5.67E-02 8.73E-02 9.81E-02 6.44E-02 8.98E-02
6.54E-02
res: 6.91E-02 7.77E-02 7.36E-02 9.38E-02 9.85E-02 7.60E-02 8.14E-02
9.47E-02
res: 1.05E-01 8.84E-02 8.78E-02 1.05E-01 9.22E-02 1.10E-01
ene: -6.85E-01 -6.84E-01 -2.96E-01 -2.95E-01 -2.63E-01 -2.62E-01 -2.60E-01
-2.60E-01
ene: -2.32E-01 -2.31E-01 -2.27E-01 -2.27E-01 -2.07E-01 -2.07E-01 -1.18E-01
-1.17E-01
ene: -1.10E-01 -1.09E-01 1.52E-01 1.53E-01 2.56E-01 2.57E-01 3.61E-01
3.62E-01
ene: 4.56E-01 4.56E-01 5.49E-01 5.49E-01 7.72E-01 7.73E-01 8.28E-01
8.28E-01
ene: 8.96E-01 8.96E-01 9.51E-01 9.51E-01 1.13E+00 1.13E+00 1.20E+00
1.21E+00
ene: 1.21E+00 1.21E+00 1.28E+00 1.28E+00 1.38E+00 1.38E+00 1.38E+00
1.38E+00
ene: 1.45E+00 1.45E+00 1.54E+00 1.54E+00 1.54E+00 1.54E+00 1.65E+00
1.65E+00
ene: 1.66E+00 1.66E+00 1.71E+00 1.71E+00 1.83E+00 1.83E+00 1.89E+00
1.89E+00
ene: 2.07E+00 2.07E+00 2.08E+00 2.08E+00 2.15E+00 2.15E+00 2.17E+00
2.17E+00
ene: 2.18E+00 2.18E+00 2.23E+00 2.23E+00 2.38E+00 2.38E+00 2.39E+00
2.40E+00
ene: 2.45E+00 2.45E+00 2.54E+00 2.54E+00 2.55E+00 2.56E+00 2.56E+00
2.57E+00
ene: 2.67E+00 2.67E+00 2.71E+00 2.71E+00 2.72E+00 2.72E+00 2.77E+00
2.77E+00
ene: 2.88E+00 2.88E+00 2.95E+00 2.95E+00 3.02E+00 3.02E+00 3.07E+00
3.07E+00
ene: 3.18E+00 3.19E+00 3.24E+00 3.24E+00 3.24E+00 3.25E+00 3.36E+00
3.37E+00
ene: 3.37E+00 3.39E+00 3.40E+00 3.41E+00 3.42E+00 3.42E+00 3.44E+00
3.44E+00
ene: 3.45E+00 3.46E+00 3.50E+00 3.51E+00 3.54E+00 3.55E+00 3.56E+00
3.57E+00
ene: 3.62E+00 3.62E+00 3.65E+00 3.66E+00 3.73E+00 3.73E+00 3.74E+00
3.75E+00
ene: 3.82E+00 3.83E+00 3.88E+00 3.88E+00 3.92E+00 3.93E+00 3.94E+00
3.96E+00
ene: 4.06E+00 4.08E+00 4.10E+00 4.12E+00 4.16E+00 4.18E+00
res: 1.29E-02 1.70E-02 1.18E-02 1.81E-02 1.46E-02 2.12E-02 1.39E-02
1.83E-02
res: 1.25E-02 1.52E-02 1.90E-02 2.08E-02 1.53E-02 1.74E-02 8.54E-03
1.53E-02
res: 1.37E-02 1.80E-02 7.07E-03 8.48E-03 9.66E-03 1.37E-02 6.48E-03
1.10E-02
res: 7.40E-03 1.05E-02 6.53E-03 9.57E-03 5.79E-03 8.58E-03 6.95E-03
7.59E-03
res: 5.47E-03 7.29E-03 6.12E-03 9.54E-03 6.81E-03 8.44E-03 3.92E-03
6.97E-03
res: 4.74E-03 9.24E-03 4.67E-03 6.32E-03 5.89E-03 7.92E-03 4.70E-03
7.31E-03
res: 5.15E-03 1.17E-02 5.51E-03 9.35E-03 5.62E-03 8.15E-03 4.83E-03
6.40E-03
res: 5.50E-03 1.40E-02 7.34E-03 9.74E-03 4.65E-03 8.99E-03 5.13E-03
8.84E-03
res: 4.74E-03 9.96E-03 8.21E-03 1.04E-02 5.87E-03 8.06E-03 6.16E-03
8.70E-03
res: 4.77E-03 8.25E-03 8.33E-03 1.06E-02 6.66E-03 1.34E-02 5.91E-03
7.95E-03
res: 6.87E-03 1.18E-02 1.13E-02 1.45E-02 2.10E-02 4.00E-02 3.48E-02
6.54E-02
res: 1.23E-02 1.87E-02 9.55E-03 1.21E-02 1.40E-02 2.16E-02 1.65E-02
2.18E-02
res: 1.66E-02 1.74E-02 1.47E-02 1.99E-02 1.40E-02 2.88E-02 2.18E-02
2.54E-02
res: 2.24E-02 2.58E-02 1.86E-02 1.84E-02 3.14E-02 3.39E-02 2.51E-02
2.80E-02
res: 2.50E-02 3.81E-02 2.98E-02 2.85E-02 4.49E-02 4.05E-02 2.96E-02
3.48E-02
res: 3.56E-02 3.84E-02 2.71E-02 3.11E-02 2.95E-02 4.53E-02 3.21E-02
4.10E-02
res: 3.59E-02 3.65E-02 3.21E-02 4.69E-02 3.62E-02 3.70E-02 4.72E-02
5.13E-02
res: 4.24E-02 4.47E-02 4.13E-02 5.62E-02 4.57E-02 4.34E-02 4.93E-02
5.39E-02
res: 5.44E-02 5.46E-02 3.95E-02 5.16E-02 4.84E-02 4.66E-02
ene: -6.85E-01 -6.84E-01 -2.96E-01 -2.95E-01 -2.63E-01 -2.62E-01 -2.60E-01
-2.60E-01
ene: -2.32E-01 -2.31E-01 -2.27E-01 -2.27E-01 -2.07E-01 -2.07E-01 -1.18E-01
-1.17E-01
ene: -1.10E-01 -1.09E-01 1.52E-01 1.53E-01 2.56E-01 2.57E-01 3.61E-01
3.62E-01
ene: 4.56E-01 4.56E-01 5.49E-01 5.49E-01 7.72E-01 7.73E-01 8.28E-01
8.28E-01
ene: 8.96E-01 8.96E-01 9.51E-01 9.51E-01 1.13E+00 1.13E+00 1.20E+00
1.21E+00
ene: 1.21E+00 1.21E+00 1.28E+00 1.28E+00 1.38E+00 1.38E+00 1.38E+00
1.38E+00
ene: 1.45E+00 1.45E+00 1.54E+00 1.54E+00 1.54E+00 1.54E+00 1.65E+00
1.65E+00
ene: 1.66E+00 1.66E+00 1.71E+00 1.71E+00 1.83E+00 1.83E+00 1.89E+00
1.89E+00
ene: 2.07E+00 2.07E+00 2.08E+00 2.08E+00 2.15E+00 2.15E+00 2.17E+00
2.17E+00
ene: 2.18E+00 2.18E+00 2.23E+00 2.23E+00 2.38E+00 2.38E+00 2.39E+00
2.40E+00
ene: 2.45E+00 2.45E+00 2.54E+00 2.54E+00 2.55E+00 2.56E+00 2.56E+00
2.57E+00
ene: 2.67E+00 2.67E+00 2.71E+00 2.71E+00 2.72E+00 2.72E+00 2.77E+00
2.77E+00
ene: 2.88E+00 2.88E+00 2.95E+00 2.95E+00 3.02E+00 3.02E+00 3.07E+00
3.07E+00
ene: 3.18E+00 3.19E+00 3.24E+00 3.24E+00 3.24E+00 3.25E+00 3.36E+00
3.37E+00
ene: 3.37E+00 3.39E+00 3.40E+00 3.41E+00 3.42E+00 3.42E+00 3.44E+00
3.44E+00
ene: 3.45E+00 3.46E+00 3.50E+00 3.51E+00 3.54E+00 3.55E+00 3.56E+00
3.57E+00
ene: 3.62E+00 3.62E+00 3.65E+00 3.66E+00 3.73E+00 3.73E+00 3.74E+00
3.75E+00
ene: 3.82E+00 3.83E+00 3.88E+00 3.88E+00 3.92E+00 3.93E+00 3.94E+00
3.96E+00
ene: 4.06E+00 4.08E+00 4.10E+00 4.12E+00 4.16E+00 4.18E+00
eigenvalues (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.8502E-01 -6.8441E-01 -2.9623E-01 -2.9513E-01 -2.6342E-01 -2.6217E-01
-2.6026E-01 -2.5988E-01 -2.3168E-01 -2.3143E-01 -2.2683E-01 -2.2650E-01
-2.0708E-01 -2.0690E-01 -1.1825E-01 -1.1722E-01 -1.1009E-01 -1.0935E-01
1.5238E-01 1.5258E-01 2.5608E-01 2.5682E-01 3.6076E-01 3.6158E-01
4.5594E-01 4.5648E-01 5.4852E-01 5.4903E-01 7.7216E-01 7.7281E-01
8.2816E-01 8.2830E-01 8.9607E-01 8.9641E-01 9.5065E-01 9.5136E-01
1.1297E+00 1.1300E+00 1.2047E+00 1.2053E+00 1.2069E+00 1.2077E+00
1.2779E+00 1.2782E+00 1.3793E+00 1.3797E+00 1.3834E+00 1.3840E+00
1.4513E+00 1.4527E+00 1.5357E+00 1.5365E+00 1.5387E+00 1.5392E+00
1.6511E+00 1.6515E+00 1.6625E+00 1.6643E+00 1.7052E+00 1.7057E+00
1.8316E+00 1.8326E+00 1.8941E+00 1.8949E+00 2.0722E+00 2.0735E+00
2.0754E+00 2.0759E+00 2.1501E+00 2.1505E+00 2.1741E+00 2.1746E+00
2.1794E+00 2.1800E+00 2.2253E+00 2.2260E+00 2.3792E+00 2.3809E+00
2.3949E+00 2.3954E+00 2.4528E+00 2.4544E+00 2.5354E+00 2.5385E+00
2.5541E+00 2.5604E+00 2.5632E+00 2.5738E+00 2.6673E+00 2.6694E+00
2.7127E+00 2.7138E+00 2.7194E+00 2.7219E+00 2.7656E+00 2.7672E+00
2.8813E+00 2.8819E+00 2.9470E+00 2.9493E+00 3.0150E+00 3.0218E+00
3.0701E+00 3.0726E+00 3.1847E+00 3.1882E+00 3.2413E+00 3.2421E+00
3.2450E+00 3.2496E+00 3.3629E+00 3.3675E+00 3.3740E+00 3.3861E+00
3.4017E+00 3.4084E+00 3.4166E+00 3.4205E+00 3.4372E+00 3.4428E+00
3.4524E+00 3.4557E+00 3.5047E+00 3.5079E+00 3.5438E+00 3.5486E+00
3.5631E+00 3.5694E+00 3.6155E+00 3.6220E+00 3.6493E+00 3.6594E+00
3.7315E+00 3.7341E+00 3.7409E+00 3.7486E+00 3.8224E+00 3.8333E+00
3.8767E+00 3.8825E+00 3.9175E+00 3.9349E+00 3.9438E+00 3.9625E+00
4.0622E+00 4.0814E+00 4.0990E+00 4.1223E+00 4.1564E+00 4.1836E+00
mean kinetic energy (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
6.9100E-01 6.9157E-01 2.4657E+00 2.4350E+00 4.0248E+00 3.9798E+00
3.6629E+00 3.7096E+00 4.9564E+00 4.9509E+00 4.7954E+00 4.8026E+00
3.8682E+00 3.8646E+00 2.9143E+00 2.9071E+00 2.9860E+00 2.9755E+00
8.7476E-01 8.7261E-01 1.9837E+00 1.9751E+00 1.1173E+00 1.1206E+00
1.4898E+00 1.4903E+00 1.3918E+00 1.3909E+00 1.6851E+00 1.6853E+00
1.7000E+00 1.7000E+00 1.4204E+00 1.4198E+00 1.5374E+00 1.5378E+00
1.8030E+00 1.8023E+00 1.6988E+00 1.7015E+00 1.9898E+00 1.9837E+00
1.7392E+00 1.7380E+00 2.0060E+00 2.0046E+00 1.9642E+00 1.9640E+00
1.9496E+00 1.9505E+00 2.1084E+00 2.1108E+00 2.2011E+00 2.1997E+00
2.2640E+00 2.2620E+00 2.7368E+00 2.7401E+00 2.4973E+00 2.5004E+00
2.4233E+00 2.4213E+00 2.5412E+00 2.5383E+00 2.5400E+00 2.5468E+00
2.8121E+00 2.8120E+00 2.6677E+00 2.6675E+00 2.8507E+00 2.8542E+00
2.6926E+00 2.6902E+00 2.8997E+00 2.9024E+00 2.8661E+00 2.8676E+00
2.8269E+00 2.8293E+00 2.8698E+00 2.8677E+00 3.0526E+00 3.0424E+00
3.0240E+00 3.0581E+00 3.0154E+00 3.0576E+00 3.3421E+00 3.3415E+00
3.2014E+00 3.2077E+00 3.3765E+00 3.3794E+00 3.6355E+00 3.6428E+00
3.5626E+00 3.5682E+00 3.6708E+00 3.6649E+00 3.7141E+00 3.7196E+00
3.7193E+00 3.7195E+00 3.6553E+00 3.6624E+00 3.8489E+00 3.8371E+00
3.8475E+00 3.8231E+00 3.8335E+00 3.8135E+00 3.8489E+00 3.8344E+00
3.8625E+00 3.8844E+00 3.8961E+00 3.9540E+00 3.8997E+00 3.9187E+00
3.8495E+00 3.8417E+00 3.9352E+00 3.9405E+00 3.9723E+00 3.9581E+00
4.0840E+00 4.0879E+00 4.0731E+00 4.0630E+00 4.0909E+00 4.0713E+00
4.2493E+00 4.1781E+00 4.1799E+00 4.2627E+00 4.2955E+00 4.3026E+00
4.3162E+00 4.3148E+00 4.5383E+00 4.5148E+00 4.4996E+00 4.5023E+00
4.6112E+00 4.6489E+00 4.6595E+00 4.6766E+00 4.6641E+00 4.7724E+00
mean non-local energy (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
9.1997E-01 9.2277E-01 -1.9774E+00 -1.9431E+00 -3.8658E+00 -3.8146E+00
-3.4005E+00 -3.4660E+00 -5.2769E+00 -5.2713E+00 -5.0623E+00 -5.0704E+00
-3.6036E+00 -3.5956E+00 -1.4267E+00 -1.4293E+00 -1.4584E+00 -1.4509E+00
-3.8418E-02 -3.6574E-02 -7.1841E-02 -7.3014E-02 -2.9791E-01 -2.9668E-01
-1.3068E-01 -1.3055E-01 -1.3312E-01 -1.3319E-01 -4.0518E-02 -3.8068E-02
-3.0704E-01 -3.0801E-01 -7.2821E-03 -7.1827E-03 -1.1615E-01 -1.1722E-01
-1.0156E-01 -9.8735E-02 -1.0978E-01 -1.1067E-01 -2.3143E-01 -2.2870E-01
-2.1519E-02 -2.2239E-02 -2.0749E-01 -2.0621E-01 -1.3871E-01 -1.3895E-01
-7.2009E-02 -7.1887E-02 -2.1242E-01 -2.1301E-01 -2.2216E-01 -2.1922E-01
-9.4513E-02 -9.2401E-02 -3.4251E-01 -3.4078E-01 -3.8380E-02 -3.6768E-02
-2.0341E-02 -2.1677E-02 6.3848E-02 6.3673E-02 -2.8328E-02 -2.7566E-02
1.0136E-02 1.0595E-02 -4.2574E-02 -4.2216E-02 1.9760E-02 1.8168E-02
-4.2140E-02 -4.0633E-02 -5.5789E-02 -5.4142E-02 3.0509E-03 2.9569E-03
-1.7826E-02 -1.9234E-02 -1.6706E-02 -1.4737E-02 -8.1716E-02 -8.4694E-02
-6.9181E-02 -7.7057E-02 -5.8460E-02 -7.6359E-02 -1.9286E-01 -1.9402E-01
-1.1912E-02 -1.9293E-02 -1.1043E-01 -1.1400E-01 -1.2358E-01 -1.2297E-01
5.6455E-03 7.0273E-03 -3.1089E-03 -2.4481E-03 1.0973E-02 9.1079E-03
7.3619E-02 6.7482E-02 -1.9818E-02 -2.0247E-02 -2.4728E-02 2.4258E-02
9.4426E-03 6.1291E-02 -1.7985E-02 -8.9703E-03 -4.2469E-03 7.7570E-03
-1.1574E-02 1.0398E-02 1.8568E-03 2.6321E-02 3.6177E-02 4.2625E-02
1.0075E-02 7.9689E-03 5.2584E-02 5.0366E-02 -2.5112E-02 -1.1326E-02
-2.7156E-02 -1.9759E-02 1.1228E-01 1.0331E-01 -3.0463E-02 -9.1699E-03
-1.2131E-02 -7.7452E-02 -7.3935E-02 -1.5620E-02 -6.5848E-03 6.1885E-03
7.5135E-03 7.8163E-03 -3.5791E-02 -5.0091E-02 -6.1829E-02 -4.7993E-02
-4.2655E-02 -3.8083E-02 1.9561E-02 -1.2449E-02 3.6095E-02 1.7895E-02
Non-SCF iterations; k pt # 15 k= 0.00000 0.25000 0.00000 band
residuals:
res: 1.98E+00 2.17E+00 1.64E+00 2.07E+00 2.09E+00 2.06E+00 2.09E+00
1.73E+00
res: 1.97E+00 2.18E+00 2.11E+00 1.90E+00 2.15E+00 2.03E+00 1.97E+00
1.87E+00
res: 1.81E+00 1.92E+00 2.05E+00 2.16E+00 2.12E+00 2.08E+00 2.18E+00
1.89E+00
res: 1.85E+00 2.07E+00 1.80E+00 2.00E+00 2.06E+00 1.96E+00 1.95E+00
1.94E+00
res: 1.99E+00 1.76E+00 1.85E+00 1.94E+00 1.84E+00 1.70E+00 1.61E+00
1.59E+00
res: 1.92E+00 1.70E+00 1.63E+00 2.24E+00 1.62E+00 1.74E+00 1.83E+00
1.91E+00
res: 1.98E+00 2.19E+00 1.79E+00 1.93E+00 1.63E+00 1.93E+00 1.96E+00
1.94E+00
res: 1.87E+00 1.76E+00 2.01E+00 2.18E+00 1.56E+00 1.79E+00 1.89E+00
1.66E+00
res: 1.75E+00 1.90E+00 1.83E+00 1.72E+00 1.59E+00 1.61E+00 1.66E+00
1.91E+00
res: 1.64E+00 1.42E+00 1.63E+00 1.80E+00 1.65E+00 1.63E+00 1.61E+00
1.85E+00
res: 1.56E+00 1.69E+00 1.97E+00 2.01E+00 2.04E+00 1.57E+00 1.89E+00
1.69E+00
res: 1.58E+00 1.64E+00 1.40E+00 1.71E+00 1.58E+00 1.61E+00 1.68E+00
1.45E+00
res: 1.66E+00 1.53E+00 1.84E+00 1.77E+00 1.63E+00 1.55E+00 1.41E+00
1.91E+00
res: 1.33E+00 1.50E+00 1.70E+00 1.50E+00 1.43E+00 1.36E+00 1.31E+00
1.19E+00
res: 1.79E+00 1.61E+00 1.54E+00 1.51E+00 1.55E+00 1.31E+00 1.22E+00
1.37E+00
res: 1.22E+00 1.39E+00 1.46E+00 1.54E+00 1.52E+00 1.40E+00 1.28E+00
1.44E+00
res: 1.43E+00 1.68E+00 1.33E+00 1.38E+00 1.27E+00 1.37E+00 1.47E+00
1.46E+00
res: 1.55E+00 1.34E+00 1.45E+00 1.21E+00 1.27E+00 1.44E+00 1.23E+00
1.30E+00
res: 1.11E+00 1.31E+00 1.34E+00 1.42E+00 1.42E+00 1.11E+00
ene: -6.30E-01 -6.04E-01 -2.00E-01 -1.81E-01 -1.67E-01 -1.56E-01 -1.31E-01
-1.23E-01
ene: -9.68E-02 -9.26E-02 -6.49E-02 -3.95E-02 -3.12E-02 7.37E-03 1.48E-02
5.87E-02
ene: 9.09E-02 1.34E-01 1.58E-01 2.87E-01 3.49E-01 3.91E-01 4.52E-01
5.15E-01
ene: 5.31E-01 5.75E-01 6.25E-01 6.89E-01 7.07E-01 7.98E-01 8.56E-01
9.14E-01
ene: 9.26E-01 9.65E-01 1.01E+00 1.04E+00 1.08E+00 1.09E+00 1.12E+00
1.14E+00
ene: 1.17E+00 1.21E+00 1.26E+00 1.37E+00 1.46E+00 1.47E+00 1.52E+00
1.55E+00
ene: 1.59E+00 1.60E+00 1.64E+00 1.66E+00 1.68E+00 1.72E+00 1.74E+00
1.78E+00
ene: 1.80E+00 1.89E+00 1.93E+00 1.97E+00 1.98E+00 2.01E+00 2.02E+00
2.07E+00
ene: 2.10E+00 2.13E+00 2.15E+00 2.17E+00 2.19E+00 2.21E+00 2.22E+00
2.24E+00
ene: 2.25E+00 2.29E+00 2.34E+00 2.37E+00 2.37E+00 2.39E+00 2.40E+00
2.43E+00
ene: 2.44E+00 2.47E+00 2.48E+00 2.52E+00 2.56E+00 2.60E+00 2.64E+00
2.66E+00
ene: 2.69E+00 2.72E+00 2.74E+00 2.75E+00 2.78E+00 2.81E+00 2.84E+00
2.86E+00
ene: 2.90E+00 2.94E+00 2.97E+00 2.98E+00 3.02E+00 3.06E+00 3.09E+00
3.13E+00
ene: 3.14E+00 3.16E+00 3.19E+00 3.23E+00 3.27E+00 3.27E+00 3.30E+00
3.30E+00
ene: 3.34E+00 3.36E+00 3.38E+00 3.41E+00 3.45E+00 3.47E+00 3.51E+00
3.54E+00
ene: 3.58E+00 3.63E+00 3.65E+00 3.69E+00 3.72E+00 3.76E+00 3.77E+00
3.82E+00
ene: 3.83E+00 3.85E+00 3.88E+00 3.91E+00 3.94E+00 3.96E+00 4.00E+00
4.05E+00
ene: 4.07E+00 4.12E+00 4.16E+00 4.18E+00 4.25E+00 4.26E+00 4.31E+00
4.36E+00
ene: 4.38E+00 4.42E+00 4.48E+00 4.55E+00 4.59E+00 4.61E+00
res: 1.88E-02 1.95E-02 1.13E-02 1.79E-02 1.85E-02 1.94E-02 2.63E-02
1.89E-02
res: 2.32E-02 2.62E-02 3.57E-02 2.37E-02 3.84E-02 4.27E-02 2.65E-02
3.92E-02
res: 5.32E-02 6.69E-02 3.91E-02 2.16E-02 3.24E-02 2.43E-02 2.21E-02
1.72E-02
res: 2.43E-02 2.47E-02 3.51E-02 1.88E-02 2.54E-02 1.83E-02 1.12E-02
1.17E-02
res: 1.57E-02 1.87E-02 2.37E-02 1.67E-02 1.88E-02 1.81E-02 2.14E-02
2.63E-02
res: 2.02E-02 2.47E-02 2.34E-02 1.55E-02 1.69E-02 1.28E-02 2.04E-02
1.49E-02
res: 1.93E-02 1.55E-02 1.67E-02 1.10E-02 1.69E-02 1.86E-02 2.33E-02
2.56E-02
res: 2.21E-02 1.99E-02 1.52E-02 1.42E-02 1.72E-02 2.52E-02 2.09E-02
1.61E-02
res: 2.24E-02 1.59E-02 1.54E-02 2.11E-02 1.77E-02 2.20E-02 1.84E-02
2.75E-02
res: 2.22E-02 2.47E-02 2.08E-02 1.66E-02 1.77E-02 1.56E-02 1.81E-02
3.11E-02
res: 2.44E-02 2.15E-02 2.48E-02 2.87E-02 2.18E-02 2.94E-02 9.58E-02
2.08E-02
res: 1.71E-02 3.00E-02 3.12E-02 2.75E-02 3.73E-02 1.93E-02 3.02E-02
3.02E-02
res: 3.20E-02 2.61E-02 4.79E-02 3.10E-02 2.76E-02 2.66E-02 3.56E-02
3.11E-02
res: 4.38E-02 2.94E-02 2.39E-02 3.90E-02 2.68E-02 3.25E-02 4.20E-02
4.59E-02
res: 3.49E-02 4.17E-02 4.24E-02 6.19E-02 6.05E-02 5.37E-02 4.94E-02
5.70E-02
res: 5.06E-02 7.39E-02 5.40E-02 5.29E-02 5.73E-02 5.30E-02 5.81E-02
7.07E-02
res: 6.15E-02 9.64E-02 9.78E-02 9.92E-02 7.62E-02 8.05E-02 8.48E-02
8.87E-02
res: 7.12E-02 7.82E-02 7.12E-02 7.99E-02 9.06E-02 1.17E-01 7.32E-02
9.99E-02
res: 1.05E-01 9.52E-02 1.25E-01 7.49E-02 1.10E-01 1.25E-01
ene: -7.07E-01 -6.83E-01 -2.91E-01 -2.78E-01 -2.75E-01 -2.70E-01 -2.65E-01
-2.59E-01
ene: -2.43E-01 -2.39E-01 -2.29E-01 -2.20E-01 -2.16E-01 -1.56E-01 -1.23E-01
-1.16E-01
ene: -7.75E-02 -7.34E-02 6.38E-02 2.02E-01 2.45E-01 2.99E-01 3.72E-01
4.37E-01
ene: 4.39E-01 4.76E-01 5.25E-01 6.24E-01 6.26E-01 7.27E-01 8.16E-01
8.57E-01
ene: 8.79E-01 8.81E-01 9.35E-01 9.70E-01 9.94E-01 1.02E+00 1.03E+00
1.06E+00
ene: 1.10E+00 1.13E+00 1.17E+00 1.30E+00 1.39E+00 1.42E+00 1.43E+00
1.48E+00
ene: 1.52E+00 1.54E+00 1.58E+00 1.59E+00 1.62E+00 1.65E+00 1.68E+00
1.70E+00
ene: 1.74E+00 1.82E+00 1.88E+00 1.91E+00 1.92E+00 1.93E+00 1.94E+00
2.02E+00
ene: 2.03E+00 2.06E+00 2.10E+00 2.10E+00 2.13E+00 2.14E+00 2.16E+00
2.17E+00
ene: 2.18E+00 2.22E+00 2.28E+00 2.30E+00 2.32E+00 2.33E+00 2.35E+00
2.36E+00
ene: 2.38E+00 2.41E+00 2.42E+00 2.44E+00 2.50E+00 2.52E+00 2.59E+00
2.62E+00
ene: 2.63E+00 2.64E+00 2.66E+00 2.69E+00 2.69E+00 2.76E+00 2.76E+00
2.78E+00
ene: 2.84E+00 2.86E+00 2.86E+00 2.91E+00 2.96E+00 2.99E+00 3.00E+00
3.02E+00
ene: 3.06E+00 3.10E+00 3.12E+00 3.16E+00 3.19E+00 3.19E+00 3.21E+00
3.22E+00
ene: 3.25E+00 3.28E+00 3.29E+00 3.30E+00 3.30E+00 3.35E+00 3.41E+00
3.42E+00
ene: 3.46E+00 3.49E+00 3.53E+00 3.57E+00 3.59E+00 3.61E+00 3.63E+00
3.65E+00
ene: 3.67E+00 3.70E+00 3.70E+00 3.73E+00 3.75E+00 3.80E+00 3.82E+00
3.83E+00
ene: 3.84E+00 3.87E+00 3.88E+00 3.89E+00 3.95E+00 3.96E+00 3.99E+00
4.01E+00
ene: 4.04E+00 4.08E+00 4.11E+00 4.13E+00 4.15E+00 4.17E+00
res: 1.54E-02 1.21E-02 1.56E-02 1.71E-02 2.06E-02 1.71E-02 2.28E-02
1.50E-02
res: 1.77E-02 1.18E-02 1.94E-02 1.54E-02 1.95E-02 1.35E-02 2.08E-02
1.83E-02
res: 1.04E-02 1.08E-02 7.20E-03 8.87E-03 1.13E-02 1.03E-02 8.28E-03
1.01E-02
res: 9.99E-03 1.25E-02 8.91E-03 6.13E-03 8.47E-03 8.76E-03 4.81E-03
7.47E-03
res: 5.34E-03 1.11E-02 6.46E-03 7.41E-03 6.78E-03 5.51E-03 1.13E-02
5.74E-03
res: 6.33E-03 5.59E-03 1.13E-02 6.19E-03 7.44E-03 4.60E-03 7.22E-03
6.32E-03
res: 9.71E-03 5.76E-03 8.70E-03 1.19E-02 5.12E-03 5.63E-03 7.32E-03
8.06E-03
res: 7.49E-03 9.04E-03 7.40E-03 9.66E-03 7.81E-03 1.19E-02 8.95E-03
8.30E-03
res: 9.07E-03 9.01E-03 8.15E-03 8.26E-03 1.04E-02 1.07E-02 6.62E-03
1.06E-02
res: 8.90E-03 9.96E-03 1.08E-02 1.00E-02 1.09E-02 9.10E-03 8.14E-03
8.26E-03
res: 1.03E-02 8.14E-03 9.27E-03 1.26E-02 1.24E-02 9.42E-03 1.71E-02
1.48E-02
res: 4.87E-02 2.24E-02 2.50E-02 1.63E-02 1.62E-02 1.06E-02 1.36E-02
1.84E-02
res: 1.44E-02 2.01E-02 1.61E-02 1.26E-02 1.34E-02 1.62E-02 2.60E-02
2.05E-02
res: 1.92E-02 1.83E-02 2.49E-02 1.67E-02 2.30E-02 2.30E-02 1.77E-02
1.69E-02
res: 2.32E-02 1.75E-02 2.60E-02 2.41E-02 4.30E-02 2.90E-02 3.13E-02
2.52E-02
res: 2.84E-02 3.07E-02 4.20E-02 3.54E-02 3.86E-02 4.13E-02 4.48E-02
3.05E-02
res: 4.33E-02 3.96E-02 4.53E-02 4.40E-02 3.59E-02 5.28E-02 3.91E-02
4.82E-02
res: 4.65E-02 5.06E-02 5.12E-02 4.75E-02 4.08E-02 4.49E-02 4.50E-02
4.24E-02
res: 4.98E-02 5.10E-02 4.36E-02 4.98E-02 4.71E-02 5.98E-02
ene: -7.07E-01 -6.83E-01 -2.91E-01 -2.78E-01 -2.75E-01 -2.70E-01 -2.65E-01
-2.59E-01
ene: -2.43E-01 -2.39E-01 -2.29E-01 -2.20E-01 -2.16E-01 -1.56E-01 -1.23E-01
-1.16E-01
ene: -7.75E-02 -7.34E-02 6.38E-02 2.02E-01 2.45E-01 2.99E-01 3.72E-01
4.37E-01
ene: 4.39E-01 4.76E-01 5.25E-01 6.24E-01 6.26E-01 7.27E-01 8.16E-01
8.57E-01
ene: 8.79E-01 8.81E-01 9.35E-01 9.70E-01 9.94E-01 1.02E+00 1.03E+00
1.06E+00
ene: 1.10E+00 1.13E+00 1.17E+00 1.30E+00 1.39E+00 1.42E+00 1.43E+00
1.48E+00
ene: 1.52E+00 1.54E+00 1.58E+00 1.59E+00 1.62E+00 1.65E+00 1.68E+00
1.70E+00
ene: 1.74E+00 1.82E+00 1.88E+00 1.91E+00 1.92E+00 1.93E+00 1.94E+00
2.02E+00
ene: 2.03E+00 2.06E+00 2.10E+00 2.10E+00 2.13E+00 2.14E+00 2.16E+00
2.17E+00
ene: 2.18E+00 2.22E+00 2.28E+00 2.30E+00 2.32E+00 2.33E+00 2.35E+00
2.36E+00
ene: 2.38E+00 2.41E+00 2.42E+00 2.44E+00 2.50E+00 2.52E+00 2.59E+00
2.62E+00
ene: 2.63E+00 2.64E+00 2.66E+00 2.69E+00 2.69E+00 2.76E+00 2.76E+00
2.78E+00
ene: 2.84E+00 2.86E+00 2.86E+00 2.91E+00 2.96E+00 2.99E+00 3.00E+00
3.02E+00
ene: 3.06E+00 3.10E+00 3.12E+00 3.16E+00 3.19E+00 3.19E+00 3.21E+00
3.22E+00
ene: 3.25E+00 3.28E+00 3.29E+00 3.30E+00 3.30E+00 3.35E+00 3.41E+00
3.42E+00
ene: 3.46E+00 3.49E+00 3.53E+00 3.57E+00 3.59E+00 3.61E+00 3.63E+00
3.65E+00
ene: 3.67E+00 3.70E+00 3.70E+00 3.73E+00 3.75E+00 3.80E+00 3.82E+00
3.83E+00
ene: 3.84E+00 3.87E+00 3.88E+00 3.89E+00 3.95E+00 3.96E+00 3.99E+00
4.01E+00
ene: 4.04E+00 4.08E+00 4.11E+00 4.13E+00 4.15E+00 4.17E+00
eigenvalues (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.0734E-01 -6.8342E-01 -2.9070E-01 -2.7792E-01 -2.7507E-01 -2.6983E-01
-2.6457E-01 -2.5866E-01 -2.4273E-01 -2.3860E-01 -2.2900E-01 -2.2043E-01
-2.1605E-01 -1.5573E-01 -1.2319E-01 -1.1568E-01 -7.7495E-02 -7.3436E-02
6.3784E-02 2.0182E-01 2.4549E-01 2.9872E-01 3.7157E-01 4.3656E-01
4.3950E-01 4.7613E-01 5.2486E-01 6.2421E-01 6.2649E-01 7.2711E-01
8.1592E-01 8.5722E-01 8.7901E-01 8.8088E-01 9.3509E-01 9.6956E-01
9.9431E-01 1.0235E+00 1.0335E+00 1.0568E+00 1.0976E+00 1.1323E+00
1.1729E+00 1.3038E+00 1.3914E+00 1.4243E+00 1.4279E+00 1.4777E+00
1.5166E+00 1.5410E+00 1.5808E+00 1.5928E+00 1.6158E+00 1.6514E+00
1.6792E+00 1.7027E+00 1.7386E+00 1.8218E+00 1.8770E+00 1.9110E+00
1.9195E+00 1.9273E+00 1.9442E+00 2.0231E+00 2.0305E+00 2.0623E+00
2.0956E+00 2.1034E+00 2.1260E+00 2.1433E+00 2.1569E+00 2.1697E+00
2.1781E+00 2.2156E+00 2.2798E+00 2.3048E+00 2.3164E+00 2.3328E+00
2.3450E+00 2.3574E+00 2.3790E+00 2.4129E+00 2.4195E+00 2.4398E+00
2.5023E+00 2.5227E+00 2.5946E+00 2.6173E+00 2.6320E+00 2.6385E+00
2.6557E+00 2.6869E+00 2.6902E+00 2.7557E+00 2.7643E+00 2.7829E+00
2.8388E+00 2.8602E+00 2.8631E+00 2.9115E+00 2.9595E+00 2.9894E+00
3.0042E+00 3.0246E+00 3.0554E+00 3.0956E+00 3.1158E+00 3.1565E+00
3.1876E+00 3.1917E+00 3.2051E+00 3.2195E+00 3.2505E+00 3.2834E+00
3.2878E+00 3.2968E+00 3.3046E+00 3.3452E+00 3.4063E+00 3.4235E+00
3.4571E+00 3.4874E+00 3.5267E+00 3.5748E+00 3.5924E+00 3.6131E+00
3.6288E+00 3.6459E+00 3.6713E+00 3.6990E+00 3.7038E+00 3.7256E+00
3.7522E+00 3.7994E+00 3.8150E+00 3.8322E+00 3.8394E+00 3.8721E+00
3.8835E+00 3.8916E+00 3.9487E+00 3.9650E+00 3.9857E+00 4.0076E+00
4.0407E+00 4.0821E+00 4.1062E+00 4.1347E+00 4.1530E+00 4.1739E+00
mean kinetic energy (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
5.6149E-01 7.0518E-01 3.1896E+00 3.5577E+00 3.9298E+00 3.8141E+00
3.9445E+00 2.6282E+00 4.6985E+00 4.8347E+00 4.9694E+00 4.0814E+00
4.5149E+00 3.0542E+00 3.1975E+00 2.9685E+00 3.2108E+00 3.3370E+00
1.3121E+00 1.1800E+00 1.6614E+00 1.3675E+00 1.1218E+00 1.2919E+00
1.2031E+00 1.3461E+00 1.1446E+00 1.4169E+00 1.2330E+00 1.4254E+00
1.3597E+00 1.4364E+00 1.4898E+00 1.5539E+00 2.0644E+00 1.6287E+00
1.6463E+00 1.6829E+00 1.5295E+00 2.2751E+00 1.7726E+00 1.8257E+00
1.9255E+00 1.9852E+00 2.2977E+00 1.8777E+00 2.1998E+00 2.5241E+00
2.2674E+00 2.1104E+00 2.2223E+00 2.1187E+00 2.0748E+00 2.1428E+00
2.4459E+00 2.7264E+00 2.2374E+00 2.4515E+00 2.5028E+00 2.5703E+00
2.4376E+00 2.5959E+00 2.6349E+00 2.5961E+00 2.7112E+00 2.7587E+00
2.7091E+00 2.5394E+00 2.6073E+00 2.6347E+00 2.7574E+00 2.7021E+00
2.7765E+00 2.7665E+00 2.8154E+00 2.8503E+00 2.8885E+00 2.8842E+00
2.9266E+00 2.8897E+00 2.9949E+00 2.8944E+00 2.9049E+00 2.9165E+00
3.1366E+00 2.9956E+00 3.1045E+00 3.1662E+00 3.1112E+00 3.0932E+00
3.0649E+00 3.3213E+00 3.2706E+00 3.1493E+00 3.2359E+00 3.3883E+00
3.3490E+00 3.4189E+00 3.4822E+00 3.3893E+00 3.4921E+00 3.6205E+00
3.4615E+00 3.4724E+00 3.5389E+00 3.5156E+00 3.6372E+00 3.6122E+00
3.7703E+00 3.6382E+00 3.6956E+00 3.7322E+00 3.7447E+00 3.9356E+00
3.9500E+00 3.8516E+00 3.8797E+00 3.9634E+00 4.0732E+00 4.0733E+00
4.1376E+00 4.0592E+00 4.0875E+00 4.1831E+00 4.0762E+00 4.0737E+00
4.3285E+00 4.1716E+00 4.2629E+00 4.1509E+00 4.1966E+00 4.4384E+00
4.1943E+00 4.2768E+00 4.3164E+00 4.3622E+00 4.4053E+00 4.3940E+00
4.3918E+00 4.4035E+00 4.4926E+00 4.5007E+00 4.3982E+00 4.5193E+00
4.5864E+00 4.4968E+00 4.5749E+00 4.5976E+00 4.6468E+00 4.6903E+00
mean non-local energy (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
8.7680E-01 9.2087E-01 -2.8613E+00 -3.2870E+00 -3.7505E+00 -3.6074E+00
-3.7537E+00 -2.0975E+00 -5.0103E+00 -5.1535E+00 -5.2901E+00 -3.9018E+00
-4.5790E+00 -2.1543E+00 -2.1556E+00 -1.5269E+00 -1.5020E+00 -1.6081E+00
2.3537E-01 8.1439E-02 -2.4145E-01 -2.0730E-01 -3.2925E-02 -3.0923E-01
-7.1258E-02 -1.3288E-01 -1.2627E-01 -4.5358E-01 -1.8653E-01 -9.7366E-02
-7.6701E-02 -1.3175E-01 -2.1254E-01 -1.7430E-01 -3.1133E-01 -1.0189E-01
-8.8469E-02 -1.3293E-01 -1.5569E-02 -2.9438E-01 -7.0947E-02 -5.7933E-02
-1.0937E-01 -2.4335E-01 -1.6521E-01 -2.5490E-02 -8.2367E-02 -4.0090E-01
-2.1282E-01 -1.4154E-02 -1.2607E-01 -7.9280E-02 -3.0803E-02 -9.2250E-03
-9.2861E-02 -3.2437E-01 -2.1009E-01 2.3245E-02 -4.7684E-02 -3.2324E-02
-2.4232E-03 -5.3230E-02 -2.1031E-02 -3.1752E-02 -2.7658E-02 5.2717E-02
-1.4730E-02 -2.8767E-02 -2.3415E-02 -3.7432E-02 1.6316E-01 -2.9507E-02
-3.6710E-02 -1.0586E-01 -7.2334E-02 -3.0560E-02 -4.7280E-02 -8.0396E-02
-2.2324E-02 -1.0608E-02 -4.8712E-02 3.2564E-02 -1.0210E-02 -3.5089E-02
-1.3935E-01 -9.0052E-02 -1.3171E-01 -1.4610E-02 -1.4609E-02 -2.1320E-03
-5.3944E-02 -3.6287E-02 -3.2790E-02 6.1332E-03 -7.2679E-02 -1.1181E-01
-5.1188E-02 -6.1982E-02 -4.6049E-02 1.0213E-01 -6.9071E-02 -1.7369E-02
3.9172E-02 -1.8392E-02 -3.1684E-02 6.9684E-03 -2.6714E-02 1.1134E-02
-1.2639E-02 -3.6374E-02 -2.0654E-02 -6.1217E-02 -2.1721E-02 -9.0277E-02
-7.7970E-02 -7.6545E-02 -3.3038E-02 2.6837E-02 -3.9350E-02 -8.9993E-03
-6.8050E-02 5.0126E-02 -6.3955E-02 -2.3603E-02 -3.2533E-02 -1.2772E-02
-5.7021E-02 6.9508E-02 -3.5929E-02 -1.3216E-02 -3.5611E-02 -3.7193E-02
-1.0400E-02 -2.5162E-02 -1.6674E-02 -4.0453E-03 -5.0845E-03 2.8382E-02
-4.2266E-03 3.3196E-02 6.0941E-02 8.5410E-02 3.4436E-02 7.5236E-03
-1.6642E-02 1.4077E-02 -9.3479E-03 -7.8132E-03 -4.5613E-02 1.6176E-05
Non-SCF iterations; k pt # 16 k= -0.25000 0.25000 0.00000 band
residuals:
res: 1.75E+00 2.15E+00 1.78E+00 2.15E+00 1.98E+00 2.18E+00 2.10E+00
1.78E+00
res: 2.04E+00 2.09E+00 2.07E+00 1.97E+00 2.09E+00 1.99E+00 1.94E+00
1.84E+00
res: 1.84E+00 1.93E+00 2.01E+00 2.20E+00 2.01E+00 1.97E+00 2.02E+00
1.86E+00
res: 1.99E+00 1.82E+00 1.81E+00 1.84E+00 1.99E+00 1.99E+00 1.96E+00
1.98E+00
res: 2.06E+00 1.69E+00 1.96E+00 1.95E+00 2.00E+00 1.64E+00 1.68E+00
1.54E+00
res: 2.04E+00 1.91E+00 1.64E+00 2.09E+00 1.59E+00 1.69E+00 1.74E+00
1.82E+00
res: 1.97E+00 2.39E+00 1.64E+00 1.92E+00 1.60E+00 1.74E+00 1.81E+00
1.95E+00
res: 1.75E+00 1.91E+00 1.91E+00 2.16E+00 1.74E+00 1.87E+00 1.81E+00
1.84E+00
res: 1.78E+00 1.88E+00 1.72E+00 1.53E+00 1.57E+00 1.70E+00 1.65E+00
2.13E+00
res: 1.63E+00 1.36E+00 1.59E+00 1.96E+00 1.70E+00 1.58E+00 1.83E+00
1.91E+00
res: 1.77E+00 1.79E+00 1.89E+00 1.88E+00 2.02E+00 1.58E+00 1.76E+00
1.84E+00
res: 1.56E+00 1.60E+00 1.59E+00 1.89E+00 1.58E+00 1.59E+00 1.55E+00
1.32E+00
res: 1.56E+00 1.48E+00 1.80E+00 1.80E+00 1.60E+00 1.60E+00 1.51E+00
1.85E+00
res: 1.33E+00 1.44E+00 1.55E+00 1.48E+00 1.37E+00 1.43E+00 1.32E+00
1.24E+00
res: 1.63E+00 1.54E+00 1.52E+00 1.72E+00 1.54E+00 1.40E+00 1.09E+00
1.48E+00
res: 1.19E+00 1.36E+00 1.42E+00 1.45E+00 1.41E+00 1.53E+00 1.19E+00
1.45E+00
res: 1.44E+00 1.57E+00 1.33E+00 1.40E+00 1.25E+00 1.29E+00 1.44E+00
1.45E+00
res: 1.43E+00 1.20E+00 1.53E+00 1.24E+00 1.20E+00 1.37E+00 1.11E+00
1.31E+00
res: 1.09E+00 1.23E+00 1.40E+00 1.26E+00 1.19E+00 1.07E+00
ene: -6.36E-01 -6.10E-01 -2.11E-01 -1.83E-01 -1.68E-01 -1.62E-01 -1.36E-01
-1.27E-01
ene: -9.56E-02 -8.73E-02 -5.43E-02 -4.21E-02 -1.15E-02 1.36E-02 3.90E-02
5.85E-02
ene: 1.09E-01 1.29E-01 1.86E-01 2.75E-01 3.46E-01 4.09E-01 4.45E-01
5.02E-01
ene: 5.45E-01 5.66E-01 5.80E-01 6.95E-01 7.01E-01 8.03E-01 8.99E-01
9.17E-01
ene: 9.29E-01 9.60E-01 1.01E+00 1.04E+00 1.07E+00 1.10E+00 1.11E+00
1.14E+00
ene: 1.17E+00 1.20E+00 1.26E+00 1.36E+00 1.45E+00 1.49E+00 1.50E+00
1.55E+00
ene: 1.59E+00 1.61E+00 1.64E+00 1.67E+00 1.69E+00 1.70E+00 1.75E+00
1.79E+00
ene: 1.81E+00 1.87E+00 1.95E+00 1.96E+00 1.98E+00 1.99E+00 2.02E+00
2.08E+00
ene: 2.09E+00 2.11E+00 2.14E+00 2.16E+00 2.18E+00 2.20E+00 2.23E+00
2.23E+00
ene: 2.25E+00 2.27E+00 2.32E+00 2.35E+00 2.37E+00 2.38E+00 2.40E+00
2.42E+00
ene: 2.44E+00 2.46E+00 2.48E+00 2.51E+00 2.56E+00 2.59E+00 2.65E+00
2.67E+00
ene: 2.68E+00 2.70E+00 2.73E+00 2.74E+00 2.78E+00 2.81E+00 2.83E+00
2.85E+00
ene: 2.90E+00 2.93E+00 2.95E+00 2.99E+00 3.02E+00 3.05E+00 3.08E+00
3.12E+00
ene: 3.13E+00 3.16E+00 3.19E+00 3.24E+00 3.26E+00 3.28E+00 3.31E+00
3.33E+00
ene: 3.35E+00 3.37E+00 3.39E+00 3.43E+00 3.45E+00 3.47E+00 3.50E+00
3.53E+00
ene: 3.59E+00 3.61E+00 3.64E+00 3.69E+00 3.72E+00 3.74E+00 3.78E+00
3.79E+00
ene: 3.82E+00 3.84E+00 3.87E+00 3.90E+00 3.93E+00 3.95E+00 3.99E+00
4.02E+00
ene: 4.04E+00 4.08E+00 4.14E+00 4.19E+00 4.23E+00 4.26E+00 4.28E+00
4.33E+00
ene: 4.38E+00 4.44E+00 4.47E+00 4.53E+00 4.60E+00 4.64E+00
res: 1.74E-02 1.94E-02 1.09E-02 1.38E-02 1.46E-02 1.78E-02 2.11E-02
2.66E-02
res: 2.65E-02 3.06E-02 2.79E-02 3.21E-02 3.41E-02 4.01E-02 4.00E-02
4.04E-02
res: 5.98E-02 5.84E-02 5.29E-02 1.61E-02 2.56E-02 3.23E-02 2.21E-02
1.57E-02
res: 2.39E-02 2.11E-02 2.42E-02 1.96E-02 2.12E-02 1.81E-02 1.85E-02
1.34E-02
res: 1.42E-02 2.17E-02 1.46E-02 1.54E-02 1.42E-02 2.03E-02 2.43E-02
2.38E-02
res: 1.58E-02 1.85E-02 2.28E-02 1.35E-02 1.49E-02 1.25E-02 2.11E-02
1.74E-02
res: 1.97E-02 1.89E-02 2.21E-02 2.24E-02 2.15E-02 1.61E-02 1.86E-02
2.25E-02
res: 2.29E-02 1.34E-02 1.54E-02 1.32E-02 1.92E-02 1.77E-02 2.29E-02
1.54E-02
res: 1.46E-02 1.63E-02 1.27E-02 1.88E-02 1.33E-02 1.58E-02 1.44E-02
2.14E-02
res: 2.69E-02 2.04E-02 1.29E-02 1.19E-02 1.55E-02 1.52E-02 1.52E-02
2.10E-02
res: 1.82E-02 2.07E-02 2.76E-02 2.56E-02 2.16E-02 2.58E-02 2.17E-02
1.76E-02
res: 1.91E-02 2.47E-02 2.70E-02 2.06E-02 3.41E-02 2.05E-02 2.22E-02
3.35E-02
res: 2.02E-02 2.52E-02 3.63E-02 3.14E-02 2.88E-02 2.43E-02 2.83E-02
3.09E-02
res: 2.16E-02 3.13E-02 4.32E-02 2.76E-02 3.28E-02 3.04E-02 4.78E-02
4.01E-02
res: 3.22E-02 3.81E-02 5.88E-02 4.96E-02 7.55E-02 6.71E-02 4.12E-02
5.21E-02
res: 5.95E-02 7.57E-02 3.47E-02 7.30E-02 6.08E-02 5.22E-02 6.12E-02
5.41E-02
res: 7.14E-02 8.95E-02 7.30E-02 7.64E-02 7.52E-02 8.16E-02 8.57E-02
9.67E-02
res: 8.90E-02 8.90E-02 7.15E-02 9.77E-02 9.08E-02 8.59E-02 8.19E-02
9.47E-02
res: 8.97E-02 9.97E-02 1.43E-01 1.22E-01 1.36E-01 9.83E-02
ene: -7.07E-01 -6.84E-01 -2.91E-01 -2.78E-01 -2.76E-01 -2.70E-01 -2.65E-01
-2.58E-01
ene: -2.43E-01 -2.38E-01 -2.29E-01 -2.19E-01 -2.16E-01 -1.54E-01 -1.25E-01
-1.16E-01
ene: -7.72E-02 -7.29E-02 6.45E-02 2.01E-01 2.46E-01 2.99E-01 3.72E-01
4.36E-01
ene: 4.39E-01 4.75E-01 5.24E-01 6.25E-01 6.26E-01 7.27E-01 8.17E-01
8.57E-01
ene: 8.79E-01 8.81E-01 9.35E-01 9.69E-01 9.95E-01 1.02E+00 1.03E+00
1.06E+00
ene: 1.10E+00 1.13E+00 1.17E+00 1.30E+00 1.39E+00 1.43E+00 1.43E+00
1.48E+00
ene: 1.52E+00 1.54E+00 1.58E+00 1.59E+00 1.62E+00 1.65E+00 1.68E+00
1.70E+00
ene: 1.74E+00 1.82E+00 1.88E+00 1.91E+00 1.92E+00 1.93E+00 1.94E+00
2.02E+00
ene: 2.03E+00 2.06E+00 2.10E+00 2.10E+00 2.13E+00 2.14E+00 2.16E+00
2.17E+00
ene: 2.18E+00 2.22E+00 2.28E+00 2.31E+00 2.32E+00 2.33E+00 2.35E+00
2.36E+00
ene: 2.38E+00 2.41E+00 2.42E+00 2.44E+00 2.50E+00 2.52E+00 2.59E+00
2.61E+00
ene: 2.62E+00 2.64E+00 2.65E+00 2.69E+00 2.69E+00 2.76E+00 2.76E+00
2.78E+00
ene: 2.84E+00 2.86E+00 2.86E+00 2.92E+00 2.96E+00 2.99E+00 3.00E+00
3.03E+00
ene: 3.06E+00 3.09E+00 3.11E+00 3.16E+00 3.18E+00 3.19E+00 3.21E+00
3.23E+00
ene: 3.26E+00 3.28E+00 3.29E+00 3.30E+00 3.30E+00 3.34E+00 3.41E+00
3.43E+00
ene: 3.46E+00 3.49E+00 3.52E+00 3.58E+00 3.59E+00 3.61E+00 3.63E+00
3.65E+00
ene: 3.67E+00 3.70E+00 3.72E+00 3.74E+00 3.77E+00 3.80E+00 3.81E+00
3.84E+00
ene: 3.86E+00 3.88E+00 3.89E+00 3.91E+00 3.96E+00 3.97E+00 4.02E+00
4.02E+00
ene: 4.05E+00 4.08E+00 4.11E+00 4.13E+00 4.15E+00 4.21E+00
res: 1.75E-02 9.34E-03 1.44E-02 1.60E-02 1.47E-02 1.64E-02 1.83E-02
1.77E-02
res: 1.67E-02 1.49E-02 2.05E-02 2.30E-02 1.95E-02 2.26E-02 1.16E-02
1.32E-02
res: 1.28E-02 1.50E-02 1.13E-02 6.94E-03 1.36E-02 9.38E-03 7.72E-03
9.13E-03
res: 8.52E-03 9.14E-03 5.22E-03 7.15E-03 8.66E-03 7.08E-03 1.24E-02
5.54E-03
res: 4.48E-03 9.95E-03 7.34E-03 5.95E-03 8.92E-03 6.02E-03 4.84E-03
7.92E-03
res: 6.46E-03 3.70E-03 7.23E-03 5.82E-03 8.32E-03 9.76E-03 7.95E-03
1.09E-02
res: 7.62E-03 6.24E-03 6.28E-03 7.73E-03 6.48E-03 6.22E-03 8.25E-03
8.81E-03
res: 6.60E-03 4.55E-03 1.06E-02 7.80E-03 9.79E-03 6.32E-03 7.77E-03
1.03E-02
res: 7.58E-03 6.33E-03 6.07E-03 5.99E-03 9.66E-03 7.36E-03 1.05E-02
7.67E-03
res: 9.30E-03 7.86E-03 8.02E-03 1.09E-02 8.36E-03 7.42E-03 8.11E-03
8.59E-03
res: 8.55E-03 7.90E-03 9.78E-03 1.16E-02 1.50E-02 1.16E-02 1.03E-02
1.32E-02
res: 1.13E-02 1.02E-02 1.46E-02 9.28E-03 1.81E-02 1.68E-02 1.21E-02
1.25E-02
res: 1.20E-02 1.84E-02 1.89E-02 2.25E-02 1.38E-02 1.42E-02 1.60E-02
2.43E-02
res: 2.29E-02 1.14E-02 1.71E-02 2.88E-02 2.08E-02 1.95E-02 2.16E-02
2.63E-02
res: 4.05E-02 2.03E-02 2.37E-02 2.70E-02 3.45E-02 2.46E-02 3.13E-02
2.61E-02
res: 3.23E-02 3.32E-02 3.97E-02 2.53E-02 4.16E-02 3.50E-02 4.63E-02
4.28E-02
res: 4.56E-02 3.74E-02 4.44E-02 5.07E-02 5.23E-02 4.09E-02 4.65E-02
5.30E-02
res: 4.26E-02 6.01E-02 4.77E-02 6.55E-02 4.93E-02 5.70E-02 6.01E-02
5.46E-02
res: 6.00E-02 5.25E-02 4.84E-02 6.11E-02 5.79E-02 6.09E-02
ene: -7.07E-01 -6.84E-01 -2.91E-01 -2.78E-01 -2.76E-01 -2.70E-01 -2.65E-01
-2.58E-01
ene: -2.43E-01 -2.38E-01 -2.29E-01 -2.19E-01 -2.16E-01 -1.54E-01 -1.25E-01
-1.16E-01
ene: -7.72E-02 -7.29E-02 6.45E-02 2.01E-01 2.46E-01 2.99E-01 3.72E-01
4.36E-01
ene: 4.39E-01 4.75E-01 5.24E-01 6.25E-01 6.26E-01 7.27E-01 8.17E-01
8.57E-01
ene: 8.79E-01 8.81E-01 9.35E-01 9.69E-01 9.95E-01 1.02E+00 1.03E+00
1.06E+00
ene: 1.10E+00 1.13E+00 1.17E+00 1.30E+00 1.39E+00 1.43E+00 1.43E+00
1.48E+00
ene: 1.52E+00 1.54E+00 1.58E+00 1.59E+00 1.62E+00 1.65E+00 1.68E+00
1.70E+00
ene: 1.74E+00 1.82E+00 1.88E+00 1.91E+00 1.92E+00 1.93E+00 1.94E+00
2.02E+00
ene: 2.03E+00 2.06E+00 2.10E+00 2.10E+00 2.13E+00 2.14E+00 2.16E+00
2.17E+00
ene: 2.18E+00 2.22E+00 2.28E+00 2.31E+00 2.32E+00 2.33E+00 2.35E+00
2.36E+00
ene: 2.38E+00 2.41E+00 2.42E+00 2.44E+00 2.50E+00 2.52E+00 2.59E+00
2.61E+00
ene: 2.62E+00 2.64E+00 2.65E+00 2.69E+00 2.69E+00 2.76E+00 2.76E+00
2.78E+00
ene: 2.84E+00 2.86E+00 2.86E+00 2.92E+00 2.96E+00 2.99E+00 3.00E+00
3.03E+00
ene: 3.06E+00 3.09E+00 3.11E+00 3.16E+00 3.18E+00 3.19E+00 3.21E+00
3.23E+00
ene: 3.26E+00 3.28E+00 3.29E+00 3.30E+00 3.30E+00 3.34E+00 3.41E+00
3.43E+00
ene: 3.46E+00 3.49E+00 3.52E+00 3.58E+00 3.59E+00 3.61E+00 3.63E+00
3.65E+00
ene: 3.67E+00 3.70E+00 3.72E+00 3.74E+00 3.77E+00 3.80E+00 3.81E+00
3.84E+00
ene: 3.86E+00 3.88E+00 3.89E+00 3.91E+00 3.96E+00 3.97E+00 4.02E+00
4.02E+00
ene: 4.05E+00 4.08E+00 4.11E+00 4.13E+00 4.15E+00 4.21E+00
eigenvalues (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.0697E-01 -6.8387E-01 -2.9098E-01 -2.7810E-01 -2.7610E-01 -2.6987E-01
-2.6528E-01 -2.5841E-01 -2.4283E-01 -2.3817E-01 -2.2877E-01 -2.1939E-01
-2.1616E-01 -1.5426E-01 -1.2465E-01 -1.1638E-01 -7.7157E-02 -7.2899E-02
6.4491E-02 2.0144E-01 2.4593E-01 2.9855E-01 3.7155E-01 4.3625E-01
4.3924E-01 4.7545E-01 5.2417E-01 6.2451E-01 6.2638E-01 7.2682E-01
8.1741E-01 8.5670E-01 8.7859E-01 8.8092E-01 9.3523E-01 9.6929E-01
9.9471E-01 1.0236E+00 1.0321E+00 1.0572E+00 1.0976E+00 1.1319E+00
1.1721E+00 1.3037E+00 1.3916E+00 1.4255E+00 1.4280E+00 1.4786E+00
1.5161E+00 1.5411E+00 1.5802E+00 1.5920E+00 1.6161E+00 1.6516E+00
1.6793E+00 1.7029E+00 1.7384E+00 1.8208E+00 1.8777E+00 1.9107E+00
1.9201E+00 1.9260E+00 1.9439E+00 2.0235E+00 2.0302E+00 2.0617E+00
2.0951E+00 2.1028E+00 2.1257E+00 2.1424E+00 2.1578E+00 2.1691E+00
2.1782E+00 2.2151E+00 2.2791E+00 2.3051E+00 2.3158E+00 2.3323E+00
2.3452E+00 2.3575E+00 2.3785E+00 2.4128E+00 2.4195E+00 2.4394E+00
2.5029E+00 2.5234E+00 2.5907E+00 2.6121E+00 2.6189E+00 2.6368E+00
2.6540E+00 2.6851E+00 2.6908E+00 2.7579E+00 2.7638E+00 2.7812E+00
2.8382E+00 2.8597E+00 2.8645E+00 2.9152E+00 2.9600E+00 2.9881E+00
3.0001E+00 3.0252E+00 3.0571E+00 3.0923E+00 3.1131E+00 3.1632E+00
3.1848E+00 3.1887E+00 3.2078E+00 3.2253E+00 3.2585E+00 3.2847E+00
3.2916E+00 3.2962E+00 3.3025E+00 3.3412E+00 3.4066E+00 3.4262E+00
3.4578E+00 3.4886E+00 3.5191E+00 3.5751E+00 3.5879E+00 3.6147E+00
3.6285E+00 3.6540E+00 3.6734E+00 3.6973E+00 3.7186E+00 3.7352E+00
3.7654E+00 3.8019E+00 3.8141E+00 3.8443E+00 3.8623E+00 3.8773E+00
3.8935E+00 3.9146E+00 3.9590E+00 3.9730E+00 4.0153E+00 4.0246E+00
4.0468E+00 4.0848E+00 4.1114E+00 4.1315E+00 4.1510E+00 4.2086E+00
mean kinetic energy (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
5.6143E-01 7.0477E-01 3.1925E+00 3.5859E+00 3.9326E+00 3.8198E+00
3.9883E+00 2.5264E+00 4.7149E+00 4.8226E+00 4.9685E+00 4.2484E+00
4.3912E+00 3.0513E+00 3.2075E+00 2.9564E+00 3.2089E+00 3.3233E+00
1.3150E+00 1.1859E+00 1.6478E+00 1.3728E+00 1.1197E+00 1.2951E+00
1.2105E+00 1.3425E+00 1.1425E+00 1.4054E+00 1.2431E+00 1.4261E+00
1.3619E+00 1.4301E+00 1.4696E+00 1.5715E+00 2.0602E+00 1.6377E+00
1.6369E+00 1.6817E+00 1.5279E+00 2.2776E+00 1.7762E+00 1.8272E+00
1.9242E+00 1.9854E+00 2.2922E+00 1.8896E+00 2.1936E+00 2.5233E+00
2.2624E+00 2.1095E+00 2.2258E+00 2.1152E+00 2.0757E+00 2.1382E+00
2.4476E+00 2.7256E+00 2.2360E+00 2.4560E+00 2.5060E+00 2.5705E+00
2.4367E+00 2.5989E+00 2.6312E+00 2.5980E+00 2.7040E+00 2.7585E+00
2.7090E+00 2.5380E+00 2.6025E+00 2.6324E+00 2.7614E+00 2.7026E+00
2.7742E+00 2.7661E+00 2.8148E+00 2.8556E+00 2.8796E+00 2.8833E+00
2.9236E+00 2.8773E+00 3.0003E+00 2.8978E+00 2.9102E+00 2.9208E+00
3.1339E+00 2.9956E+00 3.0965E+00 3.1594E+00 3.0819E+00 3.1008E+00
3.0596E+00 3.3213E+00 3.2754E+00 3.1561E+00 3.2425E+00 3.3815E+00
3.3517E+00 3.4230E+00 3.4877E+00 3.3941E+00 3.4975E+00 3.6212E+00
3.4499E+00 3.4789E+00 3.5383E+00 3.5105E+00 3.6340E+00 3.6381E+00
3.7248E+00 3.6229E+00 3.7268E+00 3.7186E+00 3.7950E+00 3.9562E+00
3.9335E+00 3.8595E+00 3.8572E+00 3.9440E+00 4.0704E+00 4.0710E+00
4.1426E+00 4.0717E+00 4.1053E+00 4.2273E+00 4.0227E+00 4.0873E+00
4.3461E+00 4.1570E+00 4.2658E+00 4.1565E+00 4.3104E+00 4.3144E+00
4.2004E+00 4.2729E+00 4.2889E+00 4.4147E+00 4.3691E+00 4.3567E+00
4.3837E+00 4.3920E+00 4.4488E+00 4.4567E+00 4.5105E+00 4.5751E+00
4.4808E+00 4.5302E+00 4.5824E+00 4.5953E+00 4.6372E+00 4.7378E+00
mean non-local energy (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
8.7548E-01 9.1736E-01 -2.8743E+00 -3.3246E+00 -3.7536E+00 -3.6146E+00
-3.8105E+00 -1.9562E+00 -5.0243E+00 -5.1395E+00 -5.2890E+00 -4.1496E+00
-4.3993E+00 -2.1604E+00 -2.1509E+00 -1.5022E+00 -1.4978E+00 -1.5990E+00
2.3468E-01 7.9026E-02 -2.3724E-01 -2.1071E-01 -3.1193E-02 -3.0520E-01
-7.2405E-02 -1.3353E-01 -1.2644E-01 -4.3744E-01 -2.0219E-01 -9.4301E-02
-7.8429E-02 -1.3525E-01 -2.2420E-01 -1.5728E-01 -3.1127E-01 -1.0405E-01
-8.7891E-02 -1.3253E-01 -1.5627E-02 -2.9420E-01 -7.0894E-02 -5.7392E-02
-1.1019E-01 -2.4349E-01 -1.6284E-01 -2.7206E-02 -8.4466E-02 -4.0137E-01
-2.1381E-01 -1.2847E-02 -1.2646E-01 -7.5983E-02 -3.1517E-02 -1.2688E-02
-8.8459E-02 -3.2705E-01 -2.0759E-01 2.1746E-02 -5.1875E-02 -3.3407E-02
-2.1708E-03 -5.2186E-02 -2.2483E-02 -3.1936E-02 -2.6886E-02 5.1473E-02
-1.6179E-02 -2.7685E-02 -2.3345E-02 -4.3731E-02 1.7225E-01 -3.1195E-02
-3.6599E-02 -1.0643E-01 -7.5141E-02 -3.5092E-02 -4.3039E-02 -7.8511E-02
-2.0515E-02 -9.7650E-03 -5.3241E-02 3.9469E-02 -1.1366E-02 -3.5179E-02
-1.4026E-01 -8.5148E-02 -1.3860E-01 -3.7590E-02 1.5866E-02 9.2248E-04
-4.9543E-02 -4.4934E-02 -3.2536E-02 6.4716E-03 -7.4759E-02 -1.0399E-01
-5.3916E-02 -6.6442E-02 -4.9490E-02 1.0860E-01 -6.8392E-02 -2.0642E-02
4.7638E-02 -2.3520E-02 -3.3799E-02 6.6205E-03 -2.8081E-02 3.4005E-02
-2.5344E-02 -3.0545E-02 -2.2771E-02 -6.3116E-02 -2.2753E-02 -1.0829E-01
-2.2505E-02 -5.1162E-02 -1.0409E-01 3.0814E-02 -2.7182E-02 -1.2756E-02
-6.5151E-02 3.9315E-02 -7.0220E-02 -1.5564E-02 -3.1848E-02 -8.3485E-03
-5.0466E-02 4.6904E-02 -4.4071E-03 -2.3977E-02 -2.4774E-02 -4.0613E-02
5.6813E-03 -2.1362E-02 -2.8497E-02 4.0187E-02 1.6601E-02 3.4651E-02
3.0467E-03 1.1814E-02 1.1578E-02 4.9951E-02 -1.1905E-02 1.2527E-02
-4.6146E-03 1.9160E-02 -1.7682E-02 -1.6870E-02 -8.7269E-03 -1.7851E-02
Non-SCF iterations; k pt # 17 k= -0.25000 0.25000 -0.25000 band
residuals:
res: 2.12E+00 1.84E+00 1.98E+00 1.90E+00 1.93E+00 1.83E+00 2.15E+00
1.94E+00
res: 1.96E+00 1.72E+00 1.91E+00 2.31E+00 1.85E+00 2.03E+00 2.02E+00
2.25E+00
res: 1.92E+00 1.95E+00 2.02E+00 2.04E+00 1.97E+00 1.94E+00 1.85E+00
1.92E+00
res: 1.94E+00 1.97E+00 1.83E+00 2.02E+00 1.87E+00 1.96E+00 1.94E+00
1.64E+00
res: 1.81E+00 1.94E+00 1.68E+00 2.07E+00 2.04E+00 1.80E+00 2.18E+00
2.05E+00
res: 1.76E+00 1.84E+00 1.95E+00 1.62E+00 2.06E+00 1.80E+00 1.73E+00
1.91E+00
res: 1.86E+00 1.62E+00 1.73E+00 1.75E+00 1.77E+00 1.77E+00 1.88E+00
2.07E+00
res: 1.60E+00 1.99E+00 1.74E+00 1.66E+00 1.64E+00 1.78E+00 1.70E+00
1.96E+00
res: 1.53E+00 1.81E+00 1.97E+00 1.58E+00 1.65E+00 1.73E+00 1.64E+00
1.71E+00
res: 1.61E+00 1.80E+00 1.61E+00 1.96E+00 1.85E+00 1.51E+00 1.88E+00
1.63E+00
res: 1.82E+00 1.67E+00 1.62E+00 1.86E+00 1.35E+00 1.69E+00 1.60E+00
1.89E+00
res: 1.57E+00 1.71E+00 1.70E+00 1.75E+00 1.78E+00 1.56E+00 1.59E+00
1.52E+00
res: 1.65E+00 1.63E+00 1.69E+00 1.56E+00 1.51E+00 1.79E+00 1.49E+00
1.59E+00
res: 1.41E+00 1.65E+00 1.41E+00 1.62E+00 1.40E+00 1.60E+00 1.77E+00
1.47E+00
res: 1.36E+00 1.38E+00 1.34E+00 1.64E+00 1.47E+00 1.47E+00 1.49E+00
1.43E+00
res: 1.56E+00 1.54E+00 1.20E+00 1.67E+00 1.38E+00 1.45E+00 1.64E+00
1.69E+00
res: 1.34E+00 1.29E+00 1.43E+00 1.29E+00 1.31E+00 1.71E+00 1.29E+00
1.47E+00
res: 1.42E+00 1.30E+00 1.25E+00 1.58E+00 1.55E+00 1.15E+00 1.35E+00
1.46E+00
res: 1.28E+00 1.41E+00 1.18E+00 1.30E+00 1.25E+00 1.56E+00
ene: -6.49E-01 -6.11E-01 -2.02E-01 -1.80E-01 -1.62E-01 -1.58E-01 -1.38E-01
-1.09E-01
ene: -9.83E-02 -7.96E-02 -6.97E-02 -4.65E-02 -2.11E-02 2.17E-02 3.36E-02
4.74E-02
ene: 9.41E-02 1.25E-01 1.92E-01 2.72E-01 3.30E-01 3.88E-01 4.55E-01
4.91E-01
ene: 5.35E-01 5.53E-01 5.91E-01 7.00E-01 7.43E-01 8.31E-01 8.62E-01
9.16E-01
ene: 9.33E-01 9.65E-01 9.92E-01 1.04E+00 1.08E+00 1.10E+00 1.13E+00
1.18E+00
ene: 1.19E+00 1.24E+00 1.27E+00 1.34E+00 1.42E+00 1.47E+00 1.49E+00
1.51E+00
ene: 1.55E+00 1.60E+00 1.63E+00 1.65E+00 1.72E+00 1.74E+00 1.79E+00
1.80E+00
ene: 1.82E+00 1.87E+00 1.90E+00 1.92E+00 1.96E+00 1.99E+00 2.00E+00
2.02E+00
ene: 2.10E+00 2.11E+00 2.13E+00 2.13E+00 2.17E+00 2.19E+00 2.21E+00
2.24E+00
ene: 2.27E+00 2.31E+00 2.33E+00 2.37E+00 2.39E+00 2.40E+00 2.42E+00
2.44E+00
ene: 2.45E+00 2.49E+00 2.52E+00 2.56E+00 2.61E+00 2.62E+00 2.65E+00
2.67E+00
ene: 2.69E+00 2.71E+00 2.74E+00 2.76E+00 2.79E+00 2.81E+00 2.84E+00
2.89E+00
ene: 2.92E+00 2.93E+00 2.95E+00 2.97E+00 3.00E+00 3.04E+00 3.05E+00
3.07E+00
ene: 3.11E+00 3.12E+00 3.15E+00 3.19E+00 3.20E+00 3.23E+00 3.29E+00
3.31E+00
ene: 3.32E+00 3.36E+00 3.38E+00 3.43E+00 3.47E+00 3.49E+00 3.51E+00
3.54E+00
ene: 3.57E+00 3.60E+00 3.62E+00 3.65E+00 3.69E+00 3.70E+00 3.73E+00
3.78E+00
ene: 3.79E+00 3.82E+00 3.87E+00 3.90E+00 3.94E+00 4.00E+00 4.02E+00
4.04E+00
ene: 4.10E+00 4.13E+00 4.17E+00 4.21E+00 4.25E+00 4.28E+00 4.33E+00
4.35E+00
ene: 4.40E+00 4.44E+00 4.46E+00 4.52E+00 4.59E+00 4.70E+00
res: 1.33E-02 1.64E-02 1.43E-02 1.66E-02 1.67E-02 2.10E-02 2.20E-02
2.46E-02
res: 2.61E-02 2.48E-02 2.91E-02 3.73E-02 3.84E-02 3.77E-02 3.83E-02
4.68E-02
res: 4.36E-02 5.68E-02 3.87E-02 3.28E-02 2.11E-02 2.17E-02 2.67E-02
2.52E-02
res: 2.14E-02 3.04E-02 2.66E-02 1.55E-02 2.26E-02 2.16E-02 1.79E-02
2.04E-02
res: 1.70E-02 2.20E-02 1.94E-02 1.35E-02 1.58E-02 1.91E-02 2.81E-02
1.65E-02
res: 1.88E-02 2.29E-02 2.20E-02 1.81E-02 2.67E-02 1.51E-02 1.74E-02
2.00E-02
res: 2.09E-02 2.06E-02 1.85E-02 1.66E-02 1.29E-02 1.80E-02 1.23E-02
1.57E-02
res: 1.81E-02 1.64E-02 1.54E-02 1.89E-02 1.61E-02 1.95E-02 1.69E-02
2.05E-02
res: 1.55E-02 1.34E-02 1.58E-02 1.34E-02 1.63E-02 1.82E-02 1.03E-02
1.68E-02
res: 1.55E-02 1.78E-02 2.18E-02 2.06E-02 1.96E-02 2.09E-02 1.82E-02
1.99E-02
res: 2.26E-02 2.14E-02 2.82E-02 2.97E-02 1.89E-02 2.29E-02 2.60E-02
3.03E-02
res: 2.15E-02 1.77E-02 2.37E-02 2.68E-02 3.04E-02 2.55E-02 2.93E-02
2.33E-02
res: 2.54E-02 3.49E-02 2.82E-02 9.34E-02 2.88E-02 4.12E-02 3.32E-02
2.29E-02
res: 2.02E-02 2.75E-02 3.12E-02 4.06E-02 3.59E-02 3.23E-02 2.70E-02
3.59E-02
res: 4.57E-02 3.39E-02 3.16E-02 3.50E-02 3.41E-02 6.11E-02 3.43E-02
5.86E-02
res: 5.19E-02 4.91E-02 5.61E-02 5.84E-02 6.37E-02 7.48E-02 7.09E-02
6.63E-02
res: 6.36E-02 7.89E-02 7.43E-02 7.40E-02 9.00E-02 6.52E-02 6.60E-02
7.69E-02
res: 8.71E-02 8.32E-02 9.11E-02 9.21E-02 8.54E-02 9.99E-02 8.28E-02
8.69E-02
res: 1.14E-01 1.15E-01 1.13E-01 9.32E-02 1.43E-01 1.10E-01
ene: -7.05E-01 -6.87E-01 -2.92E-01 -2.85E-01 -2.74E-01 -2.72E-01 -2.68E-01
-2.67E-01
ene: -2.39E-01 -2.37E-01 -2.29E-01 -2.27E-01 -1.87E-01 -1.49E-01 -1.31E-01
-1.10E-01
ene: -8.20E-02 -7.84E-02 7.83E-02 1.72E-01 2.61E-01 3.03E-01 3.66E-01
4.12E-01
ene: 4.41E-01 4.64E-01 5.19E-01 6.41E-01 6.61E-01 7.54E-01 7.86E-01
8.45E-01
ene: 8.69E-01 8.81E-01 9.23E-01 9.73E-01 1.01E+00 1.01E+00 1.04E+00
1.11E+00
ene: 1.11E+00 1.16E+00 1.19E+00 1.27E+00 1.34E+00 1.41E+00 1.41E+00
1.44E+00
ene: 1.48E+00 1.53E+00 1.57E+00 1.60E+00 1.66E+00 1.67E+00 1.73E+00
1.76E+00
ene: 1.77E+00 1.81E+00 1.83E+00 1.85E+00 1.90E+00 1.94E+00 1.95E+00
1.96E+00
ene: 2.03E+00 2.07E+00 2.07E+00 2.09E+00 2.12E+00 2.14E+00 2.17E+00
2.18E+00
ene: 2.22E+00 2.25E+00 2.26E+00 2.30E+00 2.32E+00 2.33E+00 2.37E+00
2.38E+00
ene: 2.39E+00 2.43E+00 2.45E+00 2.47E+00 2.55E+00 2.57E+00 2.57E+00
2.58E+00
ene: 2.63E+00 2.66E+00 2.68E+00 2.69E+00 2.71E+00 2.74E+00 2.76E+00
2.82E+00
ene: 2.84E+00 2.86E+00 2.87E+00 2.92E+00 2.93E+00 2.96E+00 2.97E+00
3.01E+00
ene: 3.05E+00 3.06E+00 3.07E+00 3.10E+00 3.12E+00 3.15E+00 3.19E+00
3.23E+00
ene: 3.23E+00 3.27E+00 3.30E+00 3.33E+00 3.35E+00 3.38E+00 3.40E+00
3.44E+00
ene: 3.45E+00 3.48E+00 3.50E+00 3.51E+00 3.55E+00 3.57E+00 3.59E+00
3.64E+00
ene: 3.65E+00 3.67E+00 3.68E+00 3.70E+00 3.75E+00 3.76E+00 3.79E+00
3.84E+00
ene: 3.85E+00 3.87E+00 3.90E+00 3.96E+00 3.99E+00 4.01E+00 4.04E+00
4.06E+00
ene: 4.07E+00 4.09E+00 4.13E+00 4.14E+00 4.16E+00 4.20E+00
res: 1.10E-02 1.09E-02 1.80E-02 1.74E-02 1.77E-02 1.73E-02 1.35E-02
1.86E-02
res: 1.71E-02 1.38E-02 2.22E-02 2.36E-02 1.22E-02 1.17E-02 1.49E-02
1.40E-02
res: 1.07E-02 1.80E-02 1.15E-02 1.17E-02 6.84E-03 7.73E-03 1.04E-02
9.48E-03
res: 1.24E-02 8.50E-03 5.78E-03 6.77E-03 7.21E-03 1.00E-02 1.01E-02
6.90E-03
res: 7.38E-03 6.42E-03 6.79E-03 6.22E-03 1.01E-02 5.94E-03 6.48E-03
5.66E-03
res: 9.73E-03 8.84E-03 5.60E-03 7.92E-03 9.80E-03 8.02E-03 7.26E-03
6.11E-03
res: 6.27E-03 7.13E-03 6.23E-03 5.04E-03 5.57E-03 8.44E-03 9.41E-03
4.52E-03
res: 6.82E-03 8.22E-03 8.40E-03 6.56E-03 8.14E-03 7.21E-03 6.31E-03
5.36E-03
res: 9.95E-03 5.70E-03 5.44E-03 5.66E-03 1.10E-02 6.27E-03 6.97E-03
8.55E-03
res: 6.93E-03 7.37E-03 9.97E-03 1.16E-02 1.28E-02 9.25E-03 1.03E-02
1.00E-02
res: 6.11E-03 9.69E-03 1.24E-02 1.50E-02 1.10E-02 1.05E-02 1.64E-02
1.10E-02
res: 1.32E-02 8.73E-03 7.63E-03 1.06E-02 1.40E-02 1.61E-02 1.50E-02
1.70E-02
res: 1.42E-02 1.21E-02 1.81E-02 1.69E-02 2.42E-02 4.24E-02 3.63E-02
2.00E-02
res: 1.11E-02 1.39E-02 1.97E-02 1.89E-02 1.70E-02 1.89E-02 2.74E-02
1.46E-02
res: 2.45E-02 1.98E-02 1.95E-02 2.90E-02 3.23E-02 2.22E-02 2.75E-02
2.09E-02
res: 3.64E-02 3.85E-02 3.12E-02 3.83E-02 3.18E-02 3.33E-02 4.01E-02
3.58E-02
res: 4.66E-02 3.40E-02 4.23E-02 4.71E-02 4.69E-02 4.60E-02 4.81E-02
4.33E-02
res: 4.23E-02 4.76E-02 5.52E-02 5.33E-02 4.52E-02 5.30E-02 6.21E-02
4.59E-02
res: 5.98E-02 6.22E-02 5.95E-02 6.27E-02 4.89E-02 5.52E-02
ene: -7.05E-01 -6.87E-01 -2.92E-01 -2.85E-01 -2.74E-01 -2.72E-01 -2.68E-01
-2.67E-01
ene: -2.39E-01 -2.37E-01 -2.29E-01 -2.27E-01 -1.87E-01 -1.49E-01 -1.31E-01
-1.10E-01
ene: -8.20E-02 -7.84E-02 7.83E-02 1.72E-01 2.61E-01 3.03E-01 3.66E-01
4.12E-01
ene: 4.41E-01 4.64E-01 5.19E-01 6.41E-01 6.61E-01 7.54E-01 7.86E-01
8.45E-01
ene: 8.69E-01 8.81E-01 9.23E-01 9.73E-01 1.01E+00 1.01E+00 1.04E+00
1.11E+00
ene: 1.11E+00 1.16E+00 1.19E+00 1.27E+00 1.34E+00 1.41E+00 1.41E+00
1.44E+00
ene: 1.48E+00 1.53E+00 1.57E+00 1.60E+00 1.66E+00 1.67E+00 1.73E+00
1.76E+00
ene: 1.77E+00 1.81E+00 1.83E+00 1.85E+00 1.90E+00 1.94E+00 1.95E+00
1.96E+00
ene: 2.03E+00 2.07E+00 2.07E+00 2.09E+00 2.12E+00 2.14E+00 2.17E+00
2.18E+00
ene: 2.22E+00 2.25E+00 2.26E+00 2.30E+00 2.32E+00 2.33E+00 2.37E+00
2.38E+00
ene: 2.39E+00 2.43E+00 2.45E+00 2.47E+00 2.55E+00 2.57E+00 2.57E+00
2.58E+00
ene: 2.63E+00 2.66E+00 2.68E+00 2.69E+00 2.71E+00 2.74E+00 2.76E+00
2.82E+00
ene: 2.84E+00 2.86E+00 2.87E+00 2.92E+00 2.93E+00 2.96E+00 2.97E+00
3.01E+00
ene: 3.05E+00 3.06E+00 3.07E+00 3.10E+00 3.12E+00 3.15E+00 3.19E+00
3.23E+00
ene: 3.23E+00 3.27E+00 3.30E+00 3.33E+00 3.35E+00 3.38E+00 3.40E+00
3.44E+00
ene: 3.45E+00 3.48E+00 3.50E+00 3.51E+00 3.55E+00 3.57E+00 3.59E+00
3.64E+00
ene: 3.65E+00 3.67E+00 3.68E+00 3.70E+00 3.75E+00 3.76E+00 3.79E+00
3.84E+00
ene: 3.85E+00 3.87E+00 3.90E+00 3.96E+00 3.99E+00 4.01E+00 4.04E+00
4.06E+00
ene: 4.07E+00 4.09E+00 4.13E+00 4.14E+00 4.16E+00 4.20E+00
eigenvalues (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.0452E-01 -6.8721E-01 -2.9232E-01 -2.8508E-01 -2.7439E-01 -2.7166E-01
-2.6783E-01 -2.6693E-01 -2.3893E-01 -2.3692E-01 -2.2921E-01 -2.2670E-01
-1.8696E-01 -1.4894E-01 -1.3091E-01 -1.0967E-01 -8.2014E-02 -7.8444E-02
7.8276E-02 1.7217E-01 2.6088E-01 3.0320E-01 3.6578E-01 4.1215E-01
4.4071E-01 4.6369E-01 5.1935E-01 6.4052E-01 6.6073E-01 7.5410E-01
7.8605E-01 8.4521E-01 8.6868E-01 8.8138E-01 9.2292E-01 9.7344E-01
1.0084E+00 1.0104E+00 1.0371E+00 1.1097E+00 1.1111E+00 1.1560E+00
1.1942E+00 1.2721E+00 1.3404E+00 1.4066E+00 1.4147E+00 1.4378E+00
1.4822E+00 1.5330E+00 1.5698E+00 1.6030E+00 1.6633E+00 1.6676E+00
1.7257E+00 1.7557E+00 1.7687E+00 1.8100E+00 1.8306E+00 1.8505E+00
1.8968E+00 1.9350E+00 1.9475E+00 1.9558E+00 2.0300E+00 2.0660E+00
2.0750E+00 2.0898E+00 2.1157E+00 2.1392E+00 2.1677E+00 2.1820E+00
2.2163E+00 2.2521E+00 2.2560E+00 2.3021E+00 2.3193E+00 2.3338E+00
2.3708E+00 2.3815E+00 2.3871E+00 2.4299E+00 2.4452E+00 2.4703E+00
2.5516E+00 2.5663E+00 2.5699E+00 2.5850E+00 2.6303E+00 2.6649E+00
2.6766E+00 2.6941E+00 2.7138E+00 2.7360E+00 2.7592E+00 2.8164E+00
2.8419E+00 2.8601E+00 2.8686E+00 2.9210E+00 2.9323E+00 2.9632E+00
2.9711E+00 3.0098E+00 3.0543E+00 3.0560E+00 3.0695E+00 3.0965E+00
3.1195E+00 3.1512E+00 3.1861E+00 3.2250E+00 3.2324E+00 3.2704E+00
3.3011E+00 3.3278E+00 3.3490E+00 3.3831E+00 3.4007E+00 3.4389E+00
3.4542E+00 3.4802E+00 3.5021E+00 3.5067E+00 3.5502E+00 3.5654E+00
3.5885E+00 3.6376E+00 3.6515E+00 3.6744E+00 3.6836E+00 3.7035E+00
3.7520E+00 3.7596E+00 3.7891E+00 3.8447E+00 3.8530E+00 3.8707E+00
3.9011E+00 3.9581E+00 3.9882E+00 4.0142E+00 4.0388E+00 4.0582E+00
4.0686E+00 4.0857E+00 4.1302E+00 4.1405E+00 4.1558E+00 4.1953E+00
mean kinetic energy (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
5.7978E-01 6.7991E-01 3.0214E+00 2.9293E+00 3.9232E+00 3.7925E+00
3.8899E+00 3.6184E+00 4.7585E+00 4.8558E+00 4.9366E+00 4.8699E+00
3.6487E+00 3.0741E+00 3.1857E+00 3.0176E+00 3.2224E+00 3.2796E+00
1.2733E+00 1.4006E+00 1.3355E+00 1.2614E+00 1.3365E+00 1.0929E+00
1.2256E+00 1.3283E+00 1.1878E+00 1.3428E+00 1.4235E+00 1.4111E+00
1.3615E+00 1.6036E+00 1.5483E+00 1.4539E+00 1.6824E+00 1.4716E+00
2.1262E+00 1.7539E+00 2.0393E+00 1.8101E+00 1.9526E+00 1.8222E+00
1.8720E+00 1.8655E+00 1.9128E+00 2.0907E+00 2.1241E+00 1.9849E+00
2.3809E+00 2.3005E+00 2.3806E+00 2.1269E+00 2.1972E+00 2.4450E+00
2.5118E+00 2.4108E+00 2.3199E+00 2.4072E+00 2.4422E+00 2.4626E+00
2.4839E+00 2.5673E+00 2.4387E+00 2.5846E+00 2.6553E+00 2.6516E+00
2.7191E+00 2.7778E+00 2.6531E+00 2.8784E+00 2.6983E+00 2.6761E+00
2.8454E+00 2.7701E+00 2.7690E+00 2.7721E+00 2.7588E+00 2.9036E+00
3.0067E+00 3.0136E+00 2.8595E+00 2.9646E+00 2.9015E+00 3.0087E+00
3.0425E+00 3.0526E+00 3.1477E+00 3.1832E+00 3.1557E+00 3.1825E+00
3.2467E+00 3.1927E+00 3.2811E+00 3.1952E+00 3.2202E+00 3.3831E+00
3.3539E+00 3.3743E+00 3.4016E+00 3.4184E+00 3.4355E+00 3.4522E+00
3.4399E+00 3.4914E+00 3.5364E+00 3.6334E+00 3.5660E+00 3.6508E+00
3.5855E+00 3.7036E+00 3.7254E+00 3.7992E+00 3.7274E+00 3.9196E+00
3.7616E+00 3.8360E+00 3.9113E+00 4.0326E+00 3.9296E+00 4.0672E+00
4.0257E+00 3.9732E+00 3.9622E+00 4.0817E+00 4.2489E+00 4.2024E+00
4.1802E+00 4.1764E+00 4.2614E+00 4.2577E+00 4.2400E+00 4.2904E+00
4.2831E+00 4.2457E+00 4.3977E+00 4.3483E+00 4.3672E+00 4.4117E+00
4.4048E+00 4.4727E+00 4.4173E+00 4.5560E+00 4.5890E+00 4.5287E+00
4.5499E+00 4.5390E+00 4.6605E+00 4.6230E+00 4.6902E+00 4.7174E+00
mean non-local energy (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
8.8806E-01 9.1669E-01 -2.6685E+00 -2.5284E+00 -3.7428E+00 -3.5962E+00
-3.7037E+00 -3.3638E+00 -5.0583E+00 -5.1748E+00 -5.2497E+00 -5.1393E+00
-3.1471E+00 -2.1344E+00 -2.1362E+00 -1.5266E+00 -1.5358E+00 -1.6064E+00
2.4332E-01 8.8780E-02 -1.9023E-01 -2.0696E-01 -8.7816E-02 -1.8297E-01
-7.9791E-02 -1.2266E-01 -1.9068E-01 -1.4769E-01 -4.3930E-01 -1.8667E-01
-7.4396E-02 -3.1194E-01 -1.1470E-01 -1.1780E-01 -2.2862E-01 -1.3402E-01
-2.1662E-01 -9.3227E-02 -1.5429E-01 -6.0341E-02 -1.1665E-01 -6.3491E-02
-8.3895E-02 -1.2191E-01 -7.6801E-02 -2.7932E-01 -2.1993E-01 -7.2217E-02
-2.6776E-01 -1.4573E-01 -1.9561E-01 -6.1239E-02 -9.1550E-02 -1.0106E-01
-2.0834E-01 1.1325E-02 -1.0648E-02 -1.0960E-01 -8.4461E-03 8.0231E-02
-4.6966E-02 -7.6150E-02 -7.0562E-02 -6.2205E-02 -2.4509E-03 -5.1971E-02
-7.8385E-02 7.2359E-02 -4.9261E-02 8.0142E-03 -2.6156E-02 -3.7964E-02
3.0367E-03 -2.1437E-02 -2.5882E-02 -6.9665E-03 5.5454E-03 -4.4055E-02
-5.5996E-02 -1.2786E-01 3.8448E-03 -3.2621E-02 -3.3570E-02 -3.8949E-02
2.5760E-02 -5.3558E-02 -7.5647E-02 -1.1731E-01 -3.2800E-02 -4.3393E-02
-1.2345E-01 -3.7706E-02 -8.5676E-02 -3.9159E-02 -4.3096E-02 5.4639E-02
-1.5911E-02 -1.2452E-02 -6.6544E-02 -2.9765E-02 -4.8918E-02 -2.3157E-02
-3.1004E-02 -1.4311E-02 3.1411E-02 -2.0064E-02 2.3782E-02 -7.8017E-02
-4.3670E-02 -5.9250E-02 -8.2659E-03 -1.2856E-01 -3.2102E-02 3.3189E-02
-2.1632E-02 2.7674E-02 -7.3794E-02 -6.0161E-03 -2.8844E-02 4.9980E-03
5.1528E-03 -1.6673E-02 -1.2153E-05 -1.4267E-02 -6.6134E-02 3.1212E-03
-4.2161E-02 -4.5132E-02 -3.0928E-02 -4.7918E-02 -7.0328E-02 7.3890E-02
-5.0421E-02 -5.2716E-03 -2.7755E-02 -1.6026E-02 2.2367E-01 -1.9432E-02
-3.1852E-02 -5.3765E-03 -9.1394E-03 -7.3044E-03 -1.2759E-02 1.9251E-03
-1.2480E-02 1.1153E-02 -1.0309E-02 -4.7352E-03 -5.7875E-04 1.8916E-03
Non-SCF iterations; k pt # 18 k= -0.50000 0.25000 -0.25000 band
residuals:
res: 1.87E+00 2.15E+00 1.57E+00 1.98E+00 1.92E+00 2.01E+00 1.96E+00
2.16E+00
res: 2.18E+00 1.95E+00 2.41E+00 1.85E+00 1.98E+00 2.12E+00 1.77E+00
2.26E+00
res: 1.92E+00 1.98E+00 1.90E+00 1.87E+00 1.88E+00 1.84E+00 2.15E+00
2.19E+00
res: 2.19E+00 1.96E+00 1.65E+00 1.80E+00 2.13E+00 1.93E+00 2.24E+00
1.93E+00
res: 1.93E+00 2.03E+00 2.01E+00 2.11E+00 1.74E+00 1.86E+00 1.89E+00
2.28E+00
res: 1.91E+00 1.97E+00 1.95E+00 2.04E+00 1.85E+00 1.92E+00 1.92E+00
1.85E+00
res: 1.92E+00 1.67E+00 1.68E+00 1.92E+00 1.63E+00 1.67E+00 1.41E+00
2.01E+00
res: 1.73E+00 1.98E+00 1.63E+00 1.91E+00 1.84E+00 1.67E+00 1.84E+00
1.88E+00
res: 1.99E+00 1.70E+00 1.79E+00 1.67E+00 1.65E+00 1.85E+00 1.71E+00
2.00E+00
res: 1.96E+00 1.72E+00 1.91E+00 1.77E+00 1.83E+00 2.05E+00 1.85E+00
1.73E+00
res: 1.91E+00 1.70E+00 1.58E+00 1.71E+00 1.67E+00 1.47E+00 1.85E+00
1.53E+00
res: 1.74E+00 1.49E+00 1.48E+00 1.37E+00 1.62E+00 1.58E+00 1.68E+00
1.44E+00
res: 1.70E+00 1.31E+00 1.64E+00 1.60E+00 1.52E+00 1.59E+00 1.30E+00
1.60E+00
res: 1.62E+00 1.36E+00 1.61E+00 1.58E+00 1.54E+00 1.81E+00 1.75E+00
1.63E+00
res: 1.78E+00 1.94E+00 1.47E+00 1.49E+00 1.49E+00 1.38E+00 1.84E+00
1.77E+00
res: 1.60E+00 1.17E+00 1.38E+00 1.30E+00 1.30E+00 1.35E+00 1.65E+00
1.45E+00
res: 1.18E+00 1.24E+00 1.70E+00 1.29E+00 1.28E+00 1.53E+00 1.14E+00
1.43E+00
res: 1.15E+00 1.10E+00 1.23E+00 1.34E+00 1.14E+00 1.40E+00 1.67E+00
1.33E+00
res: 1.16E+00 1.33E+00 1.07E+00 1.15E+00 1.38E+00 1.25E+00
ene: -6.36E-01 -5.91E-01 -2.03E-01 -1.80E-01 -1.71E-01 -1.47E-01 -1.35E-01
-1.26E-01
ene: -1.03E-01 -8.59E-02 -7.50E-02 -6.06E-02 -2.85E-02 -8.60E-03 1.04E-02
4.67E-02
ene: 8.01E-02 1.32E-01 2.47E-01 2.98E-01 3.41E-01 3.66E-01 3.91E-01
4.31E-01
ene: 4.99E-01 5.84E-01 6.26E-01 7.09E-01 7.80E-01 8.33E-01 8.91E-01
9.30E-01
ene: 9.66E-01 1.01E+00 1.02E+00 1.06E+00 1.11E+00 1.11E+00 1.16E+00
1.24E+00
ene: 1.25E+00 1.33E+00 1.34E+00 1.38E+00 1.41E+00 1.45E+00 1.50E+00
1.52E+00
ene: 1.54E+00 1.58E+00 1.61E+00 1.64E+00 1.67E+00 1.69E+00 1.72E+00
1.74E+00
ene: 1.75E+00 1.78E+00 1.80E+00 1.85E+00 1.87E+00 1.89E+00 1.95E+00
1.97E+00
ene: 1.98E+00 2.02E+00 2.05E+00 2.08E+00 2.11E+00 2.15E+00 2.18E+00
2.21E+00
ene: 2.23E+00 2.24E+00 2.28E+00 2.31E+00 2.37E+00 2.40E+00 2.45E+00
2.50E+00
ene: 2.55E+00 2.57E+00 2.58E+00 2.63E+00 2.65E+00 2.69E+00 2.70E+00
2.73E+00
ene: 2.78E+00 2.78E+00 2.81E+00 2.83E+00 2.85E+00 2.88E+00 2.89E+00
2.91E+00
ene: 2.96E+00 3.00E+00 3.02E+00 3.04E+00 3.06E+00 3.08E+00 3.12E+00
3.14E+00
ene: 3.16E+00 3.19E+00 3.20E+00 3.22E+00 3.25E+00 3.28E+00 3.32E+00
3.35E+00
ene: 3.38E+00 3.41E+00 3.45E+00 3.46E+00 3.49E+00 3.54E+00 3.56E+00
3.59E+00
ene: 3.61E+00 3.63E+00 3.66E+00 3.69E+00 3.70E+00 3.75E+00 3.77E+00
3.79E+00
ene: 3.82E+00 3.85E+00 3.87E+00 3.89E+00 3.94E+00 3.96E+00 3.97E+00
4.02E+00
ene: 4.06E+00 4.09E+00 4.12E+00 4.13E+00 4.16E+00 4.23E+00 4.25E+00
4.29E+00
ene: 4.36E+00 4.42E+00 4.47E+00 4.48E+00 4.57E+00 4.63E+00
res: 1.05E-02 2.28E-02 1.51E-02 1.92E-02 1.61E-02 1.62E-02 1.65E-02
2.07E-02
res: 2.25E-02 2.40E-02 2.46E-02 3.04E-02 3.80E-02 4.44E-02 3.15E-02
3.87E-02
res: 5.34E-02 7.09E-02 2.15E-02 2.11E-02 2.23E-02 2.85E-02 1.97E-02
2.91E-02
res: 2.80E-02 1.60E-02 2.32E-02 2.63E-02 9.91E-03 2.78E-02 1.83E-02
2.20E-02
res: 1.83E-02 2.28E-02 1.39E-02 1.56E-02 1.20E-02 1.26E-02 2.04E-02
1.43E-02
res: 1.62E-02 1.52E-02 1.17E-02 1.29E-02 1.64E-02 1.89E-02 1.77E-02
2.20E-02
res: 1.09E-02 1.46E-02 1.79E-02 2.34E-02 1.13E-02 2.09E-02 1.71E-02
1.62E-02
res: 1.72E-02 2.26E-02 1.77E-02 2.28E-02 2.14E-02 2.65E-02 2.63E-02
2.20E-02
res: 2.62E-02 1.36E-02 1.74E-02 1.33E-02 1.94E-02 2.35E-02 2.02E-02
1.76E-02
res: 2.14E-02 2.43E-02 2.02E-02 2.86E-02 2.04E-02 1.65E-02 2.73E-02
2.68E-02
res: 2.49E-02 2.00E-02 2.55E-02 2.17E-02 1.70E-02 8.86E-02 8.99E-02
1.87E-02
res: 1.78E-02 1.96E-02 1.83E-02 2.61E-02 3.43E-02 2.45E-02 2.17E-02
3.07E-02
res: 2.77E-02 2.37E-02 3.29E-02 2.77E-02 3.21E-02 2.93E-02 4.06E-02
4.16E-02
res: 3.14E-02 2.76E-02 4.65E-02 4.35E-02 3.56E-02 4.54E-02 5.35E-02
3.42E-02
res: 5.06E-02 3.65E-02 3.47E-02 4.62E-02 4.76E-02 5.66E-02 6.93E-02
4.36E-02
res: 4.80E-02 6.95E-02 5.95E-02 6.17E-02 5.66E-02 7.42E-02 8.29E-02
6.88E-02
res: 8.00E-02 8.36E-02 8.78E-02 7.40E-02 8.00E-02 8.15E-02 9.95E-02
9.65E-02
res: 8.88E-02 9.77E-02 8.29E-02 8.35E-02 9.20E-02 9.31E-02 9.84E-02
8.97E-02
res: 1.16E-01 1.16E-01 1.40E-01 1.10E-01 1.22E-01 9.84E-02
ene: -6.90E-01 -6.81E-01 -2.84E-01 -2.83E-01 -2.70E-01 -2.68E-01 -2.58E-01
-2.56E-01
ene: -2.39E-01 -2.32E-01 -2.27E-01 -2.19E-01 -2.03E-01 -1.83E-01 -1.67E-01
-1.43E-01
ene: -1.19E-01 -9.96E-02 1.64E-01 2.14E-01 2.61E-01 2.64E-01 3.23E-01
3.38E-01
ene: 4.12E-01 5.15E-01 5.24E-01 6.17E-01 7.29E-01 7.41E-01 8.18E-01
8.54E-01
ene: 8.98E-01 9.15E-01 9.67E-01 9.99E-01 1.05E+00 1.07E+00 1.07E+00
1.17E+00
ene: 1.19E+00 1.27E+00 1.29E+00 1.32E+00 1.35E+00 1.38E+00 1.42E+00
1.44E+00
ene: 1.49E+00 1.52E+00 1.54E+00 1.55E+00 1.61E+00 1.62E+00 1.66E+00
1.66E+00
ene: 1.69E+00 1.70E+00 1.74E+00 1.77E+00 1.80E+00 1.81E+00 1.86E+00
1.91E+00
ene: 1.91E+00 1.97E+00 1.99E+00 2.03E+00 2.05E+00 2.07E+00 2.12E+00
2.15E+00
ene: 2.17E+00 2.18E+00 2.23E+00 2.23E+00 2.32E+00 2.34E+00 2.37E+00
2.43E+00
ene: 2.48E+00 2.50E+00 2.53E+00 2.56E+00 2.60E+00 2.67E+00 2.68E+00
2.69E+00
ene: 2.71E+00 2.73E+00 2.75E+00 2.76E+00 2.77E+00 2.82E+00 2.83E+00
2.84E+00
ene: 2.89E+00 2.93E+00 2.95E+00 2.96E+00 2.97E+00 3.02E+00 3.04E+00
3.05E+00
ene: 3.09E+00 3.11E+00 3.12E+00 3.13E+00 3.16E+00 3.18E+00 3.21E+00
3.26E+00
ene: 3.29E+00 3.31E+00 3.34E+00 3.37E+00 3.38E+00 3.42E+00 3.43E+00
3.49E+00
ene: 3.49E+00 3.50E+00 3.51E+00 3.56E+00 3.58E+00 3.61E+00 3.63E+00
3.64E+00
ene: 3.67E+00 3.69E+00 3.70E+00 3.75E+00 3.76E+00 3.77E+00 3.80E+00
3.81E+00
ene: 3.84E+00 3.85E+00 3.89E+00 3.90E+00 3.92E+00 3.93E+00 3.98E+00
4.00E+00
ene: 4.04E+00 4.06E+00 4.08E+00 4.09E+00 4.13E+00 4.21E+00
res: 9.30E-03 1.44E-02 1.53E-02 1.75E-02 1.40E-02 1.57E-02 1.44E-02
1.35E-02
res: 1.37E-02 2.66E-02 2.12E-02 1.73E-02 2.38E-02 1.13E-02 1.17E-02
1.33E-02
res: 1.38E-02 1.24E-02 9.66E-03 1.10E-02 9.28E-03 9.94E-03 8.61E-03
1.15E-02
res: 9.04E-03 7.41E-03 8.52E-03 8.34E-03 5.80E-03 9.41E-03 7.39E-03
7.05E-03
res: 7.81E-03 7.97E-03 4.69E-03 6.30E-03 6.17E-03 5.35E-03 8.55E-03
7.99E-03
res: 5.90E-03 7.78E-03 4.83E-03 7.32E-03 6.07E-03 8.19E-03 1.33E-02
6.56E-03
res: 5.34E-03 6.97E-03 6.07E-03 8.42E-03 6.81E-03 9.33E-03 7.99E-03
6.95E-03
res: 1.12E-02 3.89E-03 8.49E-03 1.08E-02 9.10E-03 1.02E-02 8.19E-03
6.19E-03
res: 8.78E-03 6.84E-03 8.05E-03 5.32E-03 9.05E-03 9.48E-03 8.67E-03
8.52E-03
res: 6.08E-03 6.48E-03 8.16E-03 1.58E-02 8.95E-03 1.19E-02 1.09E-02
1.07E-02
res: 1.25E-02 1.26E-02 8.20E-03 1.52E-02 1.07E-02 3.08E-02 4.38E-02
6.18E-02
res: 3.05E-02 1.63E-02 1.30E-02 1.98E-02 1.58E-02 1.15E-02 1.73E-02
1.32E-02
res: 1.96E-02 2.24E-02 1.78E-02 2.46E-02 2.11E-02 1.51E-02 1.67E-02
2.42E-02
res: 1.87E-02 2.62E-02 1.85E-02 2.54E-02 1.94E-02 2.64E-02 2.77E-02
2.33E-02
res: 2.92E-02 3.06E-02 2.83E-02 3.08E-02 2.98E-02 3.32E-02 3.65E-02
4.14E-02
res: 4.01E-02 4.56E-02 3.68E-02 4.38E-02 3.04E-02 3.76E-02 3.82E-02
4.69E-02
res: 4.81E-02 3.73E-02 4.85E-02 5.25E-02 4.14E-02 4.24E-02 5.77E-02
5.19E-02
res: 5.40E-02 5.58E-02 4.97E-02 5.71E-02 4.95E-02 5.45E-02 4.77E-02
4.86E-02
res: 6.08E-02 5.44E-02 5.90E-02 5.48E-02 6.24E-02 6.65E-02
ene: -6.90E-01 -6.81E-01 -2.84E-01 -2.83E-01 -2.70E-01 -2.68E-01 -2.58E-01
-2.56E-01
ene: -2.39E-01 -2.32E-01 -2.27E-01 -2.19E-01 -2.03E-01 -1.83E-01 -1.67E-01
-1.43E-01
ene: -1.19E-01 -9.96E-02 1.64E-01 2.14E-01 2.61E-01 2.64E-01 3.23E-01
3.38E-01
ene: 4.12E-01 5.15E-01 5.24E-01 6.17E-01 7.29E-01 7.41E-01 8.18E-01
8.54E-01
ene: 8.98E-01 9.15E-01 9.67E-01 9.99E-01 1.05E+00 1.07E+00 1.07E+00
1.17E+00
ene: 1.19E+00 1.27E+00 1.29E+00 1.32E+00 1.35E+00 1.38E+00 1.42E+00
1.44E+00
ene: 1.49E+00 1.52E+00 1.54E+00 1.55E+00 1.61E+00 1.62E+00 1.66E+00
1.66E+00
ene: 1.69E+00 1.70E+00 1.74E+00 1.77E+00 1.80E+00 1.81E+00 1.86E+00
1.91E+00
ene: 1.91E+00 1.97E+00 1.99E+00 2.03E+00 2.05E+00 2.07E+00 2.12E+00
2.15E+00
ene: 2.17E+00 2.18E+00 2.23E+00 2.23E+00 2.32E+00 2.34E+00 2.37E+00
2.43E+00
ene: 2.48E+00 2.50E+00 2.53E+00 2.56E+00 2.60E+00 2.67E+00 2.68E+00
2.69E+00
ene: 2.71E+00 2.73E+00 2.75E+00 2.76E+00 2.77E+00 2.82E+00 2.83E+00
2.84E+00
ene: 2.89E+00 2.93E+00 2.95E+00 2.96E+00 2.97E+00 3.02E+00 3.04E+00
3.05E+00
ene: 3.09E+00 3.11E+00 3.12E+00 3.13E+00 3.16E+00 3.18E+00 3.21E+00
3.26E+00
ene: 3.29E+00 3.31E+00 3.34E+00 3.37E+00 3.38E+00 3.42E+00 3.43E+00
3.49E+00
ene: 3.49E+00 3.50E+00 3.51E+00 3.56E+00 3.58E+00 3.61E+00 3.63E+00
3.64E+00
ene: 3.67E+00 3.69E+00 3.70E+00 3.75E+00 3.76E+00 3.77E+00 3.80E+00
3.81E+00
ene: 3.84E+00 3.85E+00 3.89E+00 3.90E+00 3.92E+00 3.93E+00 3.98E+00
4.00E+00
ene: 4.04E+00 4.06E+00 4.08E+00 4.09E+00 4.13E+00 4.21E+00
eigenvalues (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.8971E-01 -6.8129E-01 -2.8383E-01 -2.8326E-01 -2.6963E-01 -2.6799E-01
-2.5806E-01 -2.5638E-01 -2.3886E-01 -2.3187E-01 -2.2732E-01 -2.1931E-01
-2.0294E-01 -1.8342E-01 -1.6708E-01 -1.4310E-01 -1.1901E-01 -9.9555E-02
1.6422E-01 2.1403E-01 2.6150E-01 2.6427E-01 3.2274E-01 3.3839E-01
4.1236E-01 5.1492E-01 5.2375E-01 6.1665E-01 7.2882E-01 7.4125E-01
8.1840E-01 8.5377E-01 8.9756E-01 9.1466E-01 9.6744E-01 9.9873E-01
1.0511E+00 1.0661E+00 1.0747E+00 1.1702E+00 1.1858E+00 1.2672E+00
1.2932E+00 1.3212E+00 1.3455E+00 1.3790E+00 1.4165E+00 1.4387E+00
1.4909E+00 1.5187E+00 1.5447E+00 1.5532E+00 1.6106E+00 1.6195E+00
1.6575E+00 1.6647E+00 1.6925E+00 1.6992E+00 1.7356E+00 1.7654E+00
1.8045E+00 1.8056E+00 1.8595E+00 1.9081E+00 1.9113E+00 1.9741E+00
1.9893E+00 2.0326E+00 2.0520E+00 2.0725E+00 2.1235E+00 2.1484E+00
2.1706E+00 2.1782E+00 2.2273E+00 2.2333E+00 2.3150E+00 2.3408E+00
2.3689E+00 2.4305E+00 2.4753E+00 2.4975E+00 2.5270E+00 2.5608E+00
2.5972E+00 2.6670E+00 2.6773E+00 2.6942E+00 2.7123E+00 2.7291E+00
2.7498E+00 2.7595E+00 2.7739E+00 2.8240E+00 2.8277E+00 2.8436E+00
2.8889E+00 2.9325E+00 2.9548E+00 2.9605E+00 2.9732E+00 3.0216E+00
3.0378E+00 3.0456E+00 3.0945E+00 3.1088E+00 3.1249E+00 3.1267E+00
3.1616E+00 3.1757E+00 3.2138E+00 3.2592E+00 3.2908E+00 3.3123E+00
3.3394E+00 3.3724E+00 3.3790E+00 3.4203E+00 3.4251E+00 3.4880E+00
3.4923E+00 3.4969E+00 3.5059E+00 3.5598E+00 3.5765E+00 3.6056E+00
3.6315E+00 3.6386E+00 3.6662E+00 3.6914E+00 3.7025E+00 3.7488E+00
3.7624E+00 3.7690E+00 3.7991E+00 3.8105E+00 3.8380E+00 3.8466E+00
3.8854E+00 3.8968E+00 3.9160E+00 3.9272E+00 3.9797E+00 3.9969E+00
4.0395E+00 4.0649E+00 4.0797E+00 4.0920E+00 4.1312E+00 4.2139E+00
mean kinetic energy (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
6.6633E-01 7.1366E-01 2.9466E+00 2.9534E+00 3.4100E+00 3.6547E+00
3.8579E+00 4.0842E+00 4.7521E+00 4.8849E+00 4.9004E+00 4.8509E+00
3.4299E+00 3.5716E+00 2.7457E+00 2.6730E+00 3.0619E+00 3.0556E+00
1.4273E+00 1.4249E+00 1.6429E+00 1.7065E+00 1.2428E+00 1.4416E+00
1.3023E+00 1.3972E+00 1.2954E+00 1.3826E+00 1.3396E+00 1.4945E+00
1.6448E+00 1.7121E+00 1.4921E+00 1.6102E+00 1.5973E+00 1.7413E+00
1.7948E+00 1.7395E+00 1.8200E+00 1.6576E+00 1.6265E+00 1.8229E+00
1.9887E+00 1.8777E+00 2.0073E+00 2.0954E+00 2.3664E+00 2.1287E+00
2.0394E+00 2.2112E+00 2.1275E+00 2.0740E+00 2.2169E+00 2.1867E+00
2.2740E+00 2.2259E+00 2.2125E+00 2.2978E+00 2.2999E+00 2.3615E+00
2.5090E+00 2.4156E+00 2.6005E+00 2.6201E+00 2.4419E+00 2.6096E+00
2.7586E+00 2.6404E+00 2.5431E+00 2.7662E+00 2.7962E+00 2.7563E+00
2.7264E+00 2.7731E+00 2.8180E+00 2.9823E+00 2.9362E+00 3.0032E+00
2.9924E+00 3.0742E+00 3.0486E+00 3.0089E+00 3.0681E+00 3.2629E+00
3.1421E+00 3.1884E+00 3.2167E+00 3.2108E+00 3.2448E+00 3.2890E+00
3.2380E+00 3.3220E+00 3.2444E+00 3.3421E+00 3.4178E+00 3.3436E+00
3.4449E+00 3.4536E+00 3.6128E+00 3.4358E+00 3.5881E+00 3.6507E+00
3.5240E+00 3.6847E+00 3.6338E+00 3.6192E+00 3.7137E+00 3.7293E+00
3.6052E+00 3.7066E+00 3.7295E+00 3.9283E+00 3.7280E+00 3.7749E+00
3.7738E+00 3.8793E+00 3.8470E+00 3.9301E+00 3.9621E+00 4.0557E+00
4.0832E+00 4.0323E+00 4.0354E+00 4.1242E+00 4.0888E+00 4.2289E+00
4.2075E+00 4.1687E+00 4.1983E+00 4.1685E+00 4.1835E+00 4.1864E+00
4.1926E+00 4.2463E+00 4.3347E+00 4.3078E+00 4.3368E+00 4.3266E+00
4.3663E+00 4.3782E+00 4.4121E+00 4.3980E+00 4.4853E+00 4.5237E+00
4.5538E+00 4.6027E+00 4.5830E+00 4.6011E+00 4.6491E+00 4.7106E+00
mean non-local energy (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
9.0872E-01 9.2115E-01 -2.5512E+00 -2.5620E+00 -3.0990E+00 -3.4058E+00
-3.6885E+00 -3.9506E+00 -5.0434E+00 -5.1831E+00 -5.1827E+00 -5.0621E+00
-2.9187E+00 -3.0385E+00 -1.7263E+00 -1.3852E+00 -1.7760E+00 -1.4556E+00
9.7938E-02 -2.6101E-01 -2.8425E-01 -1.1455E-01 -1.2432E-01 -1.8263E-01
-9.4058E-02 -1.2249E-01 -2.5891E-04 -2.5458E-01 -1.9393E-01 -2.3956E-01
-1.0561E-01 -1.9264E-01 -1.0377E-01 -5.6757E-02 -7.5528E-02 -1.5387E-01
-8.8851E-02 -9.9705E-02 -1.6137E-01 -7.3178E-02 -6.5321E-02 -2.1518E-01
-2.0922E-01 -8.0552E-02 -6.8000E-02 -1.7207E-01 -3.5693E-01 -1.2039E-01
-8.8506E-02 -1.7330E-01 -1.0428E-01 -7.8085E-02 -1.3614E-01 -1.2087E-01
-1.5876E-01 -4.9006E-02 -6.4580E-02 -1.1352E-01 -1.1006E-01 -1.1214E-01
-1.1598E-01 -1.5964E-01 -9.2204E-02 -7.7276E-02 -1.0835E-01 2.0997E-02
-3.4000E-02 -8.7359E-02 -3.0622E-02 2.2177E-02 4.0349E-02 -3.4158E-02
-8.1870E-02 -9.0250E-02 -1.0237E-01 -2.6545E-02 -4.4352E-02 -4.2040E-02
-6.3110E-02 -1.0607E-01 -2.3549E-02 7.6719E-03 1.2017E-02 -5.4996E-02
2.9158E-02 -3.4973E-02 -3.7637E-02 -1.8783E-02 -6.1022E-02 -3.7878E-02
-6.1644E-02 -3.0797E-02 -5.5651E-03 -2.1394E-02 -1.6753E-02 -8.0186E-02
-3.6585E-02 2.2503E-02 -2.2180E-02 -1.3601E-04 6.7942E-03 5.2939E-02
7.2028E-03 -1.0721E-02 5.5006E-02 -6.6223E-02 -5.0502E-02 -5.8141E-03
-3.5769E-02 -2.4575E-02 -6.0567E-02 -2.7833E-02 5.8551E-03 -6.3733E-03
1.7017E-02 -9.5349E-03 -1.4364E-02 -1.4526E-02 -1.2546E-02 8.6765E-03
1.6628E-02 -8.7009E-03 3.2988E-03 -4.3362E-02 -3.2740E-02 -4.6220E-02
-2.2881E-02 -7.8093E-03 1.8677E-02 -3.8919E-04 3.7281E-03 2.7045E-02
3.1447E-02 2.2723E-02 3.1342E-02 2.8413E-03 -6.9080E-03 2.0356E-02
5.5804E-03 4.3941E-02 4.7976E-03 1.9493E-02 -1.8060E-02 -2.0612E-02
-2.5363E-02 1.4434E-02 -1.9827E-02 -3.5956E-02 8.2339E-03 -3.0021E-03
Non-SCF iterations; k pt # 19 k= 0.00000 0.50000 0.00000 band
residuals:
res: 1.79E+00 1.91E+00 1.82E+00 2.00E+00 2.01E+00 2.12E+00 2.10E+00
2.02E+00
res: 1.73E+00 1.54E+00 1.78E+00 1.86E+00 2.24E+00 1.93E+00 2.18E+00
2.10E+00
res: 1.81E+00 2.13E+00 2.05E+00 2.25E+00 1.72E+00 1.79E+00 1.79E+00
2.08E+00
res: 2.10E+00 2.02E+00 2.00E+00 2.19E+00 1.96E+00 2.01E+00 1.96E+00
1.92E+00
res: 1.90E+00 1.71E+00 2.39E+00 2.05E+00 1.96E+00 1.79E+00 1.90E+00
2.23E+00
res: 1.91E+00 2.12E+00 1.78E+00 1.80E+00 1.81E+00 1.85E+00 2.02E+00
1.90E+00
res: 1.58E+00 1.94E+00 1.89E+00 1.74E+00 1.86E+00 1.68E+00 1.95E+00
1.72E+00
res: 1.81E+00 1.84E+00 1.96E+00 1.83E+00 1.87E+00 1.78E+00 1.68E+00
1.65E+00
res: 1.80E+00 1.71E+00 1.91E+00 2.06E+00 1.60E+00 1.67E+00 1.76E+00
1.76E+00
res: 1.71E+00 1.53E+00 1.89E+00 1.93E+00 1.82E+00 1.81E+00 1.59E+00
1.43E+00
res: 1.76E+00 1.59E+00 1.70E+00 1.79E+00 1.75E+00 1.93E+00 1.68E+00
1.75E+00
res: 1.92E+00 1.54E+00 1.82E+00 1.77E+00 1.87E+00 1.57E+00 1.55E+00
1.33E+00
res: 1.92E+00 1.61E+00 1.64E+00 1.73E+00 1.63E+00 1.63E+00 1.49E+00
1.64E+00
res: 1.36E+00 1.80E+00 1.56E+00 1.75E+00 1.65E+00 1.39E+00 1.57E+00
1.75E+00
res: 1.76E+00 1.50E+00 1.77E+00 1.50E+00 1.54E+00 1.23E+00 1.63E+00
1.37E+00
res: 1.52E+00 1.42E+00 1.44E+00 1.39E+00 1.27E+00 1.29E+00 1.35E+00
1.45E+00
res: 1.57E+00 1.34E+00 1.46E+00 1.51E+00 1.23E+00 1.14E+00 1.37E+00
1.30E+00
res: 1.41E+00 1.12E+00 1.11E+00 1.33E+00 1.21E+00 1.24E+00 1.09E+00
1.46E+00
res: 1.45E+00 1.22E+00 1.42E+00 1.29E+00 1.03E+00 1.13E+00
ene: -6.29E-01 -6.12E-01 -2.01E-01 -1.94E-01 -1.67E-01 -1.52E-01 -1.43E-01
-1.32E-01
ene: -1.05E-01 -9.25E-02 -7.61E-02 -5.24E-02 -2.67E-02 -1.84E-02 1.65E-02
4.63E-02
ene: 7.15E-02 9.71E-02 2.19E-01 2.68E-01 3.06E-01 3.52E-01 4.18E-01
5.02E-01
ene: 5.22E-01 5.76E-01 6.04E-01 7.16E-01 7.39E-01 8.01E-01 8.70E-01
9.65E-01
ene: 9.79E-01 1.00E+00 1.04E+00 1.05E+00 1.08E+00 1.16E+00 1.22E+00
1.24E+00
ene: 1.26E+00 1.27E+00 1.30E+00 1.34E+00 1.35E+00 1.43E+00 1.45E+00
1.50E+00
ene: 1.53E+00 1.58E+00 1.59E+00 1.61E+00 1.68E+00 1.72E+00 1.78E+00
1.79E+00
ene: 1.83E+00 1.85E+00 1.88E+00 1.89E+00 1.90E+00 1.93E+00 1.94E+00
1.97E+00
ene: 2.00E+00 2.01E+00 2.05E+00 2.08E+00 2.12E+00 2.14E+00 2.18E+00
2.19E+00
ene: 2.20E+00 2.23E+00 2.27E+00 2.29E+00 2.30E+00 2.33E+00 2.36E+00
2.39E+00
ene: 2.42E+00 2.52E+00 2.57E+00 2.60E+00 2.62E+00 2.64E+00 2.72E+00
2.74E+00
ene: 2.76E+00 2.82E+00 2.85E+00 2.87E+00 2.88E+00 2.91E+00 2.94E+00
2.96E+00
ene: 2.98E+00 3.01E+00 3.03E+00 3.05E+00 3.07E+00 3.08E+00 3.11E+00
3.12E+00
ene: 3.16E+00 3.19E+00 3.22E+00 3.24E+00 3.29E+00 3.33E+00 3.36E+00
3.38E+00
ene: 3.40E+00 3.42E+00 3.44E+00 3.47E+00 3.48E+00 3.51E+00 3.54E+00
3.56E+00
ene: 3.57E+00 3.62E+00 3.64E+00 3.66E+00 3.69E+00 3.72E+00 3.75E+00
3.78E+00
ene: 3.81E+00 3.84E+00 3.85E+00 3.91E+00 3.92E+00 3.93E+00 3.95E+00
4.01E+00
ene: 4.04E+00 4.06E+00 4.08E+00 4.12E+00 4.15E+00 4.20E+00 4.25E+00
4.30E+00
ene: 4.32E+00 4.36E+00 4.41E+00 4.48E+00 4.55E+00 4.59E+00
res: 1.39E-02 1.48E-02 1.35E-02 1.28E-02 1.63E-02 1.84E-02 1.63E-02
1.88E-02
res: 1.98E-02 2.55E-02 2.52E-02 2.91E-02 3.37E-02 3.87E-02 4.66E-02
4.56E-02
res: 5.34E-02 4.97E-02 1.53E-02 2.02E-02 2.46E-02 2.65E-02 1.80E-02
2.38E-02
res: 2.37E-02 2.62E-02 2.05E-02 1.68E-02 2.03E-02 2.29E-02 1.77E-02
1.55E-02
res: 1.53E-02 2.06E-02 1.39E-02 1.72E-02 1.60E-02 2.00E-02 8.41E-03
9.56E-03
res: 1.16E-02 1.47E-02 1.47E-02 2.77E-02 2.08E-02 1.37E-02 1.60E-02
1.97E-02
res: 2.08E-02 1.91E-02 1.71E-02 2.14E-02 1.52E-02 1.72E-02 1.76E-02
1.79E-02
res: 1.38E-02 1.28E-02 1.25E-02 1.13E-02 2.32E-02 2.24E-02 2.44E-02
1.54E-02
res: 2.43E-02 1.52E-02 1.36E-02 2.35E-02 2.56E-02 1.23E-02 1.97E-02
2.22E-02
res: 2.30E-02 2.50E-02 9.60E-02 1.25E-02 1.79E-02 1.77E-02 1.89E-02
2.63E-02
res: 4.37E-02 1.79E-02 2.00E-02 2.22E-02 2.98E-02 2.69E-02 1.72E-02
1.52E-02
res: 2.15E-02 2.17E-02 1.76E-02 7.42E-02 2.39E-02 2.67E-02 2.24E-02
2.00E-02
res: 2.39E-02 2.71E-02 2.42E-02 2.93E-02 2.53E-02 4.45E-02 2.58E-02
4.15E-02
res: 2.51E-02 3.12E-02 4.51E-02 5.37E-02 3.54E-02 3.69E-02 3.42E-02
3.26E-02
res: 3.12E-02 4.06E-02 3.82E-02 3.58E-02 4.61E-02 4.51E-02 3.50E-02
4.12E-02
res: 5.88E-02 4.90E-02 4.65E-02 6.14E-02 5.68E-02 5.51E-02 4.76E-02
5.70E-02
res: 7.40E-02 6.76E-02 7.22E-02 8.09E-02 9.09E-02 8.57E-02 9.90E-02
7.94E-02
res: 9.67E-02 6.38E-02 7.43E-02 7.93E-02 8.68E-02 9.65E-02 9.83E-02
1.05E-01
res: 1.09E-01 9.27E-02 1.01E-01 1.04E-01 1.01E-01 1.32E-01
ene: -6.91E-01 -6.81E-01 -2.89E-01 -2.82E-01 -2.72E-01 -2.57E-01 -2.55E-01
-2.52E-01
ene: -2.37E-01 -2.32E-01 -2.28E-01 -2.25E-01 -2.05E-01 -1.99E-01 -1.69E-01
-1.47E-01
ene: -1.07E-01 -9.13E-02 1.57E-01 1.95E-01 2.25E-01 2.56E-01 3.39E-01
4.05E-01
ene: 4.41E-01 4.76E-01 5.33E-01 6.51E-01 6.58E-01 7.29E-01 8.08E-01
8.91E-01
ene: 9.11E-01 9.35E-01 9.82E-01 9.84E-01 1.01E+00 1.07E+00 1.18E+00
1.19E+00
ene: 1.20E+00 1.21E+00 1.24E+00 1.24E+00 1.28E+00 1.37E+00 1.38E+00
1.43E+00
ene: 1.45E+00 1.51E+00 1.53E+00 1.53E+00 1.62E+00 1.65E+00 1.71E+00
1.72E+00
ene: 1.78E+00 1.80E+00 1.82E+00 1.83E+00 1.84E+00 1.85E+00 1.85E+00
1.91E+00
ene: 1.93E+00 1.96E+00 1.99E+00 2.01E+00 2.06E+00 2.09E+00 2.11E+00
2.12E+00
ene: 2.12E+00 2.16E+00 2.24E+00 2.25E+00 2.26E+00 2.28E+00 2.30E+00
2.31E+00
ene: 2.33E+00 2.47E+00 2.51E+00 2.54E+00 2.54E+00 2.56E+00 2.68E+00
2.69E+00
ene: 2.71E+00 2.76E+00 2.80E+00 2.82E+00 2.83E+00 2.85E+00 2.88E+00
2.91E+00
ene: 2.93E+00 2.94E+00 2.95E+00 2.97E+00 3.00E+00 3.00E+00 3.04E+00
3.04E+00
ene: 3.10E+00 3.11E+00 3.12E+00 3.15E+00 3.23E+00 3.25E+00 3.28E+00
3.31E+00
ene: 3.32E+00 3.33E+00 3.34E+00 3.36E+00 3.40E+00 3.42E+00 3.43E+00
3.45E+00
ene: 3.48E+00 3.50E+00 3.51E+00 3.56E+00 3.57E+00 3.60E+00 3.64E+00
3.65E+00
ene: 3.66E+00 3.69E+00 3.70E+00 3.71E+00 3.75E+00 3.75E+00 3.80E+00
3.81E+00
ene: 3.82E+00 3.85E+00 3.86E+00 3.88E+00 3.90E+00 3.91E+00 3.92E+00
3.94E+00
ene: 3.98E+00 4.03E+00 4.07E+00 4.09E+00 4.12E+00 4.17E+00
res: 9.57E-03 9.85E-03 1.59E-02 1.24E-02 1.60E-02 1.35E-02 1.60E-02
2.03E-02
res: 1.60E-02 1.77E-02 1.98E-02 2.14E-02 1.33E-02 9.61E-03 1.14E-02
1.56E-02
res: 1.88E-02 1.37E-02 6.51E-03 9.70E-03 7.88E-03 9.23E-03 7.37E-03
9.86E-03
res: 9.73E-03 9.96E-03 5.47E-03 6.57E-03 8.34E-03 8.64E-03 6.80E-03
8.19E-03
res: 8.14E-03 7.60E-03 5.24E-03 5.20E-03 4.78E-03 7.73E-03 6.69E-03
4.56E-03
res: 4.95E-03 4.75E-03 9.40E-03 7.65E-03 7.23E-03 5.93E-03 9.92E-03
7.53E-03
res: 7.69E-03 8.78E-03 7.37E-03 7.38E-03 6.93E-03 7.07E-03 7.81E-03
8.65E-03
res: 5.22E-03 6.81E-03 7.27E-03 8.90E-03 7.29E-03 4.81E-03 1.01E-02
8.28E-03
res: 6.43E-03 7.49E-03 1.09E-02 7.36E-03 6.96E-03 8.68E-03 7.75E-03
1.06E-02
res: 8.11E-03 1.03E-02 1.08E-02 2.27E-02 3.29E-02 2.40E-02 2.11E-02
9.97E-03
res: 1.55E-02 1.11E-02 1.33E-02 1.17E-02 1.30E-02 1.13E-02 1.00E-02
1.54E-02
res: 8.29E-03 1.38E-02 1.21E-02 1.59E-02 2.32E-02 4.08E-02 2.68E-02
1.35E-02
res: 1.45E-02 1.95E-02 2.63E-02 2.36E-02 1.41E-02 2.15E-02 1.66E-02
2.09E-02
res: 1.74E-02 1.82E-02 2.15E-02 1.84E-02 1.82E-02 2.20E-02 2.40E-02
2.08E-02
res: 2.84E-02 2.29E-02 2.66E-02 2.68E-02 2.52E-02 2.32E-02 3.57E-02
3.55E-02
res: 2.37E-02 4.14E-02 3.81E-02 2.78E-02 3.39E-02 3.24E-02 3.35E-02
4.07E-02
res: 3.69E-02 4.43E-02 4.42E-02 4.54E-02 4.54E-02 5.40E-02 4.06E-02
4.15E-02
res: 4.88E-02 4.37E-02 4.73E-02 4.49E-02 4.54E-02 5.23E-02 5.00E-02
5.91E-02
res: 6.18E-02 5.57E-02 4.59E-02 5.26E-02 4.49E-02 5.39E-02
ene: -6.91E-01 -6.81E-01 -2.89E-01 -2.82E-01 -2.72E-01 -2.57E-01 -2.55E-01
-2.52E-01
ene: -2.37E-01 -2.32E-01 -2.28E-01 -2.25E-01 -2.05E-01 -1.99E-01 -1.69E-01
-1.47E-01
ene: -1.07E-01 -9.13E-02 1.57E-01 1.95E-01 2.25E-01 2.56E-01 3.39E-01
4.05E-01
ene: 4.41E-01 4.76E-01 5.33E-01 6.51E-01 6.58E-01 7.29E-01 8.08E-01
8.91E-01
ene: 9.11E-01 9.35E-01 9.82E-01 9.84E-01 1.01E+00 1.07E+00 1.18E+00
1.19E+00
ene: 1.20E+00 1.21E+00 1.24E+00 1.24E+00 1.28E+00 1.37E+00 1.38E+00
1.43E+00
ene: 1.45E+00 1.51E+00 1.53E+00 1.53E+00 1.62E+00 1.65E+00 1.71E+00
1.72E+00
ene: 1.78E+00 1.80E+00 1.82E+00 1.83E+00 1.84E+00 1.85E+00 1.85E+00
1.91E+00
ene: 1.93E+00 1.96E+00 1.99E+00 2.01E+00 2.06E+00 2.09E+00 2.11E+00
2.12E+00
ene: 2.12E+00 2.16E+00 2.24E+00 2.25E+00 2.26E+00 2.28E+00 2.30E+00
2.31E+00
ene: 2.33E+00 2.47E+00 2.51E+00 2.54E+00 2.54E+00 2.56E+00 2.68E+00
2.69E+00
ene: 2.71E+00 2.76E+00 2.80E+00 2.82E+00 2.83E+00 2.85E+00 2.88E+00
2.91E+00
ene: 2.93E+00 2.94E+00 2.95E+00 2.97E+00 3.00E+00 3.00E+00 3.04E+00
3.04E+00
ene: 3.10E+00 3.11E+00 3.12E+00 3.15E+00 3.23E+00 3.25E+00 3.28E+00
3.31E+00
ene: 3.32E+00 3.33E+00 3.34E+00 3.36E+00 3.40E+00 3.42E+00 3.43E+00
3.45E+00
ene: 3.48E+00 3.50E+00 3.51E+00 3.56E+00 3.57E+00 3.60E+00 3.64E+00
3.65E+00
ene: 3.66E+00 3.69E+00 3.70E+00 3.71E+00 3.75E+00 3.75E+00 3.80E+00
3.81E+00
ene: 3.82E+00 3.85E+00 3.86E+00 3.88E+00 3.90E+00 3.91E+00 3.92E+00
3.94E+00
ene: 3.98E+00 4.03E+00 4.07E+00 4.09E+00 4.12E+00 4.17E+00
eigenvalues (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.9103E-01 -6.8083E-01 -2.8919E-01 -2.8200E-01 -2.7157E-01 -2.5680E-01
-2.5506E-01 -2.5197E-01 -2.3651E-01 -2.3227E-01 -2.2805E-01 -2.2480E-01
-2.0475E-01 -1.9885E-01 -1.6870E-01 -1.4659E-01 -1.0658E-01 -9.1307E-02
1.5698E-01 1.9532E-01 2.2544E-01 2.5650E-01 3.3873E-01 4.0495E-01
4.4111E-01 4.7572E-01 5.3349E-01 6.5119E-01 6.5826E-01 7.2875E-01
8.0815E-01 8.9063E-01 9.1099E-01 9.3463E-01 9.8161E-01 9.8448E-01
1.0145E+00 1.0745E+00 1.1766E+00 1.1941E+00 1.2038E+00 1.2087E+00
1.2369E+00 1.2403E+00 1.2779E+00 1.3739E+00 1.3766E+00 1.4259E+00
1.4535E+00 1.5071E+00 1.5270E+00 1.5313E+00 1.6187E+00 1.6513E+00
1.7061E+00 1.7238E+00 1.7850E+00 1.8023E+00 1.8226E+00 1.8266E+00
1.8404E+00 1.8529E+00 1.8547E+00 1.9106E+00 1.9263E+00 1.9590E+00
1.9908E+00 2.0052E+00 2.0575E+00 2.0890E+00 2.1098E+00 2.1176E+00
2.1217E+00 2.1584E+00 2.2441E+00 2.2470E+00 2.2608E+00 2.2839E+00
2.2965E+00 2.3108E+00 2.3326E+00 2.4655E+00 2.5095E+00 2.5351E+00
2.5417E+00 2.5644E+00 2.6778E+00 2.6926E+00 2.7117E+00 2.7644E+00
2.8018E+00 2.8200E+00 2.8337E+00 2.8503E+00 2.8776E+00 2.9065E+00
2.9275E+00 2.9367E+00 2.9541E+00 2.9695E+00 3.0010E+00 3.0048E+00
3.0363E+00 3.0388E+00 3.1036E+00 3.1099E+00 3.1171E+00 3.1540E+00
3.2278E+00 3.2494E+00 3.2824E+00 3.3072E+00 3.3196E+00 3.3299E+00
3.3391E+00 3.3598E+00 3.3992E+00 3.4196E+00 3.4305E+00 3.4506E+00
3.4818E+00 3.4984E+00 3.5075E+00 3.5643E+00 3.5728E+00 3.6018E+00
3.6364E+00 3.6466E+00 3.6633E+00 3.6919E+00 3.6991E+00 3.7140E+00
3.7476E+00 3.7544E+00 3.7960E+00 3.8087E+00 3.8165E+00 3.8484E+00
3.8637E+00 3.8785E+00 3.8994E+00 3.9094E+00 3.9221E+00 3.9379E+00
3.9760E+00 4.0300E+00 4.0718E+00 4.0947E+00 4.1232E+00 4.1717E+00
mean kinetic energy (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
6.6124E-01 7.2198E-01 3.1396E+00 2.2118E+00 3.9806E+00 3.4343E+00
4.0986E+00 4.1742E+00 4.7393E+00 4.9203E+00 4.9756E+00 4.8683E+00
4.1678E+00 2.6053E+00 2.8201E+00 2.6197E+00 3.0758E+00 3.1039E+00
1.1578E+00 1.2704E+00 1.4011E+00 1.6249E+00 1.8668E+00 1.6660E+00
1.1634E+00 1.8134E+00 1.0835E+00 1.3834E+00 1.2745E+00 1.7753E+00
1.3196E+00 1.4924E+00 1.6522E+00 1.5082E+00 1.4966E+00 1.6044E+00
1.4351E+00 2.1810E+00 1.7397E+00 1.7408E+00 1.6951E+00 1.8061E+00
1.6476E+00 2.0851E+00 1.6492E+00 1.8270E+00 2.7006E+00 1.9980E+00
2.3590E+00 2.4810E+00 2.0320E+00 2.1796E+00 2.3535E+00 2.3517E+00
2.2950E+00 2.3479E+00 2.5183E+00 2.5100E+00 2.3225E+00 2.6337E+00
2.4082E+00 2.3445E+00 2.5257E+00 2.4887E+00 2.4748E+00 2.4625E+00
2.6823E+00 2.6841E+00 2.5665E+00 2.4842E+00 2.4549E+00 2.6428E+00
2.5723E+00 2.6936E+00 2.7388E+00 2.6937E+00 2.7570E+00 2.7443E+00
2.6966E+00 2.7356E+00 3.4682E+00 3.2043E+00 3.4213E+00 3.2498E+00
3.3070E+00 3.4496E+00 3.2711E+00 3.2192E+00 3.3148E+00 3.4332E+00
3.4398E+00 3.4480E+00 3.2956E+00 3.3198E+00 3.2898E+00 3.3116E+00
3.4498E+00 3.7161E+00 3.6567E+00 3.6293E+00 3.5202E+00 3.6242E+00
3.5993E+00 3.5365E+00 3.6724E+00 3.7519E+00 3.8110E+00 3.5945E+00
3.6500E+00 3.7192E+00 3.6817E+00 3.6629E+00 3.6748E+00 3.7760E+00
3.8258E+00 3.8178E+00 3.8623E+00 3.9770E+00 4.0054E+00 4.0426E+00
3.8473E+00 3.9277E+00 3.9176E+00 4.0062E+00 4.0087E+00 4.0591E+00
4.1648E+00 4.1413E+00 4.2322E+00 4.2973E+00 4.2626E+00 4.1743E+00
4.3077E+00 4.2409E+00 4.2731E+00 4.3285E+00 4.3306E+00 4.2892E+00
4.3539E+00 4.3994E+00 4.3772E+00 4.4218E+00 4.4501E+00 4.4634E+00
4.4254E+00 4.4771E+00 4.6036E+00 4.7098E+00 4.6983E+00 4.7133E+00
mean non-local energy (hartree) for 150 bands
after 3 non-SCF iterations with 4 CG line minimizations
9.0596E-01 9.1531E-01 -2.7953E+00 -1.6185E+00 -3.8423E+00 -3.0481E+00
-4.0525E+00 -4.0351E+00 -5.0380E+00 -5.2302E+00 -5.2956E+00 -5.1092E+00
-3.9822E+00 -1.6958E+00 -1.8160E+00 -1.2507E+00 -1.7383E+00 -1.4232E+00
1.5809E-01 -1.8499E-01 -4.4777E-01 -1.0124E-01 -2.3309E-01 -1.6971E-01
-2.6162E-01 -6.5445E-02 -4.0665E-02 4.2402E-02 -2.0130E-01 -3.0532E-01
-4.4524E-02 -6.5914E-02 -1.9520E-01 -1.3931E-01 -7.2920E-02 -2.7577E-02
-2.2620E-02 -2.0279E-01 -2.4913E-01 -1.2784E-01 -8.0215E-03 -8.9076E-02
-4.8851E-02 -5.2573E-01 -5.0412E-02 -4.7961E-03 -5.2625E-01 1.9445E-02
-4.3453E-01 -1.3765E-01 -3.1186E-02 3.3497E-02 -1.0735E-01 -2.6432E-01
-7.3821E-02 -8.5892E-02 5.1650E-02 -7.7642E-02 5.7006E-02 -2.7639E-01
-9.8442E-02 -1.1890E-01 -7.8038E-02 3.7959E-02 -1.2334E-01 -2.9245E-03
-9.5621E-02 -2.8274E-02 3.0929E-02 -3.4502E-02 -3.3962E-04 -1.0917E-01
2.7852E-03 -1.0329E-01 -6.6636E-02 -4.0332E-02 -4.2996E-02 -1.1364E-01
-5.5731E-02 -7.5466E-02 -4.6999E-02 -7.7702E-02 -2.1807E-01 9.3715E-03
-1.1683E-01 -1.1237E-01 -1.6066E-02 1.1208E-04 8.6193E-02 5.5504E-02
-4.5875E-02 3.5308E-02 9.6649E-03 1.0474E-02 2.7224E-03 2.0314E-02
-5.4515E-02 -2.4338E-03 -7.1729E-02 1.1177E-01 -1.3929E-01 -1.2505E-02
5.3781E-02 -1.2179E-02 1.0301E-01 -1.4176E-01 6.7169E-02 -5.3261E-03
-6.1233E-03 2.1060E-03 -3.9820E-03 -1.1079E-02 5.6821E-02 -4.8670E-02
-2.3715E-03 -5.3768E-02 -7.7490E-02 -3.2080E-02 -3.2210E-02 -5.8614E-02
-1.2842E-02 5.4060E-03 9.1761E-03 7.7085E-03 -1.0833E-02 8.1678E-02
-8.3144E-02 -3.1490E-02 1.4414E-03 4.3490E-03 -1.0001E-02 2.5085E-02
-7.3622E-02 -2.3173E-02 5.0053E-04 -1.5137E-02 -1.6375E-02 3.7190E-02
5.6133E-02 1.2500E-02 2.4587E-02 -6.9316E-03 -2.1858E-03 4.0873E-03
5.0738E-02 -7.7084E-03 -7.3359E-03 -1.2945E-02 -1.2616E-02 3.4591E-02
================================================================================
Calculating and writing out Kohn-Sham electronic Structure file
kssform 1
Using diagonalized wavefunctions and energies
Additional amount of memory required by "outstat" routine= 183.34 Mbytes.
Sorting g-vecs for an output of states on an unique "big" PW basis.
The inversion was not found in the symmetries list.
- outstat - WARNING:
GW prog. may give incorrect results !!
- outstat - ERROR:
Non-symmorphic operations still remain in the symmetries list
Program does not stop but _KSS file will not be created...
================================================================================
----iterations are completed or convergence reached----
outwf : write wavefunction to file ZnOo_DS2_WFK
gstate : exiting
================================================================================
== DATASET 3
==================================================================
mkfilename : getkss/=0, take file _KSS from output of DATASET 2.
iofn2 : deduce lmnmax = 8, lnmax = 2,
lmnmaxso= 8, lnmaxso= 2.
length of a real on this machine 8 ; dp= 8
Unit cell volume ucvol= 3.1030588E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
setshells: WARNING -
The value npwwfn= 300 given in the input file does not close the shell
The lower closed-shell is obtained for a value npwwfn= 299
This value will be adopted for the calculation.
setshells: WARNING -
The value npweps= 300 given in the input file does not close the shell
The lower closed-shell is obtained for a value npweps= 299
This value will be adopted for the calculation.
testing Kohn-Sham structure file:
ZnOo_DS2_KSS
KSS abinit double precision form
generated by ABINIT 4.1.2 header version 41
title of file:
Results from ABINIT code
Ab-initio plane waves calculation
number of atomic species 1
number of atoms 2
number of ang mom components 3
number of symmetry operations 24
number of plane waves 169
number of k-points 19
number of bands 100
warning: number of g-vectors found less then required;
calculation will proceed with NPWVEC = 169
NPWEPS = 169
NPWWFN = 169
warning: number of bands found less then required;
calculation will proceed with NBNDS = 100
Kohn Sham Structure double precision file
===============================================================================
ECHO of the ABINIT file header
First record :
codvsn,headform,fform = 4.1.2 41 502
Second record :
bantot,intxc,ixc,natom = 171 0 1 2
ngfft(1:3),nkpt = 20 20 20 19
nspden,nspinor = 1 1
nsppol,nsym,npsp,ntypat,occopt,pertcase= 1 48 1 1 1 0
ecut,ecutsm = 8.0000000000E+00 0.0000000000E+00
ecut_eff = 8.0000000000E+00
qptn(1:3) = 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00
rprimd(1:3,1) = 0.0000000000E+00 5.1085000000E+00
5.1085000000E+00
rprimd(1:3,2) = 5.1085000000E+00 0.0000000000E+00
5.1085000000E+00
rprimd(1:3,3) = 5.1085000000E+00 5.1085000000E+00
0.0000000000E+00
tphysel,tsmear = 0.0000000000E+00 4.0000000000E-02
Third record :
istwfk= 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1
nband = 9 9 9 9 9 9 9 9 9 9 9 9
9 9 9 9 9 9 9
npwarr= 290 286 285 284 297 289 286 278 288 295
286 283 303 302 296 283 290 280 272
so_typat= 1
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=
1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0
0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1
1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1
-1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0
0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1
0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0
1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0
-1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1
0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0
1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0
-1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1
0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0
0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1
1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1
-1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0
0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1
0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0
1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0
-1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1
0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1
0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0
1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0
-1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
0 0
type = 1 1
kptns = (max 50 k-points will be written)
-3.750000E-01 1.250000E-01 -2.500000E-01
-5.000000E-01 1.250000E-01 -3.750000E-01
-1.250000E-01 3.750000E-01 0.000000E+00
-2.500000E-01 3.750000E-01 -1.250000E-01
-1.250000E-01 1.250000E-01 0.000000E+00
-2.500000E-01 1.250000E-01 -1.250000E-01
-1.250000E-01 2.500000E-01 -1.250000E-01
-3.750000E-01 2.500000E-01 -1.250000E-01
-3.750000E-01 2.500000E-01 -3.750000E-01
-1.250000E-01 0.000000E+00 -1.250000E-01
-3.750000E-01 0.000000E+00 -3.750000E-01
0.000000E+00 0.000000E+00 0.000000E+00
-2.500000E-01 0.000000E+00 -2.500000E-01
-5.000000E-01 0.000000E+00 -5.000000E-01
0.000000E+00 2.500000E-01 0.000000E+00
-2.500000E-01 2.500000E-01 0.000000E+00
-2.500000E-01 2.500000E-01 -2.500000E-01
-5.000000E-01 2.500000E-01 -2.500000E-01
0.000000E+00 5.000000E-01 0.000000E+00
occ = 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 2.00
2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00
2.00 2.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 2.00
2.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00
0.00 0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00 0.00
0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00 0.00 0.00
0.00 0.00 0.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00
0.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00
2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 2.00
2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00
2.00 2.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 2.00
2.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00
0.00 0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00 0.00
0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00 0.00 0.00
0.00 0.00 0.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00
0.00
tnons =
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
znucl= 14.00
Pseudopotential info :
title= Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT
1994
znuclpsp= 14.00, zionpsp= 4.00, pspso= 1, pspdat=940714, pspcod= 1,
pspxc= 1
Last record :
residm,etot,fermie= 9.937971E-02 -8.872557074651E+00 0.000000E+00
xred =
0.000000E+00 0.000000E+00 0.000000E+00
2.500000E-01 2.500000E-01 2.500000E-01
End the ECHO of the ABINIT file header
===============================================================================
Results from ABINIT code
Ab-initio plane waves calculation
number of symmetries without inversion 24
number of bands 100
number of plane waves 169
number of shells 12
symmetry operations [reciprocal lattice units]:
1 0 0 0 -1 1 -1 0 0 0 1 -1 -1 0 0 0 -1 1 1 0 0 0 1
-1
0 1 0 0 -1 0 -1 0 1 1 0 -1 -1 1 0 1 -1 0 0 0 1 0 0
-1
0 0 1 1 -1 0 -1 1 0 0 0 -1 -1 0 1 0 -1 0 0 1 0 1 0
-1
-1 0 1 0 -1 0 1 0 -1 0 1 0 1 0 -1 0 -1 0 -1 0 1 0 1 0
-1 1 0 1 -1 0 0 0 -1 0 0 1 0 1 -1 0 -1 1 -1 0 0 1 0 0
-1 0 0 0 -1 1 0 1 -1 1 0 0 0 0 -1 1 -1 0 -1 1 0 0 0
1
0 0 -1 1 -1 0 0 0 1 -1 1 0 0 0 1 1 -1 0 0 0 -1 -1 1 0
0 1 -1 0 -1 1 1 0 0 -1 0 0 0 1 0 0 -1 0 1 0 -1 -1 0
1
1 0 -1 0 -1 0 0 1 0 -1 0 1 1 0 0 0 -1 1 0 1 -1 -1 0 0
translations
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
shell limit G-vectors [reduced coordinates]
1 1 1 ( 0 0 0)
2 9 2 ( -1 0 0) 3 ( 1 0 0) 4 ( 0 0 -1) 5 ( 0 0
1)
6 ( 1 1 1) 7 ( -1 -1 -1) 8 ( 0 -1 0) 9 ( 0 1
0)
3 15 10 ( -1 -1 0) 11 ( 1 1 0) 12 ( 1 0 1) 13 ( -1 0
-1)
14 ( 0 -1 -1) 15 ( 0 1 1)
4 27 16 ( 1 -1 0) 17 ( -1 1 0) 18 ( 1 1 2) 19 ( -1 -1
-2)
20 ( -1 -2 -1) 21 ( 1 2 1) 22 ( 1 0 -1) 23 ( -1 0
1)
24 ( 0 -1 1) 25 ( 0 1 -1) 26 ( 2 1 1) 27 ( -2 -1
-1)
5 51 28 ( -2 -1 0) 29 ( 2 1 0) 30 ( 1 1 -1) 31 ( -1 -1
1)
32 ( 2 2 1) 33 ( -2 -2 -1) 34 ( -1 -2 0) 35 ( 1 2
0)
36 ( 2 1 2) 37 ( -2 -1 -2) 38 ( 1 -1 1) 39 ( -1 1
-1)
40 ( -2 0 -1) 41 ( 2 0 1) 42 ( -1 0 -2) 43 ( 1 0
2)
44 ( 0 -1 -2) 45 ( 0 1 2) 46 ( -1 1 1) 47 ( 1 -1
-1)
48 ( 0 -2 -1) 49 ( 0 2 1) 50 ( 1 2 2) 51 ( -1 -2
-2)
6 59 52 ( -2 0 0) 53 ( 2 0 0) 54 ( 0 0 -2) 55 ( 0 0
2)
56 ( 2 2 2) 57 ( -2 -2 -2) 58 ( 0 -2 0) 59 ( 0 2
0)
7 65 60 ( -2 -2 0) 61 ( 2 2 0) 62 ( 2 0 2) 63 ( -2 0
-2)
64 ( 0 -2 -2) 65 ( 0 2 2)
8 89 66 ( 2 -1 0) 67 ( -2 1 0) 68 ( 1 1 3) 69 ( -1 -1
-3)
70 ( -2 -2 -3) 71 ( 2 2 3) 72 ( -1 2 0) 73 ( 1 -2
0)
74 ( -2 -3 -2) 75 ( 2 3 2) 76 ( 1 3 1) 77 ( -1 -3
-1)
78 ( 2 0 -1) 79 ( -2 0 1) 80 ( -1 0 2) 81 ( 1 0
-2)
82 ( 0 -1 2) 83 ( 0 1 -2) 84 ( 3 1 1) 85 ( -3 -1
-1)
86 ( 0 2 -1) 87 ( 0 -2 1) 88 ( -3 -2 -2) 89 ( 3 2
2)
9 113 90 ( -3 -2 -1) 91 ( 3 2 1) 92 ( 1 2 -1) 93 ( -1 -2
1)
94 ( 3 1 2) 95 ( -3 -1 -2) 96 ( 1 -1 2) 97 ( -1 1
-2)
98 ( 2 1 3) 99 ( -2 -1 -3) 100 ( 2 -1 1) 101 ( -2 1
-1)
102 ( -2 -1 1) 103 ( 2 1 -1) 104 ( 2 3 1) 105 ( -2 -3
-1)
106 ( 1 -1 -2) 107 ( -1 1 2) 108 ( -1 -3 -2) 109 ( 1 3
2)
110 ( -1 -2 -3) 111 ( 1 2 3) 112 ( -1 2 1) 113 ( 1 -2
-1)
10 137 114 ( -3 -1 0) 115 ( 3 1 0) 116 ( 1 1 -2) 117 ( -1 -1
2)
118 ( 3 3 2) 119 ( -3 -3 -2) 120 ( -1 -3 0) 121 ( 1 3
0)
122 ( 3 2 3) 123 ( -3 -2 -3) 124 ( 1 -2 1) 125 ( -1 2
-1)
126 ( -3 0 -1) 127 ( 3 0 1) 128 ( -1 0 -3) 129 ( 1 0
3)
130 ( 0 -1 -3) 131 ( 0 1 3) 132 ( -2 1 1) 133 ( 2 -1
-1)
134 ( 0 -3 -1) 135 ( 0 3 1) 136 ( 2 3 3) 137 ( -2 -3
-3)
11 145 138 ( -3 0 0) 139 ( 3 0 0) 140 ( 0 0 -3) 141 ( 0 0
3)
142 ( 3 3 3) 143 ( -3 -3 -3) 144 ( 0 -3 0) 145 ( 0 3
0)
12 169 146 ( -3 -2 0) 147 ( 3 2 0) 148 ( 2 2 -1) 149 ( -2 -2
1)
150 ( 3 3 1) 151 ( -3 -3 -1) 152 ( -2 -3 0) 153 ( 2 3
0)
154 ( 3 1 3) 155 ( -3 -1 -3) 156 ( 2 -1 2) 157 ( -2 1
-2)
158 ( -3 0 -2) 159 ( 3 0 2) 160 ( -2 0 -3) 161 ( 2 0
3)
162 ( 0 -2 -3) 163 ( 0 2 3) 164 ( -1 2 2) 165 ( 1 -2
-2)
166 ( 0 -3 -2) 167 ( 0 3 2) 168 ( 1 3 3) 169 ( -1 -3
-3)
vkbsign: 1.0 1.0 0.0
k eigenvalues [eV]
1 -3.54 -0.09 2.47 3.09 7.78 8.48 11.65 13.92 16.13
16.15
18.78 19.36 20.05 20.54 22.52 23.13 25.51 25.82 27.82
27.84
29.39 30.19 32.15 33.65 34.17 34.99 37.75 38.61 38.73
39.18
39.61 43.44 44.31 44.53 46.27 46.41 47.10 48.21 48.88
48.98
50.46 52.23 52.73 54.34 54.36 55.07 55.76 57.48 57.61
59.29
61.13 61.70 62.04 63.36 64.31 65.61 65.95 66.14 67.28
67.52
67.94 69.27 69.99 71.15 72.51 73.41 73.56 73.85 73.92
75.72
75.74 76.20 76.21 78.44 79.01 79.29 79.57 80.47 81.98
82.36
83.06 84.26 84.62 85.07 87.50 88.76 89.31 89.78 90.24
90.95
90.95 92.40 92.40 93.31 94.52 94.63 95.78 96.53 97.06
97.33
2 -1.88 -1.88 2.41 2.41 7.80 7.80 13.76 13.76 16.56
16.56
18.82 18.82 21.53 21.53 23.36 23.36 24.87 24.87 27.76
27.76
28.83 28.83 30.17 30.17 36.07 36.07 37.97 37.97 38.66
38.66
42.31 42.31 44.00 44.00 45.16 45.16 48.26 48.26 49.05
49.05
52.70 52.70 54.29 54.29 55.98 55.98 57.08 57.08 58.78
58.78
60.89 60.89 62.56 62.56 63.68 63.68 65.98 65.98 67.21
67.21
69.18 69.18 71.66 71.66 72.65 72.65 73.42 73.42 74.29
74.29
75.03 75.03 78.88 78.88 80.50 80.50 82.00 82.00 83.04
83.04
83.77 83.77 84.81 84.81 86.57 86.57 88.10 88.10 89.16
89.16
90.83 90.83 91.14 91.14 91.68 91.68 93.37 93.37 94.56
94.56
3 -3.96 -0.55 3.40 4.62 8.21 9.49 9.77 13.74 14.10
15.07
17.08 18.37 20.35 20.46 22.76 24.63 26.65 28.10 28.54
28.61
30.77 31.01 33.25 33.51 33.90 34.97 36.29 37.20 39.51
39.58
39.77 40.27 43.39 43.46 44.87 45.60 46.86 48.73 49.06
51.02
51.79 52.52 53.09 53.55 55.69 55.77 57.53 57.95 58.59
60.43
60.60 61.13 61.50 62.48 62.67 63.93 65.27 66.33 66.56
67.61
68.03 68.93 69.27 69.56 70.77 71.09 73.15 73.85 74.66
75.05
75.49 76.12 76.43 77.41 78.84 80.14 80.18 82.55 82.88
83.14
84.54 84.84 85.86 86.60 87.84 87.91 88.39 89.56 89.87
91.14
91.88 93.51 94.65 95.46 96.33 96.41 97.05 98.09 98.33
98.87
4 -3.25 -0.95 2.39 3.70 8.93 8.98 11.83 13.04 13.28
16.55
17.60 18.25 21.36 21.60 24.07 24.39 25.45 26.83 27.08
28.06
30.93 31.44 31.46 31.95 34.24 35.56 35.88 37.00 37.92
38.57
40.19 41.04 42.78 44.93 45.25 47.10 48.62 49.39 49.84
51.25
51.65 51.83 53.13 53.89 54.88 56.79 56.91 57.53 59.39
59.91
60.53 60.88 62.11 62.17 62.73 63.86 64.53 66.21 67.88
68.13
68.84 69.22 69.57 71.00 71.65 72.07 72.65 73.09 74.58
74.94
76.16 77.30 77.57 77.69 78.44 78.79 81.08 81.12 82.02
82.20
83.40 83.66 83.87 84.73 87.96 88.48 89.35 89.64 90.02
90.04
91.04 91.65 91.85 93.08 94.57 95.42 96.78 96.86 99.27
99.37
5 -5.62 3.20 4.24 5.62 8.91 9.01 9.23 11.38 12.32
14.00
15.44 17.05 18.25 20.46 23.69 23.90 26.82 27.31 27.79
29.14
32.23 32.68 34.73 36.44 37.05 37.89 38.54 40.00 40.02
40.70
42.19 42.21 43.31 44.45 45.49 45.56 46.50 48.30 48.88
48.99
49.82 50.05 50.16 51.87 52.65 53.55 54.01 54.31 54.63
56.95
58.45 58.48 58.57 59.54 59.79 61.19 61.64 65.77 65.80
67.36
67.63 68.44 70.93 72.58 73.59 74.35 74.49 76.28 76.85
77.11
78.11 79.24 80.95 81.69 81.96 83.84 84.53 84.59 85.63
86.29
86.71 86.74 87.95 88.03 89.82 89.85 90.72 91.37 91.54
91.55
92.68 92.78 94.01 94.03 94.49 94.79 95.69 96.69 97.68
97.84
6 -4.82 1.59 3.13 4.45 8.30 9.77 10.07 11.41 13.73
16.18
16.85 18.01 19.84 20.93 21.91 24.12 25.35 26.56 27.73
29.31
31.03 32.14 33.84 34.82 35.59 37.43 37.74 38.13 40.01
40.13
41.48 41.49 42.46 45.29 45.61 46.06 46.65 47.38 47.70
48.28
49.79 50.90 51.69 53.17 53.82 55.43 55.55 56.52 57.18
57.64
58.94 60.15 60.57 63.16 63.97 64.97 65.27 66.45 66.56
67.56
67.98 68.61 69.39 70.95 71.76 71.79 73.31 73.83 75.99
76.20
76.40 76.97 77.73 77.98 79.47 80.08 81.10 81.11 83.39
84.98
86.52 86.61 87.97 88.66 88.78 88.95 89.47 90.44 90.49
91.30
92.43 94.78 94.81 95.25 95.45 96.32 96.84 97.35 97.59
98.31
7 -4.59 0.56 4.04 4.29 8.10 9.52 10.38 11.35 15.18
15.36
15.72 19.21 19.47 21.18 22.63 23.58 24.57 28.06 28.55
29.46
30.70 31.64 33.47 35.01 36.08 36.25 36.51 37.64 39.07
39.37
40.99 41.88 43.15 44.11 44.82 45.24 47.19 48.63 48.73
49.12
50.25 50.91 52.26 53.09 53.63 55.38 56.06 57.50 58.39
58.59
60.29 60.62 62.61 63.36 63.40 64.70 65.51 66.22 66.52
67.52
67.96 68.04 68.46 69.72 70.70 71.00 72.27 73.46 73.91
75.07
76.10 77.38 78.77 78.91 79.52 81.66 81.85 82.41 83.58
84.68
85.23 85.99 86.60 86.88 87.95 88.27 89.16 89.80 90.80
92.00
92.63 93.49 93.96 95.34 95.80 96.34 96.64 97.77 98.09
98.87
8 -3.00 -0.70 1.58 3.27 8.72 10.43 11.10 12.94 13.79
15.20
20.09 20.13 20.44 22.30 22.50 24.44 25.14 25.93 27.20
27.96
29.36 30.58 31.73 33.01 34.21 34.94 35.24 37.39 37.68
38.12
41.22 43.50 43.62 44.62 45.05 46.65 48.83 49.69 49.89
50.26
50.69 52.47 52.78 53.62 55.62 56.31 56.83 58.59 59.15
60.28
60.69 61.19 62.64 62.83 63.23 64.33 64.43 65.22 66.12
67.23
67.74 68.31 69.58 72.09 72.41 72.82 73.62 74.95 75.43
75.99
76.26 76.54 77.19 78.09 79.34 80.22 80.50 80.77 81.87
82.29
82.80 84.63 85.24 86.12 86.35 86.61 86.82 87.30 88.82
90.31
91.65 91.82 92.37 92.83 92.84 95.89 96.53 96.80 97.37
98.34
9 -2.37 -1.37 1.50 3.44 7.02 9.99 13.39 13.93 14.05
14.56
20.45 21.08 21.52 21.65 21.70 22.97 25.69 25.83 27.53
27.57
28.51 29.08 31.23 31.88 34.96 35.12 35.42 37.26 40.51
40.55
41.08 41.16 42.43 43.90 44.76 46.65 48.57 48.74 50.28
50.47
52.45 52.82 53.65 54.39 54.93 55.65 57.94 58.06 58.66
58.92
60.81 60.91 60.95 61.37 62.50 63.86 66.11 67.54 67.64
68.45
69.25 70.08 70.13 71.43 71.53 71.95 72.02 72.65 73.75
75.62
76.18 77.59 77.75 78.99 79.41 79.97 80.18 80.22 82.53
82.83
83.63 85.49 85.50 85.72 86.32 86.64 88.05 88.89 88.93
89.81
90.88 91.13 91.50 91.71 92.60 93.40 93.87 94.05 94.18
95.68
10 -5.89 4.57 5.08 5.08 7.86 9.61 9.61 10.21 12.45
14.12
14.70 17.59 17.59 18.08 22.93 26.61 26.61 28.02 28.58
29.60
32.45 32.67 32.67 37.48 37.48 38.03 39.27 39.27 39.36
41.37
42.50 43.20 44.65 46.45 46.68 46.80 46.80 48.29 48.29
49.08
49.08 49.83 51.55 52.66 53.31 53.37 53.37 53.51 54.05
54.25
54.25 55.24 55.67 57.84 57.84 61.84 63.08 63.08 63.08
65.69
72.17 72.71 73.29 73.60 73.60 75.69 76.54 76.54 77.39
77.71
78.88 78.88 81.11 81.43 82.96 84.51 84.51 85.73 86.80
87.18
87.57 87.84 87.84 88.48 88.48 90.55 91.07 91.07 91.30
92.01
92.49 92.49 92.98 95.03 95.05 95.05 96.82 97.36 97.36
97.79
11 -3.74 0.13 3.25 3.25 6.42 7.35 13.98 13.98 16.46
16.53
19.09 19.09 19.35 21.34 21.89 22.67 22.67 24.51 29.39
29.70
30.12 30.12 31.17 33.40 35.02 35.02 35.02 40.33 41.01
41.01
41.98 42.63 43.29 45.96 45.96 46.04 46.04 47.15 48.37
49.28
49.61 49.61 51.27 51.70 55.83 55.83 57.10 57.52 59.09
60.72
61.45 61.45 61.62 62.99 62.99 63.72 66.36 66.55 67.63
67.63
69.40 69.75 70.99 70.99 71.08 73.15 73.15 73.98 74.88
76.26
77.32 77.44 78.51 78.51 79.10 79.10 79.81 80.91 80.95
82.52
83.19 83.19 83.88 83.88 84.87 86.42 86.42 88.07 89.51
89.59
93.85 93.85 94.44 95.10 95.94 97.24 97.24 98.83 98.83
99.70
12 -6.17 5.92 5.92 5.92 8.45 8.45 8.45 9.17 13.59
13.82
13.82 17.11 17.11 17.11 20.99 29.29 29.29 29.29 30.44
30.44
31.39 31.39 31.39 35.51 35.51 35.51 40.83 41.42 41.42
41.42
45.29 45.29 46.91 46.91 47.40 47.40 47.40 48.93 50.05
50.05
50.05 50.42 51.18 51.18 51.18 51.43 51.43 51.43 52.72
52.72
52.72 56.69 57.65 57.65 57.65 57.75 57.75 57.75 58.21
73.12
73.12 73.19 76.01 76.01 76.01 76.11 79.44 79.44 79.44
80.10
80.10 80.15 80.15 80.15 82.44 84.27 84.27 84.27 88.27
88.27
88.27 89.76 89.76 89.76 89.83 89.83 89.83 90.02 90.02
93.57
93.57 94.07 94.07 94.07 94.55 97.13 97.13 97.13 98.27
98.27
13 -5.07 2.38 3.98 3.98 6.95 8.97 11.67 11.67 13.87
15.00
17.12 18.95 18.95 19.59 23.33 23.33 24.51 26.07 26.87
30.96
32.29 33.28 33.28 35.44 35.44 35.81 36.10 40.63 41.00
41.69
41.69 43.37 43.37 43.42 44.73 45.33 46.94 46.94 47.68
49.82
49.82 50.28 50.80 52.85 53.19 53.19 54.23 55.49 56.94
57.23
57.32 57.32 60.42 62.69 63.75 63.75 67.42 67.66 68.05
68.05
69.29 69.49 69.71 69.71 70.98 73.12 73.45 73.98 73.98
76.37
77.36 77.36 77.67 79.90 79.90 80.57 81.24 81.38 83.40
84.01
84.01 86.10 87.61 87.61 87.80 89.12 90.88 90.88 92.25
93.59
93.59 93.70 95.41 96.27 96.27 97.09 97.55 98.06 98.06
98.17
14 -1.97 -1.97 3.00 3.00 6.51 6.51 15.95 15.95 17.08
17.08
18.63 18.63 18.73 18.73 24.84 24.84 25.59 25.59 26.21
26.21
27.10 27.10 31.71 31.71 35.47 35.47 39.99 39.99 40.10
40.10
42.15 42.15 42.75 42.75 45.70 45.70 46.85 46.85 47.73
47.73
51.46 51.46 54.96 54.96 55.49 55.49 57.03 57.03 60.92
60.92
62.85 62.85 63.08 63.08 63.12 63.12 63.89 63.89 66.40
66.40
67.47 67.47 67.68 67.68 75.57 75.57 75.97 75.97 76.27
76.27
78.74 78.74 79.02 79.02 79.52 79.52 81.56 81.56 82.14
82.14
82.48 82.48 82.95 82.95 85.10 85.10 85.15 85.15 88.13
88.13
88.21 88.21 91.04 91.04 95.78 95.78 97.25 97.25 98.24
98.24
15 -5.36 1.93 5.14 5.14 7.87 9.40 9.40 12.70 13.19
13.19
14.71 17.59 20.65 20.65 23.82 23.88 23.88 25.74 30.28
30.28
32.43 32.43 33.90 34.89 36.23 37.99 37.99 39.67 39.67
40.67
40.67 43.32 44.23 44.47 44.47 45.66 46.08 47.31 47.31
48.10
49.97 49.97 50.18 53.18 53.18 55.63 55.63 55.64 55.89
57.32
57.32 57.96 60.61 63.21 63.63 63.63 63.99 63.99 66.12
66.12
66.66 66.80 69.12 69.12 71.42 73.39 73.39 73.48 77.36
77.36
79.06 80.16 82.04 82.54 82.54 83.02 83.02 84.56 85.26
85.26
85.58 86.02 86.02 87.45 88.29 88.29 90.59 90.86 90.86
91.00
92.63 92.63 92.85 96.01 96.01 96.42 96.42 96.94 97.02
98.94
16 -4.09 0.39 2.07 4.56 8.29 10.69 11.02 11.97 12.44
15.52
18.46 19.19 19.28 22.56 23.26 23.32 24.74 27.18 27.75
30.01
30.60 31.46 32.57 33.09 33.39 35.26 36.51 37.17 40.16
40.64
41.94 42.88 43.47 43.60 44.18 44.64 44.94 47.08 49.59
50.17
50.78 52.55 54.64 55.31 56.33 56.46 56.77 56.95 57.93
58.36
59.60 61.18 61.70 62.34 63.57 63.69 64.28 66.28 66.47
67.49
67.84 68.06 70.53 70.84 71.03 72.43 73.29 74.11 74.20
74.80
76.58 77.65 78.14 78.75 78.87 80.61 80.95 81.22 82.24
83.05
83.85 83.90 84.46 86.28 86.45 87.85 89.19 90.06 90.71
90.78
91.72 93.10 93.79 94.89 96.17 96.65 97.57 97.63 98.32
98.38
17 -3.41 -0.53 2.30 3.66 7.34 10.32 11.62 11.85 16.07
16.58
18.23 18.54 18.79 22.73 23.82 24.55 25.36 25.53 25.86
28.75
29.86 31.21 31.41 33.60 35.12 35.44 35.44 36.70 38.15
40.38
40.83 42.29 42.73 43.62 44.71 46.40 48.52 49.45 50.81
50.84
51.42 52.23 52.54 53.78 54.84 54.92 55.70 56.93 57.90
58.79
60.22 61.34 61.88 64.33 64.41 64.64 66.48 66.88 67.24
68.09
68.82 69.49 69.53 70.81 71.01 71.98 72.61 73.15 74.75
74.78
75.28 76.10 77.35 77.70 79.24 79.29 79.46 81.57 81.80
83.43
84.03 84.51 84.92 86.21 86.32 88.44 88.54 88.70 89.51
90.45
91.34 92.04 93.15 94.05 95.05 96.11 96.72 96.72 97.12
98.09
18 -1.79 -1.79 1.96 1.96 10.14 10.14 10.88 10.88 16.55
16.55
18.98 18.98 22.38 22.38 24.37 24.37 24.91 24.91 25.94
25.94
29.64 29.64 33.59 33.59 33.66 33.66 34.67 34.67 39.05
39.05
42.67 42.67 44.12 44.12 46.36 46.36 49.38 49.38 49.91
49.91
52.57 52.57 53.59 53.59 54.89 54.89 55.99 55.99 61.22
61.22
61.78 61.78 62.38 62.38 63.12 63.12 66.46 66.46 66.54
66.54
69.38 69.38 70.32 70.32 71.16 71.16 71.21 71.21 76.83
76.83
77.06 77.06 79.56 79.56 81.38 81.38 81.64 81.64 82.46
82.46
82.95 82.95 83.12 83.12 87.74 87.74 88.19 88.19 88.39
88.39
89.34 89.34 92.97 92.97 94.67 94.67 94.93 94.93 95.07
95.07
19 -3.79 -1.16 4.69 4.69 7.38 9.24 9.24 13.45 16.68
16.68
17.11 17.30 17.30 18.65 25.30 25.82 27.78 27.78 27.98
27.98
31.61 32.67 32.67 33.32 33.32 34.09 37.36 38.31 38.31
38.52
39.08 39.08 41.73 42.65 47.19 47.19 47.99 48.61 48.61
49.16
51.75 53.60 53.60 54.93 54.93 55.93 59.18 59.18 59.52
59.97
59.97 60.16 62.55 62.55 62.99 64.71 64.71 65.63 66.32
66.32
68.43 68.43 70.14 70.70 71.38 71.70 72.78 72.78 73.90
73.90
74.08 75.08 78.78 78.78 79.02 79.17 79.17 81.50 81.50
83.37
83.37 83.61 83.84 88.75 88.75 89.53 90.47 90.60 90.60
91.71
94.11 94.77 94.77 96.55 96.55 96.98 97.16 97.16 98.89
99.34
test on the normalization of the wavefunctions
min sum_G |a(n,k,G)| = 0.900203
max sum_G |a(n,k,G)| = 0.999996
test on the orthogonalization of the wavefunctions
min sum_G a(n,k,G)* a(n",k,G) = 0.000000
max sum_G a(n,k,G)* a(n",k,G) = 0.061277
timing point number 10
-cpu time = 1.05 seconds
-real time = 1.43 seconds
Bravais lattice: fcc
a = 10.22 [au] 5.41 Angstrom
real-space lattice vectors in cartesians [au]:
0.00 5.11 5.11
5.11 0.00 5.11
5.11 5.11 0.00
calculated reciprocal lattice vectors in cartesians [au]:
-0.6150 0.6150 0.6150
0.6150 -0.6150 0.6150
0.6150 0.6150 -0.6150
brillouin zone volume = 0.9303 [au]
unit cell volume = 266.63 [au]
timing point number 20
-cpu time = 1.05 seconds
-real time = 1.43 seconds
shell g-vector radius [au]
0 1 0.000000
1 9 1.065166
2 15 1.229947
3 27 1.739408
4 51 2.039637
5 59 2.130331
6 65 2.459894
7 89 2.680608
8 113 2.750246
9 137 3.012743
shell probably closed at 169
setmesh : COMMENT -
Note that npwwfn is small with respect to npweps
or with respect to npwmat.
Such a small npwwfn is a waste:
You could raise npwwfn without loss in cpu time.
mesh size selected: 12 x 12 x 12
total size of FFT array, nr = 1728
G-table set up
timing point number 30
-cpu time = 1.06 seconds
-real time = 1.44 seconds
setting up r- and G-rotation tables
r-rotation tables set up
G-rotation tables set up
timing point number 40
-cpu time = 1.17 seconds
-real time = 1.55 seconds
identifying k-points
number of k-points in irreducible wedge (IBZ) 19
k-points [reciprocal lattice units] weights
1 -0.375000 0.125000 -0.250000 0.500000
2 -0.500000 0.125000 -0.375000 0.250000
3 -0.125000 0.375000 0.000000 0.500000
4 -0.250000 0.375000 -0.125000 0.500000
5 -0.125000 0.125000 0.000000 0.250000
6 -0.250000 0.125000 -0.125000 0.500000
7 -0.125000 0.250000 -0.125000 0.500000
8 -0.375000 0.250000 -0.125000 0.500000
9 -0.375000 0.250000 -0.375000 0.250000
10 -0.125000 0.000000 -0.125000 0.125000
11 -0.375000 0.000000 -0.375000 0.125000
12 0.000000 0.000000 0.000000 0.020833
13 -0.250000 0.000000 -0.250000 0.125000
14 -0.500000 0.000000 -0.500000 0.062500
15 0.000000 0.250000 0.000000 0.166667
16 -0.250000 0.250000 0.000000 0.250000
17 -0.250000 0.250000 -0.250000 0.500000
18 -0.500000 0.250000 -0.250000 0.125000
19 0.000000 0.500000 0.000000 0.083333
together with the 24 symmetry operations and inversion
have yielded 256 k-points in Brillouin Zone (BZ):
1-0.375 0.125-0.250 -0.375-0.125-0.500 0.375 0.125 0.500 0.375-0.125
0.250
5 0.375 0.500 0.125 -0.375-0.500-0.125 -0.375-0.250 0.125 0.375
0.250-0.125
9 0.125 0.500 0.375 -0.125-0.500-0.375 -0.125 0.250 0.375
0.125-0.250-0.375
13-0.125 0.375 0.250 -0.125-0.375-0.500 0.125 0.375 0.500
0.125-0.375-0.250
17 0.250 0.375-0.125 -0.500-0.375-0.125 -0.250-0.375 0.125 0.500 0.375
0.125
21-0.250 0.125-0.375 -0.500-0.125-0.375 0.250-0.125 0.375 0.500 0.125
0.375
25-0.500 0.125-0.375 -0.500-0.125-0.625 0.500 0.625 0.125
-0.500-0.625-0.125
29 0.125 0.625 0.500 -0.125-0.625-0.500 -0.125 0.500 0.375 0.125 0.500
0.625
33 0.375 0.500-0.125 -0.375-0.500 0.125 -0.375 0.125-0.500
-0.625-0.125-0.500
37-0.125 0.375 0.000 -0.375-0.375-0.500 0.125 0.125 0.500 0.375-0.125
0.000
41 0.125 0.500 0.125 -0.375-0.500-0.375 -0.125 0.000 0.375 0.375
0.000-0.125
45 0.000 0.375-0.125 -0.500-0.375-0.375 0.000-0.125 0.375 0.500 0.125
0.125
49 0.125-0.375 0.000 0.375 0.375 0.500 -0.125-0.125-0.500 -0.375 0.125
0.000
53-0.125-0.500-0.125 0.375 0.500 0.375 0.125 0.000-0.375 -0.375 0.000
0.125
57 0.000-0.375 0.125 0.500 0.375 0.375 0.000 0.125-0.375
-0.500-0.125-0.125
61-0.250 0.375-0.125 -0.500-0.375-0.625 0.250 0.125 0.625 0.500-0.125
0.125
65 0.250 0.625 0.125 -0.500-0.625-0.375 -0.250-0.125 0.375 0.500
0.125-0.125
69 0.125 0.625 0.250 -0.375-0.625-0.500 -0.125 0.125 0.500
0.375-0.125-0.250
73-0.125 0.500 0.125 -0.375-0.500-0.625 0.125 0.250 0.625
0.375-0.250-0.125
77 0.125 0.500-0.125 -0.625-0.500-0.375 -0.125-0.250 0.375 0.625 0.250
0.125
81-0.125 0.375-0.250 -0.625-0.375-0.500 0.125-0.125 0.500 0.625 0.125
0.250
85-0.125 0.125 0.000 -0.125-0.125-0.250 0.125 0.125 0.250 0.125-0.125
0.000
89 0.125 0.250 0.125 -0.125-0.250-0.125 -0.125 0.000 0.125 0.125
0.000-0.125
93 0.000 0.125-0.125 -0.250-0.125-0.125 0.000-0.125 0.125 0.250 0.125
0.125
97-0.250 0.125-0.125 -0.250-0.125-0.375 0.250 0.125 0.375 0.250-0.125
0.125
101 0.250 0.375 0.125 -0.250-0.375-0.125 -0.250-0.125 0.125 0.250
0.125-0.125
105 0.125 0.375 0.250 -0.125-0.375-0.250 -0.125 0.125 0.250
0.125-0.125-0.250
109-0.125 0.250 0.125 -0.125-0.250-0.375 0.125 0.250 0.375
0.125-0.250-0.125
113 0.125 0.250-0.125 -0.375-0.250-0.125 -0.125-0.250 0.125 0.375 0.250
0.125
117-0.125 0.125-0.250 -0.375-0.125-0.250 0.125-0.125 0.250 0.375 0.125
0.250
121-0.125 0.250-0.125 -0.375-0.250-0.375 0.125 0.000 0.375 0.375 0.000
0.125
125 0.125 0.375 0.000 -0.375-0.375-0.250 -0.125-0.125 0.250 0.375 0.125
0.000
129 0.000 0.375 0.125 -0.250-0.375-0.375 0.000 0.125 0.375
0.250-0.125-0.125
133 0.125-0.250 0.125 0.375 0.250 0.375 -0.125 0.000-0.375 -0.375
0.000-0.125
137-0.125-0.375 0.000 0.375 0.375 0.250 0.125 0.125-0.250 -0.375-0.125
0.000
141 0.000-0.375-0.125 0.250 0.375 0.375 0.000-0.125-0.375 -0.250 0.125
0.125
145-0.375 0.250-0.125 -0.375-0.250-0.625 0.375 0.250 0.625 0.375-0.250
0.125
149 0.375 0.625 0.250 -0.375-0.625-0.250 -0.375-0.125 0.250 0.375
0.125-0.250
153 0.250 0.625 0.375 -0.250-0.625-0.375 -0.250 0.125 0.375
0.250-0.125-0.375
157-0.250 0.375 0.125 -0.250-0.375-0.625 0.250 0.375 0.625
0.250-0.375-0.125
161 0.125 0.375-0.250 -0.625-0.375-0.250 -0.125-0.375 0.250 0.625 0.375
0.250
165-0.125 0.250-0.375 -0.625-0.250-0.375 0.125-0.250 0.375 0.625 0.250
0.375
169-0.375 0.250-0.375 -0.625-0.250-0.625 0.375 0.000 0.625 0.625 0.000
0.375
173 0.375 0.625 0.000 -0.625-0.625-0.250 -0.375-0.375 0.250 0.625 0.375
0.000
177 0.000 0.625 0.375 -0.250-0.625-0.625 0.000 0.375 0.625
0.250-0.375-0.375
181-0.125 0.000-0.125 0.125 0.000 0.125 0.125 0.125 0.000 -0.125-0.125
0.000
185 0.000 0.125 0.125 0.000-0.125-0.125 -0.375 0.000-0.375 0.375 0.000
0.375
189 0.375 0.375 0.000 -0.375-0.375 0.000 0.000 0.375 0.375
0.000-0.375-0.375
193 0.000 0.000 0.000 -0.250 0.000-0.250 0.250 0.000 0.250 0.250 0.250
0.000
197-0.250-0.250 0.000 0.000 0.250 0.250 0.000-0.250-0.250 -0.500
0.000-0.500
201 0.500 0.500 0.000 0.000 0.500 0.500 0.000 0.250 0.000
-0.250-0.250-0.250
205 0.000 0.000 0.250 0.250 0.000 0.000 0.000-0.250 0.000 0.250 0.250
0.250
209 0.000 0.000-0.250 -0.250 0.000 0.000 -0.250 0.250 0.000
-0.250-0.250-0.500
213 0.250 0.250 0.500 0.250-0.250 0.000 0.250 0.500 0.250
-0.250-0.500-0.250
217-0.250 0.000 0.250 0.250 0.000-0.250 0.000 0.250-0.250
-0.500-0.250-0.250
221 0.000-0.250 0.250 0.500 0.250 0.250 -0.250 0.250-0.250
-0.500-0.250-0.500
225 0.250 0.000 0.500 0.500 0.000 0.250 0.250 0.500 0.000
-0.500-0.500-0.250
229-0.250-0.250 0.250 0.500 0.250 0.000 0.000 0.500 0.250
-0.250-0.500-0.500
233 0.000 0.250 0.500 0.250-0.250-0.250 0.250-0.250 0.250 0.500 0.250
0.500
237-0.250 0.000-0.500 -0.500 0.000-0.250 -0.250-0.500 0.000 0.500 0.500
0.250
241 0.250 0.250-0.250 -0.500-0.250 0.000 0.000-0.500-0.250 0.250 0.500
0.500
245 0.000-0.250-0.500 -0.250 0.250 0.250 -0.500 0.250-0.250
-0.500-0.250-0.750
249 0.250 0.750 0.500 -0.250-0.750-0.500 -0.250 0.500 0.250 0.250 0.500
0.750
253 0.000 0.500 0.000 -0.500-0.500-0.500 0.000 0.000 0.500 0.500 0.000
0.000
timing point number 50
-cpu time = 1.22 seconds
-real time = 1.60 seconds
number of q-points found 19
find q-points q = k - k1 and translate in first BZ
q-points [reduced coordinates]
0.000010 0.000020 0.000030
0.000000 -0.250000 -0.250000
-0.250000 -0.250000 -0.500000
-0.250000 0.375000 0.375000
0.000000 0.375000 0.125000
0.500000 0.375000 0.625000
0.250000 0.375000 -0.125000
0.250000 0.500000 -0.250000
-0.500000 -0.500000 0.000000
0.125000 0.000000 -0.125000
-0.125000 0.000000 -0.125000
-0.125000 -0.250000 -0.375000
-0.125000 0.500000 0.375000
-0.500000 -0.500000 -0.250000
0.250000 0.375000 0.625000
0.000000 0.375000 0.375000
0.000000 0.000000 -0.250000
0.500000 0.375000 0.375000
0.500000 0.500000 0.500000
timing point number 60
-cpu time = 1.44 seconds
-real time = 1.81 seconds
FFT wavefunctions to real space
done
timing point number 70
-cpu time = 4.38 seconds
-real time = 7.21 seconds
total number of electrons = 8
Fermi level = 5.9151 eV
corresponding to occupation = 8.0000
Fermi level accuracy = 0.000000
Fermi level occupation = 2
calculating charge density
total number of electrons per unit cell = 7.9973
average of density, n = 0.0300
r_s = 1.9966
omega_plasma = 16.7060[eV]
timing point number 80
-cpu time = 4.65 seconds
-real time = 7.52 seconds
end of initialization
timing point number 90
-cpu time = 4.65 seconds
-real time = 7.52 seconds
----------------------
beginning of main loop
q-point number 1 q = ( 0.000010, 0.000020, 0.000030) [r.l.u.]
calculating coulombian potential
timing point number 100
-cpu time = 4.65 seconds
-real time = 7.52 seconds
limit q->0, including term <n,k|[Vnl,iqr]|n"k>
calculating chi0(q=(0,0,0),omega,G,G")
chi0(q= 1,omega=1,G,G")
1 2 3 4 5 6 7 8 9
1 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
2 0.000 -18.931 0.000 -0.246 0.000 -0.246 0.000 -0.246 0.000
0.000 0.000 4.491 0.000 0.310 0.000 0.310 0.000 0.311
3 0.000 0.000 -18.931 0.000 -0.246 0.000 -0.246 0.000 -0.246
0.000 -4.491 0.000 -0.310 0.000 -0.310 0.000 -0.311 0.000
4 0.000 -0.246 0.000 -18.931 0.000 -0.246 0.000 -0.246 0.000
0.000 0.000 0.310 0.000 4.491 0.000 0.311 0.000 0.311
5 0.000 0.000 -0.246 0.000 -18.931 0.000 -0.246 0.000 -0.246
0.000 -0.310 0.000 -4.491 0.000 -0.311 0.000 -0.311 0.000
6 0.000 -0.246 0.000 -0.246 0.000 -18.931 0.000 -0.246 0.000
0.000 0.000 0.310 0.000 0.311 0.000 4.491 0.000 0.311
7 0.000 0.000 -0.246 0.000 -0.246 0.000 -18.931 0.000 -0.246
0.000 -0.310 0.000 -0.311 0.000 -4.491 0.000 -0.311 0.000
8 0.000 -0.246 0.000 -0.246 0.000 -0.246 0.000 -18.931 0.000
0.000 0.000 0.311 0.000 0.311 0.000 0.311 0.000 4.491
9 0.000 0.000 -0.246 0.000 -0.246 0.000 -0.246 0.000 -18.931
0.000 -0.311 0.000 -0.311 0.000 -0.311 0.000 -4.491 0.000
chi0(q= 1,omega=2,G,G")
1 2 3 4 5 6 7 8 9
1 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
2 0.000 -7.833 0.000 -0.062 0.000 -0.062 0.000 -0.062 0.000
0.000 0.000 0.964 0.000 0.123 0.000 0.123 0.000 0.123
3 0.000 0.000 -7.833 0.000 -0.062 0.000 -0.062 0.000 -0.062
0.000 -0.964 0.000 -0.123 0.000 -0.123 0.000 -0.123 0.000
4 0.000 -0.062 0.000 -7.833 0.000 -0.062 0.000 -0.062 0.000
0.000 0.000 0.123 0.000 0.964 0.000 0.123 0.000 0.123
5 0.000 0.000 -0.062 0.000 -7.833 0.000 -0.062 0.000 -0.062
0.000 -0.123 0.000 -0.964 0.000 -0.123 0.000 -0.123 0.000
6 0.000 -0.062 0.000 -0.062 0.000 -7.833 0.000 -0.062 0.000
0.000 0.000 0.123 0.000 0.123 0.000 0.964 0.000 0.123
7 0.000 0.000 -0.062 0.000 -0.062 0.000 -7.833 0.000 -0.062
0.000 -0.123 0.000 -0.123 0.000 -0.964 0.000 -0.123 0.000
8 0.000 -0.062 0.000 -0.062 0.000 -0.062 0.000 -7.833 0.000
0.000 0.000 0.123 0.000 0.123 0.000 0.123 0.000 0.964
9 0.000 0.000 -0.062 0.000 -0.062 0.000 -0.062 0.000 -7.833
0.000 -0.123 0.000 -0.123 0.000 -0.123 0.000 -0.964 0.000
timing point number 110
-cpu time = 2584.19 seconds
-real time = 2587.54 seconds
epsilon(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 15.621 0.145 -0.145 -0.436 0.436 0.436 -0.436 -0.145 0.145
0.000 -0.145 -0.145 0.436 0.436 -0.436 -0.436 0.145 0.145
2 0.145 1.786 0.000 0.010 0.000 0.010 0.000 0.010 0.000
0.145 0.000 -0.187 0.000 -0.013 0.000 -0.013 0.000 -0.013
3 -0.145 0.000 1.786 0.000 0.010 0.000 0.010 0.000 0.010
0.145 0.187 0.000 0.013 0.000 0.013 0.000 0.013 0.000
4 -0.436 0.010 0.000 1.786 0.000 0.010 0.000 0.010 0.000
-0.436 0.000 -0.013 0.000 -0.187 0.000 -0.013 0.000 -0.013
5 0.436 0.000 0.010 0.000 1.786 0.000 0.010 0.000 0.010
-0.436 0.013 0.000 0.187 0.000 0.013 0.000 0.013 0.000
6 0.436 0.010 0.000 0.010 0.000 1.786 0.000 0.010 0.000
0.436 0.000 -0.013 0.000 -0.013 0.000 -0.187 0.000 -0.013
7 -0.436 0.000 0.010 0.000 0.010 0.000 1.786 0.000 0.010
0.436 0.013 0.000 0.013 0.000 0.187 0.000 0.013 0.000
8 -0.145 0.010 0.000 0.010 0.000 0.010 0.000 1.786 0.000
-0.145 0.000 -0.013 0.000 -0.013 0.000 -0.013 0.000 -0.187
9 0.145 0.000 0.010 0.000 0.010 0.000 0.010 0.000 1.786
-0.145 0.013 0.000 0.013 0.000 0.013 0.000 0.187 0.000
epsilon(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 1.828 0.020 -0.020 -0.060 0.060 0.060 -0.060 -0.020 0.020
0.000 -0.020 -0.020 0.060 0.060 -0.060 -0.060 0.020 0.020
2 0.020 1.325 0.000 0.003 0.000 0.003 0.000 0.003 0.000
0.020 0.000 -0.040 0.000 -0.005 0.000 -0.005 0.000 -0.005
3 -0.020 0.000 1.325 0.000 0.003 0.000 0.003 0.000 0.003
0.020 0.040 0.000 0.005 0.000 0.005 0.000 0.005 0.000
4 -0.060 0.003 0.000 1.325 0.000 0.003 0.000 0.003 0.000
-0.060 0.000 -0.005 0.000 -0.040 0.000 -0.005 0.000 -0.005
5 0.060 0.000 0.003 0.000 1.325 0.000 0.003 0.000 0.003
-0.060 0.005 0.000 0.040 0.000 0.005 0.000 0.005 0.000
6 0.060 0.003 0.000 0.003 0.000 1.325 0.000 0.003 0.000
0.060 0.000 -0.005 0.000 -0.005 0.000 -0.040 0.000 -0.005
7 -0.060 0.000 0.003 0.000 0.003 0.000 1.325 0.000 0.003
0.060 0.005 0.000 0.005 0.000 0.040 0.000 0.005 0.000
8 -0.020 0.003 0.000 0.003 0.000 0.003 0.000 1.325 0.000
-0.020 0.000 -0.005 0.000 -0.005 0.000 -0.005 0.000 -0.040
9 0.020 0.000 0.003 0.000 0.003 0.000 0.003 0.000 1.325
-0.020 0.005 0.000 0.005 0.000 0.005 0.000 0.040 0.000
epsilon^-1(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 0.071 -0.005 0.005 0.016 -0.016 -0.016 0.016 0.005 -0.005
0.000 0.005 0.005 -0.016 -0.016 0.016 0.016 -0.005 -0.005
2 -0.005 0.589 0.000 0.000 0.000 0.005 0.000 0.002 0.000
-0.005 0.000 0.052 0.000 0.000 0.000 -0.005 0.000 -0.002
3 0.005 0.000 0.589 0.000 0.000 0.000 0.005 0.000 0.002
-0.005 -0.052 0.000 0.000 0.000 0.005 0.000 0.002 0.000
4 0.016 0.000 0.000 0.596 0.000 -0.005 0.000 0.005 0.000
0.016 0.000 0.000 0.000 0.045 0.000 0.005 0.000 -0.005
5 -0.016 0.000 0.000 0.000 0.596 0.000 -0.005 0.000 0.005
0.016 0.000 0.000 -0.045 0.000 -0.005 0.000 0.005 0.000
6 -0.016 0.005 0.000 -0.005 0.000 0.596 0.000 0.000 0.000
-0.016 0.000 -0.005 0.000 0.005 0.000 0.045 0.000 0.000
7 0.016 0.000 0.005 0.000 -0.005 0.000 0.596 0.000 0.000
-0.016 0.005 0.000 -0.005 0.000 -0.045 0.000 0.000 0.000
8 0.005 0.002 0.000 0.005 0.000 0.000 0.000 0.589 0.000
0.005 0.000 -0.002 0.000 -0.005 0.000 0.000 0.000 0.052
9 -0.005 0.000 0.002 0.000 0.005 0.000 0.000 0.000 0.589
0.005 0.002 0.000 0.005 0.000 0.000 0.000 -0.052 0.000
epsilon^-1(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 0.556 -0.008 0.008 0.025 -0.025 -0.025 0.025 0.008 -0.008
0.000 0.008 0.008 -0.025 -0.025 0.025 0.025 -0.008 -0.008
2 -0.008 0.764 0.000 0.000 0.000 0.001 0.000 0.000 0.000
-0.008 0.000 0.020 0.000 0.002 0.000 0.000 0.000 0.001
3 0.008 0.000 0.764 0.000 0.000 0.000 0.001 0.000 0.000
-0.008 -0.020 0.000 -0.002 0.000 0.000 0.000 -0.001 0.000
4 0.025 0.000 0.000 0.766 0.000 -0.002 0.000 0.001 0.000
0.025 0.000 0.002 0.000 0.019 0.000 0.003 0.000 0.000
5 -0.025 0.000 0.000 0.000 0.766 0.000 -0.002 0.000 0.001
0.025 -0.002 0.000 -0.019 0.000 -0.003 0.000 0.000 0.000
6 -0.025 0.001 0.000 -0.002 0.000 0.766 0.000 0.000 0.000
-0.025 0.000 0.000 0.000 0.003 0.000 0.019 0.000 0.002
7 0.025 0.000 0.001 0.000 -0.002 0.000 0.766 0.000 0.000
-0.025 0.000 0.000 -0.003 0.000 -0.019 0.000 -0.002 0.000
8 0.008 0.000 0.000 0.001 0.000 0.000 0.000 0.764 0.000
0.008 0.000 0.001 0.000 0.000 0.000 0.002 0.000 0.020
9 -0.008 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.764
0.008 -0.001 0.000 0.000 0.000 -0.002 0.000 -0.020 0.000
dielectric constant = 14.1058
dielectric constant without local fields = 15.6214
timing point number 190
-cpu time = 2584.75 seconds
-real time = 2589.59 seconds
q-point number 2 q = ( 0.000000,-0.250000,-0.250000) [r.l.u.]
calculating coulombian potential
timing point number 200
-cpu time = 2584.75 seconds
-real time = 2589.59 seconds
calculating chi0(q,omega,G,G")
trying to allocate wavefunctions in real space
allocated
chi0(q= 2,omega=1,G,G")
1 2 3 4 5 6 7 8 9
1 -11.544 -0.260 -2.323 -2.323 -0.260 -0.260 -2.323 -2.323 -0.260
0.000 0.260 -2.323 2.323 -0.260 0.260 -2.323 2.323 -0.260
2 -0.260 -19.278 0.000 -0.485 0.000 1.708 0.000 -0.485 0.000
-0.260 0.000 3.051 0.000 0.376 0.000 0.360 0.000 0.376
3 -2.323 0.000 -19.090 0.000 -0.485 0.000 -0.410 0.000 -0.485
2.323 -3.051 0.000 0.162 0.000 -0.360 0.000 0.162 0.000
4 -2.323 -0.485 0.000 -19.090 0.000 -0.485 0.000 -0.410 0.000
-2.323 0.000 -0.162 0.000 3.051 0.000 -0.162 0.000 0.360
5 -0.260 0.000 -0.485 0.000 -19.279 0.000 -0.485 0.000 1.708
0.260 -0.376 0.000 -3.051 0.000 -0.376 0.000 -0.360 0.000
6 -0.260 1.708 0.000 -0.485 0.000 -19.278 0.000 -0.485 0.000
-0.260 0.000 0.360 0.000 0.376 0.000 3.051 0.000 0.376
7 -2.323 0.000 -0.410 0.000 -0.485 0.000 -19.090 0.000 -0.485
2.323 -0.360 0.000 0.162 0.000 -3.051 0.000 0.162 0.000
8 -2.323 -0.485 0.000 -0.410 0.000 -0.485 0.000 -19.090 0.000
-2.323 0.000 -0.162 0.000 0.360 0.000 -0.162 0.000 3.051
9 -0.260 0.000 -0.485 0.000 1.708 0.000 -0.485 0.000 -19.279
0.260 -0.376 0.000 -0.360 0.000 -0.376 0.000 -3.051 0.000
chi0(q= 2,omega=2,G,G")
1 2 3 4 5 6 7 8 9
1 -1.435 0.084 -0.439 -0.438 0.084 0.084 -0.439 -0.438 0.084
0.000 -0.083 -0.438 0.438 0.083 -0.083 -0.438 0.439 0.084
2 0.084 -6.984 0.000 -0.073 0.000 -0.089 0.000 -0.073 0.000
0.083 0.000 0.836 0.000 0.116 0.000 0.102 0.000 0.116
3 -0.439 0.000 -8.648 0.000 -0.073 0.000 -0.002 0.000 -0.073
0.438 -0.836 0.000 -0.071 0.000 -0.102 0.000 -0.071 0.000
4 -0.438 -0.073 0.000 -8.647 0.000 -0.073 0.000 -0.002 0.000
-0.438 0.000 0.071 0.000 0.836 0.000 0.071 0.000 0.102
5 0.084 0.000 -0.073 0.000 -6.984 0.000 -0.073 0.000 -0.089
-0.083 -0.116 0.000 -0.836 0.000 -0.116 0.000 -0.102 0.000
6 0.084 -0.089 0.000 -0.073 0.000 -6.984 0.000 -0.073 0.000
0.083 0.000 0.102 0.000 0.116 0.000 0.836 0.000 0.116
7 -0.439 0.000 -0.002 0.000 -0.073 0.000 -8.647 0.000 -0.073
0.438 -0.102 0.000 -0.071 0.000 -0.836 0.000 -0.071 0.000
8 -0.438 -0.073 0.000 -0.002 0.000 -0.073 0.000 -8.647 0.000
-0.439 0.000 0.071 0.000 0.102 0.000 0.071 0.000 0.836
9 0.084 0.000 -0.073 0.000 -0.089 0.000 -0.073 0.000 -6.984
-0.084 -0.116 0.000 -0.102 0.000 -0.116 0.000 -0.836 0.000
timing point number 210
-cpu time = 3680.36 seconds
-real time = 3685.40 seconds
epsilon(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 6.755 0.043 0.281 0.281 0.043 0.043 0.281 0.281 0.043
0.000 -0.043 0.281 -0.281 0.043 -0.043 0.281 -0.281 0.043
2 0.043 2.068 0.000 0.020 0.000 -0.095 0.000 0.020 0.000
0.043 0.000 -0.123 0.000 -0.021 0.000 -0.015 0.000 -0.021
3 0.281 0.000 1.560 0.000 0.020 0.000 0.012 0.000 0.020
-0.281 0.123 0.000 -0.005 0.000 0.015 0.000 -0.005 0.000
4 0.281 0.020 0.000 1.560 0.000 0.020 0.000 0.012 0.000
0.281 0.000 0.005 0.000 -0.123 0.000 0.005 0.000 -0.015
5 0.043 0.000 0.020 0.000 2.068 0.000 0.020 0.000 -0.095
-0.043 0.021 0.000 0.123 0.000 0.021 0.000 0.015 0.000
6 0.043 -0.095 0.000 0.020 0.000 2.068 0.000 0.020 0.000
0.043 0.000 -0.015 0.000 -0.021 0.000 -0.123 0.000 -0.021
7 0.281 0.000 0.012 0.000 0.020 0.000 1.560 0.000 0.020
-0.281 0.015 0.000 -0.005 0.000 0.123 0.000 -0.005 0.000
8 0.281 0.020 0.000 0.012 0.000 0.020 0.000 1.560 0.000
0.281 0.000 0.005 0.000 -0.015 0.000 0.005 0.000 -0.123
9 0.043 0.000 0.020 0.000 -0.095 0.000 0.020 0.000 2.068
-0.043 0.021 0.000 0.015 0.000 0.021 0.000 0.123 0.000
epsilon(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 1.715 -0.014 0.053 0.053 -0.014 -0.014 0.053 0.053 -0.014
0.000 0.014 0.053 -0.053 -0.014 0.014 0.053 -0.053 -0.014
2 -0.014 1.387 0.000 0.003 0.000 0.005 0.000 0.003 0.000
-0.014 0.000 -0.034 0.000 -0.006 0.000 -0.004 0.000 -0.006
3 0.053 0.000 1.254 0.000 0.003 0.000 0.000 0.000 0.003
-0.053 0.034 0.000 0.002 0.000 0.004 0.000 0.002 0.000
4 0.053 0.003 0.000 1.254 0.000 0.003 0.000 0.000 0.000
0.053 0.000 -0.002 0.000 -0.034 0.000 -0.002 0.000 -0.004
5 -0.014 0.000 0.003 0.000 1.387 0.000 0.003 0.000 0.005
0.014 0.006 0.000 0.034 0.000 0.006 0.000 0.004 0.000
6 -0.014 0.005 0.000 0.003 0.000 1.387 0.000 0.003 0.000
-0.014 0.000 -0.004 0.000 -0.006 0.000 -0.034 0.000 -0.006
7 0.053 0.000 0.000 0.000 0.003 0.000 1.254 0.000 0.003
-0.053 0.004 0.000 0.002 0.000 0.034 0.000 0.002 0.000
8 0.053 0.003 0.000 0.000 0.000 0.003 0.000 1.254 0.000
0.053 0.000 -0.002 0.000 -0.004 0.000 -0.002 0.000 -0.034
9 -0.014 0.000 0.003 0.000 0.005 0.000 0.003 0.000 1.387
0.014 0.006 0.000 0.004 0.000 0.006 0.000 0.034 0.000
epsilon^-1(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 0.162 -0.004 -0.029 -0.029 -0.004 -0.004 -0.029 -0.029 -0.004
0.000 0.004 -0.029 0.029 -0.004 0.004 -0.029 0.029 -0.004
2 -0.004 0.513 0.000 -0.001 0.000 0.028 0.000 -0.001 0.000
-0.004 0.000 0.035 0.000 0.001 0.000 0.001 0.000 0.001
3 -0.029 0.000 0.676 0.000 -0.001 0.000 0.009 0.000 -0.001
0.029 -0.035 0.000 -0.002 0.000 -0.001 0.000 -0.002 0.000
4 -0.029 -0.001 0.000 0.676 0.000 -0.001 0.000 0.009 0.000
-0.029 0.000 0.002 0.000 0.035 0.000 0.002 0.000 0.001
5 -0.004 0.000 -0.001 0.000 0.513 0.000 -0.001 0.000 0.028
0.004 -0.001 0.000 -0.035 0.000 -0.001 0.000 -0.001 0.000
6 -0.004 0.028 0.000 -0.001 0.000 0.513 0.000 -0.001 0.000
-0.004 0.000 0.001 0.000 0.001 0.000 0.035 0.000 0.001
7 -0.029 0.000 0.009 0.000 -0.001 0.000 0.676 0.000 -0.001
0.029 -0.001 0.000 -0.002 0.000 -0.035 0.000 -0.002 0.000
8 -0.029 -0.001 0.000 0.009 0.000 -0.001 0.000 0.676 0.000
-0.029 0.000 0.002 0.000 0.001 0.000 0.002 0.000 0.035
9 -0.004 0.000 -0.001 0.000 0.028 0.000 -0.001 0.000 0.513
0.004 -0.001 0.000 -0.001 0.000 -0.001 0.000 -0.035 0.000
epsilon^-1(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 0.591 0.006 -0.025 -0.025 0.006 0.006 -0.025 -0.025 0.006
0.000 -0.006 -0.025 0.025 0.006 -0.006 -0.025 0.025 0.006
2 0.006 0.731 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.006 0.000 0.017 0.000 0.002 0.000 0.000 0.000 0.002
3 -0.025 0.000 0.807 0.000 0.000 0.000 0.003 0.000 0.000
0.025 -0.017 0.000 -0.001 0.000 0.000 0.000 -0.001 0.000
4 -0.025 0.000 0.000 0.807 0.000 0.000 0.000 0.003 0.000
-0.025 0.000 0.001 0.000 0.017 0.000 0.001 0.000 0.000
5 0.006 0.000 0.000 0.000 0.731 0.000 0.000 0.000 0.000
-0.006 -0.002 0.000 -0.017 0.000 -0.002 0.000 0.000 0.000
6 0.006 0.000 0.000 0.000 0.000 0.731 0.000 0.000 0.000
0.006 0.000 0.000 0.000 0.002 0.000 0.017 0.000 0.002
7 -0.025 0.000 0.003 0.000 0.000 0.000 0.807 0.000 0.000
0.025 0.000 0.000 -0.001 0.000 -0.017 0.000 -0.001 0.000
8 -0.025 0.000 0.000 0.003 0.000 0.000 0.000 0.807 0.000
-0.025 0.000 0.001 0.000 0.000 0.000 0.001 0.000 0.017
9 0.006 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.731
-0.006 -0.002 0.000 0.000 0.000 -0.002 0.000 -0.017 0.000
timing point number 290
-cpu time = 3680.88 seconds
-real time = 3686.01 seconds
q-point number 3 q = (-0.250000,-0.250000,-0.500000) [r.l.u.]
calculating coulombian potential
timing point number 300
-cpu time = 3680.88 seconds
-real time = 3686.01 seconds
calculating chi0(q,omega,G,G")
trying to allocate wavefunctions in real space
allocated
chi0(q= 3,omega=1,G,G")
1 2 3 4 5 6 7 8 9
1 -15.316 -2.368 -2.368 -2.528 0.197 0.197 -2.528 -2.368 -2.368
0.000 2.368 -2.368 2.528 0.197 -0.197 -2.528 2.368 -2.368
2 -2.368 -19.567 0.000 -0.296 0.000 0.439 0.000 -0.258 0.000
-2.368 0.000 2.172 0.000 0.084 0.000 -0.081 0.000 -0.061
3 -2.368 0.000 -19.567 0.000 0.439 0.000 -0.296 0.000 -0.258
2.368 -2.172 0.000 0.081 0.000 -0.084 0.000 0.061 0.000
4 -2.528 -0.296 0.000 -18.105 0.000 -0.189 0.000 -0.296 0.000
-2.528 0.000 -0.081 0.000 2.903 0.000 -0.241 0.000 -0.081
5 0.197 0.000 0.439 0.000 -18.942 0.000 -0.189 0.000 0.439
-0.197 -0.084 0.000 -2.903 0.000 -1.705 0.000 -0.084 0.000
6 0.197 0.439 0.000 -0.189 0.000 -18.942 0.000 0.439 0.000
0.197 0.000 0.084 0.000 1.705 0.000 2.903 0.000 0.085
7 -2.528 0.000 -0.296 0.000 -0.189 0.000 -18.105 0.000 -0.296
2.528 0.081 0.000 0.241 0.000 -2.903 0.000 0.081 0.000
8 -2.368 -0.258 0.000 -0.296 0.000 0.439 0.000 -19.567 0.000
-2.368 0.000 -0.061 0.000 0.084 0.000 -0.081 0.000 2.172
9 -2.368 0.000 -0.258 0.000 0.439 0.000 -0.296 0.000 -19.567
2.368 0.061 0.000 0.081 0.000 -0.085 0.000 -2.172 0.000
chi0(q= 3,omega=2,G,G")
1 2 3 4 5 6 7 8 9
1 -2.601 -0.411 -0.411 -0.710 0.245 0.245 -0.710 -0.411 -0.411
0.000 0.411 -0.411 0.710 0.245 -0.245 -0.710 0.411 -0.411
2 -0.411 -8.254 0.000 0.002 0.000 -0.117 0.000 -0.090 0.000
-0.411 0.000 0.696 0.000 0.095 0.000 0.062 0.000 0.055
3 -0.411 0.000 -8.254 0.000 -0.117 0.000 0.002 0.000 -0.090
0.411 -0.696 0.000 -0.062 0.000 -0.095 0.000 -0.055 0.000
4 -0.710 0.002 0.000 -8.951 0.000 -0.052 0.000 0.002 0.000
-0.710 0.000 0.062 0.000 0.752 0.000 0.063 0.000 0.062
5 0.245 0.000 -0.117 0.000 -5.666 0.000 -0.052 0.000 -0.117
-0.245 -0.095 0.000 -0.752 0.000 -0.122 0.000 -0.095 0.000
6 0.245 -0.117 0.000 -0.052 0.000 -5.666 0.000 -0.117 0.000
0.245 0.000 0.095 0.000 0.122 0.000 0.752 0.000 0.095
7 -0.710 0.000 0.002 0.000 -0.052 0.000 -8.951 0.000 0.002
0.710 -0.062 0.000 -0.063 0.000 -0.752 0.000 -0.062 0.000
8 -0.411 -0.090 0.000 0.002 0.000 -0.117 0.000 -8.253 0.000
-0.411 0.000 0.055 0.000 0.095 0.000 0.062 0.000 0.696
9 -0.411 0.000 -0.090 0.000 -0.117 0.000 0.002 0.000 -8.253
0.411 -0.055 0.000 -0.062 0.000 -0.095 0.000 -0.696 0.000
timing point number 310
-cpu time = 4776.56 seconds
-real time = 4781.88 seconds
epsilon(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 4.817 0.223 0.223 0.190 -0.028 -0.028 0.190 0.223 0.223
0.000 -0.223 0.223 -0.190 -0.028 0.028 0.190 -0.223 0.223
2 0.223 1.697 0.000 0.008 0.000 -0.024 0.000 0.009 0.000
0.223 0.000 -0.077 0.000 -0.005 0.000 0.002 0.000 0.002
3 0.223 0.000 1.697 0.000 -0.024 0.000 0.008 0.000 0.009
-0.223 0.077 0.000 -0.002 0.000 0.005 0.000 -0.002 0.000
4 0.190 0.008 0.000 1.410 0.000 0.008 0.000 0.008 0.000
0.190 0.000 0.002 0.000 -0.126 0.000 0.005 0.000 0.002
5 -0.028 0.000 -0.024 0.000 2.574 0.000 0.008 0.000 -0.024
0.028 0.005 0.000 0.126 0.000 0.142 0.000 0.005 0.000
6 -0.028 -0.024 0.000 0.008 0.000 2.574 0.000 -0.024 0.000
-0.028 0.000 -0.005 0.000 -0.142 0.000 -0.126 0.000 -0.005
7 0.190 0.000 0.008 0.000 0.008 0.000 1.410 0.000 0.008
-0.190 -0.002 0.000 -0.005 0.000 0.126 0.000 -0.002 0.000
8 0.223 0.009 0.000 0.008 0.000 -0.024 0.000 1.697 0.000
0.223 0.000 0.002 0.000 -0.005 0.000 0.002 0.000 -0.077
9 0.223 0.000 0.009 0.000 -0.024 0.000 0.008 0.000 1.697
-0.223 -0.002 0.000 -0.002 0.000 0.005 0.000 0.077 0.000
epsilon(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 1.648 0.039 0.039 0.053 -0.035 -0.035 0.053 0.039 0.039
0.000 -0.039 0.039 -0.053 -0.035 0.035 0.053 -0.039 0.039
2 0.039 1.294 0.000 0.000 0.000 0.006 0.000 0.003 0.000
0.039 0.000 -0.025 0.000 -0.005 0.000 -0.002 0.000 -0.002
3 0.039 0.000 1.294 0.000 0.006 0.000 0.000 0.000 0.003
-0.039 0.025 0.000 0.002 0.000 0.005 0.000 0.002 0.000
4 0.053 0.000 0.000 1.203 0.000 0.002 0.000 0.000 0.000
0.053 0.000 -0.002 0.000 -0.033 0.000 -0.001 0.000 -0.002
5 -0.035 0.000 0.006 0.000 1.471 0.000 0.002 0.000 0.006
0.035 0.005 0.000 0.033 0.000 0.010 0.000 0.005 0.000
6 -0.035 0.006 0.000 0.002 0.000 1.471 0.000 0.006 0.000
-0.035 0.000 -0.005 0.000 -0.010 0.000 -0.033 0.000 -0.005
7 0.053 0.000 0.000 0.000 0.002 0.000 1.203 0.000 0.000
-0.053 0.002 0.000 0.001 0.000 0.033 0.000 0.002 0.000
8 0.039 0.003 0.000 0.000 0.000 0.006 0.000 1.294 0.000
0.039 0.000 -0.002 0.000 -0.005 0.000 -0.002 0.000 -0.025
9 0.039 0.000 0.003 0.000 0.006 0.000 0.000 0.000 1.294
-0.039 0.002 0.000 0.002 0.000 0.005 0.000 0.025 0.000
epsilon^-1(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 0.228 -0.030 -0.030 -0.030 0.000 0.000 -0.030 -0.030 -0.030
0.000 0.030 -0.030 0.030 0.000 0.000 -0.030 0.030 -0.030
2 -0.030 0.622 0.000 0.007 0.000 0.009 0.000 0.008 0.000
-0.030 0.000 0.032 0.000 -0.003 0.000 0.002 0.000 0.000
3 -0.030 0.000 0.622 0.000 0.009 0.000 0.007 0.000 0.008
0.030 -0.032 0.000 -0.002 0.000 0.003 0.000 0.000 0.000
4 -0.030 0.007 0.000 0.738 0.000 0.001 0.000 0.007 0.000
-0.030 0.000 0.002 0.000 0.031 0.000 0.000 0.000 0.002
5 0.000 0.000 0.009 0.000 0.418 0.000 0.001 0.000 0.009
0.000 0.003 0.000 -0.031 0.000 -0.018 0.000 0.003 0.000
6 0.000 0.009 0.000 0.001 0.000 0.418 0.000 0.009 0.000
0.000 0.000 -0.003 0.000 0.018 0.000 0.031 0.000 -0.003
7 -0.030 0.000 0.007 0.000 0.001 0.000 0.738 0.000 0.007
0.030 -0.002 0.000 0.000 0.000 -0.031 0.000 -0.002 0.000
8 -0.030 0.008 0.000 0.007 0.000 0.009 0.000 0.622 0.000
-0.030 0.000 0.000 0.000 -0.003 0.000 0.002 0.000 0.032
9 -0.030 0.000 0.008 0.000 0.009 0.000 0.007 0.000 0.622
0.030 0.000 0.000 -0.002 0.000 0.003 0.000 -0.032 0.000
epsilon^-1(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 0.617 -0.019 -0.019 -0.027 0.015 0.015 -0.027 -0.019 -0.019
0.000 0.019 -0.019 0.027 0.015 -0.015 -0.027 0.019 -0.019
2 -0.019 0.782 0.000 0.003 0.000 -0.002 0.000 0.001 0.000
-0.019 0.000 0.014 0.000 0.000 0.000 0.001 0.000 0.000
3 -0.019 0.000 0.782 0.000 -0.002 0.000 0.003 0.000 0.001
0.019 -0.014 0.000 -0.001 0.000 0.000 0.000 0.000 0.000
4 -0.027 0.003 0.000 0.840 0.000 -0.001 0.000 0.003 0.000
-0.027 0.000 0.001 0.000 0.016 0.000 0.002 0.000 0.001
5 0.015 0.000 -0.002 0.000 0.690 0.000 -0.001 0.000 -0.002
-0.015 0.000 0.000 -0.016 0.000 -0.005 0.000 0.000 0.000
6 0.015 -0.002 0.000 -0.001 0.000 0.690 0.000 -0.002 0.000
0.015 0.000 0.000 0.000 0.005 0.000 0.016 0.000 0.000
7 -0.027 0.000 0.003 0.000 -0.001 0.000 0.840 0.000 0.003
0.027 -0.001 0.000 -0.002 0.000 -0.016 0.000 -0.001 0.000
8 -0.019 0.001 0.000 0.003 0.000 -0.002 0.000 0.782 0.000
-0.019 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.014
9 -0.019 0.000 0.001 0.000 -0.002 0.000 0.003 0.000 0.782
0.019 0.000 0.000 -0.001 0.000 0.000 0.000 -0.014 0.000
timing point number 390
-cpu time = 4777.09 seconds
-real time = 4782.49 seconds
q-point number 4 q = (-0.250000, 0.375000, 0.375000) [r.l.u.]
calculating coulombian potential
timing point number 400
-cpu time = 4777.09 seconds
-real time = 4782.49 seconds
calculating chi0(q,omega,G,G")
trying to allocate wavefunctions in real space
allocated
chi0(q= 4,omega=1,G,G")
1 2 3 4 5 6 7 8 9
1 -18.803 -2.874 -0.725 -2.124 -2.968 -2.673 -1.909 -2.124 -2.968
0.000 2.874 -0.725 2.124 -2.968 2.673 -1.909 2.124 -2.968
2 -2.874 -16.491 0.000 0.046 0.000 0.307 0.000 0.046 0.000
-2.874 0.000 2.304 0.000 -0.250 0.000 -0.022 0.000 -0.249
3 -0.725 0.000 -18.537 0.000 -0.466 0.000 2.212 0.000 -0.466
0.725 -2.304 0.000 0.000 0.000 -0.264 0.000 0.000 0.000
4 -2.124 0.046 0.000 -20.109 0.000 -0.124 0.000 1.291 0.000
-2.124 0.000 0.000 0.000 1.697 0.000 0.000 0.000 -0.070
5 -2.968 0.000 -0.466 0.000 -17.512 0.000 0.125 0.000 0.200
2.968 0.250 0.000 -1.697 0.000 0.073 0.000 0.070 0.000
6 -2.673 0.307 0.000 -0.124 0.000 -18.345 0.000 -0.124 0.000
-2.673 0.000 0.264 0.000 -0.073 0.000 1.515 0.000 -0.073
7 -1.909 0.000 2.212 0.000 0.125 0.000 -18.875 0.000 0.125
1.909 0.022 0.000 0.000 0.000 -1.515 0.000 0.000 0.000
8 -2.124 0.046 0.000 1.291 0.000 -0.124 0.000 -20.109 0.000
-2.124 0.000 0.000 0.000 -0.070 0.000 0.000 0.000 1.697
9 -2.968 0.000 -0.466 0.000 0.200 0.000 0.125 0.000 -17.511
2.968 0.249 0.000 0.070 0.000 0.073 0.000 -1.697 0.000
chi0(q= 4,omega=2,G,G")
1 2 3 4 5 6 7 8 9
1 -4.766 -0.999 0.069 -0.321 -0.938 -0.851 -0.561 -0.321 -0.938
0.000 0.999 0.069 0.321 -0.938 0.851 -0.561 0.321 -0.938
2 -0.999 -8.882 0.000 -0.001 0.000 0.079 0.000 -0.001 0.000
-0.999 0.000 0.522 0.000 0.057 0.000 0.052 0.000 0.057
3 0.069 0.000 -4.753 0.000 -0.079 0.000 -0.105 0.000 -0.079
-0.069 -0.522 0.000 0.000 0.000 -0.075 0.000 0.000 0.000
4 -0.321 -0.001 0.000 -6.832 0.000 -0.111 0.000 -0.128 0.000
-0.321 0.000 0.000 0.000 0.485 0.000 0.000 0.000 0.054
5 -0.938 0.000 -0.079 0.000 -8.968 0.000 -0.025 0.000 0.074
0.938 -0.057 0.000 -0.485 0.000 -0.038 0.000 -0.054 0.000
6 -0.851 0.079 0.000 -0.111 0.000 -8.900 0.000 -0.111 0.000
-0.851 0.000 0.075 0.000 0.038 0.000 0.472 0.000 0.038
7 -0.561 0.000 -0.105 0.000 -0.025 0.000 -7.975 0.000 -0.025
0.561 -0.052 0.000 0.000 0.000 -0.472 0.000 0.000 0.000
8 -0.321 -0.001 0.000 -0.128 0.000 -0.111 0.000 -6.832 0.000
-0.321 0.000 0.000 0.000 0.054 0.000 0.000 0.000 0.485
9 -0.938 0.000 -0.079 0.000 0.074 0.000 -0.025 0.000 -8.967
0.938 -0.057 0.000 -0.054 0.000 -0.038 0.000 -0.485 0.000
timing point number 410
-cpu time = 5872.37 seconds
-real time = 5877.93 seconds
epsilon(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 3.083 0.127 0.080 0.171 0.141 0.139 0.127 0.171 0.141
0.000 -0.127 0.080 -0.171 0.141 -0.139 0.127 -0.171 0.141
2 0.127 1.288 0.000 -0.001 0.000 -0.006 0.000 -0.001 0.000
0.127 0.000 -0.101 0.000 0.005 0.000 0.001 0.000 0.005
3 0.080 0.000 3.053 0.000 0.022 0.000 -0.147 0.000 0.022
-0.080 0.101 0.000 0.000 0.000 0.014 0.000 0.000 0.000
4 0.171 -0.001 0.000 2.179 0.000 0.005 0.000 -0.076 0.000
0.171 0.000 0.000 0.000 -0.059 0.000 0.000 0.000 0.002
5 0.141 0.000 0.022 0.000 1.356 0.000 -0.004 0.000 -0.004
-0.141 -0.005 0.000 0.059 0.000 -0.002 0.000 -0.002 0.000
6 0.139 -0.006 0.000 0.005 0.000 1.446 0.000 0.005 0.000
0.139 0.000 -0.014 0.000 0.002 0.000 -0.047 0.000 0.002
7 0.127 0.000 -0.147 0.000 -0.004 0.000 1.753 0.000 -0.004
-0.127 -0.001 0.000 0.000 0.000 0.047 0.000 0.000 0.000
8 0.171 -0.001 0.000 -0.076 0.000 0.005 0.000 2.179 0.000
0.171 0.000 0.000 0.000 0.002 0.000 0.000 0.000 -0.059
9 0.141 0.000 0.022 0.000 -0.004 0.000 -0.004 0.000 1.356
-0.141 -0.005 0.000 -0.002 0.000 -0.002 0.000 0.059 0.000
epsilon(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 1.528 0.044 -0.008 0.026 0.045 0.044 0.037 0.026 0.045
0.000 -0.044 -0.008 -0.026 0.045 -0.044 0.037 -0.026 0.045
2 0.044 1.155 0.000 0.000 0.000 -0.002 0.000 0.000 0.000
0.044 0.000 -0.023 0.000 -0.001 0.000 -0.001 0.000 -0.001
3 -0.008 0.000 1.526 0.000 0.004 0.000 0.007 0.000 0.004
0.008 0.023 0.000 0.000 0.000 0.004 0.000 0.000 0.000
4 0.026 0.000 0.000 1.401 0.000 0.004 0.000 0.007 0.000
0.026 0.000 0.000 0.000 -0.017 0.000 0.000 0.000 -0.002
5 0.045 0.000 0.004 0.000 1.182 0.000 0.001 0.000 -0.002
-0.045 0.001 0.000 0.017 0.000 0.001 0.000 0.002 0.000
6 0.044 -0.002 0.000 0.004 0.000 1.216 0.000 0.004 0.000
0.044 0.000 -0.004 0.000 -0.001 0.000 -0.015 0.000 -0.001
7 0.037 0.000 0.007 0.000 0.001 0.000 1.318 0.000 0.001
-0.037 0.001 0.000 0.000 0.000 0.015 0.000 0.000 0.000
8 0.026 0.000 0.000 0.007 0.000 0.004 0.000 1.401 0.000
0.026 0.000 0.000 0.000 -0.002 0.000 0.000 0.000 -0.017
9 0.045 0.000 0.004 0.000 -0.002 0.000 0.001 0.000 1.182
-0.045 0.001 0.000 0.002 0.000 0.001 0.000 0.017 0.000
epsilon^-1(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 0.351 -0.035 -0.012 -0.029 -0.037 -0.035 -0.028 -0.029 -0.037
0.000 0.035 -0.012 0.029 -0.037 0.035 -0.028 0.029 -0.037
2 -0.035 0.799 0.000 0.008 0.000 0.011 0.000 0.008 0.000
-0.035 0.000 0.026 0.000 0.001 0.000 0.001 0.000 0.001
3 -0.012 0.000 0.355 0.000 -0.001 0.000 0.032 0.000 -0.001
0.012 -0.026 0.000 0.000 0.000 -0.002 0.000 0.000 0.000
4 -0.029 0.008 0.000 0.492 0.000 0.006 0.000 0.025 0.000
-0.029 0.000 0.000 0.000 0.023 0.000 0.000 0.000 0.000
5 -0.037 0.000 -0.001 0.000 0.762 0.000 0.009 0.000 0.011
0.037 -0.001 0.000 -0.023 0.000 -0.002 0.000 0.000 0.000
6 -0.035 0.011 0.000 0.006 0.000 0.717 0.000 0.006 0.000
-0.035 0.000 0.002 0.000 0.002 0.000 0.022 0.000 0.002
7 -0.028 0.000 0.032 0.000 0.009 0.000 0.602 0.000 0.009
0.028 -0.001 0.000 0.000 0.000 -0.022 0.000 0.000 0.000
8 -0.029 0.008 0.000 0.025 0.000 0.006 0.000 0.492 0.000
-0.029 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.023
9 -0.037 0.000 -0.001 0.000 0.011 0.000 0.009 0.000 0.762
0.037 -0.001 0.000 0.000 0.000 -0.002 0.000 -0.023 0.000
epsilon^-1(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 0.664 -0.025 0.003 -0.012 -0.025 -0.024 -0.019 -0.012 -0.025
0.000 0.025 0.003 0.012 -0.025 0.024 -0.019 0.012 -0.025
2 -0.025 0.872 0.000 0.001 0.000 0.003 0.000 0.001 0.000
-0.025 0.000 0.012 0.000 0.001 0.000 0.001 0.000 0.001
3 0.003 0.000 0.665 0.000 -0.001 0.000 -0.002 0.000 -0.001
-0.003 -0.012 0.000 0.000 0.000 -0.001 0.000 0.000 0.000
4 -0.012 0.001 0.000 0.723 0.000 0.000 0.000 -0.001 0.000
-0.012 0.000 0.000 0.000 0.010 0.000 0.000 0.000 0.000
5 -0.025 0.000 -0.001 0.000 0.853 0.000 0.002 0.000 0.003
0.025 -0.001 0.000 -0.010 0.000 -0.001 0.000 0.000 0.000
6 -0.024 0.003 0.000 0.000 0.000 0.830 0.000 0.000 0.000
-0.024 0.000 0.001 0.000 0.001 0.000 0.009 0.000 0.001
7 -0.019 0.000 -0.002 0.000 0.002 0.000 0.768 0.000 0.002
0.019 -0.001 0.000 0.000 0.000 -0.009 0.000 0.000 0.000
8 -0.012 0.001 0.000 -0.001 0.000 0.000 0.000 0.723 0.000
-0.012 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.010
9 -0.025 0.000 -0.001 0.000 0.003 0.000 0.002 0.000 0.853
0.025 -0.001 0.000 0.000 0.000 -0.001 0.000 -0.010 0.000
timing point number 490
-cpu time = 5872.95 seconds
-real time = 5878.53 seconds
q-point number 5 q = ( 0.000000, 0.375000, 0.125000) [r.l.u.]
calculating coulombian potential
timing point number 500
-cpu time = 5872.95 seconds
-real time = 5878.53 seconds
calculating chi0(q,omega,G,G")
trying to allocate wavefunctions in real space
allocated
chi0(q= 5,omega=1,G,G")
1 2 3 4 5 6 7 8 9
1 -13.093 -2.584 -1.193 -1.633 -2.137 -2.584 -1.193 1.693 -2.147
0.000 2.584 -1.193 1.633 -2.137 2.584 -1.193 -1.693 -2.147
2 -2.584 -18.984 0.000 -0.473 0.000 -0.489 0.000 -0.131 0.000
-2.584 0.000 2.677 0.000 -0.109 0.000 -0.027 0.000 -0.181
3 -1.193 0.000 -19.859 0.000 -0.179 0.000 0.747 0.000 -0.262
1.193 -2.677 0.000 0.030 0.000 0.027 0.000 -0.950 0.000
4 -1.633 -0.473 0.000 -19.329 0.000 -0.473 0.000 1.314 0.000
-1.633 0.000 -0.030 0.000 2.585 0.000 -0.030 0.000 0.185
5 -2.137 0.000 -0.179 0.000 -19.572 0.000 -0.179 0.000 -0.276
2.137 0.109 0.000 -2.585 0.000 0.109 0.000 -0.480 0.000
6 -2.584 -0.489 0.000 -0.473 0.000 -18.984 0.000 -0.131 0.000
-2.584 0.000 -0.027 0.000 -0.109 0.000 2.677 0.000 -0.181
7 -1.193 0.000 0.747 0.000 -0.179 0.000 -19.859 0.000 -0.263
1.193 0.027 0.000 0.030 0.000 -2.677 0.000 -0.950 0.000
8 1.693 -0.131 0.000 1.314 0.000 -0.131 0.000 -17.532 0.000
1.693 0.000 0.950 0.000 0.480 0.000 0.950 0.000 3.408
9 -2.147 0.000 -0.262 0.000 -0.276 0.000 -0.263 0.000 -18.179
2.147 0.181 0.000 -0.185 0.000 0.181 0.000 -3.408 0.000
chi0(q= 5,omega=2,G,G")
1 2 3 4 5 6 7 8 9
1 -2.043 -0.516 -0.042 -0.324 -0.325 -0.516 -0.042 0.403 -0.649
0.000 0.516 -0.042 0.324 -0.325 0.516 -0.042 -0.403 -0.649
2 -0.516 -8.696 0.000 -0.046 0.000 -0.004 0.000 -0.087 0.000
-0.516 0.000 0.769 0.000 0.066 0.000 0.084 0.000 0.065
3 -0.042 0.000 -7.165 0.000 -0.114 0.000 -0.114 0.000 -0.029
0.042 -0.769 0.000 -0.080 0.000 -0.084 0.000 -0.127 0.000
4 -0.324 -0.046 0.000 -8.160 0.000 -0.046 0.000 -0.095 0.000
-0.324 0.000 0.080 0.000 0.754 0.000 0.080 0.000 0.072
5 -0.325 0.000 -0.114 0.000 -8.164 0.000 -0.114 0.000 0.003
0.325 -0.066 0.000 -0.754 0.000 -0.066 0.000 -0.123 0.000
6 -0.516 -0.004 0.000 -0.046 0.000 -8.696 0.000 -0.087 0.000
-0.516 0.000 0.084 0.000 0.066 0.000 0.769 0.000 0.065
7 -0.042 0.000 -0.114 0.000 -0.114 0.000 -7.165 0.000 -0.029
0.042 -0.084 0.000 -0.080 0.000 -0.769 0.000 -0.127 0.000
8 0.403 -0.087 0.000 -0.095 0.000 -0.087 0.000 -5.366 0.000
0.403 0.000 0.127 0.000 0.123 0.000 0.127 0.000 0.821
9 -0.649 0.000 -0.029 0.000 0.003 0.000 -0.029 0.000 -8.938
0.649 -0.065 0.000 -0.072 0.000 -0.065 0.000 -0.821 0.000
timing point number 510
-cpu time = 6968.38 seconds
-real time = 6974.16 seconds
epsilon(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 5.351 0.251 0.157 0.181 0.237 0.251 0.157 -0.294 0.188
0.000 -0.251 0.157 -0.181 0.237 -0.251 0.157 0.294 0.188
2 0.251 1.541 0.000 0.015 0.000 0.014 0.000 0.007 0.000
0.251 0.000 -0.103 0.000 0.004 0.000 0.001 0.000 0.005
3 0.157 0.000 2.042 0.000 0.008 0.000 -0.039 0.000 0.009
-0.157 0.103 0.000 -0.001 0.000 -0.001 0.000 0.066 0.000
4 0.181 0.015 0.000 1.714 0.000 0.015 0.000 -0.076 0.000
0.181 0.000 0.001 0.000 -0.095 0.000 0.001 0.000 -0.005
5 0.237 0.000 0.008 0.000 1.723 0.000 0.008 0.000 0.008
-0.237 -0.004 0.000 0.095 0.000 -0.004 0.000 0.028 0.000
6 0.251 0.014 0.000 0.015 0.000 1.541 0.000 0.007 0.000
0.251 0.000 0.001 0.000 0.004 0.000 -0.103 0.000 0.005
7 0.157 0.000 -0.039 0.000 0.008 0.000 2.042 0.000 0.009
-0.157 -0.001 0.000 -0.001 0.000 0.103 0.000 0.066 0.000
8 -0.294 0.007 0.000 -0.076 0.000 0.007 0.000 2.589 0.000
-0.294 0.000 -0.066 0.000 -0.028 0.000 -0.066 0.000 -0.156
9 0.188 0.000 0.009 0.000 0.008 0.000 0.009 0.000 1.421
-0.188 -0.005 0.000 0.005 0.000 -0.005 0.000 0.156 0.000
epsilon(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 1.679 0.050 0.006 0.036 0.036 0.050 0.006 -0.070 0.057
0.000 -0.050 0.006 -0.036 0.036 -0.050 0.006 0.070 0.057
2 0.050 1.248 0.000 0.002 0.000 0.000 0.000 0.004 0.000
0.050 0.000 -0.030 0.000 -0.002 0.000 -0.003 0.000 -0.002
3 0.006 0.000 1.376 0.000 0.005 0.000 0.006 0.000 0.001
-0.006 0.030 0.000 0.004 0.000 0.003 0.000 0.009 0.000
4 0.036 0.002 0.000 1.301 0.000 0.002 0.000 0.005 0.000
0.036 0.000 -0.004 0.000 -0.028 0.000 -0.004 0.000 -0.002
5 0.036 0.000 0.005 0.000 1.301 0.000 0.005 0.000 0.000
-0.036 0.002 0.000 0.028 0.000 0.002 0.000 0.007 0.000
6 0.050 0.000 0.000 0.002 0.000 1.248 0.000 0.004 0.000
0.050 0.000 -0.003 0.000 -0.002 0.000 -0.030 0.000 -0.002
7 0.006 0.000 0.006 0.000 0.005 0.000 1.376 0.000 0.001
-0.006 0.003 0.000 0.004 0.000 0.030 0.000 0.009 0.000
8 -0.070 0.004 0.000 0.005 0.000 0.004 0.000 1.486 0.000
-0.070 0.000 -0.009 0.000 -0.007 0.000 -0.009 0.000 -0.038
9 0.057 0.000 0.001 0.000 0.000 0.000 0.001 0.000 1.207
-0.057 0.002 0.000 0.002 0.000 0.002 0.000 0.038 0.000
epsilon^-1(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 0.207 -0.034 -0.016 -0.022 -0.029 -0.034 -0.016 0.020 -0.026
0.000 0.034 -0.016 0.022 -0.029 0.034 -0.016 -0.020 -0.026
2 -0.034 0.683 0.000 0.004 0.000 0.008 0.000 -0.004 0.000
-0.034 0.000 0.034 0.000 0.002 0.000 -0.001 0.000 0.001
3 -0.016 0.000 0.520 0.000 0.006 0.000 0.017 0.000 0.005
0.016 -0.034 0.000 0.002 0.000 0.001 0.000 -0.006 0.000
4 -0.022 0.004 0.000 0.614 0.000 0.004 0.000 0.018 0.000
-0.022 0.000 -0.002 0.000 0.035 0.000 -0.002 0.000 0.003
5 -0.029 0.000 0.006 0.000 0.613 0.000 0.006 0.000 0.007
0.029 -0.002 0.000 -0.035 0.000 -0.002 0.000 0.004 0.000
6 -0.034 0.008 0.000 0.004 0.000 0.683 0.000 -0.005 0.000
-0.034 0.000 -0.001 0.000 0.002 0.000 0.034 0.000 0.001
7 -0.016 0.000 0.017 0.000 0.006 0.000 0.520 0.000 0.005
0.016 0.001 0.000 0.002 0.000 -0.034 0.000 -0.006 0.000
8 0.020 -0.004 0.000 0.018 0.000 -0.005 0.000 0.420 0.000
0.020 0.000 0.006 0.000 -0.004 0.000 0.006 0.000 0.033
9 -0.026 0.000 0.005 0.000 0.007 0.000 0.005 0.000 0.732
0.026 -0.001 0.000 -0.003 0.000 -0.001 0.000 -0.033 0.000
epsilon^-1(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 0.606 -0.025 -0.002 -0.017 -0.017 -0.025 -0.002 0.028 -0.028
0.000 0.025 -0.002 0.017 -0.017 0.025 -0.002 -0.028 -0.028
2 -0.025 0.811 0.000 0.002 0.000 0.003 0.000 -0.003 0.000
-0.025 0.000 0.016 0.000 0.001 0.000 0.000 0.000 0.002
3 -0.002 0.000 0.736 0.000 -0.001 0.000 -0.001 0.000 0.001
0.002 -0.016 0.000 0.000 0.000 0.000 0.000 -0.003 0.000
4 -0.017 0.002 0.000 0.778 0.000 0.002 0.000 -0.002 0.000
-0.017 0.000 0.000 0.000 0.016 0.000 0.000 0.000 0.001
5 -0.017 0.000 -0.001 0.000 0.778 0.000 -0.001 0.000 0.003
0.017 -0.001 0.000 -0.016 0.000 -0.001 0.000 -0.001 0.000
6 -0.025 0.003 0.000 0.002 0.000 0.811 0.000 -0.003 0.000
-0.025 0.000 0.000 0.000 0.001 0.000 0.016 0.000 0.002
7 -0.002 0.000 -0.001 0.000 -0.001 0.000 0.736 0.000 0.001
0.002 0.000 0.000 0.000 0.000 -0.016 0.000 -0.003 0.000
8 0.028 -0.003 0.000 -0.002 0.000 -0.003 0.000 0.685 0.000
0.028 0.000 0.003 0.000 0.001 0.000 0.003 0.000 0.017
9 -0.028 0.000 0.001 0.000 0.003 0.000 0.001 0.000 0.837
0.028 -0.002 0.000 -0.001 0.000 -0.002 0.000 -0.017 0.000
timing point number 590
-cpu time = 6968.93 seconds
-real time = 6974.76 seconds
q-point number 6 q = ( 0.500000, 0.375000, 0.625000) [r.l.u.]
calculating coulombian potential
timing point number 600
-cpu time = 6968.93 seconds
-real time = 6974.76 seconds
calculating chi0(q,omega,G,G")
trying to allocate wavefunctions in real space
allocated
chi0(q= 6,omega=1,G,G")
1 2 3 4 5 6 7 8 9
1 -17.467 -2.366 -2.838 -1.511 -2.873 -2.631 0.597 -2.671 -2.180
0.000 2.366 -2.838 1.511 -2.873 2.631 0.597 2.671 -2.180
2 -2.366 -20.043 0.000 0.551 0.000 0.193 0.000 -0.291 0.000
-2.366 0.000 1.796 0.000 -0.104 0.000 0.285 0.000 -0.040
3 -2.838 0.000 -18.526 0.000 -0.055 0.000 -0.129 0.000 -0.052
2.838 -1.796 0.000 0.177 0.000 0.256 0.000 -0.011 0.000
4 -1.511 0.551 0.000 -20.035 0.000 0.045 0.000 -0.155 0.000
-1.511 0.000 -0.177 0.000 2.218 0.000 1.034 0.000 0.007
5 -2.873 0.000 -0.055 0.000 -17.722 0.000 -0.494 0.000 -0.013
2.873 0.104 0.000 -2.218 0.000 0.250 0.000 0.154 0.000
6 -2.631 0.193 0.000 0.045 0.000 -16.807 0.000 0.226 0.000
-2.631 0.000 -0.256 0.000 -0.250 0.000 2.831 0.000 -0.081
7 0.597 0.000 -0.129 0.000 -0.494 0.000 -17.467 0.000 1.304
-0.597 -0.285 0.000 -1.034 0.000 -2.831 0.000 -0.188 0.000
8 -2.671 -0.291 0.000 -0.155 0.000 0.226 0.000 -19.363 0.000
-2.671 0.000 0.011 0.000 -0.154 0.000 0.188 0.000 1.737
9 -2.180 0.000 -0.052 0.000 -0.013 0.000 1.304 0.000 -18.866
2.180 0.040 0.000 -0.007 0.000 0.081 0.000 -1.737 0.000
chi0(q= 6,omega=2,G,G")
1 2 3 4 5 6 7 8 9
1 -3.995 -0.425 -0.760 -0.131 -0.859 -0.928 0.353 -0.621 -0.619
0.000 0.425 -0.760 0.131 -0.859 0.929 0.353 0.622 -0.619
2 -0.425 -7.753 0.000 -0.150 0.000 0.022 0.000 -0.125 0.000
-0.425 0.000 0.553 0.000 0.050 0.000 0.065 0.000 0.029
3 -0.760 0.000 -8.845 0.000 0.040 0.000 -0.114 0.000 -0.040
0.760 -0.553 0.000 -0.057 0.000 -0.054 0.000 -0.035 0.000
4 -0.131 -0.150 0.000 -6.425 0.000 0.000 0.000 -0.150 0.000
-0.131 0.000 0.057 0.000 0.576 0.000 0.070 0.000 0.040
5 -0.859 0.000 0.040 0.000 -8.968 0.000 -0.069 0.000 0.004
0.859 -0.050 0.000 -0.576 0.000 -0.062 0.000 -0.042 0.000
6 -0.928 0.022 0.000 0.000 0.000 -8.921 0.000 0.051 0.000
-0.929 0.000 0.054 0.000 0.062 0.000 0.633 0.000 0.054
7 0.353 0.000 -0.114 0.000 -0.069 0.000 -3.995 0.000 -0.115
-0.353 -0.065 0.000 -0.070 0.000 -0.633 0.000 -0.088 0.000
8 -0.621 -0.125 0.000 -0.150 0.000 0.051 0.000 -8.487 0.000
-0.622 0.000 0.035 0.000 0.042 0.000 0.088 0.000 0.547
9 -0.619 0.000 -0.040 0.000 0.004 0.000 -0.115 0.000 -8.477
0.619 -0.029 0.000 -0.040 0.000 -0.054 0.000 -0.547 0.000
timing point number 610
-cpu time = 8064.07 seconds
-real time = 8070.03 seconds
epsilon(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 3.488 0.186 0.171 0.147 0.158 0.134 -0.085 0.181 0.148
0.000 -0.186 0.171 -0.147 0.158 -0.134 -0.085 -0.181 0.148
2 0.186 1.869 0.000 -0.030 0.000 -0.005 0.000 0.011 0.000
0.186 0.000 -0.060 0.000 0.003 0.000 -0.022 0.000 0.001
3 0.171 0.000 1.474 0.000 0.001 0.000 0.008 0.000 0.001
-0.171 0.060 0.000 -0.007 0.000 -0.006 0.000 0.000 0.000
4 0.147 -0.030 0.000 2.332 0.000 -0.002 0.000 0.007 0.000
0.147 0.000 0.007 0.000 -0.083 0.000 -0.101 0.000 0.000
5 0.158 0.000 0.001 0.000 1.376 0.000 0.027 0.000 0.000
-0.158 -0.003 0.000 0.083 0.000 -0.005 0.000 -0.004 0.000
6 0.134 -0.005 0.000 -0.002 0.000 1.305 0.000 -0.005 0.000
0.134 0.000 0.006 0.000 0.005 0.000 -0.144 0.000 0.002
7 -0.085 0.000 0.008 0.000 0.027 0.000 3.488 0.000 -0.088
0.085 0.022 0.000 0.101 0.000 0.144 0.000 0.013 0.000
8 0.181 0.011 0.000 0.007 0.000 -0.005 0.000 1.623 0.000
0.181 0.000 0.000 0.000 0.004 0.000 -0.013 0.000 -0.056
9 0.148 0.000 0.001 0.000 0.000 0.000 -0.088 0.000 1.607
-0.148 -0.001 0.000 0.000 0.000 -0.002 0.000 0.056 0.000
epsilon(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 1.569 0.033 0.046 0.013 0.047 0.047 -0.050 0.042 0.042
0.000 -0.033 0.046 -0.013 0.047 -0.047 -0.050 -0.042 0.042
2 0.033 1.336 0.000 0.008 0.000 -0.001 0.000 0.005 0.000
0.033 0.000 -0.018 0.000 -0.002 0.000 -0.005 0.000 -0.001
3 0.046 0.000 1.226 0.000 -0.001 0.000 0.007 0.000 0.001
-0.046 0.018 0.000 0.002 0.000 0.001 0.000 0.001 0.000
4 0.013 0.008 0.000 1.427 0.000 0.000 0.000 0.007 0.000
0.013 0.000 -0.002 0.000 -0.022 0.000 -0.007 0.000 -0.002
5 0.047 0.000 -0.001 0.000 1.190 0.000 0.004 0.000 0.000
-0.047 0.002 0.000 0.022 0.000 0.001 0.000 0.001 0.000
6 0.047 -0.001 0.000 0.000 0.000 1.162 0.000 -0.001 0.000
0.047 0.000 -0.001 0.000 -0.001 0.000 -0.032 0.000 -0.001
7 -0.050 0.000 0.007 0.000 0.004 0.000 1.569 0.000 0.008
0.050 0.005 0.000 0.007 0.000 0.032 0.000 0.006 0.000
8 0.042 0.005 0.000 0.007 0.000 -0.001 0.000 1.273 0.000
0.042 0.000 -0.001 0.000 -0.001 0.000 -0.006 0.000 -0.018
9 0.042 0.000 0.001 0.000 0.000 0.000 0.008 0.000 1.273
-0.042 0.001 0.000 0.002 0.000 0.001 0.000 0.018 0.000
epsilon^-1(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 0.312 -0.031 -0.037 -0.021 -0.036 -0.031 0.004 -0.035 -0.029
0.000 0.031 -0.037 0.021 -0.036 0.031 0.004 0.035 -0.029
2 -0.031 0.568 0.000 0.015 0.000 0.010 0.000 0.006 0.000
-0.031 0.000 0.026 0.000 0.001 0.000 0.000 0.000 -0.001
3 -0.037 0.000 0.708 0.000 0.010 0.000 0.000 0.000 0.008
0.037 -0.026 0.000 0.002 0.000 0.000 0.000 -0.002 0.000
4 -0.021 0.015 0.000 0.461 0.000 0.007 0.000 0.006 0.000
-0.021 0.000 -0.002 0.000 0.027 0.000 0.010 0.000 -0.001
5 -0.036 0.000 0.010 0.000 0.754 0.000 -0.004 0.000 0.008
0.036 -0.001 0.000 -0.027 0.000 -0.001 0.000 -0.001 0.000
6 -0.031 0.010 0.000 0.007 0.000 0.790 0.000 0.010 0.000
-0.031 0.000 0.000 0.000 0.001 0.000 0.028 0.000 0.001
7 0.004 0.000 0.000 0.000 -0.004 0.000 0.312 0.000 0.018
-0.004 0.000 0.000 -0.010 0.000 -0.028 0.000 0.002 0.000
8 -0.035 0.006 0.000 0.006 0.000 0.010 0.000 0.647 0.000
-0.035 0.000 0.002 0.000 0.001 0.000 -0.002 0.000 0.026
9 -0.029 0.000 0.008 0.000 0.008 0.000 0.018 0.000 0.652
0.029 0.001 0.000 0.001 0.000 -0.001 0.000 -0.026 0.000
epsilon^-1(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 0.648 -0.016 -0.025 -0.006 -0.026 -0.026 0.020 -0.021 -0.022
0.000 0.016 -0.025 0.006 -0.026 0.026 0.020 0.021 -0.022
2 -0.016 0.758 0.000 -0.002 0.000 0.002 0.000 0.000 0.000
-0.016 0.000 0.011 0.000 0.000 0.000 0.001 0.000 0.000
3 -0.025 0.000 0.824 0.000 0.003 0.000 -0.004 0.000 0.002
0.025 -0.011 0.000 0.000 0.000 -0.001 0.000 0.000 0.000
4 -0.006 -0.002 0.000 0.710 0.000 0.001 0.000 -0.001 0.000
-0.006 0.000 0.000 0.000 0.012 0.000 0.003 0.000 0.000
5 -0.026 0.000 0.003 0.000 0.848 0.000 -0.003 0.000 0.003
0.026 0.000 0.000 -0.012 0.000 -0.002 0.000 -0.001 0.000
6 -0.026 0.002 0.000 0.001 0.000 0.868 0.000 0.003 0.000
-0.026 0.000 0.001 0.000 0.002 0.000 0.015 0.000 0.001
7 0.020 0.000 -0.004 0.000 -0.003 0.000 0.648 0.000 -0.004
-0.020 -0.001 0.000 -0.003 0.000 -0.015 0.000 -0.001 0.000
8 -0.021 0.000 0.000 -0.001 0.000 0.003 0.000 0.795 0.000
-0.021 0.000 0.000 0.000 0.001 0.000 0.001 0.000 0.011
9 -0.022 0.000 0.002 0.000 0.003 0.000 -0.004 0.000 0.795
0.022 0.000 0.000 0.000 0.000 -0.001 0.000 -0.011 0.000
timing point number 690
-cpu time = 8064.63 seconds
-real time = 8070.64 seconds
q-point number 7 q = ( 0.250000, 0.375000,-0.125000) [r.l.u.]
calculating coulombian potential
timing point number 700
-cpu time = 8064.63 seconds
-real time = 8070.64 seconds
calculating chi0(q,omega,G,G")
trying to allocate wavefunctions in real space
allocated
chi0(q= 7,omega=1,G,G")
1 2 3 4 5 6 7 8 9
1 -16.723 -1.650 -2.661 -2.825 -0.678 -2.661 -1.650 -0.678 -2.825
0.000 1.650 -2.661 2.825 -0.678 2.661 -1.650 0.678 -2.825
2 -1.650 -19.540 0.000 -0.260 0.000 -0.247 0.000 1.760 0.000
-1.650 0.000 2.075 0.000 0.172 0.000 -0.070 0.000 0.142
3 -2.661 0.000 -18.905 0.000 -0.224 0.000 -0.247 0.000 -0.094
2.661 -2.075 0.000 0.228 0.000 0.032 0.000 -0.203 0.000
4 -2.825 -0.260 0.000 -18.047 0.000 -0.094 0.000 -0.400 0.000
-2.825 0.000 -0.228 0.000 2.471 0.000 0.142 0.000 -0.340
5 -0.678 0.000 -0.224 0.000 -19.427 0.000 1.760 0.000 -0.399
0.678 -0.172 0.000 -2.471 0.000 -0.203 0.000 -0.649 0.000
6 -2.661 -0.247 0.000 -0.094 0.000 -18.904 0.000 -0.224 0.000
-2.661 0.000 -0.032 0.000 0.203 0.000 2.075 0.000 -0.227
7 -1.650 0.000 -0.247 0.000 1.760 0.000 -19.541 0.000 -0.261
1.650 0.070 0.000 -0.142 0.000 -2.075 0.000 -0.172 0.000
8 -0.678 1.760 0.000 -0.400 0.000 -0.224 0.000 -19.427 0.000
-0.678 0.000 0.203 0.000 0.649 0.000 0.172 0.000 2.471
9 -2.825 0.000 -0.094 0.000 -0.399 0.000 -0.261 0.000 -18.047
2.825 -0.142 0.000 0.340 0.000 0.227 0.000 -2.471 0.000
chi0(q= 7,omega=2,G,G")
1 2 3 4 5 6 7 8 9
1 -3.119 -0.253 -0.650 -0.765 0.105 -0.650 -0.253 0.105 -0.765
0.000 0.253 -0.650 0.765 0.105 0.650 -0.253 -0.105 -0.765
2 -0.253 -7.480 0.000 -0.033 0.000 -0.084 0.000 -0.105 0.000
-0.253 0.000 0.655 0.000 0.064 0.000 0.048 0.000 0.069
3 -0.650 0.000 -8.784 0.000 -0.108 0.000 -0.084 0.000 0.039
0.650 -0.655 0.000 -0.053 0.000 -0.047 0.000 -0.089 0.000
4 -0.765 -0.033 0.000 -8.961 0.000 0.039 0.000 -0.058 0.000
-0.765 0.000 0.053 0.000 0.690 0.000 0.069 0.000 0.058
5 0.105 0.000 -0.108 0.000 -5.937 0.000 -0.105 0.000 -0.058
-0.105 -0.064 0.000 -0.690 0.000 -0.088 0.000 -0.080 0.000
6 -0.650 -0.084 0.000 0.039 0.000 -8.783 0.000 -0.108 0.000
-0.650 0.000 0.047 0.000 0.088 0.000 0.655 0.000 0.053
7 -0.253 0.000 -0.084 0.000 -0.105 0.000 -7.480 0.000 -0.033
0.253 -0.048 0.000 -0.069 0.000 -0.655 0.000 -0.064 0.000
8 0.105 -0.105 0.000 -0.058 0.000 -0.108 0.000 -5.937 0.000
0.105 0.000 0.089 0.000 0.080 0.000 0.064 0.000 0.690
9 -0.765 0.000 0.039 0.000 -0.058 0.000 -0.033 0.000 -8.960
0.765 -0.069 0.000 -0.058 0.000 -0.053 0.000 -0.690 0.000
timing point number 710
-cpu time = 9160.41 seconds
-real time = 9166.58 seconds
epsilon(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 4.334 0.161 0.195 0.188 0.084 0.195 0.161 0.084 0.188
0.000 -0.161 0.195 -0.188 0.084 -0.195 0.161 -0.084 0.188
2 0.161 1.928 0.000 0.008 0.000 0.009 0.000 -0.106 0.000
0.161 0.000 -0.074 0.000 -0.010 0.000 0.003 0.000 -0.005
3 0.195 0.000 1.509 0.000 0.010 0.000 0.009 0.000 0.002
-0.195 0.074 0.000 -0.006 0.000 -0.001 0.000 0.009 0.000
4 0.188 0.008 0.000 1.400 0.000 0.002 0.000 0.016 0.000
0.188 0.000 0.006 0.000 -0.102 0.000 -0.005 0.000 0.008
5 0.084 0.000 0.010 0.000 2.490 0.000 -0.106 0.000 0.016
-0.084 0.010 0.000 0.102 0.000 0.009 0.000 0.050 0.000
6 0.195 0.009 0.000 0.002 0.000 1.509 0.000 0.010 0.000
0.195 0.000 0.001 0.000 -0.009 0.000 -0.074 0.000 0.006
7 0.161 0.000 0.009 0.000 -0.106 0.000 1.928 0.000 0.008
-0.161 -0.003 0.000 0.005 0.000 0.074 0.000 0.010 0.000
8 0.084 -0.106 0.000 0.016 0.000 0.010 0.000 2.490 0.000
0.084 0.000 -0.009 0.000 -0.050 0.000 -0.010 0.000 -0.102
9 0.188 0.000 0.002 0.000 0.016 0.000 0.008 0.000 1.400
-0.188 0.005 0.000 -0.008 0.000 -0.006 0.000 0.102 0.000
epsilon(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 1.622 0.025 0.048 0.051 -0.013 0.048 0.025 -0.013 0.051
0.000 -0.025 0.048 -0.051 -0.013 -0.048 0.025 0.013 0.051
2 0.025 1.355 0.000 0.001 0.000 0.003 0.000 0.006 0.000
0.025 0.000 -0.023 0.000 -0.004 0.000 -0.002 0.000 -0.002
3 0.048 0.000 1.237 0.000 0.005 0.000 0.003 0.000 -0.001
-0.048 0.023 0.000 0.001 0.000 0.001 0.000 0.004 0.000
4 0.051 0.001 0.000 1.199 0.000 -0.001 0.000 0.002 0.000
0.051 0.000 -0.001 0.000 -0.028 0.000 -0.002 0.000 -0.001
5 -0.013 0.000 0.005 0.000 1.455 0.000 0.006 0.000 0.002
0.013 0.004 0.000 0.028 0.000 0.004 0.000 0.006 0.000
6 0.048 0.003 0.000 -0.001 0.000 1.237 0.000 0.005 0.000
0.048 0.000 -0.001 0.000 -0.004 0.000 -0.023 0.000 -0.001
7 0.025 0.000 0.003 0.000 0.006 0.000 1.355 0.000 0.001
-0.025 0.002 0.000 0.002 0.000 0.023 0.000 0.004 0.000
8 -0.013 0.006 0.000 0.002 0.000 0.005 0.000 1.455 0.000
-0.013 0.000 -0.004 0.000 -0.006 0.000 -0.004 0.000 -0.028
9 0.051 0.000 -0.001 0.000 0.002 0.000 0.001 0.000 1.199
-0.051 0.002 0.000 0.001 0.000 0.001 0.000 0.028 0.000
epsilon^-1(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 0.251 -0.022 -0.033 -0.034 -0.011 -0.033 -0.022 -0.011 -0.034
0.000 0.022 -0.033 0.034 -0.011 0.033 -0.022 0.011 -0.034
2 -0.022 0.551 0.000 0.005 0.000 0.005 0.000 0.029 0.000
-0.022 0.000 0.028 0.000 0.000 0.000 -0.002 0.000 0.003
3 -0.033 0.000 0.692 0.000 0.003 0.000 0.005 0.000 0.010
0.033 -0.028 0.000 -0.001 0.000 -0.002 0.000 -0.001 0.000
4 -0.034 0.005 0.000 0.743 0.000 0.010 0.000 0.001 0.000
-0.034 0.000 0.001 0.000 0.028 0.000 0.003 0.000 0.000
5 -0.011 0.000 0.003 0.000 0.432 0.000 0.029 0.000 0.001
0.011 0.000 0.000 -0.028 0.000 -0.001 0.000 -0.006 0.000
6 -0.033 0.005 0.000 0.010 0.000 0.692 0.000 0.003 0.000
-0.033 0.000 0.002 0.000 0.001 0.000 0.028 0.000 0.001
7 -0.022 0.000 0.005 0.000 0.029 0.000 0.551 0.000 0.005
0.022 0.002 0.000 -0.003 0.000 -0.028 0.000 0.000 0.000
8 -0.011 0.029 0.000 0.001 0.000 0.003 0.000 0.432 0.000
-0.011 0.000 0.001 0.000 0.006 0.000 0.000 0.000 0.028
9 -0.034 0.000 0.010 0.000 0.001 0.000 0.005 0.000 0.743
0.034 -0.003 0.000 0.000 0.000 -0.001 0.000 -0.028 0.000
epsilon^-1(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 0.625 -0.011 -0.024 -0.027 0.005 -0.024 -0.011 0.005 -0.027
0.000 0.011 -0.024 0.027 0.005 0.024 -0.011 -0.005 -0.027
2 -0.011 0.747 0.000 0.001 0.000 0.001 0.000 -0.001 0.000
-0.011 0.000 0.013 0.000 0.001 0.000 0.000 0.000 0.000
3 -0.024 0.000 0.817 0.000 -0.001 0.000 0.001 0.000 0.003
0.024 -0.013 0.000 -0.001 0.000 -0.001 0.000 0.000 0.000
4 -0.027 0.001 0.000 0.843 0.000 0.003 0.000 -0.001 0.000
-0.027 0.000 0.001 0.000 0.014 0.000 0.000 0.000 0.002
5 0.005 0.000 -0.001 0.000 0.697 0.000 -0.001 0.000 -0.001
-0.005 -0.001 0.000 -0.014 0.000 0.000 0.000 -0.002 0.000
6 -0.024 0.001 0.000 0.003 0.000 0.817 0.000 -0.001 0.000
-0.024 0.000 0.001 0.000 0.000 0.000 0.013 0.000 0.001
7 -0.011 0.000 0.001 0.000 -0.001 0.000 0.747 0.000 0.001
0.011 0.000 0.000 0.000 0.000 -0.013 0.000 -0.001 0.000
8 0.005 -0.001 0.000 -0.001 0.000 -0.001 0.000 0.697 0.000
0.005 0.000 0.000 0.000 0.002 0.000 0.001 0.000 0.014
9 -0.027 0.000 0.003 0.000 -0.001 0.000 0.001 0.000 0.843
0.027 0.000 0.000 -0.002 0.000 -0.001 0.000 -0.014 0.000
timing point number 790
-cpu time = 9160.97 seconds
-real time = 9167.18 seconds
q-point number 8 q = ( 0.250000, 0.500000,-0.250000) [r.l.u.]
calculating coulombian potential
timing point number 800
-cpu time = 9160.97 seconds
-real time = 9167.18 seconds
calculating chi0(q,omega,G,G")
trying to allocate wavefunctions in real space
allocated
chi0(q= 8,omega=1,G,G")
1 2 3 4 5 6 7 8 9
1 -19.606 -2.455 -2.912 -2.921 -1.559 -2.912 -2.455 -1.559 -2.920
0.000 2.455 -2.912 2.921 -1.559 2.912 -2.455 1.559 -2.920
2 -2.455 -19.528 0.000 0.405 0.000 -0.025 0.000 1.151 0.000
-2.455 0.000 1.298 0.000 0.000 0.000 0.000 0.000 -0.152
3 -2.912 0.000 -18.268 0.000 -0.256 0.000 -0.025 0.000 0.319
2.912 -1.298 0.000 0.197 0.000 -0.073 0.000 0.123 0.000
4 -2.921 0.405 0.000 -16.452 0.000 0.319 0.000 -0.313 0.000
-2.921 0.000 -0.197 0.000 2.051 0.000 -0.153 0.000 -0.079
5 -1.559 0.000 -0.256 0.000 -19.607 0.000 1.151 0.000 -0.313
1.559 0.000 0.000 -2.051 0.000 0.123 0.000 0.000 0.000
6 -2.912 -0.025 0.000 0.319 0.000 -18.268 0.000 -0.256 0.000
-2.912 0.000 0.073 0.000 -0.123 0.000 1.297 0.000 -0.197
7 -2.455 0.000 -0.025 0.000 1.151 0.000 -19.528 0.000 0.405
2.455 0.000 0.000 0.153 0.000 -1.297 0.000 0.000 0.000
8 -1.559 1.151 0.000 -0.313 0.000 -0.256 0.000 -19.607 0.000
-1.559 0.000 -0.123 0.000 0.000 0.000 0.000 0.000 2.051
9 -2.920 0.000 0.319 0.000 -0.313 0.000 0.405 0.000 -16.451
2.920 0.152 0.000 0.079 0.000 0.197 0.000 -2.051 0.000
chi0(q= 8,omega=2,G,G")
1 2 3 4 5 6 7 8 9
1 -5.095 -0.625 -0.892 -1.030 -0.051 -0.892 -0.625 -0.051 -1.030
0.000 0.625 -0.892 1.030 -0.051 0.892 -0.625 0.051 -1.030
2 -0.625 -8.081 0.000 0.025 0.000 -0.067 0.000 -0.132 0.000
-0.625 0.000 0.430 0.000 0.000 0.000 0.000 0.000 0.046
3 -0.892 0.000 -8.918 0.000 -0.131 0.000 -0.067 0.000 0.078
0.892 -0.430 0.000 -0.045 0.000 -0.027 0.000 -0.059 0.000
4 -1.030 0.025 0.000 -8.861 0.000 0.078 0.000 -0.015 0.000
-1.030 0.000 0.045 0.000 0.469 0.000 0.046 0.000 0.069
5 -0.051 0.000 -0.131 0.000 -5.095 0.000 -0.132 0.000 -0.015
0.051 0.000 0.000 -0.469 0.000 -0.059 0.000 0.000 0.000
6 -0.892 -0.067 0.000 0.078 0.000 -8.917 0.000 -0.131 0.000
-0.892 0.000 0.027 0.000 0.059 0.000 0.430 0.000 0.046
7 -0.625 0.000 -0.067 0.000 -0.132 0.000 -8.081 0.000 0.025
0.625 0.000 0.000 -0.046 0.000 -0.430 0.000 0.000 0.000
8 -0.051 -0.132 0.000 -0.015 0.000 -0.131 0.000 -5.095 0.000
-0.051 0.000 0.059 0.000 0.000 0.000 0.000 0.000 0.469
9 -1.030 0.000 0.078 0.000 -0.015 0.000 0.025 0.000 -8.860
1.030 -0.046 0.000 -0.069 0.000 -0.046 0.000 -0.469 0.000
timing point number 810
-cpu time = 10256.15 seconds
-real time = 10262.39 seconds
epsilon(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 2.955 0.152 0.142 0.121 0.155 0.142 0.152 0.155 0.121
0.000 -0.152 0.142 -0.121 0.155 -0.142 0.152 -0.155 0.121
2 0.152 1.749 0.000 -0.010 0.000 0.001 0.000 -0.071 0.000
0.152 0.000 -0.039 0.000 0.000 0.000 0.000 0.000 0.004
3 0.142 0.000 1.434 0.000 0.012 0.000 0.001 0.000 -0.006
-0.142 0.039 0.000 -0.004 0.000 0.002 0.000 -0.006 0.000
4 0.121 -0.010 0.000 1.283 0.000 -0.006 0.000 0.013 0.000
0.121 0.000 0.004 0.000 -0.085 0.000 0.004 0.000 0.001
5 0.155 0.000 0.012 0.000 2.955 0.000 -0.071 0.000 0.013
-0.155 0.000 0.000 0.085 0.000 -0.006 0.000 0.000 0.000
6 0.142 0.001 0.000 -0.006 0.000 1.434 0.000 0.012 0.000
0.142 0.000 -0.002 0.000 0.006 0.000 -0.039 0.000 0.004
7 0.152 0.000 0.001 0.000 -0.071 0.000 1.749 0.000 -0.010
-0.152 0.000 0.000 -0.004 0.000 0.039 0.000 0.000 0.000
8 0.155 -0.071 0.000 0.013 0.000 0.012 0.000 2.955 0.000
0.155 0.000 0.006 0.000 0.000 0.000 0.000 0.000 -0.085
9 0.121 0.000 -0.006 0.000 0.013 0.000 -0.010 0.000 1.283
-0.121 -0.004 0.000 -0.001 0.000 -0.004 0.000 0.085 0.000
epsilon(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 1.508 0.039 0.043 0.043 0.005 0.043 0.039 0.005 0.043
0.000 -0.039 0.043 -0.043 0.005 -0.043 0.039 -0.005 0.043
2 0.039 1.310 0.000 -0.001 0.000 0.002 0.000 0.008 0.000
0.039 0.000 -0.013 0.000 0.000 0.000 0.000 0.000 -0.001
3 0.043 0.000 1.212 0.000 0.006 0.000 0.002 0.000 -0.002
-0.043 0.013 0.000 0.001 0.000 0.001 0.000 0.003 0.000
4 0.043 -0.001 0.000 1.152 0.000 -0.002 0.000 0.001 0.000
0.043 0.000 -0.001 0.000 -0.019 0.000 -0.001 0.000 -0.001
5 0.005 0.000 0.006 0.000 1.508 0.000 0.008 0.000 0.001
-0.005 0.000 0.000 0.019 0.000 0.003 0.000 0.000 0.000
6 0.043 0.002 0.000 -0.002 0.000 1.212 0.000 0.006 0.000
0.043 0.000 -0.001 0.000 -0.003 0.000 -0.013 0.000 -0.001
7 0.039 0.000 0.002 0.000 0.008 0.000 1.310 0.000 -0.001
-0.039 0.000 0.000 0.001 0.000 0.013 0.000 0.000 0.000
8 0.005 0.008 0.000 0.001 0.000 0.006 0.000 1.508 0.000
0.005 0.000 -0.003 0.000 0.000 0.000 0.000 0.000 -0.019
9 0.043 0.000 -0.002 0.000 0.001 0.000 -0.001 0.000 1.152
-0.043 0.001 0.000 0.001 0.000 0.001 0.000 0.019 0.000
epsilon^-1(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 0.367 -0.033 -0.037 -0.035 -0.022 -0.037 -0.033 -0.022 -0.035
0.000 0.033 -0.037 0.035 -0.022 0.037 -0.033 0.022 -0.035
2 -0.033 0.604 0.000 0.012 0.000 0.008 0.000 0.021 0.000
-0.033 0.000 0.020 0.000 0.000 0.000 0.000 0.000 0.000
3 -0.037 0.000 0.723 0.000 0.003 0.000 0.008 0.000 0.011
0.037 -0.020 0.000 -0.001 0.000 -0.003 0.000 0.001 0.000
4 -0.035 0.012 0.000 0.802 0.000 0.011 0.000 0.002 0.000
-0.035 0.000 0.001 0.000 0.024 0.000 0.000 0.000 0.003
5 -0.022 0.000 0.003 0.000 0.367 0.000 0.021 0.000 0.002
0.022 0.000 0.000 -0.024 0.000 0.001 0.000 0.000 0.000
6 -0.037 0.008 0.000 0.011 0.000 0.723 0.000 0.003 0.000
-0.037 0.000 0.003 0.000 -0.001 0.000 0.020 0.000 0.001
7 -0.033 0.000 0.008 0.000 0.021 0.000 0.604 0.000 0.012
0.033 0.000 0.000 0.000 0.000 -0.020 0.000 0.000 0.000
8 -0.022 0.021 0.000 0.002 0.000 0.003 0.000 0.367 0.000
-0.022 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.024
9 -0.035 0.000 0.011 0.000 0.002 0.000 0.012 0.000 0.802
0.035 0.000 0.000 -0.003 0.000 -0.001 0.000 -0.024 0.000
epsilon^-1(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 0.672 -0.020 -0.024 -0.025 -0.002 -0.024 -0.020 -0.002 -0.025
0.000 0.020 -0.024 0.025 -0.002 0.024 -0.020 0.002 -0.025
2 -0.020 0.773 0.000 0.002 0.000 0.002 0.000 -0.002 0.000
-0.020 0.000 0.009 0.000 0.000 0.000 0.000 0.000 0.001
3 -0.024 0.000 0.833 0.000 -0.002 0.000 0.002 0.000 0.003
0.024 -0.009 0.000 -0.001 0.000 0.000 0.000 0.000 0.000
4 -0.025 0.002 0.000 0.874 0.000 0.003 0.000 0.000 0.000
-0.025 0.000 0.001 0.000 0.010 0.000 0.001 0.000 0.002
5 -0.002 0.000 -0.002 0.000 0.672 0.000 -0.002 0.000 0.000
0.002 0.000 0.000 -0.010 0.000 0.000 0.000 0.000 0.000
6 -0.024 0.002 0.000 0.003 0.000 0.833 0.000 -0.002 0.000
-0.024 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.001
7 -0.020 0.000 0.002 0.000 -0.002 0.000 0.773 0.000 0.002
0.020 0.000 0.000 -0.001 0.000 -0.009 0.000 0.000 0.000
8 -0.002 -0.002 0.000 0.000 0.000 -0.002 0.000 0.672 0.000
-0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.010
9 -0.025 0.000 0.003 0.000 0.000 0.000 0.002 0.000 0.874
0.025 -0.001 0.000 -0.002 0.000 -0.001 0.000 -0.010 0.000
timing point number 890
-cpu time = 10256.69 seconds
-real time = 10263.00 seconds
q-point number 9 q = (-0.500000,-0.500000, 0.000000) [r.l.u.]
calculating coulombian potential
timing point number 900
-cpu time = 10256.69 seconds
-real time = 10263.00 seconds
calculating chi0(q,omega,G,G")
trying to allocate wavefunctions in real space
allocated
chi0(q= 9,omega=1,G,G")
1 2 3 4 5 6 7 8 9
1 -17.806 -2.857 -1.395 -1.395 -2.857 -1.395 -2.857 -2.857 -1.395
0.000 2.857 -1.395 1.395 -2.857 1.395 -2.857 2.857 -1.395
2 -2.857 -17.642 0.000 -0.152 0.000 -0.152 0.000 0.191 0.000
-2.857 0.000 1.930 0.000 -0.247 0.000 -0.247 0.000 0.187
3 -1.395 0.000 -19.304 0.000 -0.152 0.000 -0.152 0.000 2.404
1.395 -1.930 0.000 0.000 0.000 0.000 0.000 -0.187 0.000
4 -1.395 -0.152 0.000 -19.304 0.000 2.404 0.000 -0.152 0.000
-1.395 0.000 0.000 0.000 1.930 0.000 0.187 0.000 0.000
5 -2.857 0.000 -0.152 0.000 -17.642 0.000 0.191 0.000 -0.152
2.857 0.247 0.000 -1.930 0.000 -0.187 0.000 0.247 0.000
6 -1.395 -0.152 0.000 2.404 0.000 -19.304 0.000 -0.152 0.000
-1.395 0.000 0.000 0.000 0.187 0.000 1.930 0.000 0.000
7 -2.857 0.000 -0.152 0.000 0.191 0.000 -17.642 0.000 -0.152
2.857 0.247 0.000 -0.187 0.000 -1.930 0.000 0.247 0.000
8 -2.857 0.191 0.000 -0.152 0.000 -0.152 0.000 -17.642 0.000
-2.857 0.000 0.187 0.000 -0.247 0.000 -0.247 0.000 1.930
9 -1.395 0.000 2.404 0.000 -0.152 0.000 -0.152 0.000 -19.303
1.395 -0.187 0.000 0.000 0.000 0.000 0.000 -1.930 0.000
chi0(q= 9,omega=2,G,G")
1 2 3 4 5 6 7 8 9
1 -4.415 -0.900 -0.229 -0.229 -0.900 -0.229 -0.900 -0.900 -0.229
0.000 0.900 -0.229 0.229 -0.900 0.229 -0.900 0.900 -0.229
2 -0.900 -8.971 0.000 -0.062 0.000 -0.062 0.000 0.075 0.000
-0.900 0.000 0.534 0.000 0.048 0.000 0.048 0.000 0.066
3 -0.229 0.000 -6.629 0.000 -0.062 0.000 -0.062 0.000 -0.098
0.229 -0.534 0.000 0.000 0.000 0.000 0.000 -0.066 0.000
4 -0.229 -0.062 0.000 -6.629 0.000 -0.098 0.000 -0.062 0.000
-0.229 0.000 0.000 0.000 0.534 0.000 0.066 0.000 0.000
5 -0.900 0.000 -0.062 0.000 -8.971 0.000 0.075 0.000 -0.062
0.900 -0.048 0.000 -0.534 0.000 -0.066 0.000 -0.048 0.000
6 -0.229 -0.062 0.000 -0.098 0.000 -6.629 0.000 -0.062 0.000
-0.229 0.000 0.000 0.000 0.066 0.000 0.534 0.000 0.000
7 -0.900 0.000 -0.062 0.000 0.075 0.000 -8.971 0.000 -0.062
0.900 -0.048 0.000 -0.066 0.000 -0.534 0.000 -0.048 0.000
8 -0.900 0.075 0.000 -0.062 0.000 -0.062 0.000 -8.971 0.000
-0.900 0.000 0.066 0.000 0.048 0.000 0.048 0.000 0.534
9 -0.229 0.000 -0.098 0.000 -0.062 0.000 -0.062 0.000 -6.629
0.229 -0.066 0.000 0.000 0.000 0.000 0.000 -0.534 0.000
timing point number 910
-cpu time = 11352.17 seconds
-real time = 11358.52 seconds
epsilon(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 3.219 0.145 0.123 0.123 0.145 0.123 0.145 0.145 0.123
0.000 -0.145 0.123 -0.123 0.145 -0.123 0.145 -0.145 0.123
2 0.145 1.366 0.000 0.005 0.000 0.005 0.000 -0.004 0.000
0.145 0.000 -0.069 0.000 0.005 0.000 0.005 0.000 -0.007
3 0.123 0.000 2.203 0.000 0.005 0.000 0.005 0.000 -0.150
-0.123 0.069 0.000 0.000 0.000 0.000 0.000 0.007 0.000
4 0.123 0.005 0.000 2.203 0.000 -0.150 0.000 0.005 0.000
0.123 0.000 0.000 0.000 -0.069 0.000 -0.007 0.000 0.000
5 0.145 0.000 0.005 0.000 1.366 0.000 -0.004 0.000 0.005
-0.145 -0.005 0.000 0.069 0.000 0.007 0.000 -0.005 0.000
6 0.123 0.005 0.000 -0.150 0.000 2.203 0.000 0.005 0.000
0.123 0.000 0.000 0.000 -0.007 0.000 -0.069 0.000 0.000
7 0.145 0.000 0.005 0.000 -0.004 0.000 1.366 0.000 0.005
-0.145 -0.005 0.000 0.007 0.000 0.069 0.000 -0.005 0.000
8 0.145 -0.004 0.000 0.005 0.000 0.005 0.000 1.366 0.000
0.145 0.000 -0.007 0.000 0.005 0.000 0.005 0.000 -0.069
9 0.123 0.000 -0.150 0.000 0.005 0.000 0.005 0.000 2.203
-0.123 0.007 0.000 0.000 0.000 0.000 0.000 0.069 0.000
epsilon(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 1.550 0.046 0.020 0.020 0.046 0.020 0.046 0.046 0.020
0.000 -0.046 0.020 -0.020 0.046 -0.020 0.046 -0.046 0.020
2 0.046 1.186 0.000 0.002 0.000 0.002 0.000 -0.002 0.000
0.046 0.000 -0.019 0.000 -0.001 0.000 -0.001 0.000 -0.002
3 0.020 0.000 1.413 0.000 0.002 0.000 0.002 0.000 0.006
-0.020 0.019 0.000 0.000 0.000 0.000 0.000 0.002 0.000
4 0.020 0.002 0.000 1.413 0.000 0.006 0.000 0.002 0.000
0.020 0.000 0.000 0.000 -0.019 0.000 -0.002 0.000 0.000
5 0.046 0.000 0.002 0.000 1.186 0.000 -0.002 0.000 0.002
-0.046 0.001 0.000 0.019 0.000 0.002 0.000 0.001 0.000
6 0.020 0.002 0.000 0.006 0.000 1.413 0.000 0.002 0.000
0.020 0.000 0.000 0.000 -0.002 0.000 -0.019 0.000 0.000
7 0.046 0.000 0.002 0.000 -0.002 0.000 1.186 0.000 0.002
-0.046 0.001 0.000 0.002 0.000 0.019 0.000 0.001 0.000
8 0.046 -0.002 0.000 0.002 0.000 0.002 0.000 1.186 0.000
0.046 0.000 -0.002 0.000 -0.001 0.000 -0.001 0.000 -0.019
9 0.020 0.000 0.006 0.000 0.002 0.000 0.002 0.000 1.413
-0.020 0.002 0.000 0.000 0.000 0.000 0.000 0.019 0.000
epsilon^-1(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 0.334 -0.036 -0.021 -0.021 -0.036 -0.021 -0.036 -0.036 -0.021
0.000 0.036 -0.021 0.021 -0.036 0.021 -0.036 0.036 -0.021
2 -0.036 0.757 0.000 0.004 0.000 0.004 0.000 0.011 0.000
-0.036 0.000 0.024 0.000 0.001 0.000 0.001 0.000 0.002
3 -0.021 0.000 0.486 0.000 0.004 0.000 0.004 0.000 0.037
0.021 -0.024 0.000 0.000 0.000 0.000 0.000 -0.002 0.000
4 -0.021 0.004 0.000 0.486 0.000 0.037 0.000 0.004 0.000
-0.021 0.000 0.000 0.000 0.024 0.000 0.002 0.000 0.000
5 -0.036 0.000 0.004 0.000 0.757 0.000 0.011 0.000 0.004
0.036 -0.001 0.000 -0.024 0.000 -0.002 0.000 -0.001 0.000
6 -0.021 0.004 0.000 0.037 0.000 0.486 0.000 0.004 0.000
-0.021 0.000 0.000 0.000 0.002 0.000 0.024 0.000 0.000
7 -0.036 0.000 0.004 0.000 0.011 0.000 0.757 0.000 0.004
0.036 -0.001 0.000 -0.002 0.000 -0.024 0.000 -0.001 0.000
8 -0.036 0.011 0.000 0.004 0.000 0.004 0.000 0.757 0.000
-0.036 0.000 0.002 0.000 0.001 0.000 0.001 0.000 0.024
9 -0.021 0.000 0.037 0.000 0.004 0.000 0.004 0.000 0.486
0.021 -0.002 0.000 0.000 0.000 0.000 0.000 -0.024 0.000
epsilon^-1(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 0.654 -0.025 -0.009 -0.009 -0.025 -0.009 -0.025 -0.025 -0.009
0.000 0.025 -0.009 0.009 -0.025 0.009 -0.025 0.025 -0.009
2 -0.025 0.850 0.000 0.000 0.000 0.000 0.000 0.003 0.000
-0.025 0.000 0.011 0.000 0.001 0.000 0.001 0.000 0.000
3 -0.009 0.000 0.717 0.000 0.000 0.000 0.000 0.000 -0.001
0.009 -0.011 0.000 0.000 0.000 0.000 0.000 0.000 0.000
4 -0.009 0.000 0.000 0.717 0.000 -0.001 0.000 0.000 0.000
-0.009 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000
5 -0.025 0.000 0.000 0.000 0.850 0.000 0.003 0.000 0.000
0.025 -0.001 0.000 -0.011 0.000 0.000 0.000 -0.001 0.000
6 -0.009 0.000 0.000 -0.001 0.000 0.717 0.000 0.000 0.000
-0.009 0.000 0.000 0.000 0.000 0.000 0.011 0.000 0.000
7 -0.025 0.000 0.000 0.000 0.003 0.000 0.850 0.000 0.000
0.025 -0.001 0.000 0.000 0.000 -0.011 0.000 -0.001 0.000
8 -0.025 0.003 0.000 0.000 0.000 0.000 0.000 0.850 0.000
-0.025 0.000 0.000 0.000 0.001 0.000 0.001 0.000 0.011
9 -0.009 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.717
0.009 0.000 0.000 0.000 0.000 0.000 0.000 -0.011 0.000
timing point number 990
-cpu time = 11352.73 seconds
-real time = 11359.12 seconds
q-point number 10 q = ( 0.125000, 0.000000,-0.125000) [r.l.u.]
calculating coulombian potential
timing point number 1000
-cpu time = 11352.73 seconds
-real time = 11359.12 seconds
calculating chi0(q,omega,G,G")
trying to allocate wavefunctions in real space
allocated
chi0(q=10,omega=1,G,G")
1 2 3 4 5 6 7 8 9
1 -7.691 1.016 -1.831 -1.831 1.016 -1.301 -1.301 -1.301 -1.301
0.000 -1.016 -1.831 1.831 1.016 1.301 -1.301 1.301 -1.301
2 1.016 -18.730 0.000 -0.291 0.000 0.404 0.000 0.404 0.000
1.016 0.000 3.756 0.000 1.249 0.000 0.354 0.000 0.354
3 -1.831 0.000 -18.875 0.000 -0.291 0.000 -0.692 0.000 -0.693
1.831 -3.756 0.000 0.075 0.000 -0.085 0.000 -0.085 0.000
4 -1.831 -0.291 0.000 -18.875 0.000 -0.693 0.000 -0.692 0.000
-1.831 0.000 -0.075 0.000 3.756 0.000 0.085 0.000 0.085
5 1.016 0.000 -0.291 0.000 -18.731 0.000 0.404 0.000 0.404
-1.016 -1.249 0.000 -3.756 0.000 -0.354 0.000 -0.354 0.000
6 -1.301 0.404 0.000 -0.693 0.000 -19.504 0.000 -0.423 0.000
-1.301 0.000 0.085 0.000 0.354 0.000 3.411 0.000 -0.012
7 -1.301 0.000 -0.692 0.000 0.404 0.000 -19.504 0.000 -0.423
1.301 -0.354 0.000 -0.085 0.000 -3.411 0.000 0.012 0.000
8 -1.301 0.404 0.000 -0.692 0.000 -0.423 0.000 -19.504 0.000
-1.301 0.000 0.085 0.000 0.354 0.000 -0.012 0.000 3.411
9 -1.301 0.000 -0.693 0.000 0.404 0.000 -0.423 0.000 -19.504
1.301 -0.354 0.000 -0.085 0.000 0.012 0.000 -3.411 0.000
chi0(q=10,omega=2,G,G")
1 2 3 4 5 6 7 8 9
1 -0.753 0.225 -0.351 -0.351 0.225 -0.121 -0.121 -0.121 -0.121
0.000 -0.225 -0.351 0.351 0.225 0.121 -0.121 0.121 -0.121
2 0.225 -6.788 0.000 -0.062 0.000 -0.085 0.000 -0.085 0.000
0.225 0.000 0.908 0.000 0.150 0.000 0.127 0.000 0.127
3 -0.351 0.000 -8.591 0.000 -0.062 0.000 -0.038 0.000 -0.038
0.351 -0.908 0.000 -0.083 0.000 -0.093 0.000 -0.093 0.000
4 -0.351 -0.062 0.000 -8.591 0.000 -0.038 0.000 -0.038 0.000
-0.351 0.000 0.083 0.000 0.908 0.000 0.093 0.000 0.093
5 0.225 0.000 -0.062 0.000 -6.788 0.000 -0.085 0.000 -0.085
-0.225 -0.150 0.000 -0.908 0.000 -0.127 0.000 -0.127 0.000
6 -0.121 -0.085 0.000 -0.038 0.000 -7.952 0.000 -0.075 0.000
-0.121 0.000 0.093 0.000 0.127 0.000 0.887 0.000 0.100
7 -0.121 0.000 -0.038 0.000 -0.085 0.000 -7.952 0.000 -0.075
0.121 -0.127 0.000 -0.093 0.000 -0.887 0.000 -0.100 0.000
8 -0.121 -0.085 0.000 -0.038 0.000 -0.075 0.000 -7.952 0.000
-0.121 0.000 0.093 0.000 0.127 0.000 0.100 0.000 0.887
9 -0.121 0.000 -0.038 0.000 -0.085 0.000 -0.075 0.000 -7.952
0.121 -0.127 0.000 -0.093 0.000 -0.100 0.000 -0.887 0.000
timing point number 1010
-cpu time = 12447.66 seconds
-real time = 12454.09 seconds
epsilon(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 8.667 -0.246 0.318 0.318 -0.246 0.259 0.259 0.259 0.259
0.000 0.246 0.318 -0.318 -0.246 -0.259 0.259 -0.259 0.259
2 -0.246 2.098 0.000 0.012 0.000 -0.020 0.000 -0.020 0.000
-0.246 0.000 -0.158 0.000 -0.073 0.000 -0.017 0.000 -0.017
3 0.318 0.000 1.570 0.000 0.012 0.000 0.024 0.000 0.024
-0.318 0.158 0.000 -0.002 0.000 0.003 0.000 0.003 0.000
4 0.318 0.012 0.000 1.570 0.000 0.024 0.000 0.024 0.000
0.318 0.000 0.002 0.000 -0.158 0.000 -0.003 0.000 -0.003
5 -0.246 0.000 0.012 0.000 2.098 0.000 -0.020 0.000 -0.020
0.246 0.073 0.000 0.158 0.000 0.017 0.000 0.017 0.000
6 0.259 -0.020 0.000 0.024 0.000 1.778 0.000 0.017 0.000
0.259 0.000 -0.003 0.000 -0.017 0.000 -0.136 0.000 0.000
7 0.259 0.000 0.024 0.000 -0.020 0.000 1.778 0.000 0.017
-0.259 0.017 0.000 0.003 0.000 0.136 0.000 0.000 0.000
8 0.259 -0.020 0.000 0.024 0.000 0.017 0.000 1.778 0.000
0.259 0.000 -0.003 0.000 -0.017 0.000 0.000 0.000 -0.136
9 0.259 0.000 0.024 0.000 -0.020 0.000 0.017 0.000 1.778
-0.259 0.017 0.000 0.003 0.000 0.000 0.000 0.136 0.000
epsilon(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 1.750 -0.054 0.061 0.061 -0.054 0.024 0.024 0.024 0.024
0.000 0.054 0.061 -0.061 -0.054 -0.024 0.024 -0.024 0.024
2 -0.054 1.398 0.000 0.003 0.000 0.004 0.000 0.004 0.000
-0.054 0.000 -0.038 0.000 -0.009 0.000 -0.006 0.000 -0.006
3 0.061 0.000 1.260 0.000 0.003 0.000 0.001 0.000 0.001
-0.061 0.038 0.000 0.003 0.000 0.003 0.000 0.003 0.000
4 0.061 0.003 0.000 1.260 0.000 0.001 0.000 0.001 0.000
0.061 0.000 -0.003 0.000 -0.038 0.000 -0.003 0.000 -0.003
5 -0.054 0.000 0.003 0.000 1.398 0.000 0.004 0.000 0.004
0.054 0.009 0.000 0.038 0.000 0.006 0.000 0.006 0.000
6 0.024 0.004 0.000 0.001 0.000 1.317 0.000 0.003 0.000
0.024 0.000 -0.003 0.000 -0.006 0.000 -0.035 0.000 -0.004
7 0.024 0.000 0.001 0.000 0.004 0.000 1.317 0.000 0.003
-0.024 0.006 0.000 0.003 0.000 0.035 0.000 0.004 0.000
8 0.024 0.004 0.000 0.001 0.000 0.003 0.000 1.317 0.000
0.024 0.000 -0.003 0.000 -0.006 0.000 -0.004 0.000 -0.035
9 0.024 0.000 0.001 0.000 0.004 0.000 0.003 0.000 1.317
-0.024 0.006 0.000 0.003 0.000 0.004 0.000 0.035 0.000
epsilon^-1(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 0.129 0.014 -0.025 -0.025 0.014 -0.019 -0.019 -0.019 -0.019
0.000 -0.014 -0.025 0.025 0.014 0.019 -0.019 0.019 -0.019
2 0.014 0.509 0.000 -0.004 0.000 0.007 0.000 0.007 0.000
0.014 0.000 0.038 0.000 0.016 0.000 -0.005 0.000 -0.005
3 -0.025 0.000 0.672 0.000 -0.004 0.000 0.003 0.000 0.003
0.025 -0.038 0.000 -0.002 0.000 -0.002 0.000 -0.002 0.000
4 -0.025 -0.004 0.000 0.672 0.000 0.003 0.000 0.003 0.000
-0.025 0.000 0.002 0.000 0.038 0.000 0.002 0.000 0.002
5 0.014 0.000 -0.004 0.000 0.509 0.000 0.007 0.000 0.007
-0.014 -0.016 0.000 -0.038 0.000 0.005 0.000 0.005 0.000
6 -0.019 0.007 0.000 0.003 0.000 0.595 0.000 0.005 0.000
-0.019 0.000 0.002 0.000 -0.005 0.000 0.044 0.000 -0.001
7 -0.019 0.000 0.003 0.000 0.007 0.000 0.595 0.000 0.005
0.019 0.005 0.000 -0.002 0.000 -0.044 0.000 0.001 0.000
8 -0.019 0.007 0.000 0.003 0.000 0.005 0.000 0.595 0.000
-0.019 0.000 0.002 0.000 -0.005 0.000 -0.001 0.000 0.044
9 -0.019 0.000 0.003 0.000 0.007 0.000 0.005 0.000 0.595
0.019 0.005 0.000 -0.002 0.000 0.001 0.000 -0.044 0.000
epsilon^-1(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 0.581 0.022 -0.028 -0.028 0.022 -0.011 -0.011 -0.011 -0.011
0.000 -0.022 -0.028 0.028 0.022 0.011 -0.011 0.011 -0.011
2 0.022 0.727 0.000 -0.002 0.000 -0.001 0.000 -0.001 0.000
0.022 0.000 0.018 0.000 0.005 0.000 0.001 0.000 0.001
3 -0.028 0.000 0.804 0.000 -0.002 0.000 0.002 0.000 0.002
0.028 -0.018 0.000 -0.002 0.000 -0.001 0.000 -0.001 0.000
4 -0.028 -0.002 0.000 0.804 0.000 0.002 0.000 0.002 0.000
-0.028 0.000 0.002 0.000 0.018 0.000 0.001 0.000 0.001
5 0.022 0.000 -0.002 0.000 0.727 0.000 -0.001 0.000 -0.001
-0.022 -0.005 0.000 -0.018 0.000 -0.001 0.000 -0.001 0.000
6 -0.011 -0.001 0.000 0.002 0.000 0.768 0.000 0.001 0.000
-0.011 0.000 0.001 0.000 0.001 0.000 0.019 0.000 0.001
7 -0.011 0.000 0.002 0.000 -0.001 0.000 0.768 0.000 0.001
0.011 -0.001 0.000 -0.001 0.000 -0.019 0.000 -0.001 0.000
8 -0.011 -0.001 0.000 0.002 0.000 0.001 0.000 0.768 0.000
-0.011 0.000 0.001 0.000 0.001 0.000 0.001 0.000 0.019
9 -0.011 0.000 0.002 0.000 -0.001 0.000 0.001 0.000 0.768
0.011 -0.001 0.000 -0.001 0.000 -0.001 0.000 -0.019 0.000
timing point number 1090
-cpu time = 12448.20 seconds
-real time = 12454.70 seconds
q-point number 11 q = (-0.125000, 0.000000,-0.125000) [r.l.u.]
calculating coulombian potential
timing point number 1100
-cpu time = 12448.20 seconds
-real time = 12454.70 seconds
calculating chi0(q,omega,G,G")
trying to allocate wavefunctions in real space
allocated
chi0(q=11,omega=1,G,G")
1 2 3 4 5 6 7 8 9
1 -4.824 -1.397 0.328 -1.397 0.328 0.328 -1.397 0.328 -1.397
0.000 1.397 0.328 1.397 0.328 -0.328 -1.397 -0.328 -1.397
2 -1.397 -19.127 0.000 -0.690 0.000 -0.393 0.000 -0.393 0.000
-1.397 0.000 3.931 0.000 0.331 0.000 -0.014 0.000 -0.014
3 0.328 0.000 -19.061 0.000 0.810 0.000 -0.393 0.000 -0.393
-0.328 -3.931 0.000 -0.331 0.000 -0.495 0.000 -0.495 0.000
4 -1.397 -0.690 0.000 -19.127 0.000 -0.393 0.000 -0.393 0.000
-1.397 0.000 0.331 0.000 3.931 0.000 -0.014 0.000 -0.014
5 0.328 0.000 0.810 0.000 -19.061 0.000 -0.393 0.000 -0.393
-0.328 -0.331 0.000 -3.931 0.000 -0.495 0.000 -0.495 0.000
6 0.328 -0.393 0.000 -0.393 0.000 -19.061 0.000 0.810 0.000
0.328 0.000 0.495 0.000 0.495 0.000 3.931 0.000 0.332
7 -1.397 0.000 -0.393 0.000 -0.393 0.000 -19.127 0.000 -0.690
1.397 0.014 0.000 0.014 0.000 -3.931 0.000 -0.332 0.000
8 0.328 -0.393 0.000 -0.393 0.000 0.810 0.000 -19.061 0.000
0.328 0.000 0.495 0.000 0.495 0.000 0.332 0.000 3.931
9 -1.397 0.000 -0.393 0.000 -0.393 0.000 -0.690 0.000 -19.127
1.397 0.014 0.000 0.014 0.000 -0.332 0.000 -3.931 0.000
chi0(q=11,omega=2,G,G")
1 2 3 4 5 6 7 8 9
1 -0.387 -0.195 0.100 -0.195 0.100 0.100 -0.195 0.100 -0.195
0.000 0.195 0.100 0.195 0.100 -0.100 -0.195 -0.100 -0.195
2 -0.195 -8.279 0.000 -0.037 0.000 -0.066 0.000 -0.066 0.000
-0.195 0.000 0.930 0.000 0.117 0.000 0.097 0.000 0.097
3 0.100 0.000 -7.376 0.000 -0.078 0.000 -0.066 0.000 -0.066
-0.100 -0.930 0.000 -0.117 0.000 -0.133 0.000 -0.133 0.000
4 -0.195 -0.037 0.000 -8.279 0.000 -0.066 0.000 -0.066 0.000
-0.195 0.000 0.117 0.000 0.930 0.000 0.097 0.000 0.097
5 0.100 0.000 -0.078 0.000 -7.376 0.000 -0.066 0.000 -0.066
-0.100 -0.117 0.000 -0.930 0.000 -0.133 0.000 -0.133 0.000
6 0.100 -0.066 0.000 -0.066 0.000 -7.376 0.000 -0.078 0.000
0.100 0.000 0.133 0.000 0.133 0.000 0.930 0.000 0.117
7 -0.195 0.000 -0.066 0.000 -0.066 0.000 -8.278 0.000 -0.037
0.195 -0.097 0.000 -0.097 0.000 -0.930 0.000 -0.117 0.000
8 0.100 -0.066 0.000 -0.066 0.000 -0.078 0.000 -7.376 0.000
0.100 0.000 0.133 0.000 0.133 0.000 0.117 0.000 0.930
9 -0.195 0.000 -0.066 0.000 -0.066 0.000 -0.037 0.000 -8.278
0.195 -0.097 0.000 -0.097 0.000 -0.117 0.000 -0.930 0.000
timing point number 1110
-cpu time = 13543.38 seconds
-real time = 13549.90 seconds
epsilon(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 10.618 0.369 -0.102 0.369 -0.102 -0.102 0.369 -0.102 0.369
0.000 -0.369 -0.102 -0.369 -0.102 0.102 0.369 0.102 0.369
2 0.369 1.669 0.000 0.024 0.000 0.016 0.000 0.016 0.000
0.369 0.000 -0.162 0.000 -0.014 0.000 0.000 0.000 0.000
3 -0.102 0.000 1.927 0.000 -0.039 0.000 0.016 0.000 0.016
0.102 0.162 0.000 0.014 0.000 0.024 0.000 0.024 0.000
4 0.369 0.024 0.000 1.669 0.000 0.016 0.000 0.016 0.000
0.369 0.000 -0.014 0.000 -0.162 0.000 0.000 0.000 0.000
5 -0.102 0.000 -0.039 0.000 1.927 0.000 0.016 0.000 0.016
0.102 0.014 0.000 0.162 0.000 0.024 0.000 0.024 0.000
6 -0.102 0.016 0.000 0.016 0.000 1.927 0.000 -0.039 0.000
-0.102 0.000 -0.024 0.000 -0.024 0.000 -0.162 0.000 -0.014
7 0.369 0.000 0.016 0.000 0.016 0.000 1.669 0.000 0.024
-0.369 0.000 0.000 0.000 0.000 0.162 0.000 0.014 0.000
8 -0.102 0.016 0.000 0.016 0.000 -0.039 0.000 1.927 0.000
-0.102 0.000 -0.024 0.000 -0.024 0.000 -0.014 0.000 -0.162
9 0.369 0.000 0.016 0.000 0.016 0.000 0.024 0.000 1.669
-0.369 0.000 0.000 0.000 0.000 0.014 0.000 0.162 0.000
epsilon(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 1.772 0.051 -0.031 0.051 -0.031 -0.031 0.051 -0.031 0.051
0.000 -0.051 -0.031 -0.051 -0.031 0.031 0.051 0.031 0.051
2 0.051 1.290 0.000 0.001 0.000 0.003 0.000 0.003 0.000
0.051 0.000 -0.038 0.000 -0.005 0.000 -0.003 0.000 -0.003
3 -0.031 0.000 1.359 0.000 0.004 0.000 0.003 0.000 0.003
0.031 0.038 0.000 0.005 0.000 0.006 0.000 0.006 0.000
4 0.051 0.001 0.000 1.290 0.000 0.003 0.000 0.003 0.000
0.051 0.000 -0.005 0.000 -0.038 0.000 -0.003 0.000 -0.003
5 -0.031 0.000 0.004 0.000 1.359 0.000 0.003 0.000 0.003
0.031 0.005 0.000 0.038 0.000 0.006 0.000 0.006 0.000
6 -0.031 0.003 0.000 0.003 0.000 1.359 0.000 0.004 0.000
-0.031 0.000 -0.006 0.000 -0.006 0.000 -0.038 0.000 -0.005
7 0.051 0.000 0.003 0.000 0.003 0.000 1.290 0.000 0.001
-0.051 0.003 0.000 0.003 0.000 0.038 0.000 0.005 0.000
8 -0.031 0.003 0.000 0.003 0.000 0.004 0.000 1.359 0.000
-0.031 0.000 -0.006 0.000 -0.006 0.000 -0.005 0.000 -0.038
9 0.051 0.000 0.003 0.000 0.003 0.000 0.001 0.000 1.290
-0.051 0.003 0.000 0.003 0.000 0.005 0.000 0.038 0.000
epsilon^-1(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 0.104 -0.023 0.005 -0.023 0.005 0.005 -0.023 0.005 -0.023
0.000 0.023 0.005 0.023 0.005 -0.005 -0.023 -0.005 -0.023
2 -0.023 0.636 0.000 0.006 0.000 -0.002 0.000 -0.002 0.000
-0.023 0.000 0.043 0.000 -0.004 0.000 0.002 0.000 0.002
3 0.005 0.000 0.548 0.000 0.017 0.000 -0.002 0.000 -0.002
-0.005 -0.043 0.000 0.004 0.000 -0.002 0.000 -0.002 0.000
4 -0.023 0.006 0.000 0.636 0.000 -0.002 0.000 -0.002 0.000
-0.023 0.000 -0.004 0.000 0.043 0.000 0.002 0.000 0.002
5 0.005 0.000 0.017 0.000 0.548 0.000 -0.002 0.000 -0.002
-0.005 0.004 0.000 -0.043 0.000 -0.002 0.000 -0.002 0.000
6 0.005 -0.002 0.000 -0.002 0.000 0.548 0.000 0.017 0.000
0.005 0.000 0.002 0.000 0.002 0.000 0.043 0.000 -0.004
7 -0.023 0.000 -0.002 0.000 -0.002 0.000 0.636 0.000 0.006
0.023 -0.002 0.000 -0.002 0.000 -0.043 0.000 0.004 0.000
8 0.005 -0.002 0.000 -0.002 0.000 0.017 0.000 0.548 0.000
0.005 0.000 0.002 0.000 0.002 0.000 -0.004 0.000 0.043
9 -0.023 0.000 -0.002 0.000 -0.002 0.000 0.006 0.000 0.636
0.023 -0.002 0.000 -0.002 0.000 0.004 0.000 -0.043 0.000
epsilon^-1(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 0.574 -0.023 0.013 -0.023 0.013 0.013 -0.023 0.013 -0.023
0.000 0.023 0.013 0.023 0.013 -0.013 -0.023 -0.013 -0.023
2 -0.023 0.786 0.000 0.003 0.000 -0.001 0.000 -0.001 0.000
-0.023 0.000 0.019 0.000 0.000 0.000 0.002 0.000 0.002
3 0.013 0.000 0.746 0.000 0.001 0.000 -0.001 0.000 -0.001
-0.013 -0.019 0.000 0.000 0.000 -0.002 0.000 -0.002 0.000
4 -0.023 0.003 0.000 0.786 0.000 -0.001 0.000 -0.001 0.000
-0.023 0.000 0.000 0.000 0.019 0.000 0.002 0.000 0.002
5 0.013 0.000 0.001 0.000 0.746 0.000 -0.001 0.000 -0.001
-0.013 0.000 0.000 -0.019 0.000 -0.002 0.000 -0.002 0.000
6 0.013 -0.001 0.000 -0.001 0.000 0.746 0.000 0.001 0.000
0.013 0.000 0.002 0.000 0.002 0.000 0.019 0.000 0.000
7 -0.023 0.000 -0.001 0.000 -0.001 0.000 0.786 0.000 0.003
0.023 -0.002 0.000 -0.002 0.000 -0.019 0.000 0.000 0.000
8 0.013 -0.001 0.000 -0.001 0.000 0.001 0.000 0.746 0.000
0.013 0.000 0.002 0.000 0.002 0.000 0.000 0.000 0.019
9 -0.023 0.000 -0.001 0.000 -0.001 0.000 0.003 0.000 0.786
0.023 -0.002 0.000 -0.002 0.000 0.000 0.000 -0.019 0.000
timing point number 1190
-cpu time = 13543.95 seconds
-real time = 13550.51 seconds
q-point number 12 q = (-0.125000,-0.250000,-0.375000) [r.l.u.]
calculating coulombian potential
timing point number 1200
-cpu time = 13543.95 seconds
-real time = 13550.51 seconds
calculating chi0(q,omega,G,G")
trying to allocate wavefunctions in real space
allocated
chi0(q=12,omega=1,G,G")
1 2 3 4 5 6 7 8 9
1 -12.944 -1.401 -2.321 -2.437 0.310 0.310 -2.437 -2.321 -1.401
0.000 1.401 -2.321 2.437 0.310 -0.310 -2.437 2.321 -1.401
2 -1.401 -19.643 0.000 -0.531 0.000 1.237 0.000 -0.395 0.000
-1.401 0.000 2.674 0.000 0.303 0.000 0.193 0.000 -0.068
3 -2.321 0.000 -19.428 0.000 -0.087 0.000 -0.465 0.000 -0.395
2.321 -2.674 0.000 0.135 0.000 -0.224 0.000 0.034 0.000
4 -2.437 -0.531 0.000 -18.644 0.000 -0.358 0.000 -0.465 0.000
-2.437 0.000 -0.135 0.000 3.080 0.000 -0.229 0.000 0.193
5 0.310 0.000 -0.087 0.000 -19.030 0.000 -0.358 0.000 1.237
-0.310 -0.303 0.000 -3.080 0.000 -1.223 0.000 -0.224 0.000
6 0.310 1.237 0.000 -0.358 0.000 -19.030 0.000 -0.088 0.000
0.310 0.000 0.224 0.000 1.223 0.000 3.080 0.000 0.303
7 -2.437 0.000 -0.465 0.000 -0.358 0.000 -18.643 0.000 -0.531
2.437 -0.193 0.000 0.229 0.000 -3.080 0.000 0.135 0.000
8 -2.321 -0.395 0.000 -0.465 0.000 -0.088 0.000 -19.428 0.000
-2.321 0.000 -0.034 0.000 0.224 0.000 -0.135 0.000 2.674
9 -1.401 0.000 -0.395 0.000 1.237 0.000 -0.531 0.000 -19.643
1.401 0.068 0.000 -0.193 0.000 -0.303 0.000 -2.674 0.000
chi0(q=12,omega=2,G,G")
1 2 3 4 5 6 7 8 9
1 -1.747 -0.145 -0.388 -0.554 0.224 0.224 -0.554 -0.388 -0.145
0.000 0.145 -0.388 0.554 0.224 -0.224 -0.554 0.388 -0.145
2 -0.145 -7.670 0.000 -0.039 0.000 -0.097 0.000 -0.084 0.000
-0.145 0.000 0.790 0.000 0.110 0.000 0.082 0.000 0.084
3 -0.388 0.000 -8.440 0.000 -0.099 0.000 -0.002 0.000 -0.084
0.388 -0.790 0.000 -0.069 0.000 -0.110 0.000 -0.069 0.000
4 -0.554 -0.039 0.000 -8.832 0.000 -0.062 0.000 -0.002 0.000
-0.554 0.000 0.069 0.000 0.824 0.000 0.067 0.000 0.082
5 0.224 0.000 -0.099 0.000 -6.280 0.000 -0.062 0.000 -0.097
-0.224 -0.110 0.000 -0.824 0.000 -0.134 0.000 -0.110 0.000
6 0.224 -0.097 0.000 -0.062 0.000 -6.281 0.000 -0.099 0.000
0.224 0.000 0.110 0.000 0.134 0.000 0.824 0.000 0.110
7 -0.554 0.000 -0.002 0.000 -0.062 0.000 -8.832 0.000 -0.039
0.554 -0.082 0.000 -0.067 0.000 -0.824 0.000 -0.069 0.000
8 -0.388 -0.084 0.000 -0.002 0.000 -0.099 0.000 -8.440 0.000
-0.388 0.000 0.069 0.000 0.110 0.000 0.069 0.000 0.790
9 -0.145 0.000 -0.084 0.000 -0.097 0.000 -0.039 0.000 -7.670
0.145 -0.084 0.000 -0.082 0.000 -0.110 0.000 -0.790 0.000
timing point number 1210
-cpu time = 14639.45 seconds
-real time = 14646.04 seconds
epsilon(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 6.162 0.186 0.265 0.248 -0.051 -0.051 0.248 0.265 0.186
0.000 -0.186 0.265 -0.248 -0.051 0.051 0.248 -0.265 0.186
2 0.186 1.870 0.000 0.018 0.000 -0.068 0.000 0.015 0.000
0.186 0.000 -0.102 0.000 -0.017 0.000 -0.007 0.000 0.003
3 0.265 0.000 1.635 0.000 0.004 0.000 0.014 0.000 0.015
-0.265 0.102 0.000 -0.004 0.000 0.011 0.000 -0.001 0.000
4 0.248 0.018 0.000 1.483 0.000 0.015 0.000 0.014 0.000
0.248 0.000 0.004 0.000 -0.130 0.000 0.006 0.000 -0.007
5 -0.051 0.000 0.004 0.000 2.308 0.000 0.015 0.000 -0.068
0.051 0.017 0.000 0.130 0.000 0.084 0.000 0.011 0.000
6 -0.051 -0.068 0.000 0.015 0.000 2.308 0.000 0.004 0.000
-0.051 0.000 -0.011 0.000 -0.084 0.000 -0.130 0.000 -0.017
7 0.248 0.000 0.014 0.000 0.015 0.000 1.483 0.000 0.018
-0.248 0.007 0.000 -0.006 0.000 0.130 0.000 -0.004 0.000
8 0.265 0.015 0.000 0.014 0.000 0.004 0.000 1.635 0.000
0.265 0.000 0.001 0.000 -0.011 0.000 0.004 0.000 -0.102
9 0.186 0.000 0.015 0.000 -0.068 0.000 0.018 0.000 1.870
-0.186 -0.003 0.000 0.007 0.000 0.017 0.000 0.102 0.000
epsilon(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 1.697 0.019 0.044 0.056 -0.037 -0.037 0.056 0.044 0.019
0.000 -0.019 0.044 -0.056 -0.037 0.037 0.056 -0.044 0.019
2 0.019 1.340 0.000 0.001 0.000 0.005 0.000 0.003 0.000
0.019 0.000 -0.030 0.000 -0.006 0.000 -0.003 0.000 -0.004
3 0.044 0.000 1.276 0.000 0.005 0.000 0.000 0.000 0.003
-0.044 0.030 0.000 0.002 0.000 0.005 0.000 0.002 0.000
4 0.056 0.001 0.000 1.229 0.000 0.003 0.000 0.000 0.000
0.056 0.000 -0.002 0.000 -0.035 0.000 -0.002 0.000 -0.003
5 -0.037 0.000 0.005 0.000 1.432 0.000 0.003 0.000 0.005
0.037 0.006 0.000 0.035 0.000 0.009 0.000 0.005 0.000
6 -0.037 0.005 0.000 0.003 0.000 1.432 0.000 0.005 0.000
-0.037 0.000 -0.005 0.000 -0.009 0.000 -0.035 0.000 -0.006
7 0.056 0.000 0.000 0.000 0.003 0.000 1.229 0.000 0.001
-0.056 0.003 0.000 0.002 0.000 0.035 0.000 0.002 0.000
8 0.044 0.003 0.000 0.000 0.000 0.005 0.000 1.276 0.000
0.044 0.000 -0.002 0.000 -0.005 0.000 -0.002 0.000 -0.030
9 0.019 0.000 0.003 0.000 0.005 0.000 0.001 0.000 1.340
-0.019 0.004 0.000 0.003 0.000 0.006 0.000 0.030 0.000
epsilon^-1(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 0.178 -0.018 -0.029 -0.029 0.002 0.002 -0.029 -0.029 -0.018
0.000 0.018 -0.029 0.029 0.002 -0.002 -0.029 0.029 -0.018
2 -0.018 0.566 0.000 0.003 0.000 0.021 0.000 0.005 0.000
-0.018 0.000 0.035 0.000 -0.001 0.000 0.003 0.000 -0.003
3 -0.029 0.000 0.645 0.000 0.002 0.000 0.007 0.000 0.005
0.029 -0.035 0.000 -0.002 0.000 0.003 0.000 -0.002 0.000
4 -0.029 0.003 0.000 0.707 0.000 -0.001 0.000 0.007 0.000
-0.029 0.000 0.002 0.000 0.033 0.000 0.001 0.000 0.003
5 0.002 0.000 0.002 0.000 0.463 0.000 -0.001 0.000 0.021
-0.002 0.001 0.000 -0.033 0.000 -0.013 0.000 0.003 0.000
6 0.002 0.021 0.000 -0.001 0.000 0.463 0.000 0.002 0.000
0.002 0.000 -0.003 0.000 0.013 0.000 0.033 0.000 -0.001
7 -0.029 0.000 0.007 0.000 -0.001 0.000 0.707 0.000 0.003
0.029 -0.003 0.000 -0.001 0.000 -0.033 0.000 -0.002 0.000
8 -0.029 0.005 0.000 0.007 0.000 0.002 0.000 0.645 0.000
-0.029 0.000 0.002 0.000 -0.003 0.000 0.002 0.000 0.035
9 -0.018 0.000 0.005 0.000 0.021 0.000 0.003 0.000 0.566
0.018 0.003 0.000 -0.003 0.000 0.001 0.000 -0.035 0.000
epsilon^-1(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 0.599 -0.009 -0.021 -0.027 0.015 0.015 -0.027 -0.021 -0.009
0.000 0.009 -0.021 0.027 0.015 -0.015 -0.027 0.021 -0.009
2 -0.009 0.755 0.000 0.001 0.000 -0.001 0.000 0.001 0.000
-0.009 0.000 0.016 0.000 0.001 0.000 0.000 0.000 0.001
3 -0.021 0.000 0.793 0.000 -0.002 0.000 0.003 0.000 0.001
0.021 -0.016 0.000 -0.001 0.000 0.000 0.000 -0.001 0.000
4 -0.027 0.001 0.000 0.823 0.000 -0.001 0.000 0.003 0.000
-0.027 0.000 0.001 0.000 0.017 0.000 0.002 0.000 0.000
5 0.015 0.000 -0.002 0.000 0.709 0.000 -0.001 0.000 -0.001
-0.015 -0.001 0.000 -0.017 0.000 -0.004 0.000 0.000 0.000
6 0.015 -0.001 0.000 -0.001 0.000 0.709 0.000 -0.002 0.000
0.015 0.000 0.000 0.000 0.004 0.000 0.017 0.000 0.001
7 -0.027 0.000 0.003 0.000 -0.001 0.000 0.823 0.000 0.001
0.027 0.000 0.000 -0.002 0.000 -0.017 0.000 -0.001 0.000
8 -0.021 0.001 0.000 0.003 0.000 -0.002 0.000 0.793 0.000
-0.021 0.000 0.001 0.000 0.000 0.000 0.001 0.000 0.016
9 -0.009 0.000 0.001 0.000 -0.001 0.000 0.001 0.000 0.755
0.009 -0.001 0.000 0.000 0.000 -0.001 0.000 -0.016 0.000
timing point number 1290
-cpu time = 14640.01 seconds
-real time = 14646.64 seconds
q-point number 13 q = (-0.125000, 0.500000, 0.375000) [r.l.u.]
calculating coulombian potential
timing point number 1300
-cpu time = 14640.01 seconds
-real time = 14646.64 seconds
calculating chi0(q,omega,G,G")
trying to allocate wavefunctions in real space
allocated
chi0(q=13,omega=1,G,G")
1 2 3 4 5 6 7 8 9
1 -18.689 -2.964 -1.420 -1.944 -2.789 -2.789 -1.944 -1.420 -2.964
0.000 2.964 -1.420 1.944 -2.789 2.789 -1.944 1.420 -2.964
2 -2.964 -17.081 0.000 0.054 0.000 0.185 0.000 -0.313 0.000
-2.964 0.000 2.044 0.000 -0.230 0.000 0.010 0.000 -0.291
3 -1.420 0.000 -19.574 0.000 -0.176 0.000 1.931 0.000 -0.313
1.420 -2.044 0.000 0.000 0.000 -0.128 0.000 0.000 0.000
4 -1.944 0.054 0.000 -19.472 0.000 -0.001 0.000 1.931 0.000
-1.944 0.000 0.000 0.000 1.618 0.000 0.000 0.000 0.010
5 -2.789 0.000 -0.176 0.000 -18.018 0.000 -0.001 0.000 0.184
2.789 0.230 0.000 -1.618 0.000 0.053 0.000 -0.128 0.000
6 -2.789 0.185 0.000 -0.001 0.000 -18.018 0.000 -0.176 0.000
-2.789 0.000 0.128 0.000 -0.053 0.000 1.618 0.000 -0.230
7 -1.944 0.000 1.931 0.000 -0.001 0.000 -19.472 0.000 0.054
1.944 -0.010 0.000 0.000 0.000 -1.618 0.000 0.000 0.000
8 -1.420 -0.313 0.000 1.931 0.000 -0.176 0.000 -19.574 0.000
-1.420 0.000 0.000 0.000 0.128 0.000 0.000 0.000 2.044
9 -2.964 0.000 -0.313 0.000 0.184 0.000 0.054 0.000 -17.080
2.964 0.291 0.000 -0.010 0.000 0.230 0.000 -2.044 0.000
chi0(q=13,omega=2,G,G")
1 2 3 4 5 6 7 8 9
1 -4.594 -0.954 -0.098 -0.416 -0.878 -0.878 -0.416 -0.098 -0.954
0.000 0.954 -0.098 0.416 -0.878 0.878 -0.416 0.098 -0.954
2 -0.954 -8.948 0.000 -0.018 0.000 0.076 0.000 -0.043 0.000
-0.954 0.000 0.525 0.000 0.047 0.000 0.056 0.000 0.057
3 -0.098 0.000 -5.816 0.000 -0.101 0.000 -0.108 0.000 -0.043
0.098 -0.525 0.000 0.000 0.000 -0.069 0.000 0.000 0.000
4 -0.416 -0.018 0.000 -7.413 0.000 -0.070 0.000 -0.108 0.000
-0.416 0.000 0.000 0.000 0.499 0.000 0.000 0.000 0.056
5 -0.878 0.000 -0.101 0.000 -8.953 0.000 -0.070 0.000 0.076
0.878 -0.047 0.000 -0.499 0.000 -0.038 0.000 -0.069 0.000
6 -0.878 0.076 0.000 -0.070 0.000 -8.952 0.000 -0.101 0.000
-0.878 0.000 0.069 0.000 0.038 0.000 0.499 0.000 0.047
7 -0.416 0.000 -0.108 0.000 -0.070 0.000 -7.413 0.000 -0.018
0.416 -0.056 0.000 0.000 0.000 -0.499 0.000 0.000 0.000
8 -0.098 -0.043 0.000 -0.108 0.000 -0.101 0.000 -5.816 0.000
-0.098 0.000 0.000 0.000 0.069 0.000 0.000 0.000 0.525
9 -0.954 0.000 -0.043 0.000 0.076 0.000 -0.018 0.000 -8.948
0.954 -0.057 0.000 -0.056 0.000 -0.047 0.000 -0.525 0.000
timing point number 1310
-cpu time = 15735.44 seconds
-real time = 15742.10 seconds
epsilon(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 3.192 0.140 0.137 0.147 0.143 0.143 0.147 0.137 0.140
0.000 -0.140 0.137 -0.147 0.143 -0.143 0.147 -0.137 0.140
2 0.140 1.324 0.000 -0.002 0.000 -0.004 0.000 0.012 0.000
0.140 0.000 -0.080 0.000 0.005 0.000 0.000 0.000 0.006
3 0.137 0.000 2.561 0.000 0.007 0.000 -0.120 0.000 0.012
-0.137 0.080 0.000 0.000 0.000 0.005 0.000 0.000 0.000
4 0.147 -0.002 0.000 1.947 0.000 0.000 0.000 -0.120 0.000
0.147 0.000 0.000 0.000 -0.053 0.000 0.000 0.000 0.000
5 0.143 0.000 0.007 0.000 1.404 0.000 0.000 0.000 -0.004
-0.143 -0.005 0.000 0.053 0.000 -0.001 0.000 0.005 0.000
6 0.143 -0.004 0.000 0.000 0.000 1.404 0.000 0.007 0.000
0.143 0.000 -0.005 0.000 0.001 0.000 -0.053 0.000 0.005
7 0.147 0.000 -0.120 0.000 0.000 0.000 1.947 0.000 -0.002
-0.147 0.000 0.000 0.000 0.000 0.053 0.000 0.000 0.000
8 0.137 0.012 0.000 -0.120 0.000 0.007 0.000 2.561 0.000
0.137 0.000 0.000 0.000 -0.005 0.000 0.000 0.000 -0.080
9 0.140 0.000 0.012 0.000 -0.004 0.000 -0.002 0.000 1.324
-0.140 -0.006 0.000 0.000 0.000 -0.005 0.000 0.080 0.000
epsilon(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 1.539 0.045 0.010 0.031 0.045 0.045 0.031 0.010 0.045
0.000 -0.045 0.010 -0.031 0.045 -0.045 0.031 -0.010 0.045
2 0.045 1.170 0.000 0.001 0.000 -0.002 0.000 0.002 0.000
0.045 0.000 -0.020 0.000 -0.001 0.000 -0.002 0.000 -0.001
3 0.010 0.000 1.464 0.000 0.004 0.000 0.007 0.000 0.002
-0.010 0.020 0.000 0.000 0.000 0.003 0.000 0.000 0.000
4 0.031 0.001 0.000 1.361 0.000 0.002 0.000 0.007 0.000
0.031 0.000 0.000 0.000 -0.016 0.000 0.000 0.000 -0.002
5 0.045 0.000 0.004 0.000 1.201 0.000 0.002 0.000 -0.002
-0.045 0.001 0.000 0.016 0.000 0.001 0.000 0.003 0.000
6 0.045 -0.002 0.000 0.002 0.000 1.201 0.000 0.004 0.000
0.045 0.000 -0.003 0.000 -0.001 0.000 -0.016 0.000 -0.001
7 0.031 0.000 0.007 0.000 0.002 0.000 1.361 0.000 0.001
-0.031 0.002 0.000 0.000 0.000 0.016 0.000 0.000 0.000
8 0.010 0.002 0.000 0.007 0.000 0.004 0.000 1.464 0.000
0.010 0.000 0.000 0.000 -0.003 0.000 0.000 0.000 -0.020
9 0.045 0.000 0.002 0.000 -0.002 0.000 0.001 0.000 1.170
-0.045 0.001 0.000 0.002 0.000 0.001 0.000 0.020 0.000
epsilon^-1(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 0.338 -0.036 -0.021 -0.027 -0.035 -0.035 -0.027 -0.021 -0.036
0.000 0.036 -0.021 0.027 -0.035 0.035 -0.027 0.021 -0.036
2 -0.036 0.779 0.000 0.008 0.000 0.010 0.000 0.002 0.000
-0.036 0.000 0.025 0.000 0.001 0.000 0.001 0.000 0.001
3 -0.021 0.000 0.421 0.000 0.004 0.000 0.031 0.000 0.002
0.021 -0.025 0.000 0.000 0.000 -0.001 0.000 0.000 0.000
4 -0.027 0.008 0.000 0.546 0.000 0.007 0.000 0.031 0.000
-0.027 0.000 0.000 0.000 0.022 0.000 0.000 0.000 0.001
5 -0.035 0.000 0.004 0.000 0.738 0.000 0.007 0.000 0.010
0.035 -0.001 0.000 -0.022 0.000 -0.002 0.000 -0.001 0.000
6 -0.035 0.010 0.000 0.007 0.000 0.738 0.000 0.004 0.000
-0.035 0.000 0.001 0.000 0.002 0.000 0.022 0.000 0.001
7 -0.027 0.000 0.031 0.000 0.007 0.000 0.546 0.000 0.008
0.027 -0.001 0.000 0.000 0.000 -0.022 0.000 0.000 0.000
8 -0.021 0.002 0.000 0.031 0.000 0.004 0.000 0.421 0.000
-0.021 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.025
9 -0.036 0.000 0.002 0.000 0.010 0.000 0.008 0.000 0.779
0.036 -0.001 0.000 -0.001 0.000 -0.001 0.000 -0.025 0.000
epsilon^-1(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 0.659 -0.026 -0.004 -0.015 -0.025 -0.025 -0.015 -0.004 -0.026
0.000 0.026 -0.004 0.015 -0.025 0.025 -0.015 0.004 -0.026
2 -0.026 0.862 0.000 0.002 0.000 0.003 0.000 0.000 0.000
-0.026 0.000 0.011 0.000 0.001 0.000 0.000 0.000 0.001
3 -0.004 0.000 0.692 0.000 -0.001 0.000 -0.001 0.000 0.000
0.004 -0.011 0.000 0.000 0.000 0.000 0.000 0.000 0.000
4 -0.015 0.002 0.000 0.744 0.000 0.001 0.000 -0.001 0.000
-0.015 0.000 0.000 0.000 0.010 0.000 0.000 0.000 0.000
5 -0.025 0.000 -0.001 0.000 0.841 0.000 0.001 0.000 0.003
0.025 -0.001 0.000 -0.010 0.000 -0.001 0.000 0.000 0.000
6 -0.025 0.003 0.000 0.001 0.000 0.841 0.000 -0.001 0.000
-0.025 0.000 0.000 0.000 0.001 0.000 0.010 0.000 0.001
7 -0.015 0.000 -0.001 0.000 0.001 0.000 0.744 0.000 0.002
0.015 0.000 0.000 0.000 0.000 -0.010 0.000 0.000 0.000
8 -0.004 0.000 0.000 -0.001 0.000 -0.001 0.000 0.692 0.000
-0.004 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.011
9 -0.026 0.000 0.000 0.000 0.003 0.000 0.002 0.000 0.862
0.026 -0.001 0.000 0.000 0.000 -0.001 0.000 -0.011 0.000
timing point number 1390
-cpu time = 15735.99 seconds
-real time = 15742.70 seconds
q-point number 14 q = (-0.500000,-0.500000,-0.250000) [r.l.u.]
calculating coulombian potential
timing point number 1400
-cpu time = 15735.99 seconds
-real time = 15742.70 seconds
calculating chi0(q,omega,G,G")
trying to allocate wavefunctions in real space
allocated
chi0(q=14,omega=1,G,G")
1 2 3 4 5 6 7 8 9
1 -16.827 -2.903 -1.699 -1.666 -2.516 0.313 -2.647 -2.903 -1.699
0.000 2.903 -1.699 1.666 -2.516 -0.313 -2.647 2.903 -1.699
2 -2.903 -18.420 0.000 -0.215 0.000 -0.420 0.000 -0.106 0.000
-2.903 0.000 2.127 0.000 -0.090 0.000 -0.302 0.000 -0.020
3 -1.699 0.000 -20.054 0.000 -0.231 0.000 -0.121 0.000 1.162
1.699 -2.127 0.000 0.008 0.000 -0.529 0.000 0.020 0.000
4 -1.666 -0.215 0.000 -19.044 0.000 1.998 0.000 -0.215 0.000
-1.666 0.000 -0.008 0.000 1.995 0.000 0.115 0.000 -0.008
5 -2.516 0.000 -0.231 0.000 -19.103 0.000 0.050 0.000 -0.231
2.516 0.090 0.000 -1.995 0.000 -0.375 0.000 0.090 0.000
6 0.313 -0.420 0.000 1.998 0.000 -18.273 0.000 -0.420 0.000
0.313 0.000 0.529 0.000 0.375 0.000 2.766 0.000 0.529
7 -2.647 0.000 -0.121 0.000 0.050 0.000 -17.509 0.000 -0.122
2.647 0.302 0.000 -0.115 0.000 -2.766 0.000 0.301 0.000
8 -2.903 -0.106 0.000 -0.215 0.000 -0.420 0.000 -18.419 0.000
-2.903 0.000 -0.020 0.000 -0.090 0.000 -0.301 0.000 2.126
9 -1.699 0.000 1.162 0.000 -0.231 0.000 -0.122 0.000 -20.054
1.699 0.020 0.000 0.008 0.000 -0.529 0.000 -2.126 0.000
chi0(q=14,omega=2,G,G")
1 2 3 4 5 6 7 8 9
1 -3.351 -0.740 -0.149 -0.420 -0.609 0.287 -0.832 -0.740 -0.149
0.000 0.740 -0.149 0.420 -0.609 -0.287 -0.832 0.740 -0.149
2 -0.740 -8.908 0.000 -0.041 0.000 -0.090 0.000 0.038 0.000
-0.740 0.000 0.640 0.000 0.046 0.000 0.057 0.000 0.069
3 -0.149 0.000 -6.919 0.000 -0.121 0.000 -0.019 0.000 -0.124
0.149 -0.640 0.000 -0.046 0.000 -0.076 0.000 -0.069 0.000
4 -0.420 -0.041 0.000 -8.023 0.000 -0.103 0.000 -0.041 0.000
-0.420 0.000 0.046 0.000 0.621 0.000 0.061 0.000 0.046
5 -0.609 0.000 -0.121 0.000 -8.631 0.000 0.044 0.000 -0.121
0.609 -0.046 0.000 -0.621 0.000 -0.098 0.000 -0.046 0.000
6 0.287 -0.090 0.000 -0.103 0.000 -4.913 0.000 -0.090 0.000
0.287 0.000 0.076 0.000 0.098 0.000 0.690 0.000 0.076
7 -0.832 0.000 -0.019 0.000 0.044 0.000 -8.974 0.000 -0.019
0.832 -0.057 0.000 -0.061 0.000 -0.690 0.000 -0.057 0.000
8 -0.740 0.038 0.000 -0.041 0.000 -0.090 0.000 -8.908 0.000
-0.740 0.000 0.069 0.000 0.046 0.000 0.057 0.000 0.640
9 -0.149 0.000 -0.124 0.000 -0.121 0.000 -0.019 0.000 -6.919
0.149 -0.069 0.000 -0.046 0.000 -0.076 0.000 -0.640 0.000
timing point number 1410
-cpu time = 16831.71 seconds
-real time = 16838.46 seconds
epsilon(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 4.050 0.192 0.173 0.140 0.185 -0.043 0.160 0.192 0.173
0.000 -0.192 0.173 -0.140 0.185 0.043 0.160 -0.192 0.173
2 0.192 1.443 0.000 0.007 0.000 0.021 0.000 0.003 0.000
0.192 0.000 -0.079 0.000 0.002 0.000 0.007 0.000 0.001
3 0.173 0.000 2.142 0.000 0.010 0.000 0.004 0.000 -0.066
-0.173 0.079 0.000 0.000 0.000 0.041 0.000 -0.001 0.000
4 0.140 0.007 0.000 1.745 0.000 -0.128 0.000 0.007 0.000
0.140 0.000 0.000 0.000 -0.068 0.000 -0.003 0.000 0.000
5 0.185 0.000 0.010 0.000 1.569 0.000 -0.001 0.000 0.010
-0.185 -0.002 0.000 0.068 0.000 0.021 0.000 -0.002 0.000
6 -0.043 0.021 0.000 -0.128 0.000 2.918 0.000 0.021 0.000
-0.043 0.000 -0.041 0.000 -0.021 0.000 -0.127 0.000 -0.041
7 0.160 0.000 0.004 0.000 -0.001 0.000 1.353 0.000 0.004
-0.160 -0.007 0.000 0.003 0.000 0.127 0.000 -0.007 0.000
8 0.192 0.003 0.000 0.007 0.000 0.021 0.000 1.442 0.000
0.192 0.000 0.001 0.000 0.002 0.000 0.007 0.000 -0.079
9 0.173 0.000 -0.066 0.000 0.010 0.000 0.004 0.000 2.142
-0.173 -0.001 0.000 0.000 0.000 0.041 0.000 0.079 0.000
epsilon(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 1.607 0.049 0.015 0.035 0.045 -0.040 0.050 0.049 0.015
0.000 -0.049 0.015 -0.035 0.045 0.040 0.050 -0.049 0.015
2 0.049 1.214 0.000 0.001 0.000 0.005 0.000 -0.001 0.000
0.049 0.000 -0.024 0.000 -0.001 0.000 -0.001 0.000 -0.003
3 0.015 0.000 1.394 0.000 0.005 0.000 0.001 0.000 0.007
-0.015 0.024 0.000 0.002 0.000 0.006 0.000 0.003 0.000
4 0.035 0.001 0.000 1.314 0.000 0.007 0.000 0.001 0.000
0.035 0.000 -0.002 0.000 -0.021 0.000 -0.002 0.000 -0.002
5 0.045 0.000 0.005 0.000 1.257 0.000 -0.001 0.000 0.005
-0.045 0.001 0.000 0.021 0.000 0.005 0.000 0.001 0.000
6 -0.040 0.005 0.000 0.007 0.000 1.516 0.000 0.005 0.000
-0.040 0.000 -0.006 0.000 -0.005 0.000 -0.032 0.000 -0.006
7 0.050 0.000 0.001 0.000 -0.001 0.000 1.181 0.000 0.001
-0.050 0.001 0.000 0.002 0.000 0.032 0.000 0.001 0.000
8 0.049 -0.001 0.000 0.001 0.000 0.005 0.000 1.214 0.000
0.049 0.000 -0.003 0.000 -0.001 0.000 -0.001 0.000 -0.024
9 0.015 0.000 0.007 0.000 0.005 0.000 0.001 0.000 1.394
-0.015 0.003 0.000 0.002 0.000 0.006 0.000 0.024 0.000
epsilon^-1(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 0.269 -0.036 -0.022 -0.023 -0.033 0.001 -0.031 -0.036 -0.022
0.000 0.036 -0.022 0.023 -0.033 -0.001 -0.031 0.036 -0.022
2 -0.036 0.723 0.000 0.006 0.000 -0.003 0.000 0.010 0.000
-0.036 0.000 0.028 0.000 0.002 0.000 0.000 0.000 0.001
3 -0.022 0.000 0.499 0.000 0.005 0.000 0.006 0.000 0.023
0.022 -0.028 0.000 0.001 0.000 -0.004 0.000 -0.001 0.000
4 -0.023 0.006 0.000 0.604 0.000 0.029 0.000 0.006 0.000
-0.023 0.000 -0.001 0.000 0.027 0.000 0.003 0.000 -0.001
5 -0.033 0.000 0.005 0.000 0.667 0.000 0.010 0.000 0.005
0.033 -0.002 0.000 -0.027 0.000 0.000 0.000 -0.002 0.000
6 0.001 -0.003 0.000 0.029 0.000 0.371 0.000 -0.003 0.000
0.001 0.000 0.004 0.000 0.000 0.000 0.029 0.000 0.004
7 -0.031 0.000 0.006 0.000 0.010 0.000 0.765 0.000 0.006
0.031 0.000 0.000 -0.003 0.000 -0.029 0.000 0.000 0.000
8 -0.036 0.010 0.000 0.006 0.000 -0.003 0.000 0.723 0.000
-0.036 0.000 0.001 0.000 0.002 0.000 0.000 0.000 0.028
9 -0.022 0.000 0.023 0.000 0.005 0.000 0.006 0.000 0.499
0.022 -0.001 0.000 0.001 0.000 -0.004 0.000 -0.028 0.000
epsilon^-1(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 0.632 -0.026 -0.007 -0.017 -0.022 0.016 -0.027 -0.026 -0.007
0.000 0.026 -0.007 0.017 -0.022 -0.016 -0.027 0.026 -0.007
2 -0.026 0.832 0.000 0.002 0.000 -0.002 0.000 0.003 0.000
-0.026 0.000 0.013 0.000 0.001 0.000 0.001 0.000 0.000
3 -0.007 0.000 0.727 0.000 0.000 0.000 0.001 0.000 -0.001
0.007 -0.013 0.000 0.000 0.000 -0.002 0.000 0.000 0.000
4 -0.017 0.002 0.000 0.770 0.000 -0.002 0.000 0.002 0.000
-0.017 0.000 0.000 0.000 0.013 0.000 0.001 0.000 0.000
5 -0.022 0.000 0.000 0.000 0.805 0.000 0.003 0.000 0.000
0.022 -0.001 0.000 -0.013 0.000 0.000 0.000 -0.001 0.000
6 0.016 -0.002 0.000 -0.002 0.000 0.670 0.000 -0.002 0.000
0.016 0.000 0.002 0.000 0.000 0.000 0.015 0.000 0.002
7 -0.027 0.000 0.001 0.000 0.003 0.000 0.855 0.000 0.001
0.027 -0.001 0.000 -0.001 0.000 -0.015 0.000 -0.001 0.000
8 -0.026 0.003 0.000 0.002 0.000 -0.002 0.000 0.832 0.000
-0.026 0.000 0.000 0.000 0.001 0.000 0.001 0.000 0.013
9 -0.007 0.000 -0.001 0.000 0.000 0.000 0.001 0.000 0.727
0.007 0.000 0.000 0.000 0.000 -0.002 0.000 -0.013 0.000
timing point number 1490
-cpu time = 16832.27 seconds
-real time = 16839.06 seconds
q-point number 15 q = ( 0.250000, 0.375000, 0.625000) [r.l.u.]
calculating coulombian potential
timing point number 1500
-cpu time = 16832.27 seconds
-real time = 16839.06 seconds
calculating chi0(q,omega,G,G")
trying to allocate wavefunctions in real space
allocated
chi0(q=15,omega=1,G,G")
1 2 3 4 5 6 7 8 9
1 -17.906 -2.807 -2.346 -0.649 -2.760 -2.760 -0.649 -2.346 -2.807
0.000 2.807 -2.346 0.649 -2.760 2.760 -0.649 2.346 -2.807
2 -2.807 -19.035 0.000 -0.072 0.000 0.033 0.000 -0.191 0.000
-2.807 0.000 1.701 0.000 -0.209 0.000 -0.078 0.000 0.043
3 -2.346 0.000 -19.572 0.000 0.061 0.000 0.953 0.000 -0.191
2.346 -1.701 0.000 -0.095 0.000 0.065 0.000 0.057 0.000
4 -0.649 -0.072 0.000 -19.323 0.000 -0.268 0.000 0.953 0.000
-0.649 0.000 0.095 0.000 2.501 0.000 1.126 0.000 -0.078
5 -2.760 0.000 0.061 0.000 -17.399 0.000 -0.268 0.000 0.033
2.760 0.209 0.000 -2.501 0.000 0.249 0.000 0.065 0.000
6 -2.760 0.033 0.000 -0.268 0.000 -17.399 0.000 0.060 0.000
-2.760 0.000 -0.065 0.000 -0.249 0.000 2.501 0.000 -0.209
7 -0.649 0.000 0.953 0.000 -0.268 0.000 -19.323 0.000 -0.072
0.649 0.078 0.000 -1.126 0.000 -2.501 0.000 -0.095 0.000
8 -2.346 -0.191 0.000 0.953 0.000 0.060 0.000 -19.572 0.000
-2.346 0.000 -0.057 0.000 -0.065 0.000 0.095 0.000 1.701
9 -2.807 0.000 -0.191 0.000 0.033 0.000 -0.072 0.000 -19.035
2.807 -0.043 0.000 0.078 0.000 0.209 0.000 -1.701 0.000
chi0(q=15,omega=2,G,G")
1 2 3 4 5 6 7 8 9
1 -3.794 -0.669 -0.497 0.143 -0.877 -0.877 0.143 -0.497 -0.669
0.000 0.669 -0.497 -0.143 -0.877 0.877 0.143 0.497 -0.669
2 -0.669 -8.679 0.000 -0.133 0.000 0.043 0.000 -0.086 0.000
-0.669 0.000 0.572 0.000 0.049 0.000 0.076 0.000 0.036
3 -0.497 0.000 -8.126 0.000 0.010 0.000 -0.128 0.000 -0.086
0.497 -0.572 0.000 -0.056 0.000 -0.054 0.000 -0.031 0.000
4 0.143 -0.133 0.000 -5.245 0.000 -0.038 0.000 -0.128 0.000
0.143 0.000 0.056 0.000 0.628 0.000 0.074 0.000 0.076
5 -0.877 0.000 0.010 0.000 -8.968 0.000 -0.038 0.000 0.043
0.877 -0.049 0.000 -0.628 0.000 -0.063 0.000 -0.054 0.000
6 -0.877 0.043 0.000 -0.038 0.000 -8.968 0.000 0.010 0.000
-0.877 0.000 0.054 0.000 0.063 0.000 0.628 0.000 0.049
7 0.143 0.000 -0.128 0.000 -0.038 0.000 -5.245 0.000 -0.133
-0.143 -0.076 0.000 -0.074 0.000 -0.628 0.000 -0.056 0.000
8 -0.497 -0.086 0.000 -0.128 0.000 0.010 0.000 -8.126 0.000
-0.497 0.000 0.031 0.000 0.054 0.000 0.056 0.000 0.572
9 -0.669 0.000 -0.086 0.000 0.043 0.000 -0.133 0.000 -8.679
0.669 -0.036 0.000 -0.076 0.000 -0.049 0.000 -0.572 0.000
timing point number 1510
-cpu time = 17927.62 seconds
-real time = 17934.46 seconds
epsilon(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 3.746 0.187 0.178 0.078 0.152 0.152 0.078 0.178 0.187
0.000 -0.187 0.178 -0.078 0.152 -0.152 0.078 -0.178 0.187
2 0.187 1.550 0.000 0.004 0.000 -0.001 0.000 0.006 0.000
0.187 0.000 -0.056 0.000 0.005 0.000 0.004 0.000 -0.001
3 0.178 0.000 1.736 0.000 -0.002 0.000 -0.057 0.000 0.006
-0.178 0.056 0.000 0.006 0.000 -0.002 0.000 -0.002 0.000
4 0.078 0.004 0.000 2.835 0.000 0.012 0.000 -0.057 0.000
0.078 0.000 -0.006 0.000 -0.108 0.000 -0.107 0.000 0.004
5 0.152 0.000 -0.002 0.000 1.343 0.000 0.012 0.000 -0.001
-0.152 -0.005 0.000 0.108 0.000 -0.005 0.000 -0.002 0.000
6 0.152 -0.001 0.000 0.012 0.000 1.343 0.000 -0.002 0.000
0.152 0.000 0.002 0.000 0.005 0.000 -0.108 0.000 0.005
7 0.078 0.000 -0.057 0.000 0.012 0.000 2.835 0.000 0.004
-0.078 -0.004 0.000 0.107 0.000 0.108 0.000 0.006 0.000
8 0.178 0.006 0.000 -0.057 0.000 -0.002 0.000 1.736 0.000
0.178 0.000 0.002 0.000 0.002 0.000 -0.006 0.000 -0.056
9 0.187 0.000 0.006 0.000 -0.001 0.000 0.004 0.000 1.550
-0.187 0.001 0.000 -0.004 0.000 -0.005 0.000 0.056 0.000
epsilon(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 1.582 0.045 0.038 -0.017 0.048 0.048 -0.017 0.038 0.045
0.000 -0.045 0.038 0.017 0.048 -0.048 -0.017 -0.038 0.045
2 0.045 1.251 0.000 0.007 0.000 -0.001 0.000 0.003 0.000
0.045 0.000 -0.019 0.000 -0.001 0.000 -0.004 0.000 -0.001
3 0.038 0.000 1.306 0.000 0.000 0.000 0.008 0.000 0.003
-0.038 0.019 0.000 0.003 0.000 0.001 0.000 0.001 0.000
4 -0.017 0.007 0.000 1.498 0.000 0.002 0.000 0.008 0.000
-0.017 0.000 -0.003 0.000 -0.027 0.000 -0.007 0.000 -0.004
5 0.048 0.000 0.000 0.000 1.177 0.000 0.002 0.000 -0.001
-0.048 0.001 0.000 0.027 0.000 0.001 0.000 0.001 0.000
6 0.048 -0.001 0.000 0.002 0.000 1.177 0.000 0.000 0.000
0.048 0.000 -0.001 0.000 -0.001 0.000 -0.027 0.000 -0.001
7 -0.017 0.000 0.008 0.000 0.002 0.000 1.498 0.000 0.007
0.017 0.004 0.000 0.007 0.000 0.027 0.000 0.003 0.000
8 0.038 0.003 0.000 0.008 0.000 0.000 0.000 1.306 0.000
0.038 0.000 -0.001 0.000 -0.001 0.000 -0.003 0.000 -0.019
9 0.045 0.000 0.003 0.000 -0.001 0.000 0.007 0.000 1.251
-0.045 0.001 0.000 0.004 0.000 0.001 0.000 0.019 0.000
epsilon^-1(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 0.291 -0.036 -0.030 -0.011 -0.033 -0.033 -0.011 -0.030 -0.036
0.000 0.036 -0.030 0.011 -0.033 0.033 -0.011 0.030 -0.036
2 -0.036 0.675 0.000 0.005 0.000 0.010 0.000 0.007 0.000
-0.036 0.000 0.026 0.000 0.001 0.000 -0.003 0.000 0.003
3 -0.030 0.000 0.608 0.000 0.009 0.000 0.018 0.000 0.007
0.030 -0.026 0.000 0.000 0.000 -0.001 0.000 0.001 0.000
4 -0.011 0.005 0.000 0.381 0.000 0.002 0.000 0.018 0.000
-0.011 0.000 0.000 0.000 0.028 0.000 0.011 0.000 -0.003
5 -0.033 0.000 0.009 0.000 0.770 0.000 0.002 0.000 0.010
0.033 -0.001 0.000 -0.028 0.000 -0.001 0.000 -0.001 0.000
6 -0.033 0.010 0.000 0.002 0.000 0.770 0.000 0.009 0.000
-0.033 0.000 0.001 0.000 0.001 0.000 0.028 0.000 0.001
7 -0.011 0.000 0.018 0.000 0.002 0.000 0.381 0.000 0.005
0.011 0.003 0.000 -0.011 0.000 -0.028 0.000 0.000 0.000
8 -0.030 0.007 0.000 0.018 0.000 0.009 0.000 0.608 0.000
-0.030 0.000 -0.001 0.000 0.001 0.000 0.000 0.000 0.026
9 -0.036 0.000 0.007 0.000 0.010 0.000 0.005 0.000 0.675
0.036 -0.003 0.000 0.003 0.000 -0.001 0.000 -0.026 0.000
epsilon^-1(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 0.642 -0.023 -0.019 0.007 -0.026 -0.026 0.007 -0.019 -0.023
0.000 0.023 -0.019 -0.007 -0.026 0.026 0.007 0.019 -0.023
2 -0.023 0.808 0.000 -0.002 0.000 0.003 0.000 0.001 0.000
-0.023 0.000 0.012 0.000 0.001 0.000 0.000 0.000 0.000
3 -0.019 0.000 0.775 0.000 0.002 0.000 -0.002 0.000 0.001
0.019 -0.012 0.000 0.000 0.000 -0.001 0.000 0.000 0.000
4 0.007 -0.002 0.000 0.677 0.000 -0.001 0.000 -0.002 0.000
0.007 0.000 0.000 0.000 0.014 0.000 0.003 0.000 0.000
5 -0.026 0.000 0.002 0.000 0.857 0.000 -0.001 0.000 0.003
0.026 -0.001 0.000 -0.014 0.000 -0.002 0.000 -0.001 0.000
6 -0.026 0.003 0.000 -0.001 0.000 0.857 0.000 0.002 0.000
-0.026 0.000 0.001 0.000 0.002 0.000 0.014 0.000 0.001
7 0.007 0.000 -0.002 0.000 -0.001 0.000 0.677 0.000 -0.002
-0.007 0.000 0.000 -0.003 0.000 -0.014 0.000 0.000 0.000
8 -0.019 0.001 0.000 -0.002 0.000 0.002 0.000 0.775 0.000
-0.019 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.012
9 -0.023 0.000 0.001 0.000 0.003 0.000 -0.002 0.000 0.808
0.023 0.000 0.000 0.000 0.000 -0.001 0.000 -0.012 0.000
timing point number 1590
-cpu time = 17928.17 seconds
-real time = 17935.07 seconds
q-point number 16 q = ( 0.000000, 0.375000, 0.375000) [r.l.u.]
calculating coulombian potential
timing point number 1600
-cpu time = 17928.17 seconds
-real time = 17935.07 seconds
calculating chi0(q,omega,G,G")
trying to allocate wavefunctions in real space
allocated
chi0(q=16,omega=1,G,G")
1 2 3 4 5 6 7 8 9
1 -15.598 -2.698 -0.887 -0.887 -2.698 -2.698 -0.887 -0.887 -2.698
0.000 2.698 -0.887 0.887 -2.698 2.698 -0.887 0.887 -2.698
2 -2.698 -18.569 0.000 -0.383 0.000 -0.041 0.000 -0.383 0.000
-2.698 0.000 2.394 0.000 -0.225 0.000 0.299 0.000 -0.225
3 -0.887 0.000 -19.304 0.000 -0.383 0.000 2.229 0.000 -0.383
0.887 -2.394 0.000 -0.184 0.000 -0.300 0.000 -0.185 0.000
4 -0.887 -0.383 0.000 -19.304 0.000 -0.383 0.000 2.229 0.000
-0.887 0.000 0.184 0.000 2.394 0.000 0.185 0.000 0.300
5 -2.698 0.000 -0.383 0.000 -18.569 0.000 -0.383 0.000 -0.041
2.698 0.225 0.000 -2.394 0.000 0.225 0.000 -0.299 0.000
6 -2.698 -0.041 0.000 -0.383 0.000 -18.569 0.000 -0.383 0.000
-2.698 0.000 0.300 0.000 -0.225 0.000 2.393 0.000 -0.224
7 -0.887 0.000 2.229 0.000 -0.383 0.000 -19.304 0.000 -0.383
0.887 -0.299 0.000 -0.185 0.000 -2.393 0.000 -0.185 0.000
8 -0.887 -0.383 0.000 2.229 0.000 -0.383 0.000 -19.304 0.000
-0.887 0.000 0.185 0.000 0.299 0.000 0.185 0.000 2.393
9 -2.698 0.000 -0.383 0.000 -0.041 0.000 -0.383 0.000 -18.569
2.698 0.225 0.000 -0.300 0.000 0.224 0.000 -2.393 0.000
chi0(q=16,omega=2,G,G")
1 2 3 4 5 6 7 8 9
1 -2.875 -0.684 -0.038 -0.038 -0.684 -0.684 -0.038 -0.038 -0.684
0.000 0.684 -0.038 0.038 -0.684 0.684 -0.038 0.038 -0.684
2 -0.684 -8.888 0.000 -0.074 0.000 0.038 0.000 -0.074 0.000
-0.684 0.000 0.698 0.000 0.054 0.000 0.083 0.000 0.054
3 -0.038 0.000 -6.721 0.000 -0.074 0.000 -0.095 0.000 -0.074
0.038 -0.698 0.000 -0.068 0.000 -0.083 0.000 -0.068 0.000
4 -0.038 -0.074 0.000 -6.721 0.000 -0.074 0.000 -0.095 0.000
-0.038 0.000 0.068 0.000 0.698 0.000 0.068 0.000 0.083
5 -0.684 0.000 -0.074 0.000 -8.889 0.000 -0.074 0.000 0.038
0.684 -0.054 0.000 -0.698 0.000 -0.054 0.000 -0.083 0.000
6 -0.684 0.038 0.000 -0.074 0.000 -8.888 0.000 -0.074 0.000
-0.684 0.000 0.083 0.000 0.054 0.000 0.698 0.000 0.054
7 -0.038 0.000 -0.095 0.000 -0.074 0.000 -6.721 0.000 -0.074
0.038 -0.083 0.000 -0.068 0.000 -0.698 0.000 -0.068 0.000
8 -0.038 -0.074 0.000 -0.095 0.000 -0.074 0.000 -6.721 0.000
-0.038 0.000 0.068 0.000 0.083 0.000 0.068 0.000 0.698
9 -0.684 0.000 -0.074 0.000 0.038 0.000 -0.074 0.000 -8.888
0.684 -0.054 0.000 -0.083 0.000 -0.054 0.000 -0.698 0.000
timing point number 1610
-cpu time = 19023.64 seconds
-real time = 19030.58 seconds
epsilon(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 4.456 0.199 0.103 0.103 0.199 0.199 0.103 0.103 0.199
0.000 -0.199 0.103 -0.103 0.199 -0.199 0.103 -0.103 0.199
2 0.199 1.457 0.000 0.015 0.000 0.001 0.000 0.015 0.000
0.199 0.000 -0.092 0.000 0.006 0.000 -0.012 0.000 0.006
3 0.103 0.000 2.166 0.000 0.015 0.000 -0.135 0.000 0.015
-0.103 0.092 0.000 0.011 0.000 0.012 0.000 0.011 0.000
4 0.103 0.015 0.000 2.166 0.000 0.015 0.000 -0.135 0.000
0.103 0.000 -0.011 0.000 -0.092 0.000 -0.011 0.000 -0.012
5 0.199 0.000 0.015 0.000 1.457 0.000 0.015 0.000 0.001
-0.199 -0.006 0.000 0.092 0.000 -0.006 0.000 0.012 0.000
6 0.199 0.001 0.000 0.015 0.000 1.457 0.000 0.015 0.000
0.199 0.000 -0.012 0.000 0.006 0.000 -0.092 0.000 0.006
7 0.103 0.000 -0.135 0.000 0.015 0.000 2.166 0.000 0.015
-0.103 0.012 0.000 0.011 0.000 0.092 0.000 0.011 0.000
8 0.103 0.015 0.000 -0.135 0.000 0.015 0.000 2.166 0.000
0.103 0.000 -0.011 0.000 -0.012 0.000 -0.011 0.000 -0.092
9 0.199 0.000 0.015 0.000 0.001 0.000 0.015 0.000 1.457
-0.199 -0.006 0.000 0.012 0.000 -0.006 0.000 0.092 0.000
epsilon(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 1.637 0.051 0.004 0.004 0.051 0.051 0.004 0.004 0.051
0.000 -0.051 0.004 -0.004 0.051 -0.051 0.004 -0.004 0.051
2 0.051 1.219 0.000 0.003 0.000 -0.001 0.000 0.003 0.000
0.051 0.000 -0.027 0.000 -0.001 0.000 -0.003 0.000 -0.001
3 0.004 0.000 1.406 0.000 0.003 0.000 0.006 0.000 0.003
-0.004 0.027 0.000 0.004 0.000 0.003 0.000 0.004 0.000
4 0.004 0.003 0.000 1.406 0.000 0.003 0.000 0.006 0.000
0.004 0.000 -0.004 0.000 -0.027 0.000 -0.004 0.000 -0.003
5 0.051 0.000 0.003 0.000 1.219 0.000 0.003 0.000 -0.001
-0.051 0.001 0.000 0.027 0.000 0.001 0.000 0.003 0.000
6 0.051 -0.001 0.000 0.003 0.000 1.219 0.000 0.003 0.000
0.051 0.000 -0.003 0.000 -0.001 0.000 -0.027 0.000 -0.001
7 0.004 0.000 0.006 0.000 0.003 0.000 1.406 0.000 0.003
-0.004 0.003 0.000 0.004 0.000 0.027 0.000 0.004 0.000
8 0.004 0.003 0.000 0.006 0.000 0.003 0.000 1.406 0.000
0.004 0.000 -0.004 0.000 -0.003 0.000 -0.004 0.000 -0.027
9 0.051 0.000 0.003 0.000 -0.001 0.000 0.003 0.000 1.219
-0.051 0.001 0.000 0.003 0.000 0.001 0.000 0.027 0.000
epsilon^-1(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 0.242 -0.034 -0.013 -0.013 -0.034 -0.034 -0.013 -0.013 -0.034
0.000 0.034 -0.013 0.013 -0.034 0.034 -0.013 0.013 -0.034
2 -0.034 0.716 0.000 0.002 0.000 0.011 0.000 0.002 0.000
-0.034 0.000 0.029 0.000 0.001 0.000 0.002 0.000 0.001
3 -0.013 0.000 0.493 0.000 0.002 0.000 0.035 0.000 0.002
0.013 -0.029 0.000 0.000 0.000 -0.002 0.000 0.000 0.000
4 -0.013 0.002 0.000 0.493 0.000 0.002 0.000 0.035 0.000
-0.013 0.000 0.000 0.000 0.029 0.000 0.000 0.000 0.002
5 -0.034 0.000 0.002 0.000 0.716 0.000 0.002 0.000 0.011
0.034 -0.001 0.000 -0.029 0.000 -0.001 0.000 -0.002 0.000
6 -0.034 0.011 0.000 0.002 0.000 0.716 0.000 0.002 0.000
-0.034 0.000 0.002 0.000 0.001 0.000 0.029 0.000 0.001
7 -0.013 0.000 0.035 0.000 0.002 0.000 0.493 0.000 0.002
0.013 -0.002 0.000 0.000 0.000 -0.029 0.000 0.000 0.000
8 -0.013 0.002 0.000 0.035 0.000 0.002 0.000 0.493 0.000
-0.013 0.000 0.000 0.000 0.002 0.000 0.000 0.000 0.029
9 -0.034 0.000 0.002 0.000 0.011 0.000 0.002 0.000 0.716
0.034 -0.001 0.000 -0.002 0.000 -0.001 0.000 -0.029 0.000
epsilon^-1(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 0.619 -0.026 -0.002 -0.002 -0.026 -0.026 -0.002 -0.002 -0.026
0.000 0.026 -0.002 0.002 -0.026 0.026 -0.002 0.002 -0.026
2 -0.026 0.829 0.000 0.000 0.000 0.003 0.000 0.000 0.000
-0.026 0.000 0.014 0.000 0.001 0.000 0.000 0.000 0.001
3 -0.002 0.000 0.720 0.000 0.000 0.000 -0.001 0.000 0.000
0.002 -0.014 0.000 -0.001 0.000 0.000 0.000 -0.001 0.000
4 -0.002 0.000 0.000 0.720 0.000 0.000 0.000 -0.001 0.000
-0.002 0.000 0.001 0.000 0.014 0.000 0.001 0.000 0.000
5 -0.026 0.000 0.000 0.000 0.829 0.000 0.000 0.000 0.003
0.026 -0.001 0.000 -0.014 0.000 -0.001 0.000 0.000 0.000
6 -0.026 0.003 0.000 0.000 0.000 0.829 0.000 0.000 0.000
-0.026 0.000 0.000 0.000 0.001 0.000 0.014 0.000 0.001
7 -0.002 0.000 -0.001 0.000 0.000 0.000 0.720 0.000 0.000
0.002 0.000 0.000 -0.001 0.000 -0.014 0.000 -0.001 0.000
8 -0.002 0.000 0.000 -0.001 0.000 0.000 0.000 0.720 0.000
-0.002 0.000 0.001 0.000 0.000 0.000 0.001 0.000 0.014
9 -0.026 0.000 0.000 0.000 0.003 0.000 0.000 0.000 0.829
0.026 -0.001 0.000 0.000 0.000 -0.001 0.000 -0.014 0.000
timing point number 1690
-cpu time = 19024.18 seconds
-real time = 19031.18 seconds
q-point number 17 q = ( 0.000000, 0.000000,-0.250000) [r.l.u.]
calculating coulombian potential
timing point number 1700
-cpu time = 19024.18 seconds
-real time = 19031.18 seconds
calculating chi0(q,omega,G,G")
trying to allocate wavefunctions in real space
allocated
chi0(q=17,omega=1,G,G")
1 2 3 4 5 6 7 8 9
1 -8.966 -0.974 -1.910 -1.660 2.390 -0.974 -1.910 -0.975 -1.910
0.000 0.974 -1.910 1.660 2.390 0.974 -1.910 0.975 -1.910
2 -0.974 -19.620 0.000 -0.451 0.000 0.109 0.000 0.109 0.000
-0.974 0.000 3.226 0.000 0.891 0.000 -0.033 0.000 -0.033
3 -1.910 0.000 -19.295 0.000 0.336 0.000 -0.654 0.000 -0.654
1.910 -3.226 0.000 -0.044 0.000 0.033 0.000 0.033 0.000
4 -1.660 -0.451 0.000 -18.503 0.000 -0.451 0.000 -0.451 0.000
-1.660 0.000 0.044 0.000 3.952 0.000 0.044 0.000 0.044
5 2.390 0.000 0.336 0.000 -17.424 0.000 0.336 0.000 0.336
-2.390 -0.891 0.000 -3.952 0.000 -0.891 0.000 -0.891 0.000
6 -0.974 0.109 0.000 -0.451 0.000 -19.620 0.000 0.109 0.000
-0.974 0.000 -0.033 0.000 0.891 0.000 3.226 0.000 -0.033
7 -1.910 0.000 -0.654 0.000 0.336 0.000 -19.295 0.000 -0.654
1.910 0.033 0.000 -0.044 0.000 -3.226 0.000 0.033 0.000
8 -0.975 0.109 0.000 -0.451 0.000 0.109 0.000 -19.620 0.000
-0.975 0.000 -0.033 0.000 0.891 0.000 -0.033 0.000 3.226
9 -1.910 0.000 -0.654 0.000 0.336 0.000 -0.654 0.000 -19.295
1.910 0.033 0.000 -0.044 0.000 0.033 0.000 -3.226 0.000
chi0(q=17,omega=2,G,G")
1 2 3 4 5 6 7 8 9
1 -1.099 -0.030 -0.297 -0.478 0.382 -0.030 -0.296 -0.030 -0.297
0.000 0.030 -0.296 0.478 0.382 0.030 -0.296 0.030 -0.296
2 -0.030 -7.530 0.000 -0.034 0.000 -0.098 0.000 -0.098 0.000
-0.030 0.000 0.856 0.000 0.142 0.000 0.096 0.000 0.096
3 -0.297 0.000 -8.362 0.000 -0.082 0.000 -0.044 0.000 -0.044
0.296 -0.856 0.000 -0.080 0.000 -0.096 0.000 -0.096 0.000
4 -0.478 -0.034 0.000 -8.798 0.000 -0.034 0.000 -0.034 0.000
-0.478 0.000 0.080 0.000 0.898 0.000 0.080 0.000 0.080
5 0.382 0.000 -0.082 0.000 -6.029 0.000 -0.082 0.000 -0.082
-0.382 -0.142 0.000 -0.898 0.000 -0.143 0.000 -0.143 0.000
6 -0.030 -0.098 0.000 -0.034 0.000 -7.530 0.000 -0.098 0.000
-0.030 0.000 0.096 0.000 0.143 0.000 0.856 0.000 0.096
7 -0.296 0.000 -0.044 0.000 -0.082 0.000 -8.362 0.000 -0.044
0.296 -0.096 0.000 -0.080 0.000 -0.856 0.000 -0.096 0.000
8 -0.030 -0.098 0.000 -0.034 0.000 -0.098 0.000 -7.530 0.000
-0.030 0.000 0.096 0.000 0.143 0.000 0.096 0.000 0.856
9 -0.297 0.000 -0.044 0.000 -0.082 0.000 -0.044 0.000 -8.362
0.296 -0.096 0.000 -0.080 0.000 -0.096 0.000 -0.856 0.000
timing point number 1710
-cpu time = 20119.93 seconds
-real time = 20126.97 seconds
epsilon(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 6.959 0.171 0.286 0.221 -0.529 0.171 0.286 0.171 0.286
0.000 -0.171 0.286 -0.221 -0.529 -0.171 0.286 -0.171 0.286
2 0.171 1.910 0.000 0.016 0.000 -0.005 0.000 -0.005 0.000
0.171 0.000 -0.128 0.000 -0.052 0.000 0.001 0.000 0.001
3 0.286 0.000 1.652 0.000 -0.017 0.000 0.022 0.000 0.022
-0.286 0.128 0.000 0.001 0.000 -0.001 0.000 -0.001 0.000
4 0.221 0.016 0.000 1.492 0.000 0.016 0.000 0.016 0.000
0.221 0.000 -0.001 0.000 -0.175 0.000 -0.001 0.000 -0.001
5 -0.529 0.000 -0.017 0.000 2.287 0.000 -0.017 0.000 -0.017
0.529 0.052 0.000 0.175 0.000 0.052 0.000 0.052 0.000
6 0.171 -0.005 0.000 0.016 0.000 1.910 0.000 -0.005 0.000
0.171 0.000 0.001 0.000 -0.052 0.000 -0.128 0.000 0.001
7 0.286 0.000 0.022 0.000 -0.017 0.000 1.652 0.000 0.022
-0.286 -0.001 0.000 0.001 0.000 0.128 0.000 -0.001 0.000
8 0.171 -0.005 0.000 0.016 0.000 -0.005 0.000 1.910 0.000
0.171 0.000 0.001 0.000 -0.052 0.000 0.001 0.000 -0.128
9 0.286 0.000 0.022 0.000 -0.017 0.000 0.022 0.000 1.652
-0.286 -0.001 0.000 0.001 0.000 -0.001 0.000 0.128 0.000
epsilon(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 1.730 0.005 0.044 0.063 -0.085 0.005 0.044 0.005 0.044
0.000 -0.005 0.044 -0.063 -0.085 -0.005 0.044 -0.005 0.044
2 0.005 1.349 0.000 0.001 0.000 0.005 0.000 0.005 0.000
0.005 0.000 -0.034 0.000 -0.008 0.000 -0.004 0.000 -0.004
3 0.044 0.000 1.283 0.000 0.004 0.000 0.001 0.000 0.001
-0.044 0.034 0.000 0.002 0.000 0.004 0.000 0.004 0.000
4 0.063 0.001 0.000 1.234 0.000 0.001 0.000 0.001 0.000
0.063 0.000 -0.002 0.000 -0.040 0.000 -0.002 0.000 -0.002
5 -0.085 0.000 0.004 0.000 1.445 0.000 0.004 0.000 0.004
0.085 0.008 0.000 0.040 0.000 0.008 0.000 0.008 0.000
6 0.005 0.005 0.000 0.001 0.000 1.349 0.000 0.005 0.000
0.005 0.000 -0.004 0.000 -0.008 0.000 -0.034 0.000 -0.004
7 0.044 0.000 0.001 0.000 0.004 0.000 1.283 0.000 0.001
-0.044 0.004 0.000 0.002 0.000 0.034 0.000 0.004 0.000
8 0.005 0.005 0.000 0.001 0.000 0.005 0.000 1.349 0.000
0.005 0.000 -0.004 0.000 -0.008 0.000 -0.004 0.000 -0.034
9 0.044 0.000 0.001 0.000 0.004 0.000 0.001 0.000 1.283
-0.044 0.004 0.000 0.002 0.000 0.004 0.000 0.034 0.000
epsilon^-1(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 0.163 -0.015 -0.028 -0.021 0.034 -0.015 -0.028 -0.015 -0.028
0.000 0.015 -0.028 0.021 0.034 0.015 -0.028 0.015 -0.028
2 -0.015 0.554 0.000 0.003 0.000 0.009 0.000 0.009 0.000
-0.015 0.000 0.041 0.000 0.002 0.000 -0.002 0.000 -0.002
3 -0.028 0.000 0.640 0.000 -0.002 0.000 0.005 0.000 0.005
0.028 -0.041 0.000 -0.002 0.000 0.002 0.000 0.002 0.000
4 -0.021 0.003 0.000 0.701 0.000 0.003 0.000 0.003 0.000
-0.021 0.000 0.002 0.000 0.037 0.000 0.002 0.000 0.002
5 0.034 0.000 -0.002 0.000 0.482 0.000 -0.002 0.000 -0.002
-0.034 -0.002 0.000 -0.037 0.000 -0.002 0.000 -0.002 0.000
6 -0.015 0.009 0.000 0.003 0.000 0.554 0.000 0.009 0.000
-0.015 0.000 -0.002 0.000 0.002 0.000 0.041 0.000 -0.002
7 -0.028 0.000 0.005 0.000 -0.002 0.000 0.640 0.000 0.005
0.028 0.002 0.000 -0.002 0.000 -0.041 0.000 0.002 0.000
8 -0.015 0.009 0.000 0.003 0.000 0.009 0.000 0.554 0.000
-0.015 0.000 -0.002 0.000 0.002 0.000 -0.002 0.000 0.041
9 -0.028 0.000 0.005 0.000 -0.002 0.000 0.005 0.000 0.640
0.028 0.002 0.000 -0.002 0.000 0.002 0.000 -0.041 0.000
epsilon^-1(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 0.589 -0.002 -0.021 -0.030 0.034 -0.002 -0.021 -0.002 -0.021
0.000 0.002 -0.021 0.030 0.034 0.002 -0.021 0.002 -0.021
2 -0.002 0.750 0.000 0.001 0.000 0.000 0.000 0.000 0.000
-0.002 0.000 0.018 0.000 0.002 0.000 0.000 0.000 0.000
3 -0.021 0.000 0.789 0.000 -0.002 0.000 0.002 0.000 0.002
0.021 -0.018 0.000 -0.002 0.000 0.000 0.000 0.000 0.000
4 -0.030 0.001 0.000 0.821 0.000 0.001 0.000 0.001 0.000
-0.030 0.000 0.002 0.000 0.017 0.000 0.002 0.000 0.002
5 0.034 0.000 -0.002 0.000 0.706 0.000 -0.002 0.000 -0.002
-0.034 -0.002 0.000 -0.017 0.000 -0.002 0.000 -0.002 0.000
6 -0.002 0.000 0.000 0.001 0.000 0.750 0.000 0.000 0.000
-0.002 0.000 0.000 0.000 0.002 0.000 0.018 0.000 0.000
7 -0.021 0.000 0.002 0.000 -0.002 0.000 0.789 0.000 0.002
0.021 0.000 0.000 -0.002 0.000 -0.018 0.000 0.000 0.000
8 -0.002 0.000 0.000 0.001 0.000 0.000 0.000 0.750 0.000
-0.002 0.000 0.000 0.000 0.002 0.000 0.000 0.000 0.018
9 -0.021 0.000 0.002 0.000 -0.002 0.000 0.002 0.000 0.789
0.021 0.000 0.000 -0.002 0.000 0.000 0.000 -0.018 0.000
timing point number 1790
-cpu time = 20120.47 seconds
-real time = 20127.58 seconds
q-point number 18 q = ( 0.500000, 0.375000, 0.375000) [r.l.u.]
calculating coulombian potential
timing point number 1800
-cpu time = 20120.47 seconds
-real time = 20127.58 seconds
calculating chi0(q,omega,G,G")
trying to allocate wavefunctions in real space
allocated
chi0(q=18,omega=1,G,G")
1 2 3 4 5 6 7 8 9
1 -14.709 -1.020 -2.713 -2.227 -2.344 -2.260 1.794 -2.227 -2.344
0.000 1.020 -2.713 2.228 -2.344 2.260 1.794 2.227 -2.344
2 -1.020 -19.834 0.000 0.188 0.000 0.015 0.000 0.188 0.000
-1.020 0.000 2.576 0.000 -0.079 0.000 1.491 0.000 -0.079
3 -2.713 0.000 -18.362 0.000 -0.367 0.000 -0.229 0.000 -0.367
2.713 -2.576 0.000 0.136 0.000 0.243 0.000 0.136 0.000
4 -2.227 0.188 0.000 -19.823 0.000 -0.053 0.000 -0.258 0.000
-2.228 0.000 -0.136 0.000 2.239 0.000 0.450 0.000 -0.082
5 -2.344 0.000 -0.367 0.000 -19.068 0.000 0.590 0.000 -0.218
2.344 0.079 0.000 -2.239 0.000 0.093 0.000 0.082 0.000
6 -2.260 0.015 0.000 -0.053 0.000 -17.596 0.000 -0.053 0.000
-2.260 0.000 -0.243 0.000 -0.093 0.000 3.305 0.000 -0.093
7 1.794 0.000 -0.229 0.000 0.590 0.000 -16.851 0.000 0.590
-1.794 -1.491 0.000 -0.450 0.000 -3.305 0.000 -0.450 0.000
8 -2.227 0.188 0.000 -0.258 0.000 -0.053 0.000 -19.823 0.000
-2.227 0.000 -0.136 0.000 -0.082 0.000 0.450 0.000 2.239
9 -2.344 0.000 -0.367 0.000 -0.218 0.000 0.590 0.000 -19.068
2.344 0.079 0.000 0.082 0.000 0.093 0.000 -2.239 0.000
chi0(q=18,omega=2,G,G")
1 2 3 4 5 6 7 8 9
1 -2.855 -0.039 -0.684 -0.340 -0.541 -0.782 0.449 -0.340 -0.541
0.000 0.039 -0.684 0.340 -0.541 0.783 0.449 0.340 -0.541
2 -0.039 -6.725 0.000 -0.136 0.000 -0.017 0.000 -0.136 0.000
-0.039 0.000 0.695 0.000 0.070 0.000 0.116 0.000 0.070
3 -0.684 0.000 -8.885 0.000 -0.003 0.000 -0.079 0.000 -0.003
0.684 -0.695 0.000 -0.059 0.000 -0.061 0.000 -0.059 0.000
4 -0.340 -0.136 0.000 -7.920 0.000 0.011 0.000 -0.126 0.000
-0.340 0.000 0.059 0.000 0.671 0.000 0.110 0.000 0.053
5 -0.541 0.000 -0.003 0.000 -8.568 0.000 -0.104 0.000 -0.048
0.541 -0.070 0.000 -0.671 0.000 -0.060 0.000 -0.053 0.000
6 -0.782 -0.017 0.000 0.011 0.000 -8.978 0.000 0.011 0.000
-0.783 0.000 0.061 0.000 0.060 0.000 0.756 0.000 0.060
7 0.449 0.000 -0.079 0.000 -0.104 0.000 -4.557 0.000 -0.104
-0.449 -0.116 0.000 -0.110 0.000 -0.756 0.000 -0.110 0.000
8 -0.340 -0.136 0.000 -0.126 0.000 0.011 0.000 -7.920 0.000
-0.340 0.000 0.059 0.000 0.053 0.000 0.110 0.000 0.671
9 -0.541 0.000 -0.003 0.000 -0.048 0.000 -0.104 0.000 -8.568
0.541 -0.070 0.000 -0.053 0.000 -0.060 0.000 -0.671 0.000
timing point number 1810
-cpu time = 21215.87 seconds
-real time = 21223.08 seconds
epsilon(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 4.259 0.118 0.200 0.211 0.193 0.153 -0.289 0.211 0.193
0.000 -0.118 0.200 -0.211 0.193 -0.153 -0.289 -0.211 0.193
2 0.118 2.198 0.000 -0.009 0.000 -0.001 0.000 -0.009 0.000
0.118 0.000 -0.099 0.000 0.003 0.000 -0.125 0.000 0.003
3 0.200 0.000 1.452 0.000 0.010 0.000 0.012 0.000 0.010
-0.200 0.099 0.000 -0.004 0.000 -0.005 0.000 -0.004 0.000
4 0.211 -0.009 0.000 1.807 0.000 0.002 0.000 0.010 0.000
0.211 0.000 0.004 0.000 -0.079 0.000 -0.031 0.000 0.003
5 0.193 0.000 0.010 0.000 1.585 0.000 -0.035 0.000 0.007
-0.193 -0.003 0.000 0.079 0.000 -0.002 0.000 -0.003 0.000
6 0.153 -0.001 0.000 0.002 0.000 1.362 0.000 0.002 0.000
0.153 0.000 0.005 0.000 0.002 0.000 -0.162 0.000 0.002
7 -0.289 0.000 0.012 0.000 -0.035 0.000 2.976 0.000 -0.035
0.289 0.125 0.000 0.031 0.000 0.162 0.000 0.031 0.000
8 0.211 -0.009 0.000 0.010 0.000 0.002 0.000 1.807 0.000
0.211 0.000 0.004 0.000 0.003 0.000 -0.031 0.000 -0.079
9 0.193 0.000 0.010 0.000 0.007 0.000 -0.035 0.000 1.585
-0.193 -0.003 0.000 -0.003 0.000 -0.002 0.000 0.079 0.000
epsilon(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 1.633 0.005 0.050 0.032 0.045 0.053 -0.072 0.032 0.045
0.000 -0.005 0.050 -0.032 0.045 -0.053 -0.072 -0.032 0.045
2 0.005 1.406 0.000 0.007 0.000 0.001 0.000 0.007 0.000
0.005 0.000 -0.027 0.000 -0.003 0.000 -0.010 0.000 -0.003
3 0.050 0.000 1.219 0.000 0.000 0.000 0.004 0.000 0.000
-0.050 0.027 0.000 0.002 0.000 0.001 0.000 0.002 0.000
4 0.032 0.007 0.000 1.322 0.000 0.000 0.000 0.005 0.000
0.032 0.000 -0.002 0.000 -0.024 0.000 -0.008 0.000 -0.002
5 0.045 0.000 0.000 0.000 1.263 0.000 0.006 0.000 0.001
-0.045 0.003 0.000 0.024 0.000 0.002 0.000 0.002 0.000
6 0.053 0.001 0.000 0.000 0.000 1.185 0.000 0.000 0.000
0.053 0.000 -0.001 0.000 -0.002 0.000 -0.037 0.000 -0.002
7 -0.072 0.000 0.004 0.000 0.006 0.000 1.534 0.000 0.006
0.072 0.010 0.000 0.008 0.000 0.037 0.000 0.008 0.000
8 0.032 0.007 0.000 0.005 0.000 0.000 0.000 1.322 0.000
0.032 0.000 -0.002 0.000 -0.002 0.000 -0.008 0.000 -0.024
9 0.045 0.000 0.000 0.000 0.001 0.000 0.006 0.000 1.263
-0.045 0.003 0.000 0.002 0.000 0.002 0.000 0.024 0.000
epsilon^-1(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 0.260 -0.014 -0.036 -0.030 -0.032 -0.027 0.021 -0.030 -0.032
0.000 0.014 -0.036 0.030 -0.032 0.027 0.021 0.030 -0.032
2 -0.014 0.485 0.000 0.010 0.000 0.007 0.000 0.010 0.000
-0.014 0.000 0.031 0.000 -0.002 0.000 0.014 0.000 -0.002
3 -0.036 0.000 0.720 0.000 0.007 0.000 -0.005 0.000 0.007
0.036 -0.031 0.000 -0.001 0.000 0.000 0.000 -0.001 0.000
4 -0.030 0.010 0.000 0.586 0.000 0.008 0.000 0.007 0.000
-0.030 0.000 0.001 0.000 0.032 0.000 -0.003 0.000 0.000
5 -0.032 0.000 0.007 0.000 0.662 0.000 0.006 0.000 0.008
0.032 0.002 0.000 -0.032 0.000 -0.001 0.000 0.000 0.000
6 -0.027 0.007 0.000 0.008 0.000 0.761 0.000 0.008 0.000
-0.027 0.000 0.000 0.000 0.001 0.000 0.032 0.000 0.001
7 0.021 0.000 -0.005 0.000 0.006 0.000 0.368 0.000 0.006
-0.021 -0.014 0.000 0.003 0.000 -0.032 0.000 0.003 0.000
8 -0.030 0.010 0.000 0.007 0.000 0.008 0.000 0.586 0.000
-0.030 0.000 0.001 0.000 0.000 0.000 -0.003 0.000 0.032
9 -0.032 0.000 0.007 0.000 0.008 0.000 0.006 0.000 0.662
0.032 0.002 0.000 0.000 0.000 -0.001 0.000 -0.032 0.000
epsilon^-1(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 0.624 -0.002 -0.026 -0.015 -0.022 -0.027 0.029 -0.015 -0.022
0.000 0.002 -0.026 0.015 -0.022 0.027 0.029 0.015 -0.022
2 -0.002 0.720 0.000 -0.001 0.000 0.001 0.000 -0.001 0.000
-0.002 0.000 0.014 0.000 0.000 0.000 0.004 0.000 0.000
3 -0.026 0.000 0.829 0.000 0.003 0.000 -0.003 0.000 0.003
0.026 -0.014 0.000 0.000 0.000 -0.002 0.000 0.000 0.000
4 -0.015 -0.001 0.000 0.766 0.000 0.002 0.000 0.000 0.000
-0.015 0.000 0.000 0.000 0.014 0.000 0.001 0.000 0.000
5 -0.022 0.000 0.003 0.000 0.801 0.000 -0.003 0.000 0.002
0.022 0.000 0.000 -0.014 0.000 -0.001 0.000 0.000 0.000
6 -0.027 0.001 0.000 0.002 0.000 0.852 0.000 0.002 0.000
-0.027 0.000 0.002 0.000 0.001 0.000 0.016 0.000 0.001
7 0.029 0.000 -0.003 0.000 -0.003 0.000 0.664 0.000 -0.003
-0.029 -0.004 0.000 -0.001 0.000 -0.016 0.000 -0.001 0.000
8 -0.015 -0.001 0.000 0.000 0.000 0.002 0.000 0.766 0.000
-0.015 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.014
9 -0.022 0.000 0.003 0.000 0.002 0.000 -0.003 0.000 0.801
0.022 0.000 0.000 0.000 0.000 -0.001 0.000 -0.014 0.000
timing point number 1890
-cpu time = 21216.42 seconds
-real time = 21223.68 seconds
q-point number 19 q = ( 0.500000, 0.500000, 0.500000) [r.l.u.]
calculating coulombian potential
timing point number 1900
-cpu time = 21216.42 seconds
-real time = 21223.68 seconds
calculating chi0(q,omega,G,G")
trying to allocate wavefunctions in real space
allocated
chi0(q=19,omega=1,G,G")
1 2 3 4 5 6 7 8 9
1 -14.581 -1.984 -2.508 -1.984 -2.508 -2.235 2.842 -1.984 -2.508
0.000 1.984 -2.508 1.985 -2.508 2.235 2.842 1.984 -2.508
2 -1.984 -19.924 0.000 -0.075 0.000 0.211 0.000 -0.075 0.000
-1.984 0.000 2.235 0.000 -0.136 0.000 0.902 0.000 -0.136
3 -2.508 0.000 -18.446 0.000 -0.187 0.000 0.327 0.000 -0.187
2.508 -2.235 0.000 0.136 0.000 0.184 0.000 0.136 0.000
4 -1.984 -0.075 0.000 -19.924 0.000 0.211 0.000 -0.075 0.000
-1.985 0.000 -0.136 0.000 2.235 0.000 0.902 0.000 -0.136
5 -2.508 0.000 -0.187 0.000 -18.446 0.000 0.327 0.000 -0.187
2.508 0.136 0.000 -2.235 0.000 0.184 0.000 0.136 0.000
6 -2.235 0.211 0.000 0.211 0.000 -16.861 0.000 0.211 0.000
-2.235 0.000 -0.184 0.000 -0.184 0.000 3.490 0.000 -0.184
7 2.842 0.000 0.327 0.000 0.327 0.000 -14.581 0.000 0.327
-2.842 -0.902 0.000 -0.902 0.000 -3.490 0.000 -0.902 0.000
8 -1.984 -0.075 0.000 -0.075 0.000 0.211 0.000 -19.924 0.000
-1.984 0.000 -0.136 0.000 -0.136 0.000 0.902 0.000 2.235
9 -2.508 0.000 -0.187 0.000 -0.187 0.000 0.327 0.000 -18.446
2.508 0.136 0.000 0.136 0.000 0.184 0.000 -2.235 0.000
chi0(q=19,omega=2,G,G")
1 2 3 4 5 6 7 8 9
1 -3.558 -0.344 -0.707 -0.344 -0.706 -0.887 0.524 -0.344 -0.706
0.000 0.344 -0.706 0.344 -0.706 0.887 0.524 0.344 -0.706
2 -0.344 -7.626 0.000 -0.153 0.000 0.023 0.000 -0.153 0.000
-0.344 0.000 0.600 0.000 0.047 0.000 0.100 0.000 0.047
3 -0.707 0.000 -8.812 0.000 -0.002 0.000 -0.099 0.000 -0.002
0.706 -0.600 0.000 -0.047 0.000 -0.058 0.000 -0.047 0.000
4 -0.344 -0.153 0.000 -7.626 0.000 0.023 0.000 -0.153 0.000
-0.344 0.000 0.047 0.000 0.600 0.000 0.100 0.000 0.047
5 -0.706 0.000 -0.002 0.000 -8.812 0.000 -0.099 0.000 -0.002
0.706 -0.047 0.000 -0.600 0.000 -0.058 0.000 -0.047 0.000
6 -0.887 0.023 0.000 0.023 0.000 -8.937 0.000 0.023 0.000
-0.887 0.000 0.058 0.000 0.058 0.000 0.698 0.000 0.058
7 0.524 0.000 -0.099 0.000 -0.099 0.000 -3.558 0.000 -0.099
-0.524 -0.100 0.000 -0.100 0.000 -0.698 0.000 -0.100 0.000
8 -0.344 -0.153 0.000 -0.153 0.000 0.023 0.000 -7.626 0.000
-0.344 0.000 0.047 0.000 0.047 0.000 0.100 0.000 0.600
9 -0.706 0.000 -0.002 0.000 -0.002 0.000 -0.099 0.000 -8.811
0.706 -0.047 0.000 -0.047 0.000 -0.058 0.000 -0.600 0.000
timing point number 1910
-cpu time = 22311.42 seconds
-real time = 22318.71 seconds
epsilon(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 3.423 0.172 0.166 0.172 0.166 0.124 -0.472 0.172 0.166
0.000 -0.172 0.166 -0.172 0.166 -0.124 -0.472 -0.172 0.166
2 0.172 1.903 0.000 0.003 0.000 -0.006 0.000 0.003 0.000
0.172 0.000 -0.077 0.000 0.005 0.000 -0.078 0.000 0.005
3 0.166 0.000 1.484 0.000 0.005 0.000 -0.022 0.000 0.005
-0.166 0.077 0.000 -0.005 0.000 -0.004 0.000 -0.005 0.000
4 0.172 0.003 0.000 1.903 0.000 -0.006 0.000 0.003 0.000
0.172 0.000 0.005 0.000 -0.077 0.000 -0.078 0.000 0.005
5 0.166 0.000 0.005 0.000 1.484 0.000 -0.022 0.000 0.005
-0.166 -0.005 0.000 0.077 0.000 -0.004 0.000 -0.005 0.000
6 0.124 -0.006 0.000 -0.006 0.000 1.311 0.000 -0.006 0.000
0.124 0.000 0.004 0.000 0.004 0.000 -0.193 0.000 0.004
7 -0.472 0.000 -0.022 0.000 -0.022 0.000 3.423 0.000 -0.022
0.472 0.078 0.000 0.078 0.000 0.193 0.000 0.078 0.000
8 0.172 0.003 0.000 0.003 0.000 -0.006 0.000 1.903 0.000
0.172 0.000 0.005 0.000 0.005 0.000 -0.078 0.000 -0.077
9 0.166 0.000 0.005 0.000 0.005 0.000 -0.022 0.000 1.484
-0.166 -0.005 0.000 -0.005 0.000 -0.004 0.000 0.077 0.000
epsilon(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 1.591 0.030 0.047 0.030 0.047 0.049 -0.087 0.030 0.047
0.000 -0.030 0.047 -0.030 0.047 -0.049 -0.087 -0.030 0.047
2 0.030 1.346 0.000 0.007 0.000 -0.001 0.000 0.007 0.000
0.030 0.000 -0.021 0.000 -0.002 0.000 -0.009 0.000 -0.002
3 0.047 0.000 1.231 0.000 0.000 0.000 0.007 0.000 0.000
-0.047 0.021 0.000 0.002 0.000 0.001 0.000 0.002 0.000
4 0.030 0.007 0.000 1.346 0.000 -0.001 0.000 0.007 0.000
0.030 0.000 -0.002 0.000 -0.021 0.000 -0.009 0.000 -0.002
5 0.047 0.000 0.000 0.000 1.231 0.000 0.007 0.000 0.000
-0.047 0.002 0.000 0.021 0.000 0.001 0.000 0.002 0.000
6 0.049 -0.001 0.000 -0.001 0.000 1.165 0.000 -0.001 0.000
0.049 0.000 -0.001 0.000 -0.001 0.000 -0.039 0.000 -0.001
7 -0.087 0.000 0.007 0.000 0.007 0.000 1.591 0.000 0.007
0.087 0.009 0.000 0.009 0.000 0.039 0.000 0.009 0.000
8 0.030 0.007 0.000 0.007 0.000 -0.001 0.000 1.346 0.000
0.030 0.000 -0.002 0.000 -0.002 0.000 -0.009 0.000 -0.021
9 0.047 0.000 0.000 0.000 0.000 0.000 0.007 0.000 1.231
-0.047 0.002 0.000 0.002 0.000 0.001 0.000 0.021 0.000
epsilon^-1(G,G") at the first omega
1 2 3 4 5 6 7 8 9
1 0.329 -0.029 -0.036 -0.029 -0.036 -0.026 0.040 -0.029 -0.036
0.000 0.029 -0.036 0.029 -0.036 0.026 0.040 0.029 -0.036
2 -0.029 0.557 0.000 0.008 0.000 0.010 0.000 0.008 0.000
-0.029 0.000 0.030 0.000 -0.001 0.000 0.003 0.000 -0.001
3 -0.036 0.000 0.704 0.000 0.008 0.000 -0.001 0.000 0.008
0.036 -0.030 0.000 0.001 0.000 0.000 0.000 0.001 0.000
4 -0.029 0.008 0.000 0.557 0.000 0.010 0.000 0.008 0.000
-0.029 0.000 -0.001 0.000 0.030 0.000 0.003 0.000 -0.001
5 -0.036 0.000 0.008 0.000 0.704 0.000 -0.001 0.000 0.008
0.036 0.001 0.000 -0.030 0.000 0.000 0.000 0.001 0.000
6 -0.026 0.010 0.000 0.010 0.000 0.787 0.000 0.010 0.000
-0.026 0.000 0.000 0.000 0.000 0.000 0.034 0.000 0.000
7 0.040 0.000 -0.001 0.000 -0.001 0.000 0.329 0.000 -0.001
-0.040 -0.003 0.000 -0.003 0.000 -0.034 0.000 -0.003 0.000
8 -0.029 0.008 0.000 0.008 0.000 0.010 0.000 0.557 0.000
-0.029 0.000 -0.001 0.000 -0.001 0.000 0.003 0.000 0.030
9 -0.036 0.000 0.008 0.000 0.008 0.000 -0.001 0.000 0.704
0.036 0.001 0.000 0.001 0.000 0.000 0.000 -0.030 0.000
epsilon^-1(G,G") at the second omega
1 2 3 4 5 6 7 8 9
1 0.641 -0.014 -0.025 -0.014 -0.025 -0.026 0.034 -0.014 -0.025
0.000 0.014 -0.025 0.014 -0.025 0.026 0.034 0.014 -0.025
2 -0.014 0.753 0.000 -0.001 0.000 0.002 0.000 -0.001 0.000
-0.014 0.000 0.012 0.000 0.000 0.000 0.002 0.000 0.000
3 -0.025 0.000 0.821 0.000 0.003 0.000 -0.004 0.000 0.003
0.025 -0.012 0.000 0.000 0.000 -0.001 0.000 0.000 0.000
4 -0.014 -0.001 0.000 0.753 0.000 0.002 0.000 -0.001 0.000
-0.014 0.000 0.000 0.000 0.012 0.000 0.002 0.000 0.000
5 -0.025 0.000 0.003 0.000 0.821 0.000 -0.004 0.000 0.003
0.025 0.000 0.000 -0.012 0.000 -0.001 0.000 0.000 0.000
6 -0.026 0.002 0.000 0.002 0.000 0.866 0.000 0.002 0.000
-0.026 0.000 0.001 0.000 0.001 0.000 0.017 0.000 0.001
7 0.034 0.000 -0.004 0.000 -0.004 0.000 0.641 0.000 -0.004
-0.034 -0.002 0.000 -0.002 0.000 -0.017 0.000 -0.002 0.000
8 -0.014 -0.001 0.000 -0.001 0.000 0.002 0.000 0.753 0.000
-0.014 0.000 0.000 0.000 0.000 0.000 0.002 0.000 0.012
9 -0.025 0.000 0.003 0.000 0.003 0.000 -0.004 0.000 0.821
0.025 0.000 0.000 0.000 0.000 -0.001 0.000 -0.012 0.000
timing point number 1990
-cpu time = 22311.97 seconds
-real time = 22319.32 seconds
+Overall time at end (sec) : cpu= 22312.0 wall= 22319.3
chi ended
================================================================================
== DATASET 4
==================================================================
mkfilename : geteps/=0, take file _EM1 from output of DATASET 3.
mkfilename : getkss/=0, take file _KSS from output of DATASET 2.
iofn2 : deduce lmnmax = 8, lnmax = 2,
lmnmaxso= 8, lnmaxso= 2.
length of a real on this machine 8
deltaE for evaluating derivatives [eV] 0.2500
zcut for avoiding poles in sigma [eV] 0.0037
Unit cell volume ucvol= 3.1030588E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
setshells: WARNING -
The value npwwfn= 300 given in the input file does not close the shell
The lower closed-shell is obtained for a value npwwfn= 299
This value will be adopted for the calculation.
setshells: WARNING -
The value npwmat= 300 given in the input file does not close the shell
The lower closed-shell is obtained for a value npwmat= 299
This value will be adopted for the calculation.
testing Kohn-Sham structure file:
ZnOo_DS2_KSS
KSS abinit double precision form
generated by ABINIT 4.1.2 header version 41
title of file:
Results from ABINIT code
Ab-initio plane waves calculation
number of atomic species 1
number of atoms 2
number of ang mom components 3
number of symmetry operations 24
number of plane waves 169
number of k-points 19
number of bands 100
warning: number of g-vectors found less then required;
calculation will proceed with npwvec= 169
calculation will proceed with npwmat= 169
npwwfn= 169
warning: number of bands found less then required;
calculation will proceed with nbnds= 100
Kohn Sham Structure double precision file
===============================================================================
ECHO of the ABINIT file header
First record :
codvsn,headform,fform = 4.1.2 41 502
Second record :
bantot,intxc,ixc,natom = 171 0 1 2
ngfft(1:3),nkpt = 20 20 20 19
nspden,nspinor = 1 1
nsppol,nsym,npsp,ntypat,occopt,pertcase= 1 48 1 1 1 0
ecut,ecutsm = 8.0000000000E+00 0.0000000000E+00
ecut_eff = 8.0000000000E+00
qptn(1:3) = 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00
rprimd(1:3,1) = 0.0000000000E+00 5.1085000000E+00
5.1085000000E+00
rprimd(1:3,2) = 5.1085000000E+00 0.0000000000E+00
5.1085000000E+00
rprimd(1:3,3) = 5.1085000000E+00 5.1085000000E+00
0.0000000000E+00
tphysel,tsmear = 0.0000000000E+00 4.0000000000E-02
Third record :
istwfk= 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1
nband = 9 9 9 9 9 9 9 9 9 9 9 9
9 9 9 9 9 9 9
npwarr= 290 286 285 284 297 289 286 278 288 295
286 283 303 302 296 283 290 280 272
so_typat= 1
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=
1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0
0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1
1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1
-1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0
0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1
0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0
1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0
-1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1
0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0
1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0
-1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1
0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0
0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1
1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1
-1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0
0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1
0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0
1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0
-1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1
0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1
0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0
1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0
-1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
0 0
type = 1 1
kptns = (max 50 k-points will be written)
-3.750000E-01 1.250000E-01 -2.500000E-01
-5.000000E-01 1.250000E-01 -3.750000E-01
-1.250000E-01 3.750000E-01 0.000000E+00
-2.500000E-01 3.750000E-01 -1.250000E-01
-1.250000E-01 1.250000E-01 0.000000E+00
-2.500000E-01 1.250000E-01 -1.250000E-01
-1.250000E-01 2.500000E-01 -1.250000E-01
-3.750000E-01 2.500000E-01 -1.250000E-01
-3.750000E-01 2.500000E-01 -3.750000E-01
-1.250000E-01 0.000000E+00 -1.250000E-01
-3.750000E-01 0.000000E+00 -3.750000E-01
0.000000E+00 0.000000E+00 0.000000E+00
-2.500000E-01 0.000000E+00 -2.500000E-01
-5.000000E-01 0.000000E+00 -5.000000E-01
0.000000E+00 2.500000E-01 0.000000E+00
-2.500000E-01 2.500000E-01 0.000000E+00
-2.500000E-01 2.500000E-01 -2.500000E-01
-5.000000E-01 2.500000E-01 -2.500000E-01
0.000000E+00 5.000000E-01 0.000000E+00
occ = 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 2.00
2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00
2.00 2.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 2.00
2.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00
0.00 0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00 0.00
0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00 0.00 0.00
0.00 0.00 0.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00
0.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00
2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 2.00
2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00
2.00 2.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 2.00
2.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00
0.00 0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00 0.00
0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00 0.00 0.00
0.00 0.00 0.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00
0.00
tnons =
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
znucl= 14.00
Pseudopotential info :
title= Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT
1994
znuclpsp= 14.00, zionpsp= 4.00, pspso= 1, pspdat=940714, pspcod= 1,
pspxc= 1
Last record :
residm,etot,fermie= 9.937971E-02 -8.872557074651E+00 0.000000E+00
xred =
0.000000E+00 0.000000E+00 0.000000E+00
2.500000E-01 2.500000E-01 2.500000E-01
End the ECHO of the ABINIT file header
===============================================================================
Results from ABINIT code
Ab-initio plane waves calculation
number of symmetries without inversion 24
number of bands 100
number of plane waves 169
number of shells 12
symmetry operations [reciprocal lattice units]:
1 0 0 0 -1 1 -1 0 0 0 1 -1 -1 0 0 0 -1 1 1 0 0 0 1
-1
0 1 0 0 -1 0 -1 0 1 1 0 -1 -1 1 0 1 -1 0 0 0 1 0 0
-1
0 0 1 1 -1 0 -1 1 0 0 0 -1 -1 0 1 0 -1 0 0 1 0 1 0
-1
-1 0 1 0 -1 0 1 0 -1 0 1 0 1 0 -1 0 -1 0 -1 0 1 0 1 0
-1 1 0 1 -1 0 0 0 -1 0 0 1 0 1 -1 0 -1 1 -1 0 0 1 0 0
-1 0 0 0 -1 1 0 1 -1 1 0 0 0 0 -1 1 -1 0 -1 1 0 0 0
1
0 0 -1 1 -1 0 0 0 1 -1 1 0 0 0 1 1 -1 0 0 0 -1 -1 1 0
0 1 -1 0 -1 1 1 0 0 -1 0 0 0 1 0 0 -1 0 1 0 -1 -1 0
1
1 0 -1 0 -1 0 0 1 0 -1 0 1 1 0 0 0 -1 1 0 1 -1 -1 0 0
translations
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
shell limit G-vectors [reduced coordinates]
1 1 1 ( 0 0 0)
2 9 2 ( -1 0 0) 3 ( 1 0 0) 4 ( 0 0 -1) 5 ( 0 0
1)
6 ( 1 1 1) 7 ( -1 -1 -1) 8 ( 0 -1 0) 9 ( 0 1
0)
3 15 10 ( -1 -1 0) 11 ( 1 1 0) 12 ( 1 0 1) 13 ( -1 0
-1)
14 ( 0 -1 -1) 15 ( 0 1 1)
4 27 16 ( 1 -1 0) 17 ( -1 1 0) 18 ( 1 1 2) 19 ( -1 -1
-2)
20 ( -1 -2 -1) 21 ( 1 2 1) 22 ( 1 0 -1) 23 ( -1 0
1)
24 ( 0 -1 1) 25 ( 0 1 -1) 26 ( 2 1 1) 27 ( -2 -1
-1)
5 51 28 ( -2 -1 0) 29 ( 2 1 0) 30 ( 1 1 -1) 31 ( -1 -1
1)
32 ( 2 2 1) 33 ( -2 -2 -1) 34 ( -1 -2 0) 35 ( 1 2
0)
36 ( 2 1 2) 37 ( -2 -1 -2) 38 ( 1 -1 1) 39 ( -1 1
-1)
40 ( -2 0 -1) 41 ( 2 0 1) 42 ( -1 0 -2) 43 ( 1 0
2)
44 ( 0 -1 -2) 45 ( 0 1 2) 46 ( -1 1 1) 47 ( 1 -1
-1)
48 ( 0 -2 -1) 49 ( 0 2 1) 50 ( 1 2 2) 51 ( -1 -2
-2)
6 59 52 ( -2 0 0) 53 ( 2 0 0) 54 ( 0 0 -2) 55 ( 0 0
2)
56 ( 2 2 2) 57 ( -2 -2 -2) 58 ( 0 -2 0) 59 ( 0 2
0)
7 65 60 ( -2 -2 0) 61 ( 2 2 0) 62 ( 2 0 2) 63 ( -2 0
-2)
64 ( 0 -2 -2) 65 ( 0 2 2)
8 89 66 ( 2 -1 0) 67 ( -2 1 0) 68 ( 1 1 3) 69 ( -1 -1
-3)
70 ( -2 -2 -3) 71 ( 2 2 3) 72 ( -1 2 0) 73 ( 1 -2
0)
74 ( -2 -3 -2) 75 ( 2 3 2) 76 ( 1 3 1) 77 ( -1 -3
-1)
78 ( 2 0 -1) 79 ( -2 0 1) 80 ( -1 0 2) 81 ( 1 0
-2)
82 ( 0 -1 2) 83 ( 0 1 -2) 84 ( 3 1 1) 85 ( -3 -1
-1)
86 ( 0 2 -1) 87 ( 0 -2 1) 88 ( -3 -2 -2) 89 ( 3 2
2)
9 113 90 ( -3 -2 -1) 91 ( 3 2 1) 92 ( 1 2 -1) 93 ( -1 -2
1)
94 ( 3 1 2) 95 ( -3 -1 -2) 96 ( 1 -1 2) 97 ( -1 1
-2)
98 ( 2 1 3) 99 ( -2 -1 -3) 100 ( 2 -1 1) 101 ( -2 1
-1)
102 ( -2 -1 1) 103 ( 2 1 -1) 104 ( 2 3 1) 105 ( -2 -3
-1)
106 ( 1 -1 -2) 107 ( -1 1 2) 108 ( -1 -3 -2) 109 ( 1 3
2)
110 ( -1 -2 -3) 111 ( 1 2 3) 112 ( -1 2 1) 113 ( 1 -2
-1)
10 137 114 ( -3 -1 0) 115 ( 3 1 0) 116 ( 1 1 -2) 117 ( -1 -1
2)
118 ( 3 3 2) 119 ( -3 -3 -2) 120 ( -1 -3 0) 121 ( 1 3
0)
122 ( 3 2 3) 123 ( -3 -2 -3) 124 ( 1 -2 1) 125 ( -1 2
-1)
126 ( -3 0 -1) 127 ( 3 0 1) 128 ( -1 0 -3) 129 ( 1 0
3)
130 ( 0 -1 -3) 131 ( 0 1 3) 132 ( -2 1 1) 133 ( 2 -1
-1)
134 ( 0 -3 -1) 135 ( 0 3 1) 136 ( 2 3 3) 137 ( -2 -3
-3)
11 145 138 ( -3 0 0) 139 ( 3 0 0) 140 ( 0 0 -3) 141 ( 0 0
3)
142 ( 3 3 3) 143 ( -3 -3 -3) 144 ( 0 -3 0) 145 ( 0 3
0)
12 169 146 ( -3 -2 0) 147 ( 3 2 0) 148 ( 2 2 -1) 149 ( -2 -2
1)
150 ( 3 3 1) 151 ( -3 -3 -1) 152 ( -2 -3 0) 153 ( 2 3
0)
154 ( 3 1 3) 155 ( -3 -1 -3) 156 ( 2 -1 2) 157 ( -2 1
-2)
158 ( -3 0 -2) 159 ( 3 0 2) 160 ( -2 0 -3) 161 ( 2 0
3)
162 ( 0 -2 -3) 163 ( 0 2 3) 164 ( -1 2 2) 165 ( 1 -2
-2)
166 ( 0 -3 -2) 167 ( 0 3 2) 168 ( 1 3 3) 169 ( -1 -3
-3)
vkbsign: 1.0 1.0 0.0
k eigenvalues [eV]
1 -3.54 -0.09 2.47 3.09 7.78 8.48 11.65 13.92 16.13
16.15
18.78 19.36 20.05 20.54 22.52 23.13 25.51 25.82 27.82
27.84
29.39 30.19 32.15 33.65 34.17 34.99 37.75 38.61 38.73
39.18
39.61 43.44 44.31 44.53 46.27 46.41 47.10 48.21 48.88
48.98
50.46 52.23 52.73 54.34 54.36 55.07 55.76 57.48 57.61
59.29
61.13 61.70 62.04 63.36 64.31 65.61 65.95 66.14 67.28
67.52
67.94 69.27 69.99 71.15 72.51 73.41 73.56 73.85 73.92
75.72
75.74 76.20 76.21 78.44 79.01 79.29 79.57 80.47 81.98
82.36
83.06 84.26 84.62 85.07 87.50 88.76 89.31 89.78 90.24
90.95
90.95 92.40 92.40 93.31 94.52 94.63 95.78 96.53 97.06
97.33
2 -1.88 -1.88 2.41 2.41 7.80 7.80 13.76 13.76 16.56
16.56
18.82 18.82 21.53 21.53 23.36 23.36 24.87 24.87 27.76
27.76
28.83 28.83 30.17 30.17 36.07 36.07 37.97 37.97 38.66
38.66
42.31 42.31 44.00 44.00 45.16 45.16 48.26 48.26 49.05
49.05
52.70 52.70 54.29 54.29 55.98 55.98 57.08 57.08 58.78
58.78
60.89 60.89 62.56 62.56 63.68 63.68 65.98 65.98 67.21
67.21
69.18 69.18 71.66 71.66 72.65 72.65 73.42 73.42 74.29
74.29
75.03 75.03 78.88 78.88 80.50 80.50 82.00 82.00 83.04
83.04
83.77 83.77 84.81 84.81 86.57 86.57 88.10 88.10 89.16
89.16
90.83 90.83 91.14 91.14 91.68 91.68 93.37 93.37 94.56
94.56
3 -3.96 -0.55 3.40 4.62 8.21 9.49 9.77 13.74 14.10
15.07
17.08 18.37 20.35 20.46 22.76 24.63 26.65 28.10 28.54
28.61
30.77 31.01 33.25 33.51 33.90 34.97 36.29 37.20 39.51
39.58
39.77 40.27 43.39 43.46 44.87 45.60 46.86 48.73 49.06
51.02
51.79 52.52 53.09 53.55 55.69 55.77 57.53 57.95 58.59
60.43
60.60 61.13 61.50 62.48 62.67 63.93 65.27 66.33 66.56
67.61
68.03 68.93 69.27 69.56 70.77 71.09 73.15 73.85 74.66
75.05
75.49 76.12 76.43 77.41 78.84 80.14 80.18 82.55 82.88
83.14
84.54 84.84 85.86 86.60 87.84 87.91 88.39 89.56 89.87
91.14
91.88 93.51 94.65 95.46 96.33 96.41 97.05 98.09 98.33
98.87
4 -3.25 -0.95 2.39 3.70 8.93 8.98 11.83 13.04 13.28
16.55
17.60 18.25 21.36 21.60 24.07 24.39 25.45 26.83 27.08
28.06
30.93 31.44 31.46 31.95 34.24 35.56 35.88 37.00 37.92
38.57
40.19 41.04 42.78 44.93 45.25 47.10 48.62 49.39 49.84
51.25
51.65 51.83 53.13 53.89 54.88 56.79 56.91 57.53 59.39
59.91
60.53 60.88 62.11 62.17 62.73 63.86 64.53 66.21 67.88
68.13
68.84 69.22 69.57 71.00 71.65 72.07 72.65 73.09 74.58
74.94
76.16 77.30 77.57 77.69 78.44 78.79 81.08 81.12 82.02
82.20
83.40 83.66 83.87 84.73 87.96 88.48 89.35 89.64 90.02
90.04
91.04 91.65 91.85 93.08 94.57 95.42 96.78 96.86 99.27
99.37
5 -5.62 3.20 4.24 5.62 8.91 9.01 9.23 11.38 12.32
14.00
15.44 17.05 18.25 20.46 23.69 23.90 26.82 27.31 27.79
29.14
32.23 32.68 34.73 36.44 37.05 37.89 38.54 40.00 40.02
40.70
42.19 42.21 43.31 44.45 45.49 45.56 46.50 48.30 48.88
48.99
49.82 50.05 50.16 51.87 52.65 53.55 54.01 54.31 54.63
56.95
58.45 58.48 58.57 59.54 59.79 61.19 61.64 65.77 65.80
67.36
67.63 68.44 70.93 72.58 73.59 74.35 74.49 76.28 76.85
77.11
78.11 79.24 80.95 81.69 81.96 83.84 84.53 84.59 85.63
86.29
86.71 86.74 87.95 88.03 89.82 89.85 90.72 91.37 91.54
91.55
92.68 92.78 94.01 94.03 94.49 94.79 95.69 96.69 97.68
97.84
6 -4.82 1.59 3.13 4.45 8.30 9.77 10.07 11.41 13.73
16.18
16.85 18.01 19.84 20.93 21.91 24.12 25.35 26.56 27.73
29.31
31.03 32.14 33.84 34.82 35.59 37.43 37.74 38.13 40.01
40.13
41.48 41.49 42.46 45.29 45.61 46.06 46.65 47.38 47.70
48.28
49.79 50.90 51.69 53.17 53.82 55.43 55.55 56.52 57.18
57.64
58.94 60.15 60.57 63.16 63.97 64.97 65.27 66.45 66.56
67.56
67.98 68.61 69.39 70.95 71.76 71.79 73.31 73.83 75.99
76.20
76.40 76.97 77.73 77.98 79.47 80.08 81.10 81.11 83.39
84.98
86.52 86.61 87.97 88.66 88.78 88.95 89.47 90.44 90.49
91.30
92.43 94.78 94.81 95.25 95.45 96.32 96.84 97.35 97.59
98.31
7 -4.59 0.56 4.04 4.29 8.10 9.52 10.38 11.35 15.18
15.36
15.72 19.21 19.47 21.18 22.63 23.58 24.57 28.06 28.55
29.46
30.70 31.64 33.47 35.01 36.08 36.25 36.51 37.64 39.07
39.37
40.99 41.88 43.15 44.11 44.82 45.24 47.19 48.63 48.73
49.12
50.25 50.91 52.26 53.09 53.63 55.38 56.06 57.50 58.39
58.59
60.29 60.62 62.61 63.36 63.40 64.70 65.51 66.22 66.52
67.52
67.96 68.04 68.46 69.72 70.70 71.00 72.27 73.46 73.91
75.07
76.10 77.38 78.77 78.91 79.52 81.66 81.85 82.41 83.58
84.68
85.23 85.99 86.60 86.88 87.95 88.27 89.16 89.80 90.80
92.00
92.63 93.49 93.96 95.34 95.80 96.34 96.64 97.77 98.09
98.87
8 -3.00 -0.70 1.58 3.27 8.72 10.43 11.10 12.94 13.79
15.20
20.09 20.13 20.44 22.30 22.50 24.44 25.14 25.93 27.20
27.96
29.36 30.58 31.73 33.01 34.21 34.94 35.24 37.39 37.68
38.12
41.22 43.50 43.62 44.62 45.05 46.65 48.83 49.69 49.89
50.26
50.69 52.47 52.78 53.62 55.62 56.31 56.83 58.59 59.15
60.28
60.69 61.19 62.64 62.83 63.23 64.33 64.43 65.22 66.12
67.23
67.74 68.31 69.58 72.09 72.41 72.82 73.62 74.95 75.43
75.99
76.26 76.54 77.19 78.09 79.34 80.22 80.50 80.77 81.87
82.29
82.80 84.63 85.24 86.12 86.35 86.61 86.82 87.30 88.82
90.31
91.65 91.82 92.37 92.83 92.84 95.89 96.53 96.80 97.37
98.34
9 -2.37 -1.37 1.50 3.44 7.02 9.99 13.39 13.93 14.05
14.56
20.45 21.08 21.52 21.65 21.70 22.97 25.69 25.83 27.53
27.57
28.51 29.08 31.23 31.88 34.96 35.12 35.42 37.26 40.51
40.55
41.08 41.16 42.43 43.90 44.76 46.65 48.57 48.74 50.28
50.47
52.45 52.82 53.65 54.39 54.93 55.65 57.94 58.06 58.66
58.92
60.81 60.91 60.95 61.37 62.50 63.86 66.11 67.54 67.64
68.45
69.25 70.08 70.13 71.43 71.53 71.95 72.02 72.65 73.75
75.62
76.18 77.59 77.75 78.99 79.41 79.97 80.18 80.22 82.53
82.83
83.63 85.49 85.50 85.72 86.32 86.64 88.05 88.89 88.93
89.81
90.88 91.13 91.50 91.71 92.60 93.40 93.87 94.05 94.18
95.68
10 -5.89 4.57 5.08 5.08 7.86 9.61 9.61 10.21 12.45
14.12
14.70 17.59 17.59 18.08 22.93 26.61 26.61 28.02 28.58
29.60
32.45 32.67 32.67 37.48 37.48 38.03 39.27 39.27 39.36
41.37
42.50 43.20 44.65 46.45 46.68 46.80 46.80 48.29 48.29
49.08
49.08 49.83 51.55 52.66 53.31 53.37 53.37 53.51 54.05
54.25
54.25 55.24 55.67 57.84 57.84 61.84 63.08 63.08 63.08
65.69
72.17 72.71 73.29 73.60 73.60 75.69 76.54 76.54 77.39
77.71
78.88 78.88 81.11 81.43 82.96 84.51 84.51 85.73 86.80
87.18
87.57 87.84 87.84 88.48 88.48 90.55 91.07 91.07 91.30
92.01
92.49 92.49 92.98 95.03 95.05 95.05 96.82 97.36 97.36
97.79
11 -3.74 0.13 3.25 3.25 6.42 7.35 13.98 13.98 16.46
16.53
19.09 19.09 19.35 21.34 21.89 22.67 22.67 24.51 29.39
29.70
30.12 30.12 31.17 33.40 35.02 35.02 35.02 40.33 41.01
41.01
41.98 42.63 43.29 45.96 45.96 46.04 46.04 47.15 48.37
49.28
49.61 49.61 51.27 51.70 55.83 55.83 57.10 57.52 59.09
60.72
61.45 61.45 61.62 62.99 62.99 63.72 66.36 66.55 67.63
67.63
69.40 69.75 70.99 70.99 71.08 73.15 73.15 73.98 74.88
76.26
77.32 77.44 78.51 78.51 79.10 79.10 79.81 80.91 80.95
82.52
83.19 83.19 83.88 83.88 84.87 86.42 86.42 88.07 89.51
89.59
93.85 93.85 94.44 95.10 95.94 97.24 97.24 98.83 98.83
99.70
12 -6.17 5.92 5.92 5.92 8.45 8.45 8.45 9.17 13.59
13.82
13.82 17.11 17.11 17.11 20.99 29.29 29.29 29.29 30.44
30.44
31.39 31.39 31.39 35.51 35.51 35.51 40.83 41.42 41.42
41.42
45.29 45.29 46.91 46.91 47.40 47.40 47.40 48.93 50.05
50.05
50.05 50.42 51.18 51.18 51.18 51.43 51.43 51.43 52.72
52.72
52.72 56.69 57.65 57.65 57.65 57.75 57.75 57.75 58.21
73.12
73.12 73.19 76.01 76.01 76.01 76.11 79.44 79.44 79.44
80.10
80.10 80.15 80.15 80.15 82.44 84.27 84.27 84.27 88.27
88.27
88.27 89.76 89.76 89.76 89.83 89.83 89.83 90.02 90.02
93.57
93.57 94.07 94.07 94.07 94.55 97.13 97.13 97.13 98.27
98.27
13 -5.07 2.38 3.98 3.98 6.95 8.97 11.67 11.67 13.87
15.00
17.12 18.95 18.95 19.59 23.33 23.33 24.51 26.07 26.87
30.96
32.29 33.28 33.28 35.44 35.44 35.81 36.10 40.63 41.00
41.69
41.69 43.37 43.37 43.42 44.73 45.33 46.94 46.94 47.68
49.82
49.82 50.28 50.80 52.85 53.19 53.19 54.23 55.49 56.94
57.23
57.32 57.32 60.42 62.69 63.75 63.75 67.42 67.66 68.05
68.05
69.29 69.49 69.71 69.71 70.98 73.12 73.45 73.98 73.98
76.37
77.36 77.36 77.67 79.90 79.90 80.57 81.24 81.38 83.40
84.01
84.01 86.10 87.61 87.61 87.80 89.12 90.88 90.88 92.25
93.59
93.59 93.70 95.41 96.27 96.27 97.09 97.55 98.06 98.06
98.17
14 -1.97 -1.97 3.00 3.00 6.51 6.51 15.95 15.95 17.08
17.08
18.63 18.63 18.73 18.73 24.84 24.84 25.59 25.59 26.21
26.21
27.10 27.10 31.71 31.71 35.47 35.47 39.99 39.99 40.10
40.10
42.15 42.15 42.75 42.75 45.70 45.70 46.85 46.85 47.73
47.73
51.46 51.46 54.96 54.96 55.49 55.49 57.03 57.03 60.92
60.92
62.85 62.85 63.08 63.08 63.12 63.12 63.89 63.89 66.40
66.40
67.47 67.47 67.68 67.68 75.57 75.57 75.97 75.97 76.27
76.27
78.74 78.74 79.02 79.02 79.52 79.52 81.56 81.56 82.14
82.14
82.48 82.48 82.95 82.95 85.10 85.10 85.15 85.15 88.13
88.13
88.21 88.21 91.04 91.04 95.78 95.78 97.25 97.25 98.24
98.24
15 -5.36 1.93 5.14 5.14 7.87 9.40 9.40 12.70 13.19
13.19
14.71 17.59 20.65 20.65 23.82 23.88 23.88 25.74 30.28
30.28
32.43 32.43 33.90 34.89 36.23 37.99 37.99 39.67 39.67
40.67
40.67 43.32 44.23 44.47 44.47 45.66 46.08 47.31 47.31
48.10
49.97 49.97 50.18 53.18 53.18 55.63 55.63 55.64 55.89
57.32
57.32 57.96 60.61 63.21 63.63 63.63 63.99 63.99 66.12
66.12
66.66 66.80 69.12 69.12 71.42 73.39 73.39 73.48 77.36
77.36
79.06 80.16 82.04 82.54 82.54 83.02 83.02 84.56 85.26
85.26
85.58 86.02 86.02 87.45 88.29 88.29 90.59 90.86 90.86
91.00
92.63 92.63 92.85 96.01 96.01 96.42 96.42 96.94 97.02
98.94
16 -4.09 0.39 2.07 4.56 8.29 10.69 11.02 11.97 12.44
15.52
18.46 19.19 19.28 22.56 23.26 23.32 24.74 27.18 27.75
30.01
30.60 31.46 32.57 33.09 33.39 35.26 36.51 37.17 40.16
40.64
41.94 42.88 43.47 43.60 44.18 44.64 44.94 47.08 49.59
50.17
50.78 52.55 54.64 55.31 56.33 56.46 56.77 56.95 57.93
58.36
59.60 61.18 61.70 62.34 63.57 63.69 64.28 66.28 66.47
67.49
67.84 68.06 70.53 70.84 71.03 72.43 73.29 74.11 74.20
74.80
76.58 77.65 78.14 78.75 78.87 80.61 80.95 81.22 82.24
83.05
83.85 83.90 84.46 86.28 86.45 87.85 89.19 90.06 90.71
90.78
91.72 93.10 93.79 94.89 96.17 96.65 97.57 97.63 98.32
98.38
17 -3.41 -0.53 2.30 3.66 7.34 10.32 11.62 11.85 16.07
16.58
18.23 18.54 18.79 22.73 23.82 24.55 25.36 25.53 25.86
28.75
29.86 31.21 31.41 33.60 35.12 35.44 35.44 36.70 38.15
40.38
40.83 42.29 42.73 43.62 44.71 46.40 48.52 49.45 50.81
50.84
51.42 52.23 52.54 53.78 54.84 54.92 55.70 56.93 57.90
58.79
60.22 61.34 61.88 64.33 64.41 64.64 66.48 66.88 67.24
68.09
68.82 69.49 69.53 70.81 71.01 71.98 72.61 73.15 74.75
74.78
75.28 76.10 77.35 77.70 79.24 79.29 79.46 81.57 81.80
83.43
84.03 84.51 84.92 86.21 86.32 88.44 88.54 88.70 89.51
90.45
91.34 92.04 93.15 94.05 95.05 96.11 96.72 96.72 97.12
98.09
18 -1.79 -1.79 1.96 1.96 10.14 10.14 10.88 10.88 16.55
16.55
18.98 18.98 22.38 22.38 24.37 24.37 24.91 24.91 25.94
25.94
29.64 29.64 33.59 33.59 33.66 33.66 34.67 34.67 39.05
39.05
42.67 42.67 44.12 44.12 46.36 46.36 49.38 49.38 49.91
49.91
52.57 52.57 53.59 53.59 54.89 54.89 55.99 55.99 61.22
61.22
61.78 61.78 62.38 62.38 63.12 63.12 66.46 66.46 66.54
66.54
69.38 69.38 70.32 70.32 71.16 71.16 71.21 71.21 76.83
76.83
77.06 77.06 79.56 79.56 81.38 81.38 81.64 81.64 82.46
82.46
82.95 82.95 83.12 83.12 87.74 87.74 88.19 88.19 88.39
88.39
89.34 89.34 92.97 92.97 94.67 94.67 94.93 94.93 95.07
95.07
19 -3.79 -1.16 4.69 4.69 7.38 9.24 9.24 13.45 16.68
16.68
17.11 17.30 17.30 18.65 25.30 25.82 27.78 27.78 27.98
27.98
31.61 32.67 32.67 33.32 33.32 34.09 37.36 38.31 38.31
38.52
39.08 39.08 41.73 42.65 47.19 47.19 47.99 48.61 48.61
49.16
51.75 53.60 53.60 54.93 54.93 55.93 59.18 59.18 59.52
59.97
59.97 60.16 62.55 62.55 62.99 64.71 64.71 65.63 66.32
66.32
68.43 68.43 70.14 70.70 71.38 71.70 72.78 72.78 73.90
73.90
74.08 75.08 78.78 78.78 79.02 79.17 79.17 81.50 81.50
83.37
83.37 83.61 83.84 88.75 88.75 89.53 90.47 90.60 90.60
91.71
94.11 94.77 94.77 96.55 96.55 96.98 97.16 97.16 98.89
99.34
test on the normalization of the wavefunctions
min sum_G |a(n,k,G)| = 0.900203
max sum_G |a(n,k,G)| = 0.999996
test on the orthogonalization of the wavefunctions
min sum_G a(n,k,G)* a(n",k,G) = 0.000000
max sum_G a(n,k,G)* a(n",k,G) = 0.061277
timing point number 10
-cpu time = 0.90 seconds
-real time = 0.91 seconds
testepsm1 : testing epsilon-twiddle^-1 file
epsilon^-1 file in the format em1
em1 file: epsilon^-1
TESTPARTICLE RPA
dimension of epsilon^-1 matrix 169
number of planewaves used 169
number of bands used 100
number of q-points 19
number of omega 2
rdem1 : reading epsilon-twiddle^-1 file in the em1 format from:
ZnOo_DS3_EM1
q-points [reciprocal lattice units]:
1 0.000010 0.000020 0.000030
2 0.000000 -0.250000 -0.250000
3 -0.250000 -0.250000 -0.500000
4 -0.250000 0.375000 0.375000
5 0.000000 0.375000 0.125000
6 0.500000 0.375000 0.625000
7 0.250000 0.375000 -0.125000
8 0.250000 0.500000 -0.250000
9 -0.500000 -0.500000 0.000000
10 0.125000 0.000000 -0.125000
11 -0.125000 0.000000 -0.125000
12 -0.125000 -0.250000 -0.375000
13 -0.125000 0.500000 0.375000
14 -0.500000 -0.500000 -0.250000
15 0.250000 0.375000 0.625000
16 0.000000 0.375000 0.375000
17 0.000000 0.000000 -0.250000
18 0.500000 0.375000 0.375000
19 0.500000 0.500000 0.500000
frequencies omega [eV]:
1 0.00 0.00
2 0.00 16.70
dielectric constant with LF = 14.11
epsilon-twiddle^-1 read
timing point number 70
-cpu time = 1.96 seconds
-real time = 1.97 seconds
Bravais lattice: fcc
a = 10.22 [au] 5.41 Angstrom
real-space lattice vectors in cartesians [au]:
0.00 5.11 5.11
5.11 0.00 5.11
5.11 5.11 0.00
calculated reciprocal lattice vectors in cartesians [au]:
-0.6150 0.6150 0.6150
0.6150 -0.6150 0.6150
0.6150 0.6150 -0.6150
brillouin zone volume = 0.9303 [au]
unit cell volume = 266.63 [au]
setmesh : COMMENT -
Note that npwwfn is small with respect to npweps
or with respect to npwmat.
Such a small npwwfn is a waste:
You could raise npwwfn without loss in cpu time.
mesh size selected: 12 x 12 x 12
total size of FFT array, nr = 1728
G-table set up
timing point number 20
-cpu time = 1.97 seconds
-real time = 1.98 seconds
FFT wavefunctions to real space
done
timing point number 30
-cpu time = 4.22 seconds
-real time = 4.23 seconds
setting up r- and G-rotation tables
r-rotation tables set up
G-rotation tables set up
timing point number 40
-cpu time = 4.33 seconds
-real time = 4.34 seconds
identifying k-points
number of k-points in irreducible wedge (IBZ) 19
k-points [reciprocal lattice units] weights
1 -0.375000 0.125000 -0.250000 0.500000
2 -0.500000 0.125000 -0.375000 0.250000
3 -0.125000 0.375000 0.000000 0.500000
4 -0.250000 0.375000 -0.125000 0.500000
5 -0.125000 0.125000 0.000000 0.250000
6 -0.250000 0.125000 -0.125000 0.500000
7 -0.125000 0.250000 -0.125000 0.500000
8 -0.375000 0.250000 -0.125000 0.500000
9 -0.375000 0.250000 -0.375000 0.250000
10 -0.125000 0.000000 -0.125000 0.125000
11 -0.375000 0.000000 -0.375000 0.125000
12 0.000000 0.000000 0.000000 0.020833
13 -0.250000 0.000000 -0.250000 0.125000
14 -0.500000 0.000000 -0.500000 0.062500
15 0.000000 0.250000 0.000000 0.166667
16 -0.250000 0.250000 0.000000 0.250000
17 -0.250000 0.250000 -0.250000 0.500000
18 -0.500000 0.250000 -0.250000 0.125000
19 0.000000 0.500000 0.000000 0.083333
together with the 24 symmetry operations and inversion
have yielded 256 k-points in Brillouin Zone (BZ):
1-0.375 0.125-0.250 -0.375-0.125-0.500 0.375 0.125 0.500 0.375-0.125
0.250
5 0.375 0.500 0.125 -0.375-0.500-0.125 -0.375-0.250 0.125 0.375
0.250-0.125
9 0.125 0.500 0.375 -0.125-0.500-0.375 -0.125 0.250 0.375
0.125-0.250-0.375
13-0.125 0.375 0.250 -0.125-0.375-0.500 0.125 0.375 0.500
0.125-0.375-0.250
17 0.250 0.375-0.125 -0.500-0.375-0.125 -0.250-0.375 0.125 0.500 0.375
0.125
21-0.250 0.125-0.375 -0.500-0.125-0.375 0.250-0.125 0.375 0.500 0.125
0.375
25-0.500 0.125-0.375 -0.500-0.125-0.625 0.500 0.625 0.125
-0.500-0.625-0.125
29 0.125 0.625 0.500 -0.125-0.625-0.500 -0.125 0.500 0.375 0.125 0.500
0.625
33 0.375 0.500-0.125 -0.375-0.500 0.125 -0.375 0.125-0.500
-0.625-0.125-0.500
37-0.125 0.375 0.000 -0.375-0.375-0.500 0.125 0.125 0.500 0.375-0.125
0.000
41 0.125 0.500 0.125 -0.375-0.500-0.375 -0.125 0.000 0.375 0.375
0.000-0.125
45 0.000 0.375-0.125 -0.500-0.375-0.375 0.000-0.125 0.375 0.500 0.125
0.125
49 0.125-0.375 0.000 0.375 0.375 0.500 -0.125-0.125-0.500 -0.375 0.125
0.000
53-0.125-0.500-0.125 0.375 0.500 0.375 0.125 0.000-0.375 -0.375 0.000
0.125
57 0.000-0.375 0.125 0.500 0.375 0.375 0.000 0.125-0.375
-0.500-0.125-0.125
61-0.250 0.375-0.125 -0.500-0.375-0.625 0.250 0.125 0.625 0.500-0.125
0.125
65 0.250 0.625 0.125 -0.500-0.625-0.375 -0.250-0.125 0.375 0.500
0.125-0.125
69 0.125 0.625 0.250 -0.375-0.625-0.500 -0.125 0.125 0.500
0.375-0.125-0.250
73-0.125 0.500 0.125 -0.375-0.500-0.625 0.125 0.250 0.625
0.375-0.250-0.125
77 0.125 0.500-0.125 -0.625-0.500-0.375 -0.125-0.250 0.375 0.625 0.250
0.125
81-0.125 0.375-0.250 -0.625-0.375-0.500 0.125-0.125 0.500 0.625 0.125
0.250
85-0.125 0.125 0.000 -0.125-0.125-0.250 0.125 0.125 0.250 0.125-0.125
0.000
89 0.125 0.250 0.125 -0.125-0.250-0.125 -0.125 0.000 0.125 0.125
0.000-0.125
93 0.000 0.125-0.125 -0.250-0.125-0.125 0.000-0.125 0.125 0.250 0.125
0.125
97-0.250 0.125-0.125 -0.250-0.125-0.375 0.250 0.125 0.375 0.250-0.125
0.125
101 0.250 0.375 0.125 -0.250-0.375-0.125 -0.250-0.125 0.125 0.250
0.125-0.125
105 0.125 0.375 0.250 -0.125-0.375-0.250 -0.125 0.125 0.250
0.125-0.125-0.250
109-0.125 0.250 0.125 -0.125-0.250-0.375 0.125 0.250 0.375
0.125-0.250-0.125
113 0.125 0.250-0.125 -0.375-0.250-0.125 -0.125-0.250 0.125 0.375 0.250
0.125
117-0.125 0.125-0.250 -0.375-0.125-0.250 0.125-0.125 0.250 0.375 0.125
0.250
121-0.125 0.250-0.125 -0.375-0.250-0.375 0.125 0.000 0.375 0.375 0.000
0.125
125 0.125 0.375 0.000 -0.375-0.375-0.250 -0.125-0.125 0.250 0.375 0.125
0.000
129 0.000 0.375 0.125 -0.250-0.375-0.375 0.000 0.125 0.375
0.250-0.125-0.125
133 0.125-0.250 0.125 0.375 0.250 0.375 -0.125 0.000-0.375 -0.375
0.000-0.125
137-0.125-0.375 0.000 0.375 0.375 0.250 0.125 0.125-0.250 -0.375-0.125
0.000
141 0.000-0.375-0.125 0.250 0.375 0.375 0.000-0.125-0.375 -0.250 0.125
0.125
145-0.375 0.250-0.125 -0.375-0.250-0.625 0.375 0.250 0.625 0.375-0.250
0.125
149 0.375 0.625 0.250 -0.375-0.625-0.250 -0.375-0.125 0.250 0.375
0.125-0.250
153 0.250 0.625 0.375 -0.250-0.625-0.375 -0.250 0.125 0.375
0.250-0.125-0.375
157-0.250 0.375 0.125 -0.250-0.375-0.625 0.250 0.375 0.625
0.250-0.375-0.125
161 0.125 0.375-0.250 -0.625-0.375-0.250 -0.125-0.375 0.250 0.625 0.375
0.250
165-0.125 0.250-0.375 -0.625-0.250-0.375 0.125-0.250 0.375 0.625 0.250
0.375
169-0.375 0.250-0.375 -0.625-0.250-0.625 0.375 0.000 0.625 0.625 0.000
0.375
173 0.375 0.625 0.000 -0.625-0.625-0.250 -0.375-0.375 0.250 0.625 0.375
0.000
177 0.000 0.625 0.375 -0.250-0.625-0.625 0.000 0.375 0.625
0.250-0.375-0.375
181-0.125 0.000-0.125 0.125 0.000 0.125 0.125 0.125 0.000 -0.125-0.125
0.000
185 0.000 0.125 0.125 0.000-0.125-0.125 -0.375 0.000-0.375 0.375 0.000
0.375
189 0.375 0.375 0.000 -0.375-0.375 0.000 0.000 0.375 0.375
0.000-0.375-0.375
193 0.000 0.000 0.000 -0.250 0.000-0.250 0.250 0.000 0.250 0.250 0.250
0.000
197-0.250-0.250 0.000 0.000 0.250 0.250 0.000-0.250-0.250 -0.500
0.000-0.500
201 0.500 0.500 0.000 0.000 0.500 0.500 0.000 0.250 0.000
-0.250-0.250-0.250
205 0.000 0.000 0.250 0.250 0.000 0.000 0.000-0.250 0.000 0.250 0.250
0.250
209 0.000 0.000-0.250 -0.250 0.000 0.000 -0.250 0.250 0.000
-0.250-0.250-0.500
213 0.250 0.250 0.500 0.250-0.250 0.000 0.250 0.500 0.250
-0.250-0.500-0.250
217-0.250 0.000 0.250 0.250 0.000-0.250 0.000 0.250-0.250
-0.500-0.250-0.250
221 0.000-0.250 0.250 0.500 0.250 0.250 -0.250 0.250-0.250
-0.500-0.250-0.500
225 0.250 0.000 0.500 0.500 0.000 0.250 0.250 0.500 0.000
-0.500-0.500-0.250
229-0.250-0.250 0.250 0.500 0.250 0.000 0.000 0.500 0.250
-0.250-0.500-0.500
233 0.000 0.250 0.500 0.250-0.250-0.250 0.250-0.250 0.250 0.500 0.250
0.500
237-0.250 0.000-0.500 -0.500 0.000-0.250 -0.250-0.500 0.000 0.500 0.500
0.250
241 0.250 0.250-0.250 -0.500-0.250 0.000 0.000-0.500-0.250 0.250 0.500
0.500
245 0.000-0.250-0.500 -0.250 0.250 0.250 -0.500 0.250-0.250
-0.500-0.250-0.750
249 0.250 0.750 0.500 -0.250-0.750-0.500 -0.250 0.500 0.250 0.250 0.500
0.750
253 0.000 0.500 0.000 -0.500-0.500-0.500 0.000 0.000 0.500 0.500 0.000
0.000
timing point number 50
-cpu time = 4.38 seconds
-real time = 4.39 seconds
check if the k-points for sigma are in the set of BZ
check ok!
timing point number 60
-cpu time = 4.38 seconds
-real time = 4.39 seconds
calculating charge density
total number of electrons per unit cell = 7.9973
average of density, n = 0.0300
r_s = 1.9966
identifying q-points
q-points in irreducible wedge (IBZ) 19
q-points [reciprocal lattice units]:
1 0.000010 0.000020 0.000030
2 0.000000 -0.250000 -0.250000
3 -0.250000 -0.250000 -0.500000
4 -0.250000 0.375000 0.375000
5 0.000000 0.375000 0.125000
6 0.500000 0.375000 0.625000
7 0.250000 0.375000 -0.125000
8 0.250000 0.500000 -0.250000
9 -0.500000 -0.500000 0.000000
10 0.125000 0.000000 -0.125000
11 -0.125000 0.000000 -0.125000
12 -0.125000 -0.250000 -0.375000
13 -0.125000 0.500000 0.375000
14 -0.500000 -0.500000 -0.250000
15 0.250000 0.375000 0.625000
16 0.000000 0.375000 0.375000
17 0.000000 0.000000 -0.250000
18 0.500000 0.375000 0.375000
19 0.500000 0.500000 0.500000
together with the 24 symmetry operations and inversion
have yielded 256 q-points in Brillouin Zone (BZ):
1 0.00 0.00 0.00 2 0.00-0.25-0.25 3 0.00 0.25 0.25 4-0.25-0.25
0.00
5 0.25 0.25 0.00 6 0.25 0.00 0.25 7-0.25 0.00-0.25
8-0.25-0.25-0.50
9 0.25 0.25 0.50 10-0.25 0.25 0.00 11 0.25-0.25 0.00 12 0.25
0.00-0.25
13-0.25 0.00 0.25 14-0.25-0.50-0.25 15 0.25 0.50 0.25 16 0.50 0.25
0.25
17-0.50-0.25-0.25 18 0.00-0.25 0.25 19 0.00 0.25-0.25 20-0.25 0.38
0.38
21 0.25-0.38-0.38 22 0.00-0.38-0.63 23 0.00 0.38 0.63 24 0.63 0.63
0.25
25-0.63-0.63-0.25 26-0.38-0.63 0.00 27 0.38 0.63 0.00 28-0.63
0.00-0.38
29 0.63 0.00 0.38 30 0.63 0.25 0.63 31-0.63-0.25-0.63 32 0.00 0.38
0.13
33 0.00-0.38-0.13 34-0.25-0.38-0.38 35 0.25 0.38 0.38 36 0.00 0.13
0.38
37 0.00-0.13-0.38 38 0.25-0.13-0.13 39-0.25 0.13 0.13 40 0.13 0.38
0.00
41-0.13-0.38 0.00 42-0.38-0.38-0.25 43 0.38 0.38 0.25 44-0.13-0.13
0.25
45 0.13 0.13-0.25 46 0.38 0.13 0.00 47-0.38-0.13 0.00 48-0.13
0.25-0.13
49 0.13-0.25 0.13 50-0.38-0.25-0.38 51 0.38 0.25 0.38 52 0.13 0.00
0.38
53-0.13 0.00-0.38 54 0.38 0.00 0.13 55-0.38 0.00-0.13 56 0.50 0.38
0.63
57-0.50-0.38-0.63 58 0.25-0.38 0.13 59-0.25 0.38-0.13 60-0.50
0.13-0.13
61 0.50-0.13 0.13 62-0.25-0.13-0.63 63 0.25 0.13 0.63 64
0.13-0.13-0.50
65-0.13 0.13 0.50 66-0.38 0.13 0.25 67 0.38-0.13-0.25
68-0.13-0.63-0.25
69 0.13 0.63 0.25 70 0.38 0.63 0.50 71-0.38-0.63-0.50
72-0.13-0.25-0.63
73 0.13 0.25 0.63 74-0.38 0.25 0.13 75 0.38-0.25-0.13 76
0.13-0.50-0.13
77-0.13 0.50 0.13 78 0.38 0.50 0.63 79-0.38-0.50-0.63 80 0.25
0.38-0.13
81-0.25-0.38 0.13 82-0.50-0.38-0.13 83 0.50 0.38 0.13 84-0.25
0.13-0.38
85 0.25-0.13 0.38 86-0.50-0.13-0.38 87 0.50 0.13 0.38 88-0.38
0.13-0.25
89 0.38-0.13 0.25 90-0.38-0.13-0.50 91 0.38 0.13 0.50 92 0.38 0.50
0.13
93-0.38-0.50-0.13 94-0.38-0.25 0.13 95 0.38 0.25-0.13 96 0.13 0.50
0.38
97-0.13-0.50-0.38 98-0.13 0.25 0.38 99 0.13-0.25-0.38 100-0.13 0.38
0.25
101 0.13-0.38-0.25 102-0.13-0.38-0.50 103 0.13 0.38 0.50 104 0.25
0.50-0.25
105-0.25-0.50 0.25 106-0.25 0.25-0.50 107 0.25-0.25 0.50 108-0.50
0.25-0.25
109 0.50-0.25 0.25 110-0.50-0.50 0.00 111 0.50 0.00 0.50 112
0.00-0.50-0.50
113 0.13 0.00-0.13 114-0.13 0.00 0.13 115-0.13-0.25-0.13 116 0.13 0.25
0.13
117-0.13-0.13-0.25 118 0.13 0.13 0.25 119-0.13 0.13 0.00 120 0.13-0.13
0.00
121-0.25-0.13-0.13 122 0.25 0.13 0.13 123 0.00 0.13-0.13 124 0.00-0.13
0.13
125-0.13 0.00-0.13 126 0.13 0.00 0.13 127 0.13 0.13 0.00 128-0.13-0.13
0.00
129 0.00 0.13 0.13 130 0.00-0.13-0.13 131-0.13-0.25-0.38 132 0.13 0.25
0.38
133-0.13 0.25 0.13 134 0.13-0.25-0.13 135 0.13-0.13-0.25 136-0.13 0.13
0.25
137-0.13-0.38-0.25 138 0.13 0.38 0.25 139-0.25-0.13 0.13 140 0.25
0.13-0.13
141 0.25 0.38 0.13 142-0.25-0.38-0.13 143 0.25 0.13 0.38
144-0.25-0.13-0.38
145 0.25-0.13 0.13 146-0.25 0.13-0.13 147 0.38 0.13 0.25
148-0.38-0.13-0.25
149 0.13-0.13 0.25 150-0.13 0.13-0.25 151-0.38-0.25-0.13 152 0.38 0.25
0.13
153 0.13 0.25-0.13 154-0.13-0.25 0.13 155-0.13 0.50 0.38 156
0.13-0.50-0.38
157 0.13 0.63 0.50 158-0.13-0.63-0.50 159 0.50 0.63 0.13
160-0.50-0.63-0.13
161-0.50 0.13-0.38 162 0.50-0.13 0.38 163-0.38 0.13-0.50 164 0.38-0.13
0.50
165 0.38 0.50-0.13 166-0.38-0.50 0.13 167-0.50-0.50-0.25 168 0.50 0.50
0.25
169 0.25 0.50 0.00 170-0.25-0.50 0.00 171 0.50 0.25 0.00 172-0.50-0.25
0.00
173-0.25-0.25 0.25 174 0.25 0.25-0.25 175 0.50 0.00 0.25 176-0.50
0.00-0.25
177 0.25 0.00 0.50 178-0.25 0.00-0.50 179-0.50-0.25-0.50 180 0.50 0.25
0.50
181-0.25 0.25-0.25 182 0.25-0.25 0.25 183 0.25-0.25-0.25 184-0.25 0.25
0.25
185 0.00 0.25 0.50 186 0.00-0.25-0.50 187-0.25-0.50-0.50 188 0.25 0.50
0.50
189 0.00 0.50 0.25 190 0.00-0.50-0.25 191 0.25 0.38 0.63
192-0.25-0.38-0.63
193 0.25-0.38-0.13 194-0.25 0.38 0.13 195-0.25 0.13 0.38 196
0.25-0.13-0.38
197 0.25 0.63 0.38 198-0.25-0.63-0.38 199 0.38 0.13-0.25 200-0.38-0.13
0.25
201-0.38-0.63-0.25 202 0.38 0.63 0.25 203-0.38-0.25-0.63 204 0.38 0.25
0.63
205-0.38 0.25-0.13 206 0.38-0.25 0.13 207-0.63-0.25-0.38 208 0.63 0.25
0.38
209-0.13 0.25-0.38 210 0.13-0.25 0.38 211 0.63 0.38 0.25
212-0.63-0.38-0.25
213-0.13-0.38 0.25 214 0.13 0.38-0.25 215 0.00 0.38 0.38 216
0.00-0.38-0.38
217 0.38 0.38 0.00 218-0.38-0.38 0.00 219-0.38 0.00-0.38 220 0.38 0.00
0.38
221 0.00 0.00-0.25 222 0.00 0.00 0.25 223-0.25 0.00 0.00 224 0.25 0.00
0.00
225 0.00-0.25 0.00 226 0.00 0.25 0.00 227 0.25 0.25 0.25
228-0.25-0.25-0.25
229 0.50 0.38 0.38 230-0.50-0.38-0.38 231 0.00-0.38 0.13 232 0.00
0.38-0.13
233-0.50-0.13-0.13 234 0.50 0.13 0.13 235 0.00 0.13-0.38 236 0.00-0.13
0.38
237-0.13-0.13-0.50 238 0.13 0.13 0.50 239-0.38 0.13 0.00 240 0.38-0.13
0.00
241 0.13-0.38 0.00 242-0.13 0.38 0.00 243 0.38 0.38 0.50
244-0.38-0.38-0.50
245 0.13 0.00-0.38 246-0.13 0.00 0.38 247-0.38 0.00 0.13 248 0.38
0.00-0.13
249-0.13-0.50-0.13 250 0.13 0.50 0.13 251 0.38 0.50 0.38
252-0.38-0.50-0.38
253 0.50 0.50 0.50 254 0.00-0.50 0.00 255-0.50 0.00 0.00 256 0.00
0.00-0.50
timing point number 80
-cpu time = 4.42 seconds
-real time = 4.43 seconds
timing point number 90
-cpu time = 4.42 seconds
-real time = 4.43 seconds
calculating charge density and VxcLDA
total number of electrons per unit cell = 7.9973
LDA exchange energies for k-point 1
n <VxcLDA>
18 -0.101685E+02 -0.501133E-21
19 -0.106991E+02 0.522411E-19
timing point number 100
-cpu time = 4.44 seconds
-real time = 4.45 seconds
calculating <nk|sigma|nk>
k = 0.000 0.000 0.000
bands n = from 18 to 19
**WARNING: the values of sigc are not linear
0.2516789476538299 5.546362853076127
iband = 18 -0.2724752724170685 -1.084566712379456
-0.3777392506599426 -0.2987249195575714 -0.3299883902072906
2.5753143709152937E-003 -0.4352348744869232 -0.3023608326911926
-0.1413628160953522
**WARNING: the values of sigc are not linear
9.9705556373998192E-002 -1.543532456173067
iband = 19 -0.3774621486663818 -0.4020251333713531
-0.2039460539817810 -0.2085702121257782 -0.2026312202215195
-0.4907193183898926 -0.4483828842639923 -0.4138698577880859
-0.3885370790958405
quasiparticle info [eV] summarised for k = 0.000 0.000 0.000
Band E0 SigX SigC(E0) dSigC/dE Sig(E) <VxcLDA> E-E0
18 29.2920 -2.1949 -8.9794 5.5464 -9.9472 -10.1685 0.2212
19 30.4446 -2.2064 -5.5139 -1.5435 -9.5280 -10.6991 1.1711
timing point number 201
-cpu time = 3100.70 seconds
-real time = 3100.81 seconds
+Overall time at end (sec) : cpu= 3100.7 wall= 3100.8
sigma ended
== END DATASET(S)
==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 6.0696383055E+00 6.0696383055E+00 6.0696383055E+00 Bohr
amu 6.53900000E+01 1.59994000E+01
bdgw4 18 19
diemac 9.00000000E+00
ecut 3.00000000E+01 Hartree
etotal1 -1.5602494426E+02
etotal3 0.0000000000E+00
etotal4 0.0000000000E+00
fcart1 0.0000000000E+00 0.0000000000E+00 1.1829496857E-03
0.0000000000E+00 0.0000000000E+00 1.1829496857E-03
0.0000000000E+00 0.0000000000E+00 -1.1829496857E-03
0.0000000000E+00 0.0000000000E+00 -1.1829496857E-03
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
getden1 0
getden2 -1
getden3 0
getden4 0
geteps1 0
geteps2 0
geteps3 0
geteps4 -1
getkss1 0
getkss2 0
getkss3 -1
getkss4 -2
iscf1 5
iscf2 -2
iscf3 5
iscf4 5
istwfk2 0 0 0 0 0 0 0 0 0 0
0 1 0 0 0 0 0 0 1
istwfk3 2
istwfk4 2
jdtset 1 2 3 4
kpt1 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
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-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
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
kpt2 -3.75000000E-01 1.25000000E-01 -2.50000000E-01
-5.00000000E-01 1.25000000E-01 -3.75000000E-01
-1.25000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 -1.25000000E-01
-1.25000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 1.25000000E-01 -1.25000000E-01
-1.25000000E-01 2.50000000E-01 -1.25000000E-01
-3.75000000E-01 2.50000000E-01 -1.25000000E-01
-3.75000000E-01 2.50000000E-01 -3.75000000E-01
-1.25000000E-01 0.00000000E+00 -1.25000000E-01
-3.75000000E-01 0.00000000E+00 -3.75000000E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 -2.50000000E-01
-5.00000000E-01 0.00000000E+00 -5.00000000E-01
0.00000000E+00 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
-5.00000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 0.00000000E+00
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptgw4 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlen1 2.42785532E+01
kptrlen2 2.00000000E+01
kptrlen3 2.00000000E+01
kptrlen4 2.00000000E+01
kptopt1 1
kptopt2 0
kptopt3 0
kptopt4 0
kptrlatt 4 0 0 0 4 0 0 0 4
P mkmem1 12
P mkmem2 19
P mkmem3 1
P mkmem4 1
natom 4
nband1 19
nband2 150
nband3 150
nband4 150
nbdbuf1 0
nbdbuf2 2
nbdbuf3 0
nbdbuf4 0
ndtset 4
ngfft 30 30 48
ngwpt1 0
ngwpt2 0
ngwpt3 0
ngwpt4 1
nkpt1 12
nkpt2 19
nkpt3 1
nkpt4 1
npweps1 0
npweps2 0
npweps3 300
npweps4 0
npwmat1 0
npwmat2 0
npwmat3 0
npwmat4 300
npwwfn1 0
npwwfn2 0
npwwfn3 300
npwwfn4 300
nstep 30
nsym 12
ntypat 2
occ1 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
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 0
optdriver3 3
optdriver4 4
plasfrq1 0.00000000E+00
plasfrq2 0.00000000E+00
plasfrq3 6.13713745E-01
plasfrq4 0.00000000E+00
prtden1 1
prtden2 0
prtden3 0
prtden4 0
rprim 8.6602540380E-01 -5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.6024000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 186
strten1 4.5272606499E-04 4.5272606656E-04 4.4990245179E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
1 1 0 -1 0 0 0 0 1 -1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 1 0 0 -1 -1 0 0 0 1
0 -1 0 1 1 0 0 0 1 1 1 0 0 -1 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000
toldfe1 1.00000000E-06 Hartree
toldfe2 0.00000000E+00 Hartree
toldfe3 0.00000000E+00 Hartree
toldfe4 0.00000000E+00 Hartree
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-01
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
typat 1 1 2 2
wtk1 0.06250 0.12500 0.12500 0.06250 0.06250 0.06250
0.06250 0.12500 0.12500 0.06250 0.06250 0.06250
wtk2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000
wtk3 1.00000
wtk4 1.00000
xangst1 9.2719977957E-01 1.6059571269E+00 0.0000000000E+00
1.8543995591E+00 0.0000000000E+00 2.5733857002E+00
9.2719977957E-01 1.6059571269E+00 1.9691547378E+00
1.8543995591E+00 0.0000000000E+00 4.5425404380E+00
xangst2 9.2719977957E-01 1.6059571269E+00 0.0000000000E+00
1.8543995591E+00 0.0000000000E+00 2.5733857002E+00
9.2719977957E-01 1.6059571269E+00 1.9691547378E+00
1.8543995591E+00 0.0000000000E+00 4.5425404380E+00
xangst3 9.2719977947E-01 1.6059571271E+00 0.0000000000E+00
1.8543995592E+00 -1.6059572595E-10 2.5733857002E+00
9.2719977947E-01 1.6059571271E+00 1.9691547378E+00
1.8543995592E+00 -1.6059572595E-10 4.5425404380E+00
xangst4 9.2719977947E-01 1.6059571271E+00 0.0000000000E+00
1.8543995592E+00 -1.6059572595E-10 2.5733857002E+00
9.2719977947E-01 1.6059571271E+00 1.9691547378E+00
1.8543995592E+00 -1.6059572595E-10 4.5425404380E+00
xcart1 1.7521536548E+00 3.0348191527E+00 0.0000000000E+00
3.5043073096E+00 0.0000000000E+00 4.8629942104E+00
1.7521536548E+00 3.0348191527E+00 3.7211631698E+00
3.5043073096E+00 0.0000000000E+00 8.5841573801E+00
xcart2 1.7521536548E+00 3.0348191527E+00 0.0000000000E+00
3.5043073096E+00 0.0000000000E+00 4.8629942104E+00
1.7521536548E+00 3.0348191527E+00 3.7211631698E+00
3.5043073096E+00 0.0000000000E+00 8.5841573801E+00
xcart3 1.7521536546E+00 3.0348191531E+00 0.0000000000E+00
3.5043073098E+00 -3.0348194032E-10 4.8629942104E+00
1.7521536546E+00 3.0348191531E+00 3.7211631698E+00
3.5043073098E+00 -3.0348194032E-10 8.5841573801E+00
xcart4 1.7521536546E+00 3.0348191531E+00 0.0000000000E+00
3.5043073098E+00 -3.0348194032E-10 4.8629942104E+00
1.7521536546E+00 3.0348191531E+00 3.7211631698E+00
3.5043073098E+00 -3.0348194032E-10 8.5841573801E+00
xred1 3.3333333333E-01 6.6666666667E-01 0.0000000000E+00
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
3.3333333333E-01 6.6666666667E-01 3.8260000000E-01
6.6666666667E-01 3.3333333333E-01 8.8260000000E-01
xred2 3.3333333333E-01 6.6666666667E-01 0.0000000000E+00
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
3.3333333333E-01 6.6666666667E-01 3.8260000000E-01
6.6666666667E-01 3.3333333333E-01 8.8260000000E-01
xred3 3.3333333330E-01 6.6666666670E-01 0.0000000000E+00
6.6666666670E-01 3.3333333330E-01 5.0000000000E-01
3.3333333330E-01 6.6666666670E-01 3.8260000000E-01
6.6666666670E-01 3.3333333330E-01 8.8260000000E-01
xred4 3.3333333330E-01 6.6666666670E-01 0.0000000000E+00
6.6666666670E-01 3.3333333330E-01 5.0000000000E-01
3.3333333330E-01 6.6666666670E-01 3.8260000000E-01
6.6666666670E-01 3.3333333330E-01 8.8260000000E-01
zcut1 0.00000000E+00
zcut2 0.00000000E+00
zcut3 0.00000000E+00
zcut4 3.67493260E-03
znucl 30.00000 8.00000
================================================================================
Calculation completed.
Delivered 6 WARNINGs and 2 COMMENTs to log file.
Attachment:
ZnO_gw.outA
Description: Binary data
- GW calculation, lvying, 07/09/2003
- Re: [abinit-forum] GW calculation, Valerio Olevano, 07/09/2003
- Re: [abinit-forum] GW calculation, lvying, 07/09/2003
- Re: GW calculation: inversion and non-symmorphyc symmetries, Valerio Olevano, 07/09/2003
- Re: [abinit-forum] Re: GW calculation: inversion and non-symmorphyc symmetries, lvying, 07/10/2003
- Re: GW calculation: inversion and non-symmorphyc symmetries, Valerio Olevano, 07/09/2003
- Re: [abinit-forum] GW calculation, lvying, 07/09/2003
- Re: [abinit-forum] GW calculation, Valerio Olevano, 07/09/2003
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