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Subject: The ABINIT Users Mailing List ( CLOSED )
List archive
- From: Xavier Gonze <gonze@pcpm.ucl.ac.be>
- To: forum@abinit.org
- Subject: Re: [abinit-forum] Allocate error
- Date: Mon, 11 Jun 2007 21:59:18 +0200
Dear Ghada Ameereh,
Well, at least switch to v5.3.4 or some other non-obsolete
version of ABINIT . The problem that you face might have been fixed.
v4.3.4 is more than three years old !
Xavier
On 10 Jun 2007, at 16:54, ghada ameereh wrote:
dear sir
im so sorry for confusing and faster message .
here i will give the input and out put file for my
calculation
--- Anglade Pierre-Matthieu <anglade@gmail.com> wrote:
Hi Ghada,http://www.abinit.org/wws/arc/forum/2007-06/msg00038.html
Your chance to get a fine piece of advice depends on
the quality of your
question. The less elements you give for answering
the less likely it is
that someone can give an accurate answer. The
Netiquette and other texts
about redaction of questions are not just a piece of
text redacted in order
to bother you they are much more a guide to help
beginners give the
important information required.
With the low level of information you provide it is
almost impossible to
answer. One can wonder if you haven't hit the limit
for the size of an array
(which is much lower than the memory limit on most
machine).
regards
PMA
On 6/9/07, ghada ameereh <ghaddosh@yahoo.com> wrote:
the
Dear sir:
by my experience i tried to solve this problem ,i
changed the computer to another one better than
first but i get the same message.so i want your
advise.
thanks
--- Masayoshi Mikami <mmikami@rc.m-kagaku.co.jp>
wrote:
Dear Ghada,
Please, peruse:
http://www.abinit.org/community/?text=bug_report
http://www.abinit.org/community/?text=netiquette
and my post yesterday:
______________________________________________________________________ ______________extent of
Regards,
Masayoshi
On 2007/06/06, at 19:24, ghada ameereh wrote:
Hi
i attend to find DOS for Fe4Si3Ge
but i obtain this message in the log file
"Allocate Error:Allocation of Array with
64915500"
regards
ghada
http://answers.yahoo.com/dir/?link=list&sid=396545433Be a better Heartthrob. Get better relationshipanswers from someone who
knows. Yahoo! Answers - Check it out.
--
Pierre-Matthieu Anglade
______________________________________________________________________ ______________
It's here! Your new message!
Get new email alerts with the free Yahoo! Toolbar.
http://tools.search.yahoo.com/toolbar/features/mail/
<Fe4Si3GeDOS.in>
Version 4.3.4 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 : Sun 3 Jun 2007.
- input file -> ../Fe4Si3GeDOS.in
- output file -> Fe4Si3GeDOSx.out
- root for input files -> Fe4Si3GeDOSxi
- root for output files -> Fe4Si3GeDOSxo
DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic)
====================================================================== ==========
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 3 ixc = 1
lmnmax = 2 lnmax = 2 mband = 40 mffmem = 1
P mgfft = 54 mkmem = 256 mpssoang= 3 mpw = 9977
mqgrid = 1201 natom = 8 nfft = 157464 nkpt = 256
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 1 n1xccc = 2501 ntypat = 3 occopt = 1
For the susceptibility and dielectric matrices, or tddft :
mgfft = 30 nbnd_in_blk= 6 nfft = 27000 npw = 81
====================================================================== ==========
P This job should need less than 1617.692 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 1558.908 Mbytes ; DEN or POT disk file : 1.203 Mbytes.
====================================================================== ==========
DATASET 2 : space group P1 (# 1); Bravais aP (primitive triclinic)
====================================================================== ==========
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -3 ixc = 1
lmnmax = 2 lnmax = 2 mband = 40 mffmem = 1
P mgfft = 54 mkmem = 260 mpssoang= 3 mpw = 9987
mqgrid = 1201 natom = 8 nfft = 157464 nkpt = 260
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 1 n1xccc = 2501 ntypat = 3 occopt = 1
For the susceptibility and dielectric matrices, or tddft :
mgfft = 30 nbnd_in_blk= 6 nfft = 27000 npw = 81
====================================================================== ==========
P This job should need less than 1639.167 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 1584.853 Mbytes ; DEN or POT disk file : 1.203 Mbytes.
====================================================================== ==========
DATASET 3 : space group P1 (# 1); Bravais aP (primitive triclinic)
====================================================================== ==========
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = -3 ixc = 1
lmnmax = 2 lnmax = 2 mband = 40 mffmem = 1
P mgfft = 54 mkmem = 260 mpssoang= 3 mpw = 9987
mqgrid = 1201 natom = 8 nfft = 157464 nkpt = 260
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 1 n1xccc = 2501 ntypat = 3 occopt = 1
For the susceptibility and dielectric matrices, or tddft :
mgfft = 30 nbnd_in_blk= 6 nfft = 27000 npw = 81
====================================================================== ==========
P This job should need less than 1639.167 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 1584.853 Mbytes ; DEN or POT disk file : 1.203 Mbytes.
====================================================================== ==========
DATASET 4 : space group P1 (# 1); Bravais aP (primitive triclinic)
====================================================================== ==========
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = -3 ixc = 1
lmnmax = 2 lnmax = 2 mband = 40 mffmem = 1
P mgfft = 54 mkmem = 260 mpssoang= 3 mpw = 9987
mqgrid = 1201 natom = 8 nfft = 157464 nkpt = 260
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 1 n1xccc = 2501 ntypat = 3 occopt = 1
For the susceptibility and dielectric matrices, or tddft :
mgfft = 30 nbnd_in_blk= 6 nfft = 27000 npw = 81
====================================================================== ==========
P This job should need less than 1639.167 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 1584.853 Mbytes ; DEN or POT disk file : 1.203 Mbytes.
====================================================================== ==========
DATASET 5 : space group P1 (# 1); Bravais aP (primitive triclinic)
====================================================================== ==========
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = -3 ixc = 1
lmnmax = 2 lnmax = 2 mband = 40 mffmem = 1
P mgfft = 54 mkmem = 260 mpssoang= 3 mpw = 9987
mqgrid = 1201 natom = 8 nfft = 157464 nkpt = 260
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 1 n1xccc = 2501 ntypat = 3 occopt = 1
For the susceptibility and dielectric matrices, or tddft :
mgfft = 30 nbnd_in_blk= 6 nfft = 27000 npw = 81
====================================================================== ==========
P This job should need less than 1639.167 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 1584.853 Mbytes ; DEN or POT disk file : 1.203 Mbytes.
====================================================================== ==========
-outvars: echo values of preprocessed input variables --------
acell 8.3806335328E+00 8.3864650876E+00 8.3871745047E+00 Bohr
amu 5.58470000E+01 2.80855000E+01 7.26100000E+01
diemac 1.00000000E+00
diemix 5.00000000E-01
ecut 5.00000000E+01 Hartree
getden1 0
getden2 1
getden3 1
getden4 1
getden5 1
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
iatsph3 1
iatsph4 5
iatsph5 8
iprcel 45
iscf1 3
iscf2 -3
iscf3 -3
iscf4 -3
iscf5 -3
istwfk2 2 0 0 0 3 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 6
0 0 0 7 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
outvar1 : prtvol=0, do not print more k-points.
istwfk3 2 0 0 0 3 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 6
0 0 0 7 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
outvar1 : prtvol=0, do not print more k-points.
istwfk4 2 0 0 0 3 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 6
0 0 0 7 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
outvar1 : prtvol=0, do not print more k-points.
istwfk5 2 0 0 0 3 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 6
0 0 0 7 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
outvar1 : prtvol=0, do not print more k-points.
jdtset 1 2 3 4 5
kpt1 6.25000000E-02 6.25000000E-02 6.25000000E-02
1.87500000E-01 6.25000000E-02 6.25000000E-02
3.12500000E-01 6.25000000E-02 6.25000000E-02
4.37500000E-01 6.25000000E-02 6.25000000E-02
-4.37500000E-01 6.25000000E-02 6.25000000E-02
-3.12500000E-01 6.25000000E-02 6.25000000E-02
-1.87500000E-01 6.25000000E-02 6.25000000E-02
-6.25000000E-02 6.25000000E-02 6.25000000E-02
6.25000000E-02 1.87500000E-01 6.25000000E-02
1.87500000E-01 1.87500000E-01 6.25000000E-02
3.12500000E-01 1.87500000E-01 6.25000000E-02
4.37500000E-01 1.87500000E-01 6.25000000E-02
-4.37500000E-01 1.87500000E-01 6.25000000E-02
-3.12500000E-01 1.87500000E-01 6.25000000E-02
-1.87500000E-01 1.87500000E-01 6.25000000E-02
-6.25000000E-02 1.87500000E-01 6.25000000E-02
6.25000000E-02 3.12500000E-01 6.25000000E-02
1.87500000E-01 3.12500000E-01 6.25000000E-02
3.12500000E-01 3.12500000E-01 6.25000000E-02
4.37500000E-01 3.12500000E-01 6.25000000E-02
-4.37500000E-01 3.12500000E-01 6.25000000E-02
-3.12500000E-01 3.12500000E-01 6.25000000E-02
-1.87500000E-01 3.12500000E-01 6.25000000E-02
-6.25000000E-02 3.12500000E-01 6.25000000E-02
6.25000000E-02 4.37500000E-01 6.25000000E-02
1.87500000E-01 4.37500000E-01 6.25000000E-02
3.12500000E-01 4.37500000E-01 6.25000000E-02
4.37500000E-01 4.37500000E-01 6.25000000E-02
-4.37500000E-01 4.37500000E-01 6.25000000E-02
-3.12500000E-01 4.37500000E-01 6.25000000E-02
-1.87500000E-01 4.37500000E-01 6.25000000E-02
-6.25000000E-02 4.37500000E-01 6.25000000E-02
6.25000000E-02 -4.37500000E-01 6.25000000E-02
1.87500000E-01 -4.37500000E-01 6.25000000E-02
3.12500000E-01 -4.37500000E-01 6.25000000E-02
4.37500000E-01 -4.37500000E-01 6.25000000E-02
-4.37500000E-01 -4.37500000E-01 6.25000000E-02
-3.12500000E-01 -4.37500000E-01 6.25000000E-02
-1.87500000E-01 -4.37500000E-01 6.25000000E-02
-6.25000000E-02 -4.37500000E-01 6.25000000E-02
6.25000000E-02 -3.12500000E-01 6.25000000E-02
1.87500000E-01 -3.12500000E-01 6.25000000E-02
3.12500000E-01 -3.12500000E-01 6.25000000E-02
4.37500000E-01 -3.12500000E-01 6.25000000E-02
-4.37500000E-01 -3.12500000E-01 6.25000000E-02
-3.12500000E-01 -3.12500000E-01 6.25000000E-02
-1.87500000E-01 -3.12500000E-01 6.25000000E-02
-6.25000000E-02 -3.12500000E-01 6.25000000E-02
6.25000000E-02 -1.87500000E-01 6.25000000E-02
1.87500000E-01 -1.87500000E-01 6.25000000E-02
outvar1 : prtvol=0, do not print more k-points.
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.25000000E-01 0.00000000E+00
1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.25000000E-01 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
1.25000000E-01 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-1.25000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 3.75000000E-01 0.00000000E+00
1.25000000E-01 3.75000000E-01 0.00000000E+00
2.50000000E-01 3.75000000E-01 0.00000000E+00
3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-1.25000000E-01 3.75000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.25000000E-01 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
3.75000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.25000000E-01
1.25000000E-01 0.00000000E+00 1.25000000E-01
2.50000000E-01 0.00000000E+00 1.25000000E-01
3.75000000E-01 0.00000000E+00 1.25000000E-01
5.00000000E-01 0.00000000E+00 1.25000000E-01
-3.75000000E-01 0.00000000E+00 1.25000000E-01
-2.50000000E-01 0.00000000E+00 1.25000000E-01
-1.25000000E-01 0.00000000E+00 1.25000000E-01
0.00000000E+00 1.25000000E-01 1.25000000E-01
1.25000000E-01 1.25000000E-01 1.25000000E-01
2.50000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
5.00000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-2.50000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
outvar1 : prtvol=0, do not print more k-points.
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.25000000E-01 0.00000000E+00
1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.25000000E-01 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
1.25000000E-01 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-1.25000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 3.75000000E-01 0.00000000E+00
1.25000000E-01 3.75000000E-01 0.00000000E+00
2.50000000E-01 3.75000000E-01 0.00000000E+00
3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-1.25000000E-01 3.75000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.25000000E-01 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
3.75000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.25000000E-01
1.25000000E-01 0.00000000E+00 1.25000000E-01
2.50000000E-01 0.00000000E+00 1.25000000E-01
3.75000000E-01 0.00000000E+00 1.25000000E-01
5.00000000E-01 0.00000000E+00 1.25000000E-01
-3.75000000E-01 0.00000000E+00 1.25000000E-01
-2.50000000E-01 0.00000000E+00 1.25000000E-01
-1.25000000E-01 0.00000000E+00 1.25000000E-01
0.00000000E+00 1.25000000E-01 1.25000000E-01
1.25000000E-01 1.25000000E-01 1.25000000E-01
2.50000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
5.00000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-2.50000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
outvar1 : prtvol=0, do not print more k-points.
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.25000000E-01 0.00000000E+00
1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.25000000E-01 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
1.25000000E-01 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-1.25000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 3.75000000E-01 0.00000000E+00
1.25000000E-01 3.75000000E-01 0.00000000E+00
2.50000000E-01 3.75000000E-01 0.00000000E+00
3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-1.25000000E-01 3.75000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.25000000E-01 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
3.75000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.25000000E-01
1.25000000E-01 0.00000000E+00 1.25000000E-01
2.50000000E-01 0.00000000E+00 1.25000000E-01
3.75000000E-01 0.00000000E+00 1.25000000E-01
5.00000000E-01 0.00000000E+00 1.25000000E-01
-3.75000000E-01 0.00000000E+00 1.25000000E-01
-2.50000000E-01 0.00000000E+00 1.25000000E-01
-1.25000000E-01 0.00000000E+00 1.25000000E-01
0.00000000E+00 1.25000000E-01 1.25000000E-01
1.25000000E-01 1.25000000E-01 1.25000000E-01
2.50000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
5.00000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-2.50000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
outvar1 : prtvol=0, do not print more k-points.
kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.25000000E-01 0.00000000E+00
1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.25000000E-01 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
1.25000000E-01 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-1.25000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 3.75000000E-01 0.00000000E+00
1.25000000E-01 3.75000000E-01 0.00000000E+00
2.50000000E-01 3.75000000E-01 0.00000000E+00
3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-1.25000000E-01 3.75000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.25000000E-01 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
3.75000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.25000000E-01
1.25000000E-01 0.00000000E+00 1.25000000E-01
2.50000000E-01 0.00000000E+00 1.25000000E-01
3.75000000E-01 0.00000000E+00 1.25000000E-01
5.00000000E-01 0.00000000E+00 1.25000000E-01
-3.75000000E-01 0.00000000E+00 1.25000000E-01
-2.50000000E-01 0.00000000E+00 1.25000000E-01
-1.25000000E-01 0.00000000E+00 1.25000000E-01
0.00000000E+00 1.25000000E-01 1.25000000E-01
1.25000000E-01 1.25000000E-01 1.25000000E-01
2.50000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
5.00000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-2.50000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
outvar1 : prtvol=0, do not print more k-points.
kptrlen 6.70450683E+01
kptopt 1
kptrlatt 8 0 0 0 8 0 0 0 8
P mkmem1 256
P mkmem2 260
P mkmem3 260
P mkmem4 260
P mkmem5 260
natom 8
natsph3 1
natsph4 1
natsph5 1
nband1 40
nband2 40
nband3 40
nband4 40
nband5 40
nbdbuf1 0
nbdbuf2 2
nbdbuf3 2
nbdbuf4 2
nbdbuf5 2
ndtset 5
ngfft 54 54 54
nkpt1 256
nkpt2 260
nkpt3 260
nkpt4 260
nkpt5 260
nstep 1000
nsym 1
ntypat 3
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
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
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 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
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
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
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
occ5 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
prtden1 1
prtden2 0
prtden3 0
prtden4 0
prtden5 0
prtdos1 0
prtdos2 2
prtdos3 3
prtdos4 3
prtdos5 3
ratsph1 2.00000000E+00 Bohr
ratsph2 2.00000000E+00 Bohr
ratsph3 2.70000000E+00 Bohr
ratsph4 3.22000000E+00 Bohr
ratsph5 3.35200000E+00 Bohr
shiftk1 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk2 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk3 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk4 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk5 0.00000000E+00 0.00000000E+00 0.00000000E+00
spgroup 1
tolwfr 1.00000000E-14
typat 1 1 1 1 2 2 2 3
wtk1 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391
outvar1 : prtvol=0, do not print more k-points.
wtk2 0.00195 0.00391 0.00391 0.00391 0.00195 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00195
0.00391 0.00391 0.00391 0.00195 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391
outvar1 : prtvol=0, do not print more k-points.
wtk3 0.00195 0.00391 0.00391 0.00391 0.00195 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00195
0.00391 0.00391 0.00391 0.00195 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391
outvar1 : prtvol=0, do not print more k-points.
wtk4 0.00195 0.00391 0.00391 0.00391 0.00195 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00195
0.00391 0.00391 0.00391 0.00195 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391
outvar1 : prtvol=0, do not print more k-points.
wtk5 0.00195 0.00391 0.00391 0.00391 0.00195 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00195
0.00391 0.00391 0.00391 0.00195 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391
outvar1 : prtvol=0, do not print more k-points.
xangst 1.6146708514E+00 1.6155846900E+00 1.6178432912E+00
-1.6211691786E+00 3.8360098547E+00 6.0084638262E-01
5.9508429146E-01 -1.6200372148E+00 3.8361364035E+00
3.8185024842E+00 6.1089601874E-01 -1.6082012074E+00
-1.5177914030E+00 -1.5167781785E+00 -1.4994835947E+00
1.5087319130E+00 7.1654292824E-01 3.7331505457E+00
3.7132646073E+00 1.5118448385E+00 7.0131639356E-01
6.9798667730E-01 3.7327374676E+00 1.5159251963E+00
xcart 3.0512857056E+00 3.0530126102E+00 3.0572807479E+00
-3.0635657643E+00 7.2490080724E+00 1.1354351117E+00
1.1245463375E+00 -3.0614266628E+00 7.2492472150E+00
7.2159239368E+00 1.1544261717E+00 -3.0390598502E+00
-2.8682100801E+00 -2.8662953632E+00 -2.8336133363E+00
2.8510901251E+00 1.3540698976E+00 7.0546321481E+00
7.0170531706E+00 2.8569727017E+00 1.3252959171E+00
1.3190036652E+00 7.0538515436E+00 2.8646834605E+00
xred 3.6408771409E-01 3.6404046023E-01 3.6451855702E-01
-3.6555300412E-01 8.6436990993E-01 1.3537754712E-01
1.3418392930E-01 -3.6504374976E-01 8.6432531133E-01
8.6102368139E-01 1.3765348805E-01 -3.6234608550E-01
-3.4224263224E-01 -3.4177634239E-01 -3.3785076663E-01
3.4019983262E-01 1.6145895600E-01 8.4112142225E-01
8.3729388036E-01 3.4066471056E-01 1.5801458719E-01
1.5738710684E-01 8.4109949423E-01 3.4155524711E-01
znucl 26.00000 14.00000 32.00000
====================================================================== ==========
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
====================================================================== ==========
== DATASET 1 ==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 8.3806335 0.0000000 0.0000000 G(1)= 0.1193227 0.0000000 0.0000000
R(2)= 0.0000000 8.3864651 0.0000000 G(2)= 0.0000000 0.1192398 0.0000000
R(3)= 0.0000000 0.0000000 8.3871745 G(3)= 0.0000000 0.0000000 0.1192297
Unit cell volume ucvol= 5.8948325E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 54 54 54
ecut(hartree)= 50.000 => boxcut(ratio)= 2.02268
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is ../../Psps_for_tests/26fe.pspnc
- pspatm: opening atomic psp file ../../Psps_for_tests/26fe.pspnc
Troullier-Martins psp for element Fe Thu Oct 27 17:35:05 EDT 1994
26.00000 8.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.333 10.868 0 2.2918558 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.213 4.197 1 2.8345121 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 18.664 23.972 1 2.2918558 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.56404770202776 2.06158206779471 6.88331421535388 rchrg,fchrg,qchrg
pspatm: epsatm= 62.03296659
--- l ekb(1:nproj) -->
1 1.561134
2 -8.115829
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is ../../Psps_for_tests/14si.pspnc
- pspatm: opening atomic psp file ../../Psps_for_tests/14si.pspnc
Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
14.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg
pspatm: epsatm= 1.43386982
--- l ekb(1:nproj) -->
0 3.287949
1 1.849886
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is ../../Psps_for_tests/32ge.Pspnc
- pspatm: opening atomic psp file ../../Psps_for_tests/32ge.Pspnc
Troullier-Martins psp for element Ge Thu Oct 27 17:36:58 EDT 1994
32.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 7.185 16.891 1 1.9822350 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.741 8.661 0 1.9822350 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.25844779088698 0.25781725564489 2.59172626959347 rchrg,fchrg,qchrg
pspatm: epsatm= 27.74547559
--- l ekb(1:nproj) -->
0 7.022278
pspatm: atomic psp has been read and splines computed
1.34485897E+04 ecore*ucvol (ha*bohr**3)
---------------------------------------------------------------------- ----------
P newkpt: treating 40 bands with npw= 9931 for ikpt= 1
P newkpt: treating 40 bands with npw= 9962 for ikpt= 2
P newkpt: treating 40 bands with npw= 9973 for ikpt= 3
P newkpt: treating 40 bands with npw= 9970 for ikpt= 4
P newkpt: treating 40 bands with npw= 9970 for ikpt= 5
P newkpt: treating 40 bands with npw= 9973 for ikpt= 6
P newkpt: treating 40 bands with npw= 9962 for ikpt= 7
P newkpt: treating 40 bands with npw= 9931 for ikpt= 8
P newkpt: treating 40 bands with npw= 9962 for ikpt= 9
P newkpt: treating 40 bands with npw= 9954 for ikpt= 10
P newkpt: treating 40 bands with npw= 9957 for ikpt= 11
P newkpt: treating 40 bands with npw= 9970 for ikpt= 12
P newkpt: treating 40 bands with npw= 9970 for ikpt= 13
P newkpt: treating 40 bands with npw= 9957 for ikpt= 14
P newkpt: treating 40 bands with npw= 9954 for ikpt= 15
P newkpt: treating 40 bands with npw= 9962 for ikpt= 16
P newkpt: treating 40 bands with npw= 9977 for ikpt= 17
P newkpt: treating 40 bands with npw= 9956 for ikpt= 18
P newkpt: treating 40 bands with npw= 9966 for ikpt= 19
P newkpt: treating 40 bands with npw= 9957 for ikpt= 20
P newkpt: treating 40 bands with npw= 9957 for ikpt= 21
P newkpt: treating 40 bands with npw= 9966 for ikpt= 22
P newkpt: treating 40 bands with npw= 9956 for ikpt= 23
P newkpt: treating 40 bands with npw= 9977 for ikpt= 24
P newkpt: treating 40 bands with npw= 9969 for ikpt= 25
P newkpt: treating 40 bands with npw= 9968 for ikpt= 26
P newkpt: treating 40 bands with npw= 9955 for ikpt= 27
P newkpt: treating 40 bands with npw= 9956 for ikpt= 28
P newkpt: treating 40 bands with npw= 9956 for ikpt= 29
P newkpt: treating 40 bands with npw= 9955 for ikpt= 30
P newkpt: treating 40 bands with npw= 9968 for ikpt= 31
P newkpt: treating 40 bands with npw= 9969 for ikpt= 32
P newkpt: treating 40 bands with npw= 9969 for ikpt= 33
P newkpt: treating 40 bands with npw= 9968 for ikpt= 34
P newkpt: treating 40 bands with npw= 9955 for ikpt= 35
P newkpt: treating 40 bands with npw= 9956 for ikpt= 36
P newkpt: treating 40 bands with npw= 9956 for ikpt= 37
P newkpt: treating 40 bands with npw= 9955 for ikpt= 38
P newkpt: treating 40 bands with npw= 9968 for ikpt= 39
P newkpt: treating 40 bands with npw= 9969 for ikpt= 40
P newkpt: treating 40 bands with npw= 9977 for ikpt= 41
P newkpt: treating 40 bands with npw= 9956 for ikpt= 42
P newkpt: treating 40 bands with npw= 9966 for ikpt= 43
P newkpt: treating 40 bands with npw= 9957 for ikpt= 44
P newkpt: treating 40 bands with npw= 9957 for ikpt= 45
P newkpt: treating 40 bands with npw= 9966 for ikpt= 46
P newkpt: treating 40 bands with npw= 9956 for ikpt= 47
P newkpt: treating 40 bands with npw= 9977 for ikpt= 48
P newkpt: treating 40 bands with npw= 9962 for ikpt= 49
P newkpt: treating 40 bands with npw= 9954 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
setup2: Arith. and geom. avg. npw (full set) are 9955.172 9955.165
====================================================================== ==========
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -103.36041383121 -1.034E+02 6.458E-01 7.030E+04 5.439E-01 5.439E-01
ETOT 2 -117.86720452101 -1.451E+01 5.702E-02 3.101E+03 4.780E-01 6.637E-02
ETOT 3 -116.31083467429 1.556E+00 1.422E-02 1.631E+04 2.789E-01 2.182E-01
ETOT 4 -118.22711013119 -1.916E+00 1.232E-02 1.878E+03 3.022E-01 8.392E-02
ETOT 5 -118.42310641023 -1.960E-01 8.655E-03 2.986E+02 1.084E-01 2.443E-02
ETOT 6 -118.46143989930 -3.833E-02 5.297E-03 2.772E+01 2.741E-02 5.858E-03
ETOT 7 -118.46276783738 -1.328E-03 4.204E-03 2.728E+01 7.294E-03 6.381E-03
ETOT 8 -118.46644955462 -3.682E-03 6.135E-03 4.570E+00 5.070E-03 2.994E-03
ETOT 9 -118.46655286570 -1.033E-04 1.999E-03 5.791E+00 3.139E-03 2.837E-03
ETOT 10 -118.46729582624 -7.430E-04 1.687E-03 5.482E-01 2.677E-03 1.431E-03
ETOT 11 -118.46726335972 3.247E-05 5.777E-04 9.143E-01 8.754E-04 1.113E-03
ETOT 12 -118.46736604711 -1.027E-04 6.132E-04 2.058E-01 6.262E-04 8.077E-04
ETOT 13 -118.46736674884 -7.017E-07 3.248E-04 2.284E-01 3.857E-04 7.425E-04
ETOT 14 -118.46739375461 -2.701E-05 2.634E-04 2.742E-02 4.349E-04 5.452E-04
ETOT 15 -118.46739109513 2.659E-06 2.673E-04 4.827E-02 1.308E-04 4.624E-04
ETOT 16 -118.46739524734 -4.152E-06 1.950E-04 1.659E-02 9.871E-05 5.008E-04
ETOT 17 -118.46739594772 -7.004E-07 2.038E-04 1.095E-02 5.827E-05 4.725E-04
ETOT 18 -118.46739713961 -1.192E-06 1.514E-04 1.743E-03 8.424E-05 5.139E-04
ETOT 19 -118.46739701967 1.199E-07 1.464E-04 2.660E-03 2.107E-05 5.014E-04
ETOT 20 -118.46739719588 -1.762E-07 1.134E-04 1.247E-03 1.491E-05 5.091E-04
ETOT 21 -118.46739733199 -1.361E-07 1.007E-04 1.221E-04 1.179E-05 5.091E-04
ETOT 22 -118.46739734460 -1.260E-08 8.196E-05 3.061E-05 1.366E-05 5.170E-04
ETOT 23 -118.46739734596 -1.367E-09 6.724E-05 1.872E-05 2.850E-06 5.163E-04
ETOT 24 -118.46739734797 -2.010E-09 5.713E-05 2.047E-06 1.242E-06 5.171E-04
ETOT 25 -118.46739734821 -2.350E-10 4.398E-05 4.449E-08 1.966E-06 5.174E-04
ETOT 26 -118.46739734821 -2.029E-12 3.825E-05 4.026E-08 5.170E-07 5.174E-04
ETOT 27 -118.46739734821 -2.069E-12 2.838E-05 2.823E-08 3.427E-07 5.174E-04
ETOT 28 -118.46739734821 -6.528E-13 2.450E-05 1.496E-08 2.481E-07 5.174E-04
ETOT 29 -118.46739734821 -2.336E-13 1.815E-05 9.759E-09 2.282E-08 5.174E-04
ETOT 30 -118.46739734822 -2.227E-12 1.511E-05 1.177E-09 4.365E-08 5.175E-04
ETOT 31 -118.46739734822 6.031E-13 1.155E-05 3.831E-10 3.372E-08 5.175E-04
ETOT 32 -118.46739734822 -5.356E-13 9.191E-06 8.721E-11 1.409E-08 5.175E-04
ETOT 33 -118.46739734822 1.270E-13 7.317E-06 6.660E-11 7.849E-09 5.175E-04
ETOT 34 -118.46739734822 -1.776E-14 6.159E-06 8.024E-12 7.284E-09 5.175E-04
ETOT 35 -118.46739734822 -7.159E-13 4.626E-06 6.400E-12 5.020E-09 5.175E-04
ETOT 36 -118.46739734822 4.663E-13 4.904E-06 1.041E-12 2.584E-09 5.175E-04
ETOT 37 -118.46739734822 1.439E-13 2.920E-06 1.397E-12 6.557E-10 5.175E-04
ETOT 38 -118.46739734821 1.301E-12 3.900E-06 4.702E-13 7.612E-10 5.175E-04
ETOT 39 -118.46739734822 -9.086E-13 1.841E-06 1.149E-13 1.544E-09 5.175E-04
ETOT 40 -118.46739734821 3.073E-13 3.097E-06 1.630E-14 3.817E-10 5.175E-04
ETOT 41 -118.46739734821 2.141E-13 1.261E-06 2.087E-14 6.108E-11 5.175E-04
ETOT 42 -118.46739734822 -8.802E-13 2.457E-06 8.661E-15 4.809E-11 5.175E-04
ETOT 43 -118.46739734822 3.908E-13 9.981E-07 2.580E-17 3.069E-10 5.175E-04
ETOT 44 -118.46739734822 -1.004E-13 1.948E-06 2.263E-17 1.787E-11 5.175E-04
ETOT 45 -118.46739734821 7.061E-13 7.898E-07 5.788E-18 3.490E-12 5.175E-04
ETOT 46 -118.46739734822 -1.118E-12 1.543E-06 2.072E-18 2.077E-12 5.175E-04
ETOT 47 -118.46739734822 -1.483E-13 6.247E-07 1.910E-18 1.529E-12 5.175E-04
ETOT 48 -118.46739734822 4.183E-13 1.222E-06 1.319E-18 3.932E-13 5.175E-04
ETOT 49 -118.46739734822 -1.170E-12 4.939E-07 3.396E-19 9.127E-13 5.175E-04
ETOT 50 -118.46739734822 3.890E-13 9.676E-07 1.881E-19 3.599E-13 5.175E-04
ETOT 51 -118.46739734822 -7.994E-15 3.904E-07 6.909E-20 2.643E-13 5.175E-04
ETOT 52 -118.46739734822 -2.114E-13 7.657E-07 3.316E-20 2.364E-13 5.175E-04
ETOT 53 -118.46739734822 3.482E-13 3.085E-07 1.479E-20 1.624E-13 5.175E-04
ETOT 54 -118.46739734822 2.949E-13 6.058E-07 1.098E-20 1.636E-13 5.175E-04
ETOT 55 -118.46739734822 1.554E-13 2.437E-07 1.145E-20 8.196E-14 5.175E-04
ETOT 56 -118.46739734822 -1.927E-13 4.792E-07 1.308E-20 1.459E-13 5.175E-04
ETOT 57 -118.46739734822 -2.611E-13 1.926E-07 1.214E-20 7.262E-14 5.175E-04
ETOT 58 -118.46739734822 -1.723E-13 3.790E-07 6.154E-21 2.081E-13 5.175E-04
ETOT 59 -118.46739734822 -4.441E-15 1.521E-07 3.342E-21 1.259E-13 5.175E-04
ETOT 60 -118.46739734822 -3.322E-13 2.997E-07 8.632E-22 1.913E-13 5.175E-04
ETOT 61 -118.46739734822 9.059E-14 1.202E-07 2.055E-22 1.169E-13 5.175E-04
ETOT 62 -118.46739734822 1.954E-14 2.370E-07 3.410E-22 9.170E-14 5.175E-04
ETOT 63 -118.46739734822 6.217E-14 9.491E-08 5.408E-22 5.111E-14 5.175E-04
ETOT 64 -118.46739734822 5.773E-14 1.874E-07 1.236E-21 8.427E-14 5.175E-04
ETOT 65 -118.46739734822 -1.510E-13 7.497E-08 1.441E-21 3.581E-14 5.175E-04
ETOT 66 -118.46739734822 4.210E-13 1.482E-07 2.966E-21 1.798E-13 5.175E-04
ETOT 67 -118.46739734822 -3.437E-13 5.921E-08 1.766E-21 1.208E-13 5.175E-04
ETOT 68 -118.46739734822 6.040E-14 1.171E-07 1.337E-21 9.304E-14 5.175E-04
ETOT 69 -118.46739734822 3.455E-13 4.677E-08 3.521E-22 2.414E-13 5.175E-04
ETOT 70 -118.46739734822 -8.793E-14 9.260E-08 1.887E-22 7.917E-14 5.175E-04
ETOT 71 -118.46739734822 2.744E-13 3.694E-08 9.839E-23 5.479E-14 5.175E-04
ETOT 72 -118.46739734822 9.948E-14 7.320E-08 5.747E-23 7.122E-14 5.175E-04
ETOT 73 -118.46739734822 -2.682E-13 2.918E-08 1.779E-23 6.465E-14 5.175E-04
ETOT 74 -118.46739734822 -1.217E-13 5.786E-08 6.774E-23 4.381E-14 5.175E-04
ETOT 75 -118.46739734822 -6.484E-14 2.305E-08 1.074E-22 2.725E-14 5.175E-04
ETOT 76 -118.46739734822 2.798E-13 4.573E-08 3.532E-22 3.651E-14 5.175E-04
ETOT 77 -118.46739734822 -1.785E-13 1.821E-08 2.301E-22 3.935E-14 5.175E-04
ETOT 78 -118.46739734822 2.913E-13 3.615E-08 3.607E-23 9.481E-14 5.175E-04
ETOT 79 -118.46739734822 -7.372E-14 1.438E-08 3.207E-23 2.747E-14 5.175E-04
ETOT 80 -118.46739734822 8.615E-14 2.857E-08 6.405E-23 3.259E-14 5.175E-04
ETOT 81 -118.46739734822 -1.403E-13 1.136E-08 2.333E-22 1.403E-14 5.175E-04
ETOT 82 -118.46739734822 1.963E-13 2.258E-08 8.199E-23 4.794E-14 5.175E-04
ETOT 83 -118.46739734822 -1.465E-13 8.976E-09 6.463E-24 5.596E-14 5.175E-04
ETOT 84 -118.46739734822 6.217E-14 1.785E-08 2.010E-23 2.112E-14 5.175E-04
ETOT 85 -118.46739734822 -7.727E-14 7.091E-09 2.157E-23 1.634E-14 5.175E-04
ETOT 86 -118.46739734822 -7.816E-14 1.411E-08 6.445E-23 1.727E-14 5.175E-04
ETOT 87 -118.46739734822 7.638E-14 5.602E-09 6.459E-23 1.542E-14 5.175E-04
ETOT 88 -118.46739734822 -1.386E-13 1.115E-08 1.035E-22 1.682E-14 5.175E-04
ETOT 89 -118.46739734822 7.105E-15 4.426E-09 1.239E-22 1.513E-14 5.175E-04
ETOT 90 -118.46739734822 1.226E-13 8.811E-09 1.433E-22 2.021E-14 5.175E-04
ETOT 91 -118.46739734822 4.885E-14 3.497E-09 9.365E-23 2.632E-14 5.175E-04
ETOT 92 -118.46739734822 7.905E-14 6.964E-09 8.056E-24 5.144E-14 5.175E-04
ETOT 93 -118.46739734822 6.040E-14 2.763E-09 3.972E-24 1.303E-14 5.175E-04
ETOT 94 -118.46739734822 -6.484E-14 5.504E-09 6.620E-24 1.737E-14 5.175E-04
ETOT 95 -118.46739734822 8.971E-14 2.183E-09 1.685E-23 7.599E-15 5.175E-04
ETOT 96 -118.46739734822 -1.519E-13 4.350E-09 1.648E-23 1.635E-14 5.175E-04
ETOT 97 -118.46739734822 -4.974E-14 1.724E-09 1.515E-23 8.043E-15 5.175E-04
ETOT 98 -118.46739734822 5.596E-14 3.437E-09 1.061E-23 1.083E-14 5.175E-04
ETOT 99 -118.46739734822 8.527E-14 1.363E-09 2.993E-24 1.227E-14 5.175E-04
ETOT100 -118.46739734822 -6.928E-14 2.716E-09 3.538E-24 1.295E-14 5.175E-04
ETOT101 -118.46739734822 4.086E-14 1.077E-09 6.976E-24 5.841E-15 5.175E-04
ETOT102 -118.46739734822 2.309E-14 2.147E-09 8.888E-24 9.196E-15 5.175E-04
ETOT103 -118.46739734822 -1.670E-13 8.506E-10 2.757E-23 5.850E-15 5.175E-04
ETOT104 -118.46739734822 2.061E-13 1.697E-09 8.176E-24 1.684E-14 5.175E-04
ETOT105 -118.46739734822 -1.430E-13 6.721E-10 1.134E-24 1.414E-14 5.175E-04
ETOT106 -118.46739734822 -5.507E-14 1.341E-09 1.882E-24 6.576E-15 5.175E-04
ETOT107 -118.46739734822 -2.842E-14 5.311E-10 2.531E-24 3.479E-15 5.175E-04
ETOT108 -118.46739734822 6.040E-14 1.059E-09 4.776E-24 7.572E-15 5.175E-04
ETOT109 -118.46739734822 -8.082E-14 4.197E-10 6.083E-24 4.132E-15 5.175E-04
ETOT110 -118.46739734822 -8.171E-14 8.372E-10 7.567E-24 5.418E-15 5.175E-04
ETOT111 -118.46739734822 1.048E-13 3.316E-10 8.010E-24 3.843E-15 5.175E-04
ETOT112 -118.46739734822 6.395E-14 6.616E-10 6.910E-24 5.426E-15 5.175E-04
ETOT113 -118.46739734822 3.553E-15 2.620E-10 3.501E-24 5.790E-15 5.175E-04
ETOT114 -118.46739734822 3.642E-14 5.228E-10 8.100E-25 8.049E-15 5.175E-04
ETOT115 -118.46739734822 -1.483E-13 2.071E-10 6.270E-25 3.182E-15 5.175E-04
ETOT116 -118.46739734822 1.004E-13 4.135E-10 1.107E-24 4.705E-15 5.175E-04
ETOT117 -118.46739734822 -5.329E-15 1.636E-10 1.616E-24 2.480E-15 5.175E-04
ETOT118 -118.46739734822 -3.642E-14 3.272E-10 1.843E-24 3.173E-15 5.175E-04
ETOT119 -118.46739734822 7.194E-14 1.293E-10 2.286E-24 2.759E-15 5.175E-04
ETOT120 -118.46739734822 1.865E-14 2.589E-10 2.312E-24 3.896E-15 5.175E-04
ETOT121 -118.46739734822 -5.418E-14 1.022E-10 2.082E-24 2.984E-15 5.175E-04
ETOT122 -118.46739734822 7.372E-14 2.048E-10 1.771E-24 3.337E-15 5.175E-04
ETOT123 -118.46739734822 9.770E-15 8.074E-11 1.378E-24 3.237E-15 5.175E-04
ETOT124 -118.46739734822 -1.039E-13 1.620E-10 9.389E-25 3.169E-15 5.175E-04
ETOT125 -118.46739734822 7.905E-14 6.380E-11 9.617E-25 2.172E-15 5.175E-04
ETOT126 -118.46739734822 -2.665E-15 1.282E-10 9.318E-25 2.614E-15 5.175E-04
ETOT127 -118.46739734822 -4.174E-14 5.042E-11 8.800E-25 1.850E-15 5.175E-04
ETOT128 -118.46739734822 -8.793E-14 1.014E-10 8.679E-25 3.333E-15 5.175E-04
ETOT129 -118.46739734822 1.776E-14 3.984E-11 7.251E-25 1.654E-15 5.175E-04
ETOT130 -118.46739734822 8.171E-14 8.026E-11 6.635E-25 3.461E-15 5.175E-04
ETOT131 -118.46739734822 -5.862E-14 3.149E-11 5.691E-25 2.608E-15 5.175E-04
ETOT132 -118.46739734822 4.707E-14 6.350E-11 5.914E-25 2.468E-15 5.175E-04
ETOT133 -118.46739734822 2.931E-14 2.488E-11 4.817E-25 1.585E-15 5.175E-04
ETOT134 -118.46739734822 -2.665E-15 5.024E-11 4.877E-25 2.748E-15 5.175E-04
ETOT135 -118.46739734822 6.217E-14 1.966E-11 3.846E-25 1.503E-15 5.175E-04
ETOT136 -118.46739734822 -3.819E-14 3.975E-11 3.691E-25 2.084E-15 5.175E-04
ETOT137 -118.46739734822 -5.418E-14 1.554E-11 3.354E-25 2.577E-15 5.175E-04
ETOT138 -118.46739734822 7.283E-14 3.145E-11 3.493E-25 2.170E-15 5.175E-04
ETOT139 -118.46739734822 4.174E-14 1.228E-11 2.743E-25 1.636E-15 5.175E-04
ETOT140 -118.46739734822 -1.270E-13 2.488E-11 2.684E-25 2.207E-15 5.175E-04
ETOT141 -118.46739734822 -3.819E-14 9.705E-12 2.189E-25 1.591E-15 5.175E-04
ETOT142 -118.46739734822 1.910E-13 1.969E-11 2.243E-25 1.533E-15 5.175E-04
ETOT143 -118.46739734822 -6.839E-14 7.670E-12 1.830E-25 1.722E-15 5.175E-04
ETOT144 -118.46739734822 3.553E-15 1.558E-11 1.732E-25 2.767E-15 5.175E-04
ETOT145 -118.46739734822 -4.441E-15 6.061E-12 1.429E-25 1.959E-15 5.175E-04
ETOT146 -118.46739734822 2.665E-14 1.233E-11 1.404E-25 2.803E-15 5.175E-04
ETOT147 -118.46739734822 -7.105E-14 4.790E-12 1.242E-25 1.608E-15 5.175E-04
ETOT148 -118.46739734822 -3.286E-14 9.752E-12 1.298E-25 1.810E-15 5.175E-04
ETOT149 -118.46739734822 -4.441E-15 3.785E-12 1.054E-25 1.673E-15 5.175E-04
ETOT150 -118.46739734822 5.240E-14 7.716E-12 1.328E-25 1.839E-15 5.175E-04
ETOT151 -118.46739734822 -1.608E-13 2.992E-12 9.447E-26 2.234E-15 5.175E-04
ETOT152 -118.46739734822 1.377E-13 6.105E-12 8.692E-26 2.000E-15 5.175E-04
ETOT153 -118.46739734822 2.576E-14 2.364E-12 7.259E-26 1.415E-15 5.175E-04
ETOT154 -118.46739734822 -7.461E-14 4.830E-12 7.451E-26 1.912E-15 5.175E-04
ETOT155 -118.46739734822 1.306E-13 1.868E-12 6.023E-26 2.576E-15 5.175E-04
ETOT156 -118.46739734822 -6.661E-14 3.822E-12 5.631E-26 1.728E-15 5.175E-04
ETOT157 -118.46739734822 -3.286E-14 1.477E-12 5.043E-26 1.517E-15 5.175E-04
ETOT158 -118.46739734822 -1.776E-15 3.024E-12 5.573E-26 2.073E-15 5.175E-04
ETOT159 -118.46739734822 -2.043E-14 1.167E-12 4.878E-26 1.408E-15 5.175E-04
ETOT160 -118.46739734822 -2.576E-14 2.392E-12 6.706E-26 1.953E-15 5.175E-04
ETOT161 -118.46739734822 -1.030E-13 9.222E-13 3.883E-26 1.720E-15 5.175E-04
ETOT162 -118.46739734822 1.110E-13 1.893E-12 3.827E-26 2.498E-15 5.175E-04
ETOT163 -118.46739734822 -4.441E-15 7.288E-13 3.617E-26 2.579E-15 5.175E-04
ETOT164 -118.46739734822 3.020E-14 1.498E-12 5.751E-26 2.450E-15 5.175E-04
ETOT165 -118.46739734822 -1.332E-14 5.760E-13 4.722E-26 2.043E-15 5.175E-04
ETOT166 -118.46739734822 -1.332E-14 1.185E-12 3.367E-26 1.847E-15 5.175E-04
ETOT167 -118.46739734822 2.665E-15 4.552E-13 3.162E-26 1.395E-15 5.175E-04
ETOT168 -118.46739734822 2.576E-14 9.375E-13 4.785E-26 1.694E-15 5.175E-04
ETOT169 -118.46739734822 -3.375E-14 3.597E-13 3.634E-26 1.387E-15 5.175E-04
ETOT170 -118.46739734822 -4.796E-14 7.418E-13 5.409E-26 1.415E-15 5.175E-04
ETOT171 -118.46739734822 -2.398E-14 2.843E-13 2.335E-26 1.137E-15 5.175E-04
ETOT172 -118.46739734822 1.688E-14 5.869E-13 2.650E-26 1.996E-15 5.175E-04
ETOT173 -118.46739734822 2.398E-14 2.247E-13 4.461E-26 1.973E-15 5.175E-04
ETOT174 -118.46739734822 4.530E-14 4.644E-13 2.070E-26 1.284E-15 5.175E-04
ETOT175 -118.46739734822 -6.661E-14 1.776E-13 3.898E-26 1.525E-15 5.175E-04
ETOT176 -118.46739734822 6.839E-14 3.674E-13 1.829E-26 1.769E-15 5.175E-04
ETOT177 -118.46739734822 -2.043E-14 1.403E-13 1.708E-26 1.541E-15 5.175E-04
ETOT178 -118.46739734822 -4.885E-14 2.907E-13 1.579E-26 1.211E-15 5.175E-04
ETOT179 -118.46739734822 7.194E-14 1.109E-13 1.536E-26 1.997E-15 5.175E-04
ETOT180 -118.46739734822 3.286E-14 2.300E-13 3.407E-26 1.551E-15 5.175E-04
ETOT181 -118.46739734822 -5.773E-14 8.765E-14 1.642E-26 1.493E-15 5.175E-04
ETOT182 -118.46739734822 6.573E-14 1.820E-13 1.900E-26 1.780E-15 5.175E-04
ETOT183 -118.46739734822 -7.550E-14 6.927E-14 1.803E-26 8.096E-16 5.175E-04
ETOT184 -118.46739734822 -2.576E-14 1.440E-13 2.377E-26 1.252E-15 5.175E-04
ETOT185 -118.46739734822 2.398E-14 5.475E-14 3.559E-26 1.326E-15 5.175E-04
ETOT186 -118.46739734822 9.237E-14 1.139E-13 2.658E-26 1.088E-15 5.175E-04
ETOT187 -118.46739734822 -1.412E-13 4.327E-14 2.179E-26 9.879E-16 5.175E-04
ETOT188 -118.46739734822 7.727E-14 9.015E-14 4.891E-26 1.146E-15 5.175E-04
ETOT189 -118.46739734822 -4.174E-14 3.419E-14 3.288E-26 1.325E-15 5.175E-04
ETOT190 -118.46739734822 1.048E-13 7.133E-14 2.253E-26 1.969E-15 5.175E-04
ETOT191 -118.46739734822 -8.438E-14 2.702E-14 2.923E-26 9.218E-16 5.175E-04
ETOT192 -118.46739734822 1.199E-13 5.643E-14 5.226E-26 1.039E-15 5.175E-04
ETOT193 -118.46739734822 -7.727E-14 2.136E-14 2.008E-26 1.129E-15 5.175E-04
ETOT194 -118.46739734822 9.770E-15 4.465E-14 1.851E-26 1.908E-15 5.175E-04
ETOT195 -118.46739734822 -2.043E-14 1.688E-14 2.930E-26 1.083E-15 5.175E-04
ETOT196 -118.46739734822 -7.283E-14 3.533E-14 1.458E-26 1.347E-15 5.175E-04
ETOT197 -118.46739734822 6.484E-14 1.334E-14 2.191E-26 1.788E-15 5.175E-04
ETOT198 -118.46739734822 2.753E-14 2.795E-14 1.969E-26 1.627E-15 5.175E-04
ETOT199 -118.46739734822 -3.908E-14 1.054E-14 4.968E-26 2.215E-15 5.175E-04
ETOT200 -118.46739734822 -2.043E-14 9.994E-15 4.510E-26 2.726E-15 5.175E-04
At SCF step 200 max residual= 9.99E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.56284182E-06 sigma(3 2)= -1.25066103E-05
sigma(2 2)= -2.78981818E-06 sigma(3 1)= 1.24847096E-05
sigma(3 3)= -1.05582917E-06 sigma(2 1)= 1.20510775E-05
====================================================================== ==========
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 7.4719E-15; max= 9.9936E-15
0.0625 0.0625 0.0625 1 9.99019E-15 kpt; spin; max resid (k); each band:
5.64E-15 9.16E-15 8.55E-15 7.81E-15 8.03E-15 2.51E-15 8.48E-15 7.09E-15
6.87E-15 7.51E-15 9.26E-15 9.10E-15 7.03E-15 6.20E-15 7.49E-15 9.77E-15
7.72E-15 3.25E-15 6.67E-15 9.10E-15 9.94E-15 9.52E-15 6.46E-15 7.60E-15
4.43E-15 6.90E-15 6.45E-15 7.66E-15 4.96E-15 7.65E-15 9.51E-15 5.87E-15
8.40E-15 9.77E-15 8.52E-15 4.43E-15 6.67E-15 6.88E-15 8.46E-15 9.99E-15
0.1875 0.0625 0.0625 1 9.72784E-15 kpt; spin; max resid (k); each band:
3.98E-15 8.98E-15 8.97E-15 9.40E-15 8.58E-15 9.21E-15 7.06E-15 7.85E-15
8.76E-15 7.27E-15 9.25E-15 9.51E-15 5.37E-15 8.41E-15 5.09E-15 9.13E-15
8.12E-15 8.34E-15 6.01E-15 4.80E-15 8.21E-15 4.23E-15 8.70E-15 6.45E-15
7.59E-15 7.42E-15 7.82E-15 9.47E-15 5.51E-15 9.34E-15 9.31E-15 7.94E-15
5.04E-15 6.65E-15 7.32E-15 9.03E-15 7.38E-15 9.73E-15 5.79E-15 9.29E-15
0.3125 0.0625 0.0625 1 9.75861E-15 kpt; spin; max resid (k); each band:
3.67E-15 9.29E-15 7.89E-15 9.76E-15 8.33E-15 6.57E-15 2.47E-15 7.49E-15
8.12E-15 6.52E-15 8.69E-15 9.61E-15 6.52E-15 6.05E-15 9.66E-15 4.78E-15
8.99E-15 9.41E-15 9.44E-15 6.98E-15 8.08E-15 6.63E-15 8.32E-15 9.42E-15
8.85E-15 9.15E-15 7.53E-15 7.48E-15 7.36E-15 6.12E-15 6.23E-15 7.86E-15
7.75E-15 8.01E-15 2.80E-15 6.53E-15 7.47E-15 8.78E-15 7.61E-15 7.12E-15
0.4375 0.0625 0.0625 1 9.72906E-15 kpt; spin; max resid (k); each band:
3.16E-15 3.23E-15 7.72E-15 8.69E-15 8.95E-15 6.84E-15 9.13E-15 9.39E-15
7.87E-15 8.20E-15 7.26E-15 9.23E-15 4.14E-15 5.73E-15 6.17E-15 9.73E-15
9.27E-15 8.30E-15 9.40E-15 7.92E-15 8.28E-15 8.89E-15 5.56E-15 7.44E-15
9.68E-15 8.90E-15 7.77E-15 7.24E-15 8.16E-15 6.86E-15 8.73E-15 4.76E-15
9.44E-15 8.32E-15 8.36E-15 8.78E-15 6.54E-15 7.76E-15 9.22E-15 8.16E-15
-0.4375 0.0625 0.0625 1 9.79652E-15 kpt; spin; max resid (k); each band:
3.24E-15 3.25E-15 8.67E-15 7.22E-15 7.03E-15 9.51E-15 9.51E-15 7.95E-15
7.61E-15 9.22E-15 7.53E-15 8.44E-15 6.68E-15 4.98E-15 5.26E-15 4.79E-15
8.99E-15 8.88E-15 9.55E-15 8.30E-15 8.32E-15 3.89E-15 7.89E-15 4.31E-15
8.75E-15 4.55E-15 9.80E-15 5.13E-15 8.13E-15 5.16E-15 9.49E-15 5.75E-15
6.79E-15 7.91E-15 6.90E-15 9.38E-15 9.03E-15 9.47E-15 5.43E-15 9.15E-15
-0.3125 0.0625 0.0625 1 9.64752E-15 kpt; spin; max resid (k); each band:
3.52E-15 9.20E-15 8.62E-15 7.88E-15 7.71E-15 2.98E-15 7.83E-15 7.37E-15
6.97E-15 9.08E-15 8.39E-15 9.35E-15 9.03E-15 9.13E-15 8.64E-15 5.89E-15
9.65E-15 8.32E-15 9.04E-15 4.08E-15 9.00E-15 8.61E-15 4.90E-15 7.14E-15
4.86E-15 4.61E-15 6.19E-15 8.97E-15 6.88E-15 8.98E-15 8.45E-15 8.76E-15
5.78E-15 8.67E-15 9.26E-15 7.82E-15 8.56E-15 9.64E-15 8.57E-15 9.32E-15
-0.1875 0.0625 0.0625 1 9.88356E-15 kpt; spin; max resid (k); each band:
4.05E-15 8.71E-15 8.54E-15 7.93E-15 3.02E-15 8.94E-15 7.49E-15 7.48E-15
6.39E-15 9.24E-15 8.78E-15 8.63E-15 9.70E-15 4.77E-15 5.23E-15 6.36E-15
6.23E-15 7.95E-15 8.47E-15 7.19E-15 8.85E-15 9.31E-15 8.79E-15 8.82E-15
8.48E-15 7.12E-15 6.90E-15 7.49E-15 6.64E-15 6.11E-15 8.70E-15 3.70E-15
8.63E-15 7.10E-15 9.60E-15 9.40E-15 6.22E-15 8.54E-15 9.88E-15 6.67E-15
-0.0625 0.0625 0.0625 1 9.59076E-15 kpt; spin; max resid (k); each band:
5.96E-15 3.67E-15 7.71E-15 7.89E-15 3.03E-15 7.74E-15 9.47E-15 7.43E-15
7.02E-15 8.05E-15 9.07E-15 7.46E-15 7.88E-15 5.14E-15 8.33E-15 7.23E-15
8.66E-15 6.30E-15 5.87E-15 9.29E-15 4.68E-15 8.95E-15 9.18E-15 7.75E-15
7.46E-15 6.27E-15 7.23E-15 6.83E-15 4.77E-15 8.12E-15 5.04E-15 7.82E-15
9.59E-15 6.46E-15 8.58E-15 6.15E-15 6.56E-15 5.31E-15 7.48E-15 6.84E-15
0.0625 0.1875 0.0625 1 9.70560E-15 kpt; spin; max resid (k); each band:
3.91E-15 8.75E-15 9.32E-15 7.41E-15 9.17E-15 9.07E-15 7.50E-15 7.42E-15
7.40E-15 8.61E-15 6.74E-15 4.03E-15 5.63E-15 5.99E-15 5.05E-15 9.38E-15
8.68E-15 7.65E-15 6.42E-15 4.58E-15 8.70E-15 7.29E-15 9.22E-15 7.87E-15
5.95E-15 6.27E-15 8.19E-15 9.04E-15 8.70E-15 5.91E-15 8.30E-15 8.70E-15
8.63E-15 7.94E-15 7.21E-15 8.40E-15 5.91E-15 8.54E-15 9.71E-15 9.28E-15
0.1875 0.1875 0.0625 1 9.89144E-15 kpt; spin; max resid (k); each band:
3.65E-15 8.88E-15 4.01E-15 8.54E-15 8.14E-15 7.32E-15 7.08E-15 8.01E-15
6.91E-15 7.33E-15 8.04E-15 3.78E-15 7.79E-15 6.54E-15 4.25E-15 7.28E-15
4.55E-15 5.21E-15 8.88E-15 9.89E-15 8.32E-15 8.36E-15 8.62E-15 9.11E-15
3.86E-15 7.33E-15 7.70E-15 6.78E-15 6.34E-15 7.11E-15 8.45E-15 8.34E-15
9.02E-15 5.03E-15 6.07E-15 9.48E-15 7.59E-15 6.26E-15 8.20E-15 9.62E-15
0.3125 0.1875 0.0625 1 9.99277E-15 kpt; spin; max resid (k); each band:
3.39E-15 9.11E-15 3.17E-15 9.14E-15 8.38E-15 7.81E-15 8.01E-15 7.07E-15
7.70E-15 6.76E-15 8.29E-15 3.20E-15 8.05E-15 3.41E-15 7.68E-15 4.84E-15
8.93E-15 8.75E-15 9.30E-15 9.91E-15 8.27E-15 8.92E-15 8.24E-15 8.82E-15
8.64E-15 5.69E-15 7.56E-15 7.69E-15 6.27E-15 5.67E-15 7.83E-15 4.43E-15
1.93E-15 8.22E-15 6.83E-15 8.14E-15 9.54E-15 9.99E-15 3.22E-15 9.37E-15
0.4375 0.1875 0.0625 1 9.78959E-15 kpt; spin; max resid (k); each band:
3.08E-15 3.20E-15 8.56E-15 9.46E-15 8.62E-15 8.25E-15 7.92E-15 6.99E-15
8.50E-15 7.90E-15 8.11E-15 4.33E-15 9.44E-15 9.28E-15 8.23E-15 5.08E-15
9.20E-15 9.32E-15 8.23E-15 4.50E-15 8.43E-15 9.79E-15 8.23E-15 9.65E-15
9.79E-15 9.06E-15 9.57E-15 9.08E-15 7.30E-15 8.06E-15 9.29E-15 6.22E-15
4.15E-15 6.65E-15 7.56E-15 8.45E-15 9.19E-15 9.16E-15 4.53E-15 9.54E-15
-0.4375 0.1875 0.0625 1 9.78613E-15 kpt; spin; max resid (k); each band:
3.10E-15 3.40E-15 8.57E-15 9.03E-15 9.32E-15 8.08E-15 8.40E-15 7.24E-15
7.75E-15 9.54E-15 4.74E-15 7.97E-15 6.03E-15 9.79E-15 5.49E-15 8.95E-15
7.65E-15 8.72E-15 4.18E-15 4.95E-15 8.59E-15 9.42E-15 7.98E-15 8.61E-15
6.47E-15 9.43E-15 5.88E-15 6.34E-15 7.32E-15 6.79E-15 9.42E-15 7.79E-15
7.28E-15 5.97E-15 8.51E-15 9.56E-15 8.05E-15 4.44E-15 9.35E-15 9.55E-15
-0.3125 0.1875 0.0625 1 9.86961E-15 kpt; spin; max resid (k); each band:
3.56E-15 8.82E-15 8.88E-15 8.82E-15 8.56E-15 8.24E-15 7.21E-15 7.79E-15
6.43E-15 9.42E-15 3.67E-15 8.29E-15 5.19E-15 8.65E-15 5.51E-15 5.39E-15
9.35E-15 8.98E-15 9.87E-15 4.16E-15 8.83E-15 8.58E-15 8.52E-15 7.72E-15
9.71E-15 9.20E-15 7.12E-15 9.68E-15 6.73E-15 8.41E-15 6.53E-15 5.74E-15
8.83E-15 8.37E-15 8.14E-15 6.39E-15 5.56E-15 7.79E-15 6.37E-15 7.26E-15
-0.1875 0.1875 0.0625 1 9.91339E-15 kpt; spin; max resid (k); each band:
3.32E-15 8.92E-15 8.86E-15 9.49E-15 8.46E-15 8.40E-15 7.19E-15 7.75E-15
7.34E-15 8.23E-15 8.62E-15 8.97E-15 5.32E-15 7.66E-15 7.67E-15 8.69E-15
5.77E-15 8.45E-15 8.09E-15 9.91E-15 9.64E-15 7.50E-15 5.48E-15 7.55E-15
4.70E-15 6.90E-15 5.79E-15 5.59E-15 8.70E-15 5.93E-15 8.41E-15 7.85E-15
8.76E-15 8.85E-15 6.74E-15 2.89E-15 6.68E-15 7.71E-15 6.96E-15 9.87E-15
-0.0625 0.1875 0.0625 1 9.82688E-15 kpt; spin; max resid (k); each band:
3.73E-15 8.90E-15 8.83E-15 8.71E-15 2.52E-15 8.35E-15 6.41E-15 7.62E-15
7.80E-15 7.30E-15 9.15E-15 8.36E-15 9.49E-15 9.00E-15 6.34E-15 9.34E-15
7.06E-15 7.52E-15 7.16E-15 8.61E-15 9.17E-15 8.49E-15 9.12E-15 7.86E-15
7.98E-15 8.52E-15 7.48E-15 9.38E-15 8.98E-15 9.52E-15 6.91E-15 5.28E-15
3.71E-15 7.33E-15 5.10E-15 7.16E-15 9.83E-15 7.10E-15 3.52E-15 9.82E-15
0.0625 0.3125 0.0625 1 9.92743E-15 kpt; spin; max resid (k); each band:
3.66E-15 9.35E-15 9.31E-15 7.26E-15 8.12E-15 8.68E-15 8.55E-15 6.16E-15
7.88E-15 7.69E-15 6.84E-15 9.23E-15 9.11E-15 5.88E-15 8.99E-15 9.74E-15
9.03E-15 9.47E-15 8.29E-15 9.45E-15 8.06E-15 4.22E-15 8.73E-15 8.22E-15
9.93E-15 8.55E-15 8.91E-15 8.38E-15 5.60E-15 7.93E-15 7.07E-15 9.33E-15
7.10E-15 7.46E-15 4.84E-15 7.55E-15 3.17E-15 9.00E-15 9.48E-15 7.86E-15
0.1875 0.3125 0.0625 1 9.97193E-15 kpt; spin; max resid (k); each band:
3.61E-15 9.11E-15 3.31E-15 8.26E-15 8.66E-15 8.43E-15 7.90E-15 6.80E-15
7.51E-15 8.40E-15 6.48E-15 3.10E-15 9.82E-15 6.34E-15 8.91E-15 9.17E-15
9.28E-15 8.98E-15 8.13E-15 6.18E-15 8.45E-15 8.48E-15 8.10E-15 8.19E-15
8.30E-15 9.49E-15 7.94E-15 8.70E-15 6.76E-15 9.64E-15 6.68E-15 7.84E-15
6.18E-15 4.93E-15 8.29E-15 7.21E-15 9.97E-15 8.26E-15 7.75E-15 9.10E-15
0.3125 0.3125 0.0625 1 9.82231E-15 kpt; spin; max resid (k); each band:
3.37E-15 8.90E-15 4.28E-15 8.90E-15 8.30E-15 7.68E-15 8.08E-15 6.90E-15
7.73E-15 8.23E-15 7.89E-15 9.17E-15 8.78E-15 9.82E-15 9.55E-15 9.11E-15
5.28E-15 8.98E-15 7.91E-15 9.51E-15 8.97E-15 9.70E-15 8.64E-15 8.54E-15
7.61E-15 8.52E-15 6.74E-15 7.02E-15 9.18E-15 8.72E-15 6.94E-15 9.77E-15
9.12E-15 6.62E-15 9.52E-15 3.79E-15 7.30E-15 8.51E-15 5.33E-15 8.40E-15
0.4375 0.3125 0.0625 1 9.96967E-15 kpt; spin; max resid (k); each band:
9.43E-15 9.51E-15 3.05E-15 3.05E-15 7.67E-15 8.69E-15 7.02E-15 6.73E-15
7.96E-15 7.21E-15 9.05E-15 4.33E-15 4.93E-15 9.55E-15 3.90E-15 5.81E-15
5.10E-15 5.02E-15 9.95E-15 4.97E-15 8.30E-15 5.81E-15 8.31E-15 9.53E-15
8.44E-15 9.76E-15 9.25E-15 7.59E-15 8.60E-15 8.23E-15 6.39E-15 8.76E-15
2.77E-15 7.59E-15 7.08E-15 6.73E-15 6.99E-15 8.62E-15 8.66E-15 9.97E-15
-0.4375 0.3125 0.0625 1 9.75421E-15 kpt; spin; max resid (k); each band:
9.48E-15 9.46E-15 9.40E-15 3.20E-15 9.64E-15 7.03E-15 7.07E-15 6.79E-15
6.88E-15 8.14E-15 4.46E-15 9.00E-15 9.61E-15 4.55E-15 8.46E-15 5.81E-15
9.66E-15 9.51E-15 4.62E-15 4.60E-15 8.44E-15 8.48E-15 9.06E-15 8.54E-15
5.14E-15 6.24E-15 4.31E-15 6.20E-15 7.92E-15 7.86E-15 9.22E-15 9.20E-15
9.75E-15 8.14E-15 8.71E-15 6.01E-15 8.06E-15 8.94E-15 8.82E-15 8.84E-15
-0.3125 0.3125 0.0625 1 9.72371E-15 kpt; spin; max resid (k); each band:
3.88E-15 8.18E-15 3.14E-15 8.95E-15 9.65E-15 7.26E-15 7.27E-15 7.96E-15
6.58E-15 9.26E-15 8.86E-15 8.23E-15 7.78E-15 9.41E-15 7.24E-15 6.38E-15
9.44E-15 8.50E-15 8.59E-15 6.22E-15 7.35E-15 8.55E-15 5.70E-15 8.24E-15
9.06E-15 8.39E-15 6.32E-15 6.23E-15 6.68E-15 7.92E-15 6.41E-15 7.50E-15
9.63E-15 2.79E-15 3.45E-15 5.34E-15 8.86E-15 3.85E-15 8.62E-15 9.72E-15
-0.1875 0.3125 0.0625 1 9.60162E-15 kpt; spin; max resid (k); each band:
3.76E-15 8.80E-15 8.90E-15 8.84E-15 8.61E-15 7.78E-15 6.81E-15 7.94E-15
8.38E-15 6.71E-15 8.83E-15 8.64E-15 3.43E-15 8.21E-15 8.67E-15 5.68E-15
6.17E-15 8.16E-15 7.41E-15 7.83E-15 5.36E-15 9.23E-15 5.62E-15 7.56E-15
9.60E-15 7.36E-15 9.14E-15 5.40E-15 8.04E-15 6.65E-15 8.56E-15 6.94E-15
5.14E-15 5.71E-15 2.62E-15 8.09E-15 9.48E-15 4.98E-15 9.01E-15 9.24E-15
-0.0625 0.3125 0.0625 1 9.94059E-15 kpt; spin; max resid (k); each band:
3.66E-15 9.26E-15 8.96E-15 8.29E-15 8.14E-15 7.75E-15 8.70E-15 7.78E-15
8.16E-15 6.31E-15 9.10E-15 9.57E-15 8.87E-15 5.96E-15 5.75E-15 8.68E-15
5.86E-15 8.87E-15 7.83E-15 4.35E-15 8.34E-15 8.07E-15 7.81E-15 8.62E-15
4.94E-15 5.89E-15 8.55E-15 5.66E-15 6.70E-15 6.49E-15 9.76E-15 9.94E-15
7.36E-15 6.44E-15 8.32E-15 9.41E-15 7.46E-15 7.76E-15 9.54E-15 7.10E-15
0.0625 0.4375 0.0625 1 9.81000E-15 kpt; spin; max resid (k); each band:
4.13E-15 3.00E-15 4.03E-15 7.09E-15 7.61E-15 8.38E-15 7.91E-15 9.44E-15
7.91E-15 8.65E-15 7.47E-15 8.09E-15 8.37E-15 6.26E-15 7.01E-15 8.75E-15
4.00E-15 8.15E-15 6.66E-15 9.12E-15 9.09E-15 5.59E-15 8.74E-15 6.42E-15
8.07E-15 9.12E-15 7.96E-15 8.45E-15 7.51E-15 8.42E-15 2.48E-15 4.60E-15
7.79E-15 6.91E-15 8.10E-15 9.01E-15 9.81E-15 9.19E-15 9.29E-15 7.31E-15
0.1875 0.4375 0.0625 1 9.82984E-15 kpt; spin; max resid (k); each band:
9.65E-15 2.90E-15 3.37E-15 7.08E-15 8.33E-15 8.10E-15 8.68E-15 7.55E-15
8.35E-15 8.97E-15 6.29E-15 8.58E-15 6.06E-15 4.61E-15 4.73E-15 9.28E-15
9.08E-15 8.46E-15 7.85E-15 9.83E-15 9.15E-15 8.59E-15 7.70E-15 7.78E-15
7.67E-15 7.78E-15 6.95E-15 8.88E-15 9.28E-15 8.86E-15 3.02E-15 8.85E-15
8.73E-15 3.46E-15 6.45E-15 6.73E-15 4.32E-15 7.14E-15 4.07E-15 5.48E-15
0.3125 0.4375 0.0625 1 9.99356E-15 kpt; spin; max resid (k); each band:
9.26E-15 9.48E-15 3.64E-15 8.26E-15 7.79E-15 7.60E-15 8.36E-15 7.02E-15
7.81E-15 8.17E-15 6.93E-15 8.71E-15 4.51E-15 4.29E-15 6.37E-15 5.81E-15
6.95E-15 9.64E-15 7.97E-15 5.94E-15 8.57E-15 8.65E-15 8.62E-15 8.23E-15
5.36E-15 7.27E-15 8.29E-15 7.65E-15 7.51E-15 7.61E-15 7.51E-15 8.69E-15
9.99E-15 3.07E-15 6.65E-15 8.63E-15 4.47E-15 6.32E-15 4.34E-15 9.76E-15
0.4375 0.4375 0.0625 1 9.78481E-15 kpt; spin; max resid (k); each band:
8.86E-15 9.17E-15 4.20E-15 3.39E-15 7.17E-15 7.91E-15 7.26E-15 7.64E-15
6.68E-15 7.16E-15 8.45E-15 9.55E-15 3.80E-15 4.62E-15 9.60E-15 5.58E-15
9.21E-15 9.78E-15 8.45E-15 8.97E-15 9.55E-15 4.01E-15 8.41E-15 5.89E-15
8.21E-15 6.69E-15 8.68E-15 4.09E-15 5.97E-15 7.36E-15 6.68E-15 8.90E-15
8.49E-15 8.80E-15 9.69E-15 8.92E-15 7.74E-15 4.35E-15 7.15E-15 6.93E-15
-0.4375 0.4375 0.0625 1 9.93881E-15 kpt; spin; max resid (k); each band:
9.11E-15 8.95E-15 3.06E-15 3.92E-15 8.95E-15 7.00E-15 7.37E-15 6.35E-15
8.19E-15 6.29E-15 5.06E-15 8.76E-15 9.50E-15 9.94E-15 6.51E-15 5.85E-15
8.68E-15 9.34E-15 8.52E-15 8.62E-15 8.70E-15 7.98E-15 9.32E-15 7.19E-15
8.96E-15 7.99E-15 8.65E-15 7.58E-15 5.99E-15 7.01E-15 8.39E-15 6.58E-15
7.96E-15 9.59E-15 9.27E-15 9.83E-15 4.44E-15 7.15E-15 9.25E-15 6.89E-15
-0.3125 0.4375 0.0625 1 9.62727E-15 kpt; spin; max resid (k); each band:
9.48E-15 9.60E-15 3.29E-15 7.45E-15 9.24E-15 7.77E-15 6.99E-15 8.81E-15
6.38E-15 7.34E-15 9.10E-15 8.79E-15 9.57E-15 6.21E-15 6.43E-15 8.92E-15
9.33E-15 8.97E-15 9.45E-15 9.63E-15 8.12E-15 8.83E-15 8.33E-15 5.83E-15
9.56E-15 7.81E-15 4.80E-15 5.11E-15 6.54E-15 7.67E-15 9.45E-15 7.76E-15
2.65E-15 5.76E-15 6.08E-15 5.50E-15 7.72E-15 4.48E-15 6.65E-15 9.46E-15
-0.1875 0.4375 0.0625 1 9.70562E-15 kpt; spin; max resid (k); each band:
9.59E-15 3.07E-15 9.01E-15 8.39E-15 9.12E-15 8.20E-15 7.05E-15 9.16E-15
7.63E-15 8.08E-15 8.61E-15 8.18E-15 3.64E-15 7.80E-15 4.20E-15 5.09E-15
9.01E-15 8.91E-15 9.15E-15 7.30E-15 8.38E-15 9.71E-15 8.48E-15 8.18E-15
5.29E-15 5.98E-15 7.60E-15 6.72E-15 7.42E-15 6.61E-15 8.70E-15 9.22E-15
9.13E-15 2.37E-15 8.91E-15 6.63E-15 8.10E-15 7.55E-15 8.69E-15 8.10E-15
-0.0625 0.4375 0.0625 1 9.69063E-15 kpt; spin; max resid (k); each band:
4.18E-15 3.03E-15 9.39E-15 7.32E-15 8.39E-15 7.61E-15 9.35E-15 8.42E-15
7.44E-15 8.37E-15 7.23E-15 4.11E-15 9.69E-15 9.32E-15 5.08E-15 5.27E-15
9.45E-15 8.36E-15 6.75E-15 9.65E-15 8.28E-15 9.10E-15 7.36E-15 8.72E-15
9.41E-15 7.55E-15 8.22E-15 7.45E-15 5.29E-15 6.59E-15 9.58E-15 6.38E-15
7.18E-15 7.64E-15 9.34E-15 9.45E-15 7.25E-15 5.60E-15 8.89E-15 8.51E-15
0.0625 -0.4375 0.0625 1 9.81427E-15 kpt; spin; max resid (k); each band:
9.40E-15 3.02E-15 9.03E-15 7.55E-15 7.08E-15 7.60E-15 2.09E-15 7.73E-15
7.87E-15 8.94E-15 7.74E-15 9.08E-15 5.24E-15 7.16E-15 9.76E-15 5.35E-15
5.41E-15 8.39E-15 9.76E-15 9.71E-15 5.24E-15 9.78E-15 8.07E-15 7.51E-15
9.36E-15 6.65E-15 9.02E-15 7.67E-15 5.75E-15 8.10E-15 6.16E-15 5.72E-15
9.46E-15 6.32E-15 6.94E-15 9.81E-15 8.90E-15 6.75E-15 7.74E-15 7.47E-15
0.1875 -0.4375 0.0625 1 9.96433E-15 kpt; spin; max resid (k); each band:
9.69E-15 2.94E-15 9.10E-15 8.65E-15 8.11E-15 8.00E-15 9.18E-15 8.03E-15
8.44E-15 8.65E-15 7.83E-15 8.24E-15 3.98E-15 8.72E-15 8.21E-15 5.19E-15
5.89E-15 8.01E-15 9.16E-15 7.54E-15 7.29E-15 8.89E-15 8.75E-15 8.78E-15
9.43E-15 7.74E-15 7.90E-15 5.93E-15 8.69E-15 6.42E-15 3.62E-15 3.06E-15
9.40E-15 9.96E-15 8.55E-15 9.72E-15 8.87E-15 3.39E-15 6.54E-15 9.11E-15
0.3125 -0.4375 0.0625 1 9.96313E-15 kpt; spin; max resid (k); each band:
9.40E-15 9.50E-15 3.42E-15 6.82E-15 8.35E-15 7.67E-15 8.03E-15 7.30E-15
7.03E-15 8.02E-15 8.20E-15 7.64E-15 5.55E-15 5.59E-15 5.28E-15 6.38E-15
9.46E-15 9.27E-15 3.96E-15 9.26E-15 9.35E-15 8.71E-15 9.57E-15 5.73E-15
9.19E-15 8.09E-15 6.93E-15 6.04E-15 6.13E-15 7.10E-15 8.16E-15 7.66E-15
8.02E-15 9.72E-15 7.40E-15 8.37E-15 8.09E-15 9.09E-15 7.50E-15 9.96E-15
0.4375 -0.4375 0.0625 1 9.64407E-15 kpt; spin; max resid (k); each band:
9.06E-15 9.00E-15 3.02E-15 3.98E-15 7.88E-15 7.15E-15 7.51E-15 7.25E-15
7.52E-15 7.45E-15 9.59E-15 8.23E-15 4.79E-15 4.32E-15 9.51E-15 9.16E-15
8.23E-15 5.57E-15 8.81E-15 8.54E-15 8.65E-15 8.44E-15 8.24E-15 8.88E-15
9.28E-15 8.53E-15 8.28E-15 8.22E-15 6.71E-15 6.00E-15 8.08E-15 6.35E-15
8.33E-15 6.79E-15 2.30E-15 5.73E-15 6.78E-15 4.36E-15 9.64E-15 8.23E-15
-0.4375 -0.4375 0.0625 1 9.73210E-15 kpt; spin; max resid (k); each band:
8.89E-15 9.34E-15 4.24E-15 3.34E-15 7.69E-15 7.88E-15 7.41E-15 5.60E-15
7.19E-15 6.55E-15 9.23E-15 9.22E-15 9.39E-15 4.71E-15 9.49E-15 7.58E-15
5.16E-15 8.36E-15 9.03E-15 8.89E-15 9.43E-15 9.73E-15 9.19E-15 7.45E-15
7.69E-15 9.43E-15 6.75E-15 4.49E-15 5.92E-15 9.51E-15 8.80E-15 8.46E-15
9.00E-15 9.18E-15 6.13E-15 9.24E-15 8.81E-15 6.77E-15 8.61E-15 4.60E-15
-0.3125 -0.4375 0.0625 1 9.82141E-15 kpt; spin; max resid (k); each band:
9.29E-15 2.80E-15 3.97E-15 7.75E-15 8.65E-15 8.07E-15 8.32E-15 6.74E-15
5.46E-15 6.78E-15 8.28E-15 8.94E-15 4.16E-15 4.74E-15 9.49E-15 9.82E-15
8.80E-15 8.58E-15 7.11E-15 4.03E-15 9.66E-15 8.37E-15 9.17E-15 5.52E-15
7.54E-15 7.54E-15 8.04E-15 4.79E-15 8.14E-15 6.50E-15 8.94E-15 9.32E-15
5.14E-15 7.53E-15 7.27E-15 9.68E-15 5.91E-15 9.54E-15 6.61E-15 8.24E-15
-0.1875 -0.4375 0.0625 1 9.98753E-15 kpt; spin; max resid (k); each band:
9.45E-15 2.99E-15 8.80E-15 8.32E-15 9.35E-15 8.40E-15 9.55E-15 6.53E-15
7.39E-15 9.07E-15 7.96E-15 9.36E-15 5.93E-15 4.74E-15 7.03E-15 9.48E-15
8.81E-15 8.96E-15 8.46E-15 4.26E-15 4.40E-15 7.73E-15 5.17E-15 7.32E-15
7.82E-15 9.33E-15 6.66E-15 4.95E-15 7.27E-15 7.39E-15 7.90E-15 7.14E-15
9.99E-15 9.04E-15 5.69E-15 8.63E-15 5.61E-15 8.73E-15 9.27E-15 4.33E-15
-0.0625 -0.4375 0.0625 1 9.86196E-15 kpt; spin; max resid (k); each band:
9.34E-15 3.03E-15 9.69E-15 6.92E-15 8.14E-15 8.87E-15 9.17E-15 7.76E-15
7.48E-15 8.84E-15 7.22E-15 8.13E-15 5.82E-15 4.63E-15 8.20E-15 4.61E-15
8.75E-15 8.27E-15 4.84E-15 9.36E-15 9.86E-15 4.51E-15 9.72E-15 7.42E-15
7.71E-15 8.60E-15 7.04E-15 7.36E-15 5.95E-15 7.02E-15 9.61E-15 6.74E-15
8.66E-15 5.22E-15 4.46E-15 9.27E-15 8.04E-15 5.96E-15 7.06E-15 5.90E-15
0.0625 -0.3125 0.0625 1 9.71052E-15 kpt; spin; max resid (k); each band:
3.76E-15 9.36E-15 8.53E-15 8.09E-15 7.74E-15 8.77E-15 8.15E-15 7.92E-15
7.37E-15 7.89E-15 9.00E-15 3.08E-15 7.77E-15 7.94E-15 6.02E-15 5.59E-15
9.71E-15 8.07E-15 8.54E-15 3.89E-15 6.64E-15 8.56E-15 5.37E-15 7.47E-15
9.47E-15 7.51E-15 7.94E-15 5.81E-15 6.71E-15 7.53E-15 8.72E-15 7.95E-15
8.96E-15 4.66E-15 7.67E-15 7.52E-15 9.35E-15 7.60E-15 7.72E-15 9.14E-15
0.1875 -0.3125 0.0625 1 9.76360E-15 kpt; spin; max resid (k); each band:
4.29E-15 9.01E-15 9.49E-15 8.11E-15 8.01E-15 8.67E-15 8.02E-15 8.03E-15
7.55E-15 7.52E-15 8.80E-15 8.98E-15 9.12E-15 6.74E-15 9.08E-15 6.59E-15
9.56E-15 9.17E-15 9.58E-15 9.19E-15 6.77E-15 8.84E-15 9.24E-15 7.49E-15
9.76E-15 8.21E-15 6.40E-15 9.07E-15 5.89E-15 9.12E-15 6.93E-15 8.25E-15
8.23E-15 6.11E-15 9.68E-15 8.53E-15 9.34E-15 7.76E-15 6.49E-15 7.57E-15
0.3125 -0.3125 0.0625 1 9.91527E-15 kpt; spin; max resid (k); each band:
3.95E-15 8.73E-15 3.39E-15 8.72E-15 8.74E-15 8.23E-15 7.83E-15 7.38E-15
7.92E-15 8.37E-15 8.87E-15 7.67E-15 8.27E-15 9.55E-15 4.81E-15 6.49E-15
9.49E-15 8.41E-15 4.19E-15 9.75E-15 8.75E-15 9.45E-15 8.70E-15 7.82E-15
9.43E-15 8.33E-15 6.91E-15 6.28E-15 7.52E-15 7.55E-15 9.09E-15 8.45E-15
7.26E-15 9.78E-15 7.11E-15 8.02E-15 4.30E-15 9.89E-15 7.88E-15 9.92E-15
0.4375 -0.3125 0.0625 1 9.77845E-15 kpt; spin; max resid (k); each band:
9.57E-15 9.67E-15 9.57E-15 3.38E-15 8.14E-15 7.72E-15 7.46E-15 7.51E-15
7.37E-15 8.38E-15 9.69E-15 8.36E-15 4.68E-15 4.52E-15 6.86E-15 8.84E-15
6.42E-15 8.59E-15 4.57E-15 4.49E-15 8.01E-15 8.44E-15 8.70E-15 8.30E-15
9.02E-15 4.47E-15 4.21E-15 6.64E-15 8.20E-15 5.93E-15 8.51E-15 4.60E-15
6.92E-15 7.17E-15 9.78E-15 7.68E-15 6.86E-15 9.74E-15 9.57E-15 7.95E-15
-0.4375 -0.3125 0.0625 1 9.71044E-15 kpt; spin; max resid (k); each band:
9.52E-15 9.68E-15 6.43E-15 2.84E-15 8.39E-15 7.57E-15 7.43E-15 7.18E-15
7.59E-15 7.36E-15 9.51E-15 4.45E-15 4.83E-15 9.60E-15 8.37E-15 7.46E-15
9.71E-15 9.45E-15 4.41E-15 4.86E-15 9.00E-15 7.42E-15 8.71E-15 5.74E-15
8.94E-15 9.46E-15 6.38E-15 7.49E-15 7.72E-15 8.33E-15 8.65E-15 9.23E-15
3.14E-15 6.88E-15 6.97E-15 6.57E-15 5.06E-15 9.16E-15 8.76E-15 8.72E-15
-0.3125 -0.3125 0.0625 1 9.52908E-15 kpt; spin; max resid (k); each band:
3.40E-15 8.95E-15 4.48E-15 9.02E-15 9.05E-15 7.82E-15 7.74E-15 6.54E-15
7.62E-15 8.64E-15 8.13E-15 9.33E-15 6.18E-15 8.94E-15 8.85E-15 6.65E-15
4.79E-15 9.35E-15 7.39E-15 4.29E-15 8.03E-15 8.13E-15 8.34E-15 8.12E-15
6.53E-15 8.23E-15 6.77E-15 7.81E-15 8.49E-15 6.54E-15 7.40E-15 9.47E-15
7.36E-15 9.08E-15 7.05E-15 6.73E-15 8.88E-15 9.43E-15 9.02E-15 9.53E-15
-0.1875 -0.3125 0.0625 1 9.89164E-15 kpt; spin; max resid (k); each band:
3.54E-15 9.15E-15 8.95E-15 8.67E-15 8.75E-15 8.20E-15 8.18E-15 6.31E-15
7.03E-15 8.29E-15 7.50E-15 8.91E-15 4.40E-15 7.16E-15 8.47E-15 9.08E-15
9.20E-15 9.23E-15 6.73E-15 4.53E-15 9.24E-15 7.88E-15 7.89E-15 7.70E-15
7.76E-15 9.17E-15 6.01E-15 6.95E-15 7.76E-15 9.76E-15 7.24E-15 8.96E-15
2.90E-15 6.48E-15 4.50E-15 6.74E-15 8.73E-15 9.89E-15 6.33E-15 7.32E-15
-0.0625 -0.3125 0.0625 1 9.67864E-15 kpt; spin; max resid (k); each band:
3.82E-15 9.52E-15 8.43E-15 8.36E-15 7.95E-15 9.68E-15 9.11E-15 6.54E-15
7.29E-15 7.98E-15 7.05E-15 9.33E-15 6.29E-15 4.84E-15 7.08E-15 4.47E-15
9.62E-15 8.94E-15 4.10E-15 4.34E-15 5.83E-15 4.69E-15 8.99E-15 4.83E-15
9.68E-15 8.57E-15 7.53E-15 8.59E-15 6.02E-15 6.73E-15 4.80E-15 5.81E-15
7.73E-15 5.81E-15 6.96E-15 3.10E-15 8.25E-15 6.47E-15 8.00E-15 7.43E-15
0.0625 -0.1875 0.0625 1 9.73571E-15 kpt; spin; max resid (k); each band:
3.53E-15 9.34E-15 7.14E-15 7.83E-15 3.93E-15 8.95E-15 7.40E-15 7.44E-15
8.12E-15 8.75E-15 9.00E-15 6.47E-15 8.87E-15 8.96E-15 7.04E-15 7.03E-15
6.21E-15 8.13E-15 7.23E-15 9.28E-15 4.35E-15 8.18E-15 6.23E-15 7.51E-15
8.70E-15 8.68E-15 7.23E-15 7.38E-15 6.49E-15 7.59E-15 7.74E-15 9.15E-15
5.95E-15 7.71E-15 9.06E-15 9.74E-15 8.01E-15 7.86E-15 6.95E-15 9.01E-15
0.1875 -0.1875 0.0625 1 9.95396E-15 kpt; spin; max resid (k); each band:
3.25E-15 9.40E-15 9.37E-15 8.71E-15 8.28E-15 8.43E-15 8.12E-15 7.31E-15
7.97E-15 8.11E-15 8.28E-15 9.85E-15 8.82E-15 7.07E-15 9.63E-15 5.28E-15
9.53E-15 8.73E-15 8.50E-15 4.03E-15 8.91E-15 8.81E-15 8.32E-15 8.36E-15
9.59E-15 8.82E-15 5.71E-15 7.43E-15 5.84E-15 8.96E-15 8.26E-15 3.43E-15
9.26E-15 3.10E-15 3.51E-15 9.95E-15 7.63E-15 6.17E-15 5.34E-15 8.55E-15
outwf : prtvol=0 or 1, do not print more k-points.
reduced coordinates (array xred) for 8 atoms
0.364087714090 0.364040460230 0.364518557020
-0.365553004120 0.864369909930 0.135377547120
0.134183929300 -0.365043749760 0.864325311330
0.861023681390 0.137653488050 -0.362346085500
-0.342242632240 -0.341776342390 -0.337850766630
0.340199832620 0.161458956000 0.841121422250
0.837293880360 0.340664710560 0.158014587190
0.157387106840 0.841099494230 0.341555247110
rms dE/dt= 2.0678E-03; max dE/dt= 4.3404E-03; dE/dt below (all hartree)
1 0.002077818871 0.000654056241 -0.002389586040
2 -0.002079344567 -0.001524041014 0.003196705899
3 -0.001948180737 0.001191109968 0.001547252534
4 0.002033015045 -0.000457515217 -0.002614080045
5 0.000042798911 -0.000685578541 0.004340377730
6 -0.001544826637 0.001216266858 0.001875121739
7 -0.000948729691 0.000983790773 -0.004143568100
8 0.002368013597 -0.001378077091 -0.001811542671
cartesian coordinates (angstrom) at end:
1 1.61467085140619 1.61558468996649 1.61784329117797
2 -1.62116917861893 3.83600985469674 0.60084638262245
3 0.59508429145813 -1.62003721484036 3.83613640348584
4 3.81850248417670 0.61089601873802 -1.60820120737669
5 -1.51779140300750 -1.51677817847271 -1.49948359469032
6 1.50873191301641 0.71654292824146 3.73315054568970
7 3.71326460728603 1.51184483846899 0.70131639355626
8 0.69798667729524 3.73273746758262 1.51592519629454
cartesian forces (hartree/bohr) at end:
1 -0.00024792257819 -0.00007798932411 0.00028491969126
2 0.00024812147646 0.00018172644795 -0.00038113202083
3 0.00023247065134 -0.00014202747623 -0.00018446824999
4 -0.00024257646372 0.00005455417863 0.00031168603615
5 -0.00000509845846 0.00008174839234 -0.00051749162928
6 0.00018434134251 -0.00014502717756 -0.00022355998520
7 0.00011321343260 -0.00011730678724 0.00049404638337
8 -0.00028254940254 0.00016432174621 0.00021599977451
frms,max,avg= 2.4659683E-04 5.1749163E-04 -8.424E-09 -1.785E-10 -1.015E-08 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.01274869027410 -0.00401037188689 0.01465115812908
2 0.01275891803308 0.00934474873753 -0.01959859453899
3 0.01195412032781 -0.00730334573830 -0.00948573785280
4 -0.01247378204227 0.00280528837481 0.01602753878514
5 -0.00026217324877 0.00420367092807 -0.02661048682695
6 0.00947921200842 -0.00745759656698 -0.01149591549811
7 0.00582166819031 -0.00603215692746 0.02540488393016
8 -0.01452927299448 0.00844976307923 0.01110715387247
frms,max,avg= 1.2680518E-02 2.6610487E-02 -4.332E-07 -9.179E-09 -5.219E-07 e/A
length scales= 8.380633532800 8.386465087600 8.387174504700 bohr
= 4.434840256672 4.437926182562 4.438301589922 angstroms
Fermi (or HOMO) energy (hartree) = 0.05788 Average Vxc (hartree)= -0.49670
Eigenvalues (hartree) for nkpt= 256 k points:
kpt# 1, nband= 40, wtk= 0.00391, kpt= 0.0625 0.0625 0.0625 (reduced coord)
-0.44503 -0.27055 -0.24252 -0.22237 -0.15124 -0.13101 -0.11649 -0.09683
-0.07115 -0.05879 -0.05007 -0.04622 -0.04284 -0.03390 -0.03354 -0.03212
-0.02026 -0.01409 -0.00720 0.04314 0.04632 0.05131 0.05601 0.05659
0.07459 0.08217 0.08932 0.15396 0.16615 0.17786 0.18837 0.19557
0.21985 0.22863 0.24029 0.27660 0.29230 0.31327 0.35094 0.35596
kpt# 2, nband= 40, wtk= 0.00391, kpt= 0.1875 0.0625 0.0625 (reduced coord)
-0.43649 -0.29398 -0.24022 -0.21206 -0.15786 -0.12721 -0.11718 -0.10030
-0.08138 -0.05922 -0.04840 -0.03963 -0.03787 -0.03341 -0.03126 -0.02769
-0.02041 -0.01397 -0.00184 0.03670 0.04190 0.05167 0.05463 0.05729
0.06936 0.07934 0.10012 0.14476 0.15760 0.16970 0.17609 0.19755
0.22671 0.24020 0.25845 0.27823 0.29105 0.31514 0.34642 0.35657
kpt# 3, nband= 40, wtk= 0.00391, kpt= 0.3125 0.0625 0.0625 (reduced coord)
-0.41977 -0.32806 -0.23188 -0.20164 -0.16194 -0.13504 -0.11853 -0.10222
-0.07964 -0.06669 -0.04545 -0.04062 -0.03486 -0.03191 -0.02901 -0.02395
-0.01940 -0.00675 0.00059 0.02506 0.04071 0.04763 0.05451 0.05767
0.06554 0.07280 0.11227 0.13965 0.14777 0.15550 0.18568 0.20494
0.23486 0.24757 0.25965 0.28443 0.29813 0.30902 0.33463 0.35980
kpt# 4, nband= 40, wtk= 0.00391, kpt= 0.4375 0.0625 0.0625 (reduced coord)
-0.39621 -0.36209 -0.21923 -0.20411 -0.15721 -0.14293 -0.11852 -0.11190
-0.07094 -0.06452 -0.04917 -0.04030 -0.03632 -0.03274 -0.02975 -0.02848
-0.01340 -0.00682 0.00859 0.01677 0.04152 0.04411 0.05578 0.05731
0.06334 0.06620 0.12005 0.13220 0.13984 0.14521 0.21011 0.22867
0.23665 0.24655 0.26503 0.28296 0.28936 0.31490 0.32381 0.35386
kpt# 5, nband= 40, wtk= 0.00391, kpt= -0.4375 0.0625 0.0625 (reduced coord)
-0.39644 -0.36156 -0.22381 -0.19975 -0.15655 -0.14250 -0.11862 -0.11267
-0.07135 -0.06470 -0.04811 -0.04103 -0.03671 -0.03266 -0.02981 -0.02804
-0.01386 -0.00644 0.00848 0.01689 0.04169 0.04397 0.05572 0.05739
0.06360 0.06595 0.12035 0.13153 0.13887 0.14656 0.21178 0.22665
0.23600 0.24688 0.26420 0.28324 0.28916 0.31452 0.32405 0.35517
kpt# 6, nband= 40, wtk= 0.00391, kpt= -0.3125 0.0625 0.0625 (reduced coord)
-0.41990 -0.32672 -0.23893 -0.19538 -0.16178 -0.13283 -0.11829 -0.10448
-0.08021 -0.06691 -0.04490 -0.04065 -0.03510 -0.03224 -0.02897 -0.02392
-0.01973 -0.00673 0.00089 0.02509 0.04088 0.04754 0.05456 0.05779
0.06594 0.07239 0.11248 0.13885 0.14656 0.15727 0.18441 0.20756
0.23472 0.24427 0.26026 0.28302 0.29756 0.30694 0.33766 0.36105
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-0.41171 -0.32191 -0.26006 -0.20106 -0.16512 -0.14098 -0.11442 -0.09079
-0.08265 -0.06605 -0.05282 -0.04120 -0.03428 -0.03094 -0.02602 -0.02043
-0.01431 -0.00370 0.00460 0.02594 0.03657 0.04152 0.05179 0.05654
0.06302 0.07501 0.11071 0.14080 0.15063 0.17064 0.18423 0.19627
0.21504 0.23234 0.25686 0.27735 0.30721 0.33779 0.36196 0.38543
kpt# 43, nband= 40, wtk= 0.00391, kpt= 0.3125 -0.3125 0.0625 (reduced coord)
-0.39585 -0.31947 -0.28301 -0.21987 -0.16289 -0.13270 -0.11736 -0.09014
-0.08138 -0.06615 -0.05943 -0.04685 -0.03321 -0.02708 -0.02078 -0.01522
-0.00932 -0.00099 0.00979 0.02489 0.02973 0.03451 0.04908 0.05189
0.06430 0.07612 0.10978 0.13704 0.16250 0.17023 0.18048 0.19542
0.21698 0.23043 0.25455 0.26317 0.33311 0.37070 0.39435 0.41307
kpt# 44, nband= 40, wtk= 0.00391, kpt= 0.4375 -0.3125 0.0625 (reduced coord)
-0.37413 -0.34083 -0.27499 -0.24575 -0.14928 -0.13236 -0.11740 -0.10099
-0.07704 -0.06819 -0.05836 -0.05239 -0.03251 -0.02892 -0.01380 -0.00964
-0.00640 -0.00119 0.01376 0.01856 0.02781 0.03011 0.04748 0.04846
0.06875 0.07355 0.11367 0.12647 0.16370 0.16721 0.18392 0.19525
0.21634 0.22991 0.26427 0.29943 0.35259 0.37393 0.38685 0.40332
kpt# 45, nband= 40, wtk= 0.00391, kpt= -0.4375 -0.3125 0.0625 (reduced coord)
-0.37340 -0.34292 -0.26949 -0.24985 -0.15025 -0.13221 -0.11682 -0.10150
-0.07617 -0.06852 -0.05818 -0.05247 -0.03239 -0.02891 -0.01334 -0.00927
-0.00696 -0.00171 0.01411 0.01836 0.02823 0.02958 0.04755 0.04839
0.06853 0.07371 0.11572 0.12411 0.16176 0.16897 0.18596 0.19458
0.21610 0.22950 0.26484 0.29936 0.35529 0.37383 0.38874 0.39800
kpt# 46, nband= 40, wtk= 0.00391, kpt= -0.3125 -0.3125 0.0625 (reduced coord)
-0.39546 -0.32412 -0.27433 -0.22442 -0.16414 -0.13224 -0.11808 -0.09058
-0.07994 -0.06546 -0.05983 -0.04630 -0.03321 -0.02725 -0.02035 -0.01496
-0.00950 -0.00156 0.00998 0.02468 0.02973 0.03424 0.04903 0.05189
0.06407 0.07631 0.11118 0.13548 0.16016 0.17092 0.18300 0.19575
0.21678 0.23085 0.25555 0.26310 0.33701 0.36915 0.39189 0.41044
kpt# 47, nband= 40, wtk= 0.00391, kpt= -0.1875 -0.3125 0.0625 (reduced coord)
-0.41153 -0.32424 -0.25291 -0.20695 -0.16556 -0.14092 -0.11535 -0.09081
-0.08106 -0.06561 -0.05292 -0.04045 -0.03455 -0.03114 -0.02589 -0.02014
-0.01411 -0.00397 0.00437 0.02595 0.03636 0.04149 0.05170 0.05658
0.06273 0.07534 0.11137 0.14067 0.14982 0.16937 0.18600 0.19411
0.21751 0.23369 0.25786 0.27634 0.31138 0.33666 0.36113 0.38347
kpt# 48, nband= 40, wtk= 0.00391, kpt= -0.0625 -0.3125 0.0625 (reduced coord)
-0.41980 -0.32822 -0.23172 -0.20159 -0.16191 -0.13499 -0.11846 -0.10227
-0.07965 -0.06668 -0.04536 -0.04062 -0.03490 -0.03193 -0.02905 -0.02400
-0.01940 -0.00670 0.00048 0.02497 0.04078 0.04763 0.05460 0.05771
0.06561 0.07284 0.11214 0.13970 0.14773 0.15567 0.18552 0.20491
0.23528 0.24775 0.25985 0.28437 0.29818 0.30917 0.33440 0.35994
kpt# 49, nband= 40, wtk= 0.00391, kpt= 0.0625 -0.1875 0.0625 (reduced coord)
-0.43652 -0.29282 -0.24491 -0.20797 -0.15824 -0.12680 -0.11703 -0.09995
-0.08209 -0.05960 -0.04837 -0.03965 -0.03780 -0.03374 -0.03075 -0.02803
-0.02009 -0.01437 -0.00167 0.03655 0.04196 0.05151 0.05496 0.05727
0.06976 0.07893 0.10030 0.14478 0.15647 0.17048 0.17552 0.19955
0.22592 0.24126 0.25569 0.27767 0.29159 0.31677 0.34105 0.35661
kpt# 50, nband= 40, wtk= 0.00391, kpt= 0.1875 -0.1875 0.0625 (reduced coord)
-0.42812 -0.29611 -0.26291 -0.20112 -0.15920 -0.13540 -0.11936 -0.09538
-0.07824 -0.06167 -0.05158 -0.03858 -0.03574 -0.03306 -0.02926 -0.02265
-0.01876 -0.01052 0.00159 0.03548 0.03805 0.04630 0.05271 0.05738
0.06627 0.07898 0.10388 0.14109 0.15454 0.16847 0.17990 0.19349
0.22915 0.24236 0.24944 0.27295 0.29418 0.31138 0.35048 0.38295
prteigrs : prtvol=0 or 1, do not print more k-points.
,Min el dens= 1.4362E-03 el/bohr^3 at reduced coord. 0.1296 0.6296 0.8704
, next min= 1.5261E-03 el/bohr^3 at reduced coord. 0.6296 0.8704 0.1296
,Max el dens= 7.4957E-01 el/bohr^3 at reduced coord. 0.1111 0.7222 0.8889
, next max= 7.4945E-01 el/bohr^3 at reduced coord. 0.2778 0.3889 0.3889
---------------------------------------------------------------------- ----------
Components of total free energy (in Hartree) :
Kinetic energy = 1.08553079477297E+02
Hartree energy = 1.56965597004114E+01
XC energy =-5.06936904180152E+01
Ewald energy =-1.04476713553167E+02
PspCore energy = 2.28142013509739E+01
Loc. psp. energy= 5.15092001581015E+00
NL psp energy=-1.15511753921526E+02
Etotal=-1.18467397348216E+02
Other information on the energy :
Total energy(eV)=-3.22366176964245E+03 ; Band energy (Ha)= -3.7816216364E+00
---------------------------------------------------------------------- ----------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.56284182E-06 sigma(3 2)= -1.25066103E-05
sigma(2 2)= -2.78981818E-06 sigma(3 1)= 1.24847096E-05
sigma(3 3)= -1.05582917E-06 sigma(2 1)= 1.20510775E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.3150E-01 GPa]
- sigma(1 1)= -2.81348464E-01 sigma(3 2)= -3.67957104E-01
- sigma(2 2)= -8.20792681E-02 sigma(3 1)= 3.67312765E-01
- sigma(3 3)= -3.10635606E-02 sigma(2 1)= 3.54554870E-01
====================================================================== ==========
== DATASET 2 ==================================================================
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 8.3806335 0.0000000 0.0000000 G(1)= 0.1193227 0.0000000 0.0000000
R(2)= 0.0000000 8.3864651 0.0000000 G(2)= 0.0000000 0.1192398 0.0000000
R(3)= 0.0000000 0.0000000 8.3871745 G(3)= 0.0000000 0.0000000 0.1192297
Unit cell volume ucvol= 5.8948325E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 54 54 54
ecut(hartree)= 50.000 => boxcut(ratio)= 2.02268
---------------------------------------------------------------------- ----------
-inwffil : will read wavefunctions from disk file Fe4Si3GeDOSxo_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 4958, make ikpt,npw= 1 4958
- newkpt: read input wf with ikpt,npw= 2 9931, make ikpt,npw= 2 9931
- newkpt: read input wf with ikpt,npw= 3 9987, make ikpt,npw= 3 9987
- newkpt: read input wf with ikpt,npw= 4 9974, make ikpt,npw= 4 9974
- newkpt: read input wf with ikpt,npw= 5 4965, make ikpt,npw= 5 4965
- newkpt: read input wf with ikpt,npw= 6 9935, make ikpt,npw= 6 9935
- newkpt: read input wf with ikpt,npw= 7 9965, make ikpt,npw= 7 9965
- newkpt: read input wf with ikpt,npw= 8 9966, make ikpt,npw= 8 9966
- newkpt: read input wf with ikpt,npw= 9 9944, make ikpt,npw= 9 9944
- newkpt: read input wf with ikpt,npw= 10 9964, make ikpt,npw= 10 9964
- newkpt: read input wf with ikpt,npw= 11 9944, make ikpt,npw= 11 9944
- newkpt: read input wf with ikpt,npw= 12 9966, make ikpt,npw= 12 9966
- newkpt: read input wf with ikpt,npw= 13 9965, make ikpt,npw= 13 9965
- newkpt: read input wf with ikpt,npw= 14 9979, make ikpt,npw= 14 9979
- newkpt: read input wf with ikpt,npw= 15 9970, make ikpt,npw= 15 9970
- newkpt: read input wf with ikpt,npw= 16 9963, make ikpt,npw= 16 9963
- newkpt: read input wf with ikpt,npw= 17 9950, make ikpt,npw= 17 9950
- newkpt: read input wf with ikpt,npw= 18 9954, make ikpt,npw= 18 9954
- newkpt: read input wf with ikpt,npw= 19 9950, make ikpt,npw= 19 9950
- newkpt: read input wf with ikpt,npw= 20 9963, make ikpt,npw= 20 9963
- newkpt: read input wf with ikpt,npw= 21 9970, make ikpt,npw= 21 9970
- newkpt: read input wf with ikpt,npw= 22 9976, make ikpt,npw= 22 9976
- newkpt: read input wf with ikpt,npw= 23 9952, make ikpt,npw= 23 9952
- newkpt: read input wf with ikpt,npw= 24 9948, make ikpt,npw= 24 9948
- newkpt: read input wf with ikpt,npw= 25 9959, make ikpt,npw= 25 9959
- newkpt: read input wf with ikpt,npw= 26 9970, make ikpt,npw= 26 9970
- newkpt: read input wf with ikpt,npw= 27 9959, make ikpt,npw= 27 9959
- newkpt: read input wf with ikpt,npw= 28 9948, make ikpt,npw= 28 9948
- newkpt: read input wf with ikpt,npw= 29 9952, make ikpt,npw= 29 9952
- newkpt: read input wf with ikpt,npw= 30 4965, make ikpt,npw= 30 4965
- newkpt: read input wf with ikpt,npw= 31 9966, make ikpt,npw= 31 9966
- newkpt: read input wf with ikpt,npw= 32 9954, make ikpt,npw= 32 9954
- newkpt: read input wf with ikpt,npw= 33 9974, make ikpt,npw= 33 9974
- newkpt: read input wf with ikpt,npw= 34 4986, make ikpt,npw= 34 4986
- newkpt: read input wf with ikpt,npw= 35 9935, make ikpt,npw= 35 9935
- newkpt: read input wf with ikpt,npw= 36 9965, make ikpt,npw= 36 9965
- newkpt: read input wf with ikpt,npw= 37 9966, make ikpt,npw= 37 9966
- newkpt: read input wf with ikpt,npw= 38 9946, make ikpt,npw= 38 9946
- newkpt: read input wf with ikpt,npw= 39 9964, make ikpt,npw= 39 9964
- newkpt: read input wf with ikpt,npw= 40 9946, make ikpt,npw= 40 9946
- newkpt: read input wf with ikpt,npw= 41 9966, make ikpt,npw= 41 9966
- newkpt: read input wf with ikpt,npw= 42 9965, make ikpt,npw= 42 9965
- newkpt: read input wf with ikpt,npw= 43 9961, make ikpt,npw= 43 9961
- newkpt: read input wf with ikpt,npw= 44 9950, make ikpt,npw= 44 9950
- newkpt: read input wf with ikpt,npw= 45 9960, make ikpt,npw= 45 9960
- newkpt: read input wf with ikpt,npw= 46 9973, make ikpt,npw= 46 9973
- newkpt: read input wf with ikpt,npw= 47 9976, make ikpt,npw= 47 9976
- newkpt: read input wf with ikpt,npw= 48 9973, make ikpt,npw= 48 9973
- newkpt: read input wf with ikpt,npw= 49 9960, make ikpt,npw= 49 9960
- newkpt: read input wf with ikpt,npw= 50 9950, make ikpt,npw= 50 9950
- newkpt : prtvol=0 or 1, do not print more k-points.
====================================================================== ==========
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
3.28E-15 8.95E-15 4.15E-15 4.47E-15 5.86E-15 9.19E-15 9.67E-15 5.25E-15
5.16E-15 9.51E-15 7.64E-15 3.71E-15 7.30E-15 5.62E-15 7.93E-15 9.89E-15
6.42E-15 5.35E-15 8.16E-15 5.83E-15 4.39E-15 8.25E-15 4.36E-15 6.05E-15
3.85E-15 9.16E-15 8.38E-15 8.78E-15 4.63E-15 9.17E-15 6.95E-15 8.43E-15
3.39E-15 8.07E-15 8.00E-15 8.78E-15 9.15E-15 8.41E-15 1.76E-13 1.99E-06
-4.4825E-01 -2.5806E-01 -2.3662E-01 -2.3629E-01 -1.3617E-01 -1.3471E-01
-1.3462E-01 -7.3455E-02 -7.0184E-02 -7.0027E-02 -5.1151E-02 -4.7325E-02
-4.7123E-02 -3.4166E-02 -3.4130E-02 -3.4000E-02 -1.5975E-02 -1.3681E-02
-1.3493E-02 4.7149E-02 4.8229E-02 4.8415E-02 5.6786E-02 5.6860E-02
8.0839E-02 8.2335E-02 8.2413E-02 1.6359E-01 1.7452E-01 1.7474E-01
1.9612E-01 1.9639E-01 2.2168E-01 2.2395E-01 2.2403E-01 2.6663E-01
3.1255E-01 3.1287E-01 3.1449E-01 3.6956E-01
prteigrs : nnsclo,ikpt= 1000 1 max resid (incl. the buffer)= 1.98850E-06
Non-SCF case, kpt 2 ( 0.12500 0.00000 0.00000), residuals and eigenvalues=
6.28E-15 3.03E-15 5.39E-15 9.12E-15 3.19E-15 6.06E-15 7.47E-15 5.58E-15
4.87E-15 8.22E-15 7.93E-15 8.13E-15 5.10E-15 5.13E-15 7.74E-15 6.72E-15
6.52E-15 4.88E-15 5.32E-15 3.90E-15 5.07E-15 3.69E-15 4.70E-15 4.71E-15
5.93E-15 8.49E-15 8.26E-15 8.44E-15 7.25E-15 6.03E-15 4.58E-15 5.55E-15
6.10E-15 5.70E-15 8.59E-15 9.04E-15 6.68E-15 9.39E-15 8.98E-12 1.10E-05
-4.4396E-01 -2.7599E-01 -2.4077E-01 -2.1940E-01 -1.5237E-01 -1.3242E-01
-1.1243E-01 -9.5071E-02 -8.1707E-02 -5.4603E-02 -4.8631E-02 -4.6497E-02
-4.0994E-02 -3.5307E-02 -3.2389E-02 -3.1991E-02 -1.9578E-02 -1.5238E-02
-6.1699E-03 4.2344E-02 4.3994E-02 5.3831E-02 5.5493E-02 5.6663E-02
7.4054E-02 8.0015E-02 9.2805E-02 1.5351E-01 1.6260E-01 1.7629E-01
1.8056E-01 2.0289E-01 2.2745E-01 2.2953E-01 2.3361E-01 2.8176E-01
2.8879E-01 3.2914E-01 3.4170E-01 3.5764E-01
prteigrs : nnsclo,ikpt= 1000 2 max resid (incl. the buffer)= 1.10141E-05
Non-SCF case, kpt 3 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
5.47E-15 6.91E-15 5.56E-15 4.16E-15 5.32E-15 3.98E-15 9.26E-15 3.66E-15
4.98E-15 9.81E-15 6.74E-15 4.90E-15 5.33E-15 5.72E-15 7.87E-15 7.92E-15
8.01E-15 6.18E-15 5.09E-15 2.26E-15 6.52E-15 3.86E-15 3.57E-15 4.52E-15
4.85E-15 7.70E-15 6.13E-15 6.51E-15 7.50E-15 7.83E-15 9.38E-15 2.76E-15
9.26E-15 9.76E-15 9.29E-15 5.06E-15 6.44E-15 8.91E-15 2.34E-12 6.63E-10
-4.3125E-01 -3.1037E-01 -2.3370E-01 -2.0349E-01 -1.6090E-01 -1.2620E-01
-1.1666E-01 -1.0039E-01 -8.8125E-02 -6.4746E-02 -4.3267E-02 -4.1352E-02
-3.4244E-02 -3.3332E-02 -3.0981E-02 -2.6538E-02 -1.9262E-02 -1.3576E-02
-1.0850E-03 3.0394E-02 4.1925E-02 5.1965E-02 5.6367E-02 5.6829E-02
6.8781E-02 7.4889E-02 1.0901E-01 1.4278E-01 1.4820E-01 1.6016E-01
1.7530E-01 2.1332E-01 2.3563E-01 2.3763E-01 2.5514E-01 2.8433E-01
3.0428E-01 3.1714E-01 3.3133E-01 3.4208E-01
prteigrs : nnsclo,ikpt= 1000 3 max resid (incl. the buffer)= 6.63041E-10
Non-SCF case, kpt 4 ( 0.37500 0.00000 0.00000), residuals and eigenvalues=
5.15E-15 9.47E-15 9.52E-15 5.31E-15 3.86E-15 4.16E-15 9.17E-15 2.94E-15
9.55E-15 6.90E-15 3.95E-15 7.20E-15 9.06E-15 5.50E-15 6.88E-15 6.57E-15
5.17E-15 4.24E-15 9.35E-15 1.95E-15 4.57E-15 7.50E-15 9.77E-15 5.14E-15
5.85E-15 4.94E-15 5.33E-15 6.05E-15 6.59E-15 7.06E-15 8.61E-15 7.57E-15
7.89E-15 8.31E-15 9.29E-15 7.80E-15 5.73E-15 9.28E-15 3.53E-14 4.83E-07
-4.1074E-01 -3.4689E-01 -2.2198E-01 -1.9513E-01 -1.6158E-01 -1.2920E-01
-1.2373E-01 -1.1378E-01 -7.1094E-02 -7.0137E-02 -4.8323E-02 -3.9351E-02
-3.2876E-02 -3.2372E-02 -3.0634E-02 -2.9307E-02 -1.8316E-02 -4.9537E-03
2.5203E-03 2.0364E-02 4.1868E-02 4.7897E-02 5.6299E-02 5.6776E-02
6.5725E-02 6.8209E-02 1.1684E-01 1.3397E-01 1.3840E-01 1.4747E-01
2.0722E-01 2.2686E-01 2.4424E-01 2.4670E-01 2.6923E-01 2.8302E-01
2.8915E-01 2.9347E-01 3.0890E-01 3.6750E-01
prteigrs : nnsclo,ikpt= 1000 4 max resid (incl. the buffer)= 4.83391E-07
Non-SCF case, kpt 5 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
5.19E-15 4.66E-15 3.98E-15 3.22E-15 9.55E-15 2.91E-15 4.86E-15 7.21E-15
4.61E-15 3.47E-15 9.91E-15 4.71E-15 3.89E-15 5.66E-15 6.87E-15 9.73E-15
7.20E-15 9.40E-15 7.70E-15 5.65E-15 8.96E-15 7.73E-15 8.74E-15 7.36E-15
5.06E-15 3.84E-15 3.03E-15 4.77E-15 5.00E-15 4.94E-15 8.07E-15 7.51E-15
5.42E-15 5.75E-15 5.23E-15 5.94E-15 8.48E-15 9.80E-15 5.89E-15 5.11E-15
-3.8910E-01 -3.7429E-01 -2.1228E-01 -1.9950E-01 -1.4814E-01 -1.4699E-01
-1.2004E-01 -1.1961E-01 -6.6044E-02 -6.5133E-02 -4.7560E-02 -4.5761E-02
-3.4711E-02 -3.3878E-02 -3.1663E-02 -3.1517E-02 -1.0320E-02 -1.0175E-02
1.2179E-02 1.2834E-02 4.4008E-02 4.4460E-02 5.7019E-02 5.7376E-02
6.3877E-02 6.4201E-02 1.2278E-01 1.2341E-01 1.3784E-01 1.4216E-01
2.3891E-01 2.4400E-01 2.4767E-01 2.5134E-01 2.6398E-01 2.6814E-01
2.8691E-01 2.9095E-01 3.1374E-01 3.2151E-01
Non-SCF case, kpt 6 ( 0.00000 0.12500 0.00000), residuals and eigenvalues=
8.34E-15 9.12E-15 9.20E-15 4.43E-15 4.02E-15 6.25E-15 6.71E-15 5.58E-15
5.61E-15 7.19E-15 6.28E-15 4.27E-15 8.77E-15 5.92E-15 5.65E-15 9.96E-15
8.84E-15 4.92E-15 4.62E-15 3.00E-15 7.55E-15 7.39E-15 6.45E-15 9.65E-15
6.25E-15 8.52E-15 4.27E-15 9.19E-15 8.20E-15 9.34E-15 7.63E-15 5.94E-15
9.77E-15 4.32E-15 9.58E-15 9.10E-15 9.64E-15 7.15E-15 1.15E-13 1.08E-05
-4.4397E-01 -2.7614E-01 -2.4062E-01 -2.1938E-01 -1.5235E-01 -1.3238E-01
-1.1244E-01 -9.5079E-02 -8.1741E-02 -5.4596E-02 -4.8645E-02 -4.6305E-02
-4.1119E-02 -3.5330E-02 -3.2421E-02 -3.1988E-02 -1.9533E-02 -1.5281E-02
-6.1934E-03 4.2182E-02 4.4064E-02 5.3926E-02 5.5442E-02 5.6721E-02
7.4084E-02 8.0001E-02 9.2772E-02 1.5354E-01 1.6260E-01 1.7625E-01
1.8054E-01 2.0296E-01 2.2769E-01 2.2964E-01 2.3345E-01 2.8170E-01
2.8880E-01 3.2927E-01 3.4174E-01 3.5738E-01
prteigrs : nnsclo,ikpt= 1000 6 max resid (incl. the buffer)= 1.07610E-05
Non-SCF case, kpt 7 ( 0.12500 0.12500 0.00000), residuals and eigenvalues=
1.66E-15 2.81E-15 9.86E-15 7.10E-15 6.62E-15 1.92E-15 5.45E-15 5.17E-15
5.26E-15 7.33E-15 8.09E-15 4.26E-15 7.89E-15 6.24E-15 6.92E-15 3.57E-15
4.93E-15 8.88E-15 4.23E-15 7.09E-15 5.47E-15 8.80E-15 6.71E-15 5.86E-15
5.43E-15 9.89E-15 6.90E-15 7.10E-15 8.31E-15 3.93E-15 5.53E-15 7.27E-15
8.73E-15 7.10E-15 3.24E-15 5.51E-15 6.30E-15 7.96E-15 1.72E-12 1.24E-08
-4.3968E-01 -2.8438E-01 -2.4465E-01 -2.1359E-01 -1.5724E-01 -1.2624E-01
-1.1519E-01 -1.0356E-01 -7.6251E-02 -5.6206E-02 -5.2322E-02 -4.1418E-02
-3.7777E-02 -3.3449E-02 -3.2723E-02 -2.8875E-02 -2.1675E-02 -1.3689E-02
-3.0212E-03 4.0466E-02 4.2236E-02 5.1388E-02 5.5612E-02 5.6403E-02
7.0554E-02 8.1421E-02 9.5376E-02 1.4808E-01 1.5887E-01 1.7690E-01
1.7896E-01 1.9061E-01 2.2949E-01 2.3315E-01 2.5509E-01 2.8331E-01
2.8645E-01 3.1050E-01 3.4002E-01 3.5748E-01
prteigrs : nnsclo,ikpt= 1000 7 max resid (incl. the buffer)= 1.24324E-08
Non-SCF case, kpt 8 ( 0.25000 0.12500 0.00000), residuals and eigenvalues=
2.89E-15 6.84E-15 8.14E-15 3.42E-15 8.18E-15 6.89E-15 6.59E-15 9.30E-15
4.87E-15 3.96E-15 7.62E-15 3.64E-15 9.77E-15 4.22E-15 4.04E-15 3.62E-15
9.02E-15 7.34E-15 2.95E-15 4.45E-15 9.24E-15 6.96E-15 7.69E-15 6.79E-15
7.38E-15 3.71E-15 7.82E-15 9.36E-15 9.27E-15 6.96E-15 5.66E-15 8.90E-15
8.72E-15 9.01E-15 7.69E-15 5.90E-15 9.87E-15 9.25E-15 2.08E-07 4.67E-08
-4.2701E-01 -3.0997E-01 -2.4497E-01 -2.0228E-01 -1.6035E-01 -1.3642E-01
-1.1508E-01 -9.9712E-02 -8.1143E-02 -6.3554E-02 -4.5959E-02 -3.9499E-02
-3.6659E-02 -3.2251E-02 -2.8186E-02 -2.4464E-02 -1.9227E-02 -1.0364E-02
5.2579E-04 3.0596E-02 4.0589E-02 4.7160E-02 5.4647E-02 5.7236E-02
6.6216E-02 7.6773E-02 1.0665E-01 1.4586E-01 1.5090E-01 1.6612E-01
1.7526E-01 1.9490E-01 2.2137E-01 2.5975E-01 2.6632E-01 2.6953E-01
2.8905E-01 3.0129E-01 3.6188E-01 3.7109E-01
prteigrs : nnsclo,ikpt= 1000 8 max resid (incl. the buffer)= 2.07584E-07
Non-SCF case, kpt 9 ( 0.37500 0.12500 0.00000), residuals and eigenvalues=
4.53E-15 3.36E-15 5.16E-15 3.20E-15 3.98E-15 7.11E-15 8.04E-15 3.61E-15
2.96E-15 4.93E-15 6.26E-15 4.72E-15 4.38E-15 5.07E-15 5.41E-15 6.61E-15
9.35E-15 9.80E-15 7.92E-15 5.94E-15 2.96E-15 6.27E-15 2.41E-15 7.33E-15
8.24E-15 8.10E-15 9.75E-15 6.92E-15 9.81E-15 6.38E-15 8.38E-15 9.28E-15
7.03E-15 3.47E-15 9.23E-15 7.30E-15 8.34E-15 3.43E-15 8.20E-13 1.15E-08
-4.0661E-01 -3.4405E-01 -2.3381E-01 -2.0272E-01 -1.5862E-01 -1.3999E-01
-1.1464E-01 -1.1237E-01 -7.4767E-02 -6.5413E-02 -4.5068E-02 -3.9286E-02
-3.5504E-02 -3.1212E-02 -3.0002E-02 -2.3945E-02 -1.7080E-02 -4.8334E-03
4.5822E-03 2.0603E-02 4.0206E-02 4.3589E-02 5.4423E-02 5.6706E-02
6.3246E-02 6.9902E-02 1.1669E-01 1.4144E-01 1.4211E-01 1.5346E-01
1.9457E-01 2.1529E-01 2.2530E-01 2.3929E-01 2.4598E-01 2.9722E-01
3.0475E-01 3.2073E-01 3.4094E-01 3.7374E-01
prteigrs : nnsclo,ikpt= 1000 9 max resid (incl. the buffer)= 1.15304E-08
Non-SCF case, kpt 10 ( 0.50000 0.12500 0.00000), residuals and eigenvalues=
5.76E-15 2.61E-15 7.22E-15 4.03E-15 4.96E-15 7.55E-15 6.24E-15 4.62E-15
4.60E-15 4.45E-15 8.53E-15 6.81E-15 5.97E-15 7.53E-15 8.52E-15 5.61E-15
7.62E-15 6.36E-15 8.89E-15 5.38E-15 2.98E-15 4.12E-15 7.88E-15 4.36E-15
6.88E-15 5.43E-15 5.08E-15 5.27E-15 8.00E-15 8.43E-15 9.91E-15 9.71E-15
9.63E-15 6.01E-15 8.78E-15 7.94E-15 7.49E-15 8.74E-15 2.66E-13 7.63E-13
-3.8535E-01 -3.7042E-01 -2.2371E-01 -2.1175E-01 -1.4654E-01 -1.4415E-01
-1.1963E-01 -1.1922E-01 -6.6999E-02 -6.6389E-02 -4.3147E-02 -4.1201E-02
-3.5977E-02 -3.5395E-02 -2.8140E-02 -2.7792E-02 -1.0236E-02 -9.6653E-03
1.3005E-02 1.3643E-02 4.1140E-02 4.1607E-02 5.5369E-02 5.5840E-02
6.4058E-02 6.4354E-02 1.2777E-01 1.3065E-01 1.4121E-01 1.4423E-01
2.1249E-01 2.1754E-01 2.2743E-01 2.2967E-01 2.7558E-01 2.7908E-01
3.1931E-01 3.2408E-01 3.3809E-01 3.4452E-01
prteigrs : nnsclo,ikpt= 1000 10 max resid (incl. the buffer)= 7.62623E-13
Non-SCF case, kpt 11 ( -0.37500 0.12500 0.00000), residuals and eigenvalues=
4.81E-15 2.87E-15 4.97E-15 7.48E-15 8.60E-15 7.30E-15 3.10E-15 5.47E-15
4.70E-15 4.31E-15 4.64E-15 5.37E-15 8.21E-15 9.71E-15 7.39E-15 7.24E-15
7.68E-15 5.86E-15 7.41E-15 5.43E-15 3.89E-15 4.82E-15 3.99E-15 7.19E-15
8.58E-15 8.37E-15 9.23E-15 8.56E-15 8.96E-15 7.14E-15 8.73E-15 8.39E-15
4.46E-15 9.79E-15 5.13E-15 8.84E-15 6.71E-15 4.49E-15 1.20E-10 2.61E-06
-4.0679E-01 -3.4315E-01 -2.3869E-01 -1.9822E-01 -1.5739E-01 -1.4055E-01
-1.1388E-01 -1.1322E-01 -7.5564E-02 -6.5870E-02 -4.4814E-02 -3.9075E-02
-3.5492E-02 -3.1311E-02 -2.9549E-02 -2.4365E-02 -1.7557E-02 -4.2950E-03
4.3644E-03 2.0739E-02 4.0521E-02 4.3453E-02 5.4279E-02 5.7009E-02
6.3513E-02 6.9561E-02 1.1759E-01 1.3698E-01 1.4443E-01 1.5406E-01
1.9584E-01 2.1525E-01 2.2437E-01 2.3794E-01 2.4658E-01 2.9662E-01
3.0282E-01 3.1908E-01 3.4612E-01 3.7304E-01
prteigrs : nnsclo,ikpt= 1000 11 max resid (incl. the buffer)= 2.61249E-06
Non-SCF case, kpt 12 ( -0.25000 0.12500 0.00000), residuals and eigenvalues=
3.25E-15 8.63E-15 9.24E-15 3.59E-15 3.82E-15 3.70E-15 3.03E-15 7.93E-15
5.59E-15 3.06E-15 3.70E-15 4.37E-15 5.14E-15 4.14E-15 9.33E-15 7.41E-15
4.51E-15 9.04E-15 4.01E-15 5.26E-15 6.66E-15 5.79E-15 4.63E-15 4.84E-15
5.33E-15 7.95E-15 4.73E-15 7.84E-15 7.27E-15 5.96E-15 9.97E-15 6.17E-15
6.95E-15 9.55E-15 8.52E-15 6.94E-15 5.50E-15 4.97E-15 1.45E-07 1.91E-06
-4.2710E-01 -3.0758E-01 -2.5230E-01 -1.9646E-01 -1.6049E-01 -1.3571E-01
-1.1406E-01 -1.0027E-01 -8.2475E-02 -6.4351E-02 -4.5481E-02 -3.9808E-02
-3.6491E-02 -3.2244E-02 -2.7808E-02 -2.4735E-02 -1.9639E-02 -1.0531E-02
8.7696E-04 3.0589E-02 4.0948E-02 4.7102E-02 5.4600E-02 5.7545E-02
6.6586E-02 7.6281E-02 1.0724E-01 1.4184E-01 1.5309E-01 1.6608E-01
1.7550E-01 1.9646E-01 2.2085E-01 2.5774E-01 2.6858E-01 2.7003E-01
2.8531E-01 2.9833E-01 3.6207E-01 3.7627E-01
prteigrs : nnsclo,ikpt= 1000 12 max resid (incl. the buffer)= 1.91122E-06
Non-SCF case, kpt 13 ( -0.12500 0.12500 0.00000), residuals and eigenvalues=
8.97E-15 3.56E-15 8.81E-15 5.64E-15 4.82E-15 4.51E-15 4.71E-15 5.03E-15
5.68E-15 3.68E-15 8.08E-15 5.52E-15 8.24E-15 3.92E-15 4.36E-15 4.37E-15
4.74E-15 9.10E-15 4.60E-15 9.38E-15 6.78E-15 9.56E-15 9.75E-15 5.19E-15
4.85E-15 4.54E-15 7.46E-15 6.65E-15 7.87E-15 6.55E-15 9.10E-15 9.08E-15
4.71E-15 7.96E-15 9.54E-15 6.76E-15 4.75E-15 9.36E-15 3.38E-12 2.82E-07
-4.3972E-01 -2.7937E-01 -2.5555E-01 -2.0729E-01 -1.5695E-01 -1.2695E-01
-1.1392E-01 -1.0258E-01 -7.8063E-02 -5.7128E-02 -5.2188E-02 -4.1472E-02
-3.7392E-02 -3.3202E-02 -3.2789E-02 -2.8991E-02 -2.0975E-02 -1.4950E-02
-2.5153E-03 4.0664E-02 4.2025E-02 5.1372E-02 5.5706E-02 5.6666E-02
7.1030E-02 8.0487E-02 9.6050E-02 1.4812E-01 1.5519E-01 1.7784E-01
1.8104E-01 1.9241E-01 2.2905E-01 2.3265E-01 2.5424E-01 2.7973E-01
2.8890E-01 3.0780E-01 3.3624E-01 3.6043E-01
prteigrs : nnsclo,ikpt= 1000 13 max resid (incl. the buffer)= 2.82053E-07
Non-SCF case, kpt 14 ( 0.00000 0.25000 0.00000), residuals and eigenvalues=
4.34E-15 8.86E-15 6.38E-15 5.76E-15 6.16E-15 3.59E-15 6.80E-15 5.20E-15
6.17E-15 4.47E-15 3.45E-15 6.39E-15 3.23E-15 5.70E-15 9.03E-15 5.71E-15
6.84E-15 8.79E-15 7.21E-15 5.07E-15 7.79E-15 5.30E-15 3.99E-15 9.49E-15
9.50E-15 9.58E-15 4.32E-15 5.78E-15 9.01E-15 6.95E-15 3.84E-15 8.96E-15
9.37E-15 9.57E-15 8.64E-15 4.76E-15 6.98E-15 8.26E-15 1.04E-11 1.06E-10
-4.3127E-01 -3.1055E-01 -2.3353E-01 -2.0341E-01 -1.6091E-01 -1.2617E-01
-1.1655E-01 -1.0039E-01 -8.8214E-02 -6.4713E-02 -4.3144E-02 -4.1364E-02
-3.4290E-02 -3.3305E-02 -3.0999E-02 -2.6642E-02 -1.9277E-02 -1.3566E-02
-1.1668E-03 3.0255E-02 4.2011E-02 5.1955E-02 5.6450E-02 5.6886E-02
6.8835E-02 7.4882E-02 1.0894E-01 1.4285E-01 1.4814E-01 1.6025E-01
1.7512E-01 2.1351E-01 2.3602E-01 2.3778E-01 2.5505E-01 2.8444E-01
3.0418E-01 3.1724E-01 3.3136E-01 3.4209E-01
prteigrs : nnsclo,ikpt= 1000 14 max resid (incl. the buffer)= 1.05869E-10
Non-SCF case, kpt 15 ( 0.12500 0.25000 0.00000), residuals and eigenvalues=
4.41E-15 7.53E-15 8.53E-15 5.56E-15 6.92E-15 4.30E-15 5.51E-15 3.06E-15
7.58E-15 8.57E-15 2.91E-15 9.50E-15 6.48E-15 8.05E-15 4.38E-15 2.44E-15
8.19E-15 6.67E-15 7.97E-15 4.12E-15 5.73E-15 6.24E-15 7.79E-15 4.31E-15
9.48E-15 9.64E-15 8.22E-15 8.56E-15 7.10E-15 9.01E-15 6.20E-15 8.15E-15
6.48E-15 7.84E-15 3.10E-15 5.68E-15 9.64E-15 9.93E-15 1.18E-09 7.15E-06
-4.2703E-01 -3.1013E-01 -2.4471E-01 -2.0235E-01 -1.6068E-01 -1.3599E-01
-1.1785E-01 -9.0842E-02 -8.6509E-02 -6.2846E-02 -5.0532E-02 -3.7763E-02
-3.6063E-02 -3.1094E-02 -3.0235E-02 -2.2893E-02 -1.9966E-02 -9.6050E-03
5.6621E-04 3.0950E-02 3.9524E-02 4.7938E-02 5.4517E-02 5.7397E-02
6.6062E-02 7.6895E-02 1.0782E-01 1.4279E-01 1.4998E-01 1.7039E-01
1.7284E-01 1.9259E-01 2.2963E-01 2.5754E-01 2.6134E-01 2.6810E-01
2.9199E-01 3.0760E-01 3.5388E-01 3.7312E-01
prteigrs : nnsclo,ikpt= 1000 15 max resid (incl. the buffer)= 7.14744E-06
Non-SCF case, kpt 16 ( 0.25000 0.25000 0.00000), residuals and eigenvalues=
8.16E-15 4.59E-15 7.85E-15 3.64E-15 7.07E-15 2.94E-15 9.50E-15 7.24E-15
4.21E-15 9.14E-15 6.27E-15 9.79E-15 5.28E-15 8.11E-15 3.98E-15 3.81E-15
8.08E-15 5.54E-15 2.95E-15 8.74E-15 8.72E-15 5.95E-15 3.61E-15 7.49E-15
9.95E-15 6.85E-15 5.30E-15 6.52E-15 9.87E-15 6.99E-15 6.69E-15 6.56E-15
8.53E-15 4.92E-15 7.90E-15 3.72E-15 9.28E-15 9.85E-15 2.16E-07 4.23E-09
-4.1456E-01 -3.1378E-01 -2.6474E-01 -2.0441E-01 -1.5901E-01 -1.4694E-01
-1.1095E-01 -9.5439E-02 -7.8240E-02 -6.3772E-02 -5.5768E-02 -4.0830E-02
-3.3396E-02 -3.0745E-02 -2.3309E-02 -1.9468E-02 -1.6775E-02 -4.0465E-03
3.8199E-03 3.0298E-02 3.3534E-02 4.0627E-02 5.2205E-02 5.5924E-02
6.2684E-02 7.6769E-02 1.1134E-01 1.4452E-01 1.5659E-01 1.6244E-01
1.7620E-01 1.9470E-01 2.2863E-01 2.3648E-01 2.4954E-01 2.5294E-01
3.1900E-01 3.2646E-01 3.9236E-01 3.9618E-01
prteigrs : nnsclo,ikpt= 1000 16 max resid (incl. the buffer)= 2.15508E-07
Non-SCF case, kpt 17 ( 0.37500 0.25000 0.00000), residuals and eigenvalues=
2.23E-15 3.15E-15 8.79E-15 3.50E-15 7.81E-15 4.25E-15 4.81E-15 5.84E-15
5.36E-15 3.24E-15 4.01E-15 3.63E-15 6.55E-15 7.95E-15 5.11E-15 5.63E-15
9.65E-15 8.11E-15 8.63E-15 6.32E-15 4.09E-15 6.11E-15 3.40E-15 5.11E-15
5.47E-15 9.42E-15 8.71E-15 9.95E-15 7.91E-15 6.92E-15 8.07E-15 9.86E-15
8.86E-15 9.93E-15 6.60E-15 5.75E-15 8.83E-15 8.18E-15 1.53E-09 8.62E-07
-3.9458E-01 -3.3620E-01 -2.6227E-01 -2.2322E-01 -1.5064E-01 -1.3993E-01
-1.1420E-01 -1.0632E-01 -7.4995E-02 -6.4578E-02 -5.4110E-02 -4.4663E-02
-3.5613E-02 -2.8254E-02 -1.8945E-02 -1.5270E-02 -1.2868E-02 -3.4479E-03
9.4117E-03 2.1261E-02 3.3172E-02 3.5476E-02 5.0353E-02 5.2685E-02
6.3735E-02 7.3373E-02 1.1735E-01 1.3589E-01 1.5861E-01 1.6860E-01
1.7928E-01 2.0313E-01 2.1416E-01 2.2400E-01 2.3206E-01 2.9466E-01
3.4382E-01 3.5730E-01 3.8171E-01 4.0258E-01
prteigrs : nnsclo,ikpt= 1000 17 max resid (incl. the buffer)= 8.62127E-07
Non-SCF case, kpt 18 ( 0.50000 0.25000 0.00000), residuals and eigenvalues=
6.75E-15 3.47E-15 5.18E-15 7.21E-15 7.48E-15 6.49E-15 8.57E-15 9.06E-15
8.30E-15 6.08E-15 7.10E-15 7.25E-15 3.41E-15 7.95E-15 5.81E-15 5.68E-15
5.68E-15 9.80E-15 8.21E-15 7.47E-15 7.44E-15 9.27E-15 3.78E-15 2.99E-15
3.14E-15 4.43E-15 7.32E-15 6.52E-15 6.49E-15 3.03E-15 8.58E-15 9.44E-15
6.69E-15 9.62E-15 5.38E-15 7.17E-15 9.67E-15 7.75E-15 2.97E-09 6.22E-08
-3.7451E-01 -3.5910E-01 -2.5093E-01 -2.4023E-01 -1.3793E-01 -1.3468E-01
-1.1936E-01 -1.1888E-01 -6.8422E-02 -6.8175E-02 -5.0735E-02 -4.9491E-02
-3.2715E-02 -3.2601E-02 -1.5070E-02 -1.4454E-02 -8.5201E-03 -7.6096E-03
1.4707E-02 1.5282E-02 3.3153E-02 3.3848E-02 5.0153E-02 5.0557E-02
6.7982E-02 6.8349E-02 1.2386E-01 1.2744E-01 1.6566E-01 1.6664E-01
1.8371E-01 1.8767E-01 2.1071E-01 2.1217E-01 2.8488E-01 2.8769E-01
3.5998E-01 3.6279E-01 3.8412E-01 3.8828E-01
prteigrs : nnsclo,ikpt= 1000 18 max resid (incl. the buffer)= 6.21579E-08
Non-SCF case, kpt 19 ( -0.37500 0.25000 0.00000), residuals and eigenvalues=
5.99E-15 4.25E-15 5.94E-15 8.44E-15 9.05E-15 5.16E-15 2.47E-15 7.27E-15
6.76E-15 7.63E-15 4.03E-15 4.67E-15 8.62E-15 8.14E-15 4.91E-15 8.76E-15
9.91E-15 5.34E-15 8.37E-15 9.44E-15 7.68E-15 7.09E-15 4.33E-15 9.17E-15
5.55E-15 9.05E-15 6.90E-15 4.66E-15 6.43E-15 4.31E-15 5.37E-15 3.59E-15
6.50E-15 7.95E-15 8.81E-15 8.17E-15 9.27E-15 9.73E-15 1.41E-11 1.97E-08
-3.9503E-01 -3.3365E-01 -2.6884E-01 -2.1859E-01 -1.4900E-01 -1.4080E-01
-1.1328E-01 -1.0708E-01 -7.5491E-02 -6.5174E-02 -5.3813E-02 -4.5342E-02
-3.5453E-02 -2.8096E-02 -1.8536E-02 -1.5629E-02 -1.3527E-02 -2.5367E-03
9.0488E-03 2.1395E-02 3.3391E-02 3.5550E-02 5.0269E-02 5.2891E-02
6.3928E-02 7.3086E-02 1.1583E-01 1.3894E-01 1.5653E-01 1.7029E-01
1.7905E-01 1.9947E-01 2.1548E-01 2.2338E-01 2.3304E-01 2.9402E-01
3.4198E-01 3.5562E-01 3.8232E-01 4.0263E-01
prteigrs : nnsclo,ikpt= 1000 19 max resid (incl. the buffer)= 1.97253E-08
Non-SCF case, kpt 20 ( -0.25000 0.25000 0.00000), residuals and eigenvalues=
8.92E-15 4.08E-15 3.94E-15 3.75E-15 9.01E-15 8.12E-15 1.89E-15 1.54E-15
6.95E-15 5.91E-15 3.55E-15 4.32E-15 4.52E-15 5.83E-15 6.33E-15 5.55E-15
6.76E-15 5.11E-15 6.87E-15 8.97E-15 3.73E-15 2.42E-15 7.16E-15 8.22E-15
5.00E-15 7.37E-15 5.39E-15 8.63E-15 8.45E-15 9.80E-15 9.69E-15 7.43E-15
3.52E-15 6.43E-15 8.76E-15 3.54E-15 6.18E-15 9.71E-15 2.18E-07 4.61E-06
-4.1478E-01 -3.0853E-01 -2.7464E-01 -1.9877E-01 -1.5836E-01 -1.4683E-01
-1.1025E-01 -9.5591E-02 -7.9292E-02 -6.4732E-02 -5.5696E-02 -4.1587E-02
-3.3064E-02 -3.0527E-02 -2.3151E-02 -1.9141E-02 -1.7576E-02 -4.0601E-03
4.1439E-03 3.0169E-02 3.4013E-02 4.0621E-02 5.2184E-02 5.6242E-02
6.2942E-02 7.6261E-02 1.1088E-01 1.4493E-01 1.5763E-01 1.6181E-01
1.7636E-01 1.9509E-01 2.2332E-01 2.3871E-01 2.4995E-01 2.5257E-01
3.1616E-01 3.2548E-01 3.9102E-01 3.9939E-01
prteigrs : nnsclo,ikpt= 1000 20 max resid (incl. the buffer)= 4.60780E-06
Non-SCF case, kpt 21 ( -0.12500 0.25000 0.00000), residuals and eigenvalues=
5.20E-15 4.37E-15 8.22E-15 6.64E-15 6.57E-15 5.10E-15 7.25E-15 4.19E-15
3.35E-15 5.64E-15 5.76E-15 6.19E-15 3.76E-15 3.21E-15 5.72E-15 6.97E-15
9.22E-15 4.43E-15 6.14E-15 6.17E-15 4.47E-15 5.86E-15 6.49E-15 5.28E-15
5.26E-15 3.68E-15 9.03E-15 6.56E-15 9.54E-15 6.39E-15 8.56E-15 7.12E-15
8.26E-15 8.47E-15 9.93E-15 4.38E-15 6.49E-15 5.14E-15 2.26E-10 3.96E-06
-4.2712E-01 -3.0773E-01 -2.5210E-01 -1.9661E-01 -1.6068E-01 -1.3458E-01
-1.1792E-01 -9.0578E-02 -8.8248E-02 -6.2937E-02 -5.1031E-02 -3.7734E-02
-3.6262E-02 -3.0862E-02 -3.0084E-02 -2.3445E-02 -1.9523E-02 -1.0139E-02
1.0491E-03 3.0962E-02 3.9542E-02 4.7886E-02 5.4580E-02 5.7562E-02
6.6524E-02 7.6280E-02 1.0793E-01 1.4292E-01 1.4979E-01 1.6772E-01
1.7511E-01 1.9513E-01 2.2739E-01 2.5338E-01 2.6223E-01 2.6965E-01
2.9006E-01 3.0659E-01 3.5272E-01 3.7555E-01
prteigrs : nnsclo,ikpt= 1000 21 max resid (incl. the buffer)= 3.96046E-06
Non-SCF case, kpt 22 ( 0.00000 0.37500 0.00000), residuals and eigenvalues=
3.77E-15 3.99E-15 8.92E-15 7.46E-15 4.52E-15 2.75E-15 3.92E-15 2.90E-15
3.68E-15 9.50E-15 4.72E-15 9.53E-15 6.04E-15 8.42E-15 6.91E-15 8.83E-15
4.33E-15 4.70E-15 6.49E-15 3.46E-15 3.55E-15 9.08E-15 8.62E-15 2.84E-15
7.95E-15 9.74E-15 9.27E-15 6.89E-15 3.24E-15 6.01E-15 5.59E-15 7.56E-15
7.68E-15 8.81E-15 8.77E-15 5.81E-15 9.32E-15 9.89E-15 1.18E-14 4.17E-07
-4.1079E-01 -3.4704E-01 -2.2182E-01 -1.9502E-01 -1.6161E-01 -1.2921E-01
-1.2363E-01 -1.1368E-01 -7.1122E-02 -7.0159E-02 -4.8373E-02 -3.9265E-02
-3.2891E-02 -3.2362E-02 -3.0612E-02 -2.9325E-02 -1.8434E-02 -4.9529E-03
2.4122E-03 2.0296E-02 4.1932E-02 4.7920E-02 5.6377E-02 5.6858E-02
6.5781E-02 6.8214E-02 1.1679E-01 1.3386E-01 1.3854E-01 1.4762E-01
2.0693E-01 2.2713E-01 2.4464E-01 2.4696E-01 2.6937E-01 2.8306E-01
2.8912E-01 2.9353E-01 3.0896E-01 3.6724E-01
prteigrs : nnsclo,ikpt= 1000 22 max resid (incl. the buffer)= 4.17104E-07
Non-SCF case, kpt 23 ( 0.12500 0.37500 0.00000), residuals and eigenvalues=
8.70E-15 9.15E-15 4.71E-15 8.96E-15 6.11E-15 8.51E-15 6.91E-15 8.32E-15
7.35E-15 4.33E-15 4.17E-15 6.49E-15 6.86E-15 6.44E-15 8.30E-15 5.33E-15
8.36E-15 2.78E-15 5.59E-15 9.68E-15 4.71E-15 3.56E-15 5.39E-15 2.31E-15
7.56E-15 6.55E-15 9.78E-15 2.89E-15 8.51E-15 4.60E-15 5.42E-15 9.04E-15
6.14E-15 3.83E-15 5.28E-15 7.32E-15 5.63E-15 5.86E-15 2.10E-12 6.91E-14
-4.0665E-01 -3.4420E-01 -2.3342E-01 -2.0259E-01 -1.5930E-01 -1.4421E-01
-1.1297E-01 -1.0355E-01 -7.7032E-02 -6.6771E-02 -4.9859E-02 -4.0789E-02
-3.8144E-02 -3.0174E-02 -2.7449E-02 -2.2551E-02 -1.6448E-02 -4.1618E-03
4.8098E-03 2.0793E-02 3.9638E-02 4.3687E-02 5.4570E-02 5.7595E-02
6.3264E-02 7.0516E-02 1.1578E-01 1.3522E-01 1.4191E-01 1.5912E-01
2.0019E-01 2.0445E-01 2.3463E-01 2.3847E-01 2.4704E-01 2.9401E-01
3.0785E-01 3.2145E-01 3.4985E-01 3.5396E-01
prteigrs : nnsclo,ikpt= 1000 23 max resid (incl. the buffer)= 2.10231E-12
Non-SCF case, kpt 24 ( 0.25000 0.37500 0.00000), residuals and eigenvalues=
4.07E-15 8.66E-15 7.84E-15 8.34E-15 6.97E-15 6.92E-15 1.69E-15 9.03E-15
9.45E-15 3.29E-15 7.78E-15 9.24E-15 4.72E-15 8.94E-15 4.73E-15 5.95E-15
6.73E-15 8.97E-15 6.32E-15 7.57E-15 6.50E-15 8.84E-15 5.93E-15 4.76E-15
8.76E-15 5.77E-15 5.53E-15 8.45E-15 7.52E-15 5.19E-15 7.94E-15 7.82E-15
5.15E-15 8.67E-15 7.69E-15 6.24E-15 8.87E-15 9.62E-15 6.29E-14 1.86E-07
-3.9460E-01 -3.3632E-01 -2.6201E-01 -2.2308E-01 -1.5248E-01 -1.4432E-01
-1.0835E-01 -9.5688E-02 -7.6205E-02 -7.2445E-02 -5.7061E-02 -4.8740E-02
-3.0502E-02 -2.7975E-02 -2.3149E-02 -1.5402E-02 -1.1218E-02 -1.8823E-03
1.0107E-02 2.1488E-02 3.2930E-02 3.5761E-02 5.0679E-02 5.3376E-02
6.4195E-02 7.4900E-02 1.1287E-01 1.3284E-01 1.5627E-01 1.7382E-01
1.8087E-01 2.0415E-01 2.1547E-01 2.1975E-01 2.4036E-01 2.9503E-01
3.4520E-01 3.5137E-01 3.6526E-01 4.0781E-01
prteigrs : nnsclo,ikpt= 1000 24 max resid (incl. the buffer)= 1.85974E-07
Non-SCF case, kpt 25 ( 0.37500 0.37500 0.00000), residuals and eigenvalues=
8.41E-15 8.25E-15 4.69E-15 5.17E-15 4.78E-15 3.51E-15 3.59E-15 3.35E-15
2.59E-15 9.16E-15 4.34E-15 5.18E-15 8.08E-15 6.97E-15 5.17E-15 9.85E-15
3.06E-15 4.74E-15 7.20E-15 9.24E-15 6.93E-15 7.09E-15 5.78E-15 5.16E-15
3.93E-15 9.79E-15 7.24E-15 3.04E-15 6.94E-15 7.98E-15 4.31E-15 5.52E-15
7.09E-15 8.60E-15 9.64E-15 7.10E-15 7.73E-15 9.37E-15 8.74E-14 3.90E-10
-3.7564E-01 -3.3249E-01 -2.8275E-01 -2.5175E-01 -1.3926E-01 -1.3263E-01
-1.1261E-01 -9.8893E-02 -8.0949E-02 -6.9911E-02 -6.3796E-02 -5.6597E-02
-3.0367E-02 -2.5293E-02 -1.4808E-02 -9.8204E-03 -2.9898E-03 7.6816E-04
1.3462E-02 1.9582E-02 2.4803E-02 2.8246E-02 4.7317E-02 4.8208E-02
6.9488E-02 7.7669E-02 1.0998E-01 1.2389E-01 1.5772E-01 1.7764E-01
1.8102E-01 1.8530E-01 2.1634E-01 2.4878E-01 2.6254E-01 2.7581E-01
3.6235E-01 3.7767E-01 3.8811E-01 4.0804E-01
prteigrs : nnsclo,ikpt= 1000 25 max resid (incl. the buffer)= 3.90407E-10
Non-SCF case, kpt 26 ( 0.50000 0.37500 0.00000), residuals and eigenvalues=
2.38E-15 5.96E-15 5.58E-15 3.93E-15 5.78E-15 4.79E-15 7.44E-15 3.31E-15
2.65E-15 3.15E-15 5.06E-15 6.71E-15 3.63E-15 3.81E-15 3.12E-15 5.25E-15
3.08E-15 4.70E-15 6.38E-15 6.67E-15 7.86E-15 7.87E-15 8.55E-15 3.97E-15
4.67E-15 4.44E-15 9.00E-15 3.04E-15 4.86E-15 8.25E-15 4.76E-15 7.12E-15
6.86E-15 5.97E-15 5.29E-15 7.84E-15 6.01E-15 9.04E-15 8.30E-13 1.44E-13
-3.5874E-01 -3.4193E-01 -2.8066E-01 -2.7136E-01 -1.2473E-01 -1.2262E-01
-1.1637E-01 -1.1530E-01 -7.6635E-02 -7.5288E-02 -6.2638E-02 -6.1335E-02
-2.8420E-02 -2.8089E-02 -6.4789E-03 -5.4371E-03 -9.9229E-04 -1.1837E-04
1.4894E-02 1.5473E-02 2.3228E-02 2.4165E-02 4.6114E-02 4.6310E-02
7.4898E-02 7.5519E-02 1.1234E-01 1.1488E-01 1.6246E-01 1.6755E-01
1.8032E-01 1.8131E-01 2.3516E-01 2.3731E-01 2.9240E-01 2.9481E-01
3.5703E-01 3.5971E-01 3.8821E-01 3.9367E-01
prteigrs : nnsclo,ikpt= 1000 26 max resid (incl. the buffer)= 8.29723E-13
Non-SCF case, kpt 27 ( -0.37500 0.37500 0.00000), residuals and eigenvalues=
5.47E-15 3.52E-15 3.98E-15 5.06E-15 5.36E-15 8.06E-15 3.67E-15 9.09E-15
6.76E-15 3.59E-15 9.21E-15 2.85E-15 7.36E-15 6.35E-15 5.60E-15 4.47E-15
6.98E-15 4.21E-15 6.21E-15 3.48E-15 6.27E-15 6.23E-15 9.98E-15 9.97E-15
8.83E-15 2.29E-15 1.00E-14 5.05E-15 9.29E-15 7.11E-15 8.89E-15 7.83E-15
7.88E-15 3.35E-15 8.55E-15 6.97E-15 4.19E-15 6.27E-15 3.02E-11 1.85E-09
-3.7656E-01 -3.2743E-01 -2.9154E-01 -2.4706E-01 -1.3903E-01 -1.3263E-01
-1.1029E-01 -1.0039E-01 -8.2078E-02 -6.9932E-02 -6.3882E-02 -5.6550E-02
-3.0398E-02 -2.5370E-02 -1.4531E-02 -9.9630E-03 -3.2444E-03 1.3287E-03
1.3000E-02 1.9816E-02 2.4531E-02 2.8709E-02 4.7343E-02 4.8225E-02
6.9683E-02 7.7515E-02 1.0782E-01 1.2584E-01 1.6244E-01 1.7357E-01
1.7942E-01 1.8459E-01 2.1811E-01 2.4964E-01 2.5980E-01 2.7622E-01
3.6159E-01 3.7750E-01 3.9024E-01 4.0554E-01
prteigrs : nnsclo,ikpt= 1000 27 max resid (incl. the buffer)= 1.84736E-09
Non-SCF case, kpt 28 ( -0.25000 0.37500 0.00000), residuals and eigenvalues=
2.39E-15 3.64E-15 6.24E-15 5.43E-15 9.67E-15 4.09E-15 2.27E-15 3.49E-15
7.44E-15 8.69E-15 6.42E-15 6.06E-15 6.96E-15 8.37E-15 4.83E-15 6.29E-15
6.09E-15 3.48E-15 4.94E-15 6.26E-15 5.15E-15 6.02E-15 5.55E-15 5.35E-15
4.17E-15 6.25E-15 2.84E-15 9.98E-15 7.64E-15 7.95E-15 9.60E-15 5.15E-15
8.78E-15 3.00E-15 6.51E-15 8.50E-15 8.77E-15 8.02E-15 1.69E-12 6.60E-07
-3.9505E-01 -3.3376E-01 -2.6867E-01 -2.1834E-01 -1.5165E-01 -1.4438E-01
-1.0665E-01 -9.7192E-02 -7.6912E-02 -7.2726E-02 -5.7097E-02 -4.9252E-02
-3.0629E-02 -2.7457E-02 -2.3067E-02 -1.5212E-02 -1.1758E-02 -1.6944E-03
1.0117E-02 2.1585E-02 3.2967E-02 3.5884E-02 5.0758E-02 5.3443E-02
6.4362E-02 7.4532E-02 1.1150E-01 1.3374E-01 1.5937E-01 1.7323E-01
1.8095E-01 2.0057E-01 2.1524E-01 2.2111E-01 2.3862E-01 2.9493E-01
3.4306E-01 3.5016E-01 3.6797E-01 4.0899E-01
prteigrs : nnsclo,ikpt= 1000 28 max resid (incl. the buffer)= 6.59610E-07
Non-SCF case, kpt 29 ( -0.12500 0.37500 0.00000), residuals and eigenvalues=
4.55E-15 2.85E-15 4.21E-15 7.04E-15 6.29E-15 4.38E-15 4.09E-15 4.36E-15
3.91E-15 5.27E-15 3.93E-15 4.30E-15 4.15E-15 5.39E-15 4.47E-15 3.20E-15
3.85E-15 3.88E-15 7.79E-15 7.16E-15 3.13E-15 8.80E-15 3.17E-15 9.89E-15
6.42E-15 8.51E-15 8.02E-15 7.84E-15 5.22E-15 7.15E-15 8.69E-15 5.91E-15
8.17E-15 3.89E-15 7.94E-15 3.54E-15 8.01E-15 6.78E-15 3.75E-12 1.09E-11
-4.0683E-01 -3.4329E-01 -2.3842E-01 -1.9797E-01 -1.5899E-01 -1.4321E-01
-1.1208E-01 -1.0585E-01 -7.7007E-02 -6.6835E-02 -4.9778E-02 -4.1334E-02
-3.8005E-02 -3.0283E-02 -2.7355E-02 -2.2301E-02 -1.6790E-02 -4.0579E-03
4.9586E-03 2.0806E-02 3.9677E-02 4.3666E-02 5.4614E-02 5.7594E-02
6.3485E-02 7.0184E-02 1.1507E-01 1.3571E-01 1.4228E-01 1.6022E-01
1.9967E-01 2.0540E-01 2.3177E-01 2.3709E-01 2.4749E-01 2.9449E-01
3.0590E-01 3.2118E-01 3.5091E-01 3.5582E-01
prteigrs : nnsclo,ikpt= 1000 29 max resid (incl. the buffer)= 1.09027E-11
Non-SCF case, kpt 30 ( 0.00000 0.50000 0.00000), residuals and eigenvalues=
2.04E-15 3.81E-15 2.77E-15 6.91E-15 7.62E-15 7.84E-15 4.29E-15 3.35E-15
5.78E-15 8.41E-15 3.83E-15 6.68E-15 8.43E-15 7.21E-15 5.10E-15 5.67E-15
9.46E-15 7.53E-15 4.00E-15 8.77E-15 6.83E-15 9.22E-15 7.14E-15 5.41E-15
3.37E-15 8.47E-15 4.24E-15 9.62E-15 7.73E-15 9.45E-15 5.48E-15 9.02E-15
5.58E-15 6.13E-15 4.44E-15 8.63E-15 8.53E-15 7.44E-15 8.29E-15 8.77E-15
-3.8914E-01 -3.7445E-01 -2.1213E-01 -1.9939E-01 -1.4822E-01 -1.4698E-01
-1.2000E-01 -1.1939E-01 -6.6147E-02 -6.5144E-02 -4.7619E-02 -4.5757E-02
-3.4613E-02 -3.3888E-02 -3.1752E-02 -3.1399E-02 -1.0447E-02 -1.0228E-02
1.2137E-02 1.2783E-02 4.4032E-02 4.4528E-02 5.7116E-02 5.7456E-02
6.3871E-02 6.4265E-02 1.2280E-01 1.2322E-01 1.3803E-01 1.4230E-01
2.3911E-01 2.4441E-01 2.4794E-01 2.5145E-01 2.6406E-01 2.6805E-01
2.8682E-01 2.9100E-01 3.1349E-01 3.2124E-01
Non-SCF case, kpt 31 ( 0.12500 0.50000 0.00000), residuals and eigenvalues=
4.99E-15 3.97E-15 8.22E-15 7.70E-15 4.29E-15 7.25E-15 3.01E-15 6.90E-15
4.01E-15 5.99E-15 9.44E-15 2.92E-15 6.33E-15 5.68E-15 7.16E-15 8.75E-15
4.04E-15 3.18E-15 4.34E-15 8.87E-15 6.65E-15 4.71E-15 4.24E-15 8.33E-15
3.79E-15 2.76E-15 5.17E-15 7.19E-15 7.50E-15 3.33E-15 8.48E-15 6.80E-15
4.63E-15 7.22E-15 4.47E-15 5.41E-15 7.59E-15 6.91E-15 9.67E-15 7.76E-15
-3.8538E-01 -3.7057E-01 -2.2339E-01 -2.1128E-01 -1.4963E-01 -1.4922E-01
-1.1341E-01 -1.1130E-01 -6.8176E-02 -6.7390E-02 -5.0370E-02 -4.8910E-02
-3.3319E-02 -3.2553E-02 -2.6757E-02 -2.6248E-02 -9.3572E-03 -9.0355E-03
1.3194E-02 1.3860E-02 4.0803E-02 4.1298E-02 5.6191E-02 5.6665E-02
6.4587E-02 6.4814E-02 1.2282E-01 1.2339E-01 1.4630E-01 1.5034E-01
2.1368E-01 2.1743E-01 2.2660E-01 2.2949E-01 2.7985E-01 2.8258E-01
3.1987E-01 3.2103E-01 3.3218E-01 3.3996E-01
Non-SCF case, kpt 32 ( 0.25000 0.50000 0.00000), residuals and eigenvalues=
2.90E-15 5.38E-15 3.89E-15 7.56E-15 6.19E-15 8.11E-15 7.91E-15 7.59E-15
6.08E-15 6.90E-15 3.12E-15 3.02E-15 9.09E-15 5.42E-15 9.31E-15 9.90E-15
8.53E-15 4.87E-15 8.56E-15 7.02E-15 4.39E-15 5.19E-15 3.41E-15 2.21E-15
9.54E-15 8.57E-15 8.12E-15 8.26E-15 5.27E-15 8.35E-15 8.76E-15 6.71E-15
6.67E-15 6.77E-15 5.68E-15 4.47E-15 7.07E-15 9.25E-15 1.51E-10 7.07E-10
-3.7452E-01 -3.5924E-01 -2.5065E-01 -2.3999E-01 -1.4413E-01 -1.4393E-01
-1.0565E-01 -1.0246E-01 -7.3554E-02 -7.2928E-02 -5.7800E-02 -5.6531E-02
-2.7286E-02 -2.6632E-02 -2.0280E-02 -1.9997E-02 -5.3823E-03 -4.8062E-03
1.5060E-02 1.6012E-02 3.3401E-02 3.4086E-02 5.0979E-02 5.1410E-02
6.9693E-02 7.0128E-02 1.1811E-01 1.1919E-01 1.6591E-01 1.7107E-01
1.8667E-01 1.8925E-01 2.1361E-01 2.1673E-01 2.8688E-01 2.9014E-01
3.4608E-01 3.4775E-01 3.8130E-01 3.8896E-01
prteigrs : nnsclo,ikpt= 1000 32 max resid (incl. the buffer)= 7.07239E-10
Non-SCF case, kpt 33 ( 0.37500 0.50000 0.00000), residuals and eigenvalues=
3.50E-15 7.22E-15 3.97E-15 4.10E-15 6.67E-15 9.31E-15 2.78E-15 5.68E-15
7.76E-15 2.97E-15 3.19E-15 2.88E-15 3.70E-15 9.14E-15 5.49E-15 6.41E-15
6.11E-15 7.79E-15 6.31E-15 7.85E-15 4.08E-15 7.61E-15 1.81E-15 8.20E-15
7.10E-15 8.54E-15 9.26E-15 8.41E-15 3.31E-15 9.79E-15 5.18E-15 3.17E-15
4.22E-15 7.01E-15 4.67E-15 7.39E-15 7.16E-15 6.81E-15 5.98E-11 1.59E-10
-3.5873E-01 -3.4203E-01 -2.8049E-01 -2.7137E-01 -1.3161E-01 -1.3120E-01
-1.0203E-01 -9.8900E-02 -8.4854E-02 -8.3844E-02 -6.2967E-02 -6.1929E-02
-2.5748E-02 -2.5394E-02 -1.2009E-02 -1.1139E-02 3.1057E-03 3.7263E-03
1.3094E-02 1.4489E-02 2.4722E-02 2.5675E-02 4.6347E-02 4.6592E-02
7.6486E-02 7.7147E-02 1.0938E-01 1.1107E-01 1.6143E-01 1.6691E-01
1.8111E-01 1.8235E-01 2.4134E-01 2.4323E-01 2.9204E-01 2.9608E-01
3.4178E-01 3.4257E-01 3.9739E-01 4.0291E-01
prteigrs : nnsclo,ikpt= 1000 33 max resid (incl. the buffer)= 1.58624E-10
Non-SCF case, kpt 34 ( 0.50000 0.50000 0.00000), residuals and eigenvalues=
5.68E-15 8.30E-15 3.30E-15 4.81E-15 5.93E-15 7.54E-15 2.04E-15 5.27E-15
7.02E-15 8.78E-15 5.02E-15 5.03E-15 5.14E-15 8.84E-15 7.66E-15 7.67E-15
6.69E-15 7.07E-15 4.60E-15 4.00E-15 4.70E-15 7.88E-15 4.23E-15 6.21E-15
9.41E-15 7.44E-15 8.00E-15 4.05E-15 4.58E-15 3.83E-15 3.14E-15 4.78E-15
5.48E-15 7.57E-15 9.40E-15 4.55E-15 4.24E-15 7.62E-15 7.43E-14 5.62E-14
-3.4819E-01 -3.2890E-01 -2.9686E-01 -2.8911E-01 -1.2210E-01 -1.2131E-01
-1.0074E-01 -9.9217E-02 -9.4886E-02 -9.2493E-02 -6.4274E-02 -6.3268E-02
-2.6267E-02 -2.5741E-02 -5.0288E-03 -3.8318E-03 7.6728E-03 8.5482E-03
1.0257E-02 1.0822E-02 1.9377E-02 2.0281E-02 4.4810E-02 4.4969E-02
8.0358E-02 8.1208E-02 1.0389E-01 1.0601E-01 1.5684E-01 1.6190E-01
1.7968E-01 1.8085E-01 2.6588E-01 2.6820E-01 3.0462E-01 3.0752E-01
3.2734E-01 3.2888E-01 3.7764E-01 3.8289E-01
prteigrs : nnsclo,ikpt= 1000 34 max resid (incl. the buffer)= 7.43365E-14
Non-SCF case, kpt 35 ( 0.00000 0.00000 0.12500), residuals and eigenvalues=
4.35E-15 8.11E-15 4.78E-15 4.25E-15 4.93E-15 7.32E-15 9.73E-15 7.11E-15
3.09E-15 7.44E-15 6.26E-15 6.03E-15 5.75E-15 7.46E-15 6.83E-15 8.41E-15
6.03E-15 7.26E-15 5.21E-15 9.66E-15 9.95E-15 8.15E-15 3.39E-15 6.35E-15
5.17E-15 5.82E-15 3.53E-15 8.14E-15 9.97E-15 9.53E-15 6.11E-15 6.02E-15
7.95E-15 3.21E-15 8.28E-15 4.97E-15 9.07E-15 6.29E-15 4.23E-13 6.32E-08
-4.4397E-01 -2.7620E-01 -2.4045E-01 -2.1949E-01 -1.5231E-01 -1.3243E-01
-1.1246E-01 -9.5062E-02 -8.1701E-02 -5.4664E-02 -4.8621E-02 -4.6386E-02
-4.0993E-02 -3.5263E-02 -3.2451E-02 -3.1999E-02 -1.9612E-02 -1.5208E-02
-6.2199E-03 4.2170E-02 4.4026E-02 5.3970E-02 5.5445E-02 5.6714E-02
7.4088E-02 7.9952E-02 9.2813E-02 1.5355E-01 1.6248E-01 1.7630E-01
1.8060E-01 2.0288E-01 2.2758E-01 2.2973E-01 2.3354E-01 2.8168E-01
2.8898E-01 3.2915E-01 3.4163E-01 3.5739E-01
prteigrs : nnsclo,ikpt= 1000 35 max resid (incl. the buffer)= 6.31511E-08
Non-SCF case, kpt 36 ( 0.12500 0.00000 0.12500), residuals and eigenvalues=
4.53E-15 3.40E-15 3.69E-15 4.09E-15 4.35E-15 2.78E-15 8.31E-15 1.32E-15
5.15E-15 7.13E-15 4.65E-15 6.19E-15 6.17E-15 8.89E-15 8.54E-15 6.31E-15
6.06E-15 6.54E-15 5.02E-15 9.17E-15 2.75E-15 4.85E-15 9.73E-15 8.31E-15
3.70E-15 5.93E-15 5.83E-15 5.07E-15 3.42E-15 9.41E-15 8.75E-15 9.17E-15
4.91E-15 4.10E-15 5.49E-15 5.53E-15 3.73E-15 8.78E-15 1.09E-11 1.19E-07
-4.3968E-01 -2.8446E-01 -2.4447E-01 -2.1365E-01 -1.5724E-01 -1.2632E-01
-1.1528E-01 -1.0350E-01 -7.6188E-02 -5.6269E-02 -5.2269E-02 -4.1348E-02
-3.7728E-02 -3.3467E-02 -3.2731E-02 -2.8863E-02 -2.1753E-02 -1.3624E-02
-3.0987E-03 4.0365E-02 4.2360E-02 5.1367E-02 5.5602E-02 5.6404E-02
7.0583E-02 8.1334E-02 9.5430E-02 1.4802E-01 1.5889E-01 1.7701E-01
1.7901E-01 1.9069E-01 2.2941E-01 2.3304E-01 2.5498E-01 2.8349E-01
2.8615E-01 3.1057E-01 3.4010E-01 3.5756E-01
prteigrs : nnsclo,ikpt= 1000 36 max resid (incl. the buffer)= 1.19459E-07
Non-SCF case, kpt 37 ( 0.25000 0.00000 0.12500), residuals and eigenvalues=
2.47E-15 7.71E-15 6.14E-15 5.06E-15 4.28E-15 9.08E-15 4.91E-15 3.13E-15
9.39E-15 4.50E-15 2.91E-15 4.09E-15 8.37E-15 6.41E-15 4.38E-15 8.30E-15
7.89E-15 6.14E-15 7.79E-15 5.97E-15 4.10E-15 6.87E-15 6.95E-15 8.11E-15
9.44E-15 5.91E-15 5.08E-15 9.54E-15 6.49E-15 9.84E-15 7.00E-15 5.06E-15
9.99E-15 9.16E-15 4.42E-15 9.70E-15 6.53E-15 5.74E-15 1.70E-09 6.17E-06
-4.2701E-01 -3.1003E-01 -2.4477E-01 -2.0240E-01 -1.6068E-01 -1.3607E-01
-1.1797E-01 -9.0879E-02 -8.6314E-02 -6.2911E-02 -5.0635E-02 -3.7668E-02
-3.6018E-02 -3.1080E-02 -3.0207E-02 -2.2824E-02 -1.9994E-02 -9.6390E-03
5.5749E-04 3.1091E-02 3.9428E-02 4.7954E-02 5.4444E-02 5.7365E-02
6.6045E-02 7.6828E-02 1.0794E-01 1.4273E-01 1.5012E-01 1.7023E-01
1.7295E-01 1.9257E-01 2.2957E-01 2.5740E-01 2.6120E-01 2.6780E-01
2.9202E-01 3.0751E-01 3.5395E-01 3.7337E-01
prteigrs : nnsclo,ikpt= 1000 37 max resid (incl. the buffer)= 6.17420E-06
Non-SCF case, kpt 38 ( 0.37500 0.00000 0.12500), residuals and eigenvalues=
5.02E-15 8.85E-15 4.66E-15 6.78E-15 6.13E-15 9.00E-15 8.03E-15 4.08E-15
7.99E-15 5.07E-15 3.58E-15 7.25E-15 5.31E-15 9.67E-15 5.76E-15 7.50E-15
8.75E-15 6.90E-15 8.37E-15 5.92E-15 8.72E-15 3.98E-15 4.04E-15 4.93E-15
9.66E-15 5.35E-15 8.63E-15 4.38E-15 7.49E-15 4.13E-15 9.90E-15 6.98E-15
8.92E-15 8.31E-15 3.26E-15 7.57E-15 5.89E-15 6.43E-15 1.01E-12 1.05E-12
-4.0660E-01 -3.4407E-01 -2.3354E-01 -2.0268E-01 -1.5928E-01 -1.4426E-01
-1.1308E-01 -1.0352E-01 -7.6933E-02 -6.6805E-02 -4.9992E-02 -4.0642E-02
-3.8121E-02 -3.0272E-02 -2.7410E-02 -2.2550E-02 -1.6392E-02 -4.1521E-03
4.8585E-03 2.0850E-02 3.9572E-02 4.3687E-02 5.4481E-02 5.7561E-02
6.3242E-02 7.0456E-02 1.1594E-01 1.3532E-01 1.4183E-01 1.5878E-01
2.0008E-01 2.0463E-01 2.3464E-01 2.3828E-01 2.4686E-01 2.9389E-01
3.0770E-01 3.2139E-01 3.4975E-01 3.5410E-01
prteigrs : nnsclo,ikpt= 1000 38 max resid (incl. the buffer)= 1.05003E-12
Non-SCF case, kpt 39 ( 0.50000 0.00000 0.12500), residuals and eigenvalues=
6.85E-15 3.55E-15 6.88E-15 7.07E-15 9.59E-15 4.55E-15 5.23E-15 3.33E-15
4.52E-15 4.23E-15 6.57E-15 8.30E-15 4.80E-15 6.71E-15 8.35E-15 8.62E-15
3.64E-15 6.62E-15 4.05E-15 4.55E-15 3.47E-15 3.09E-15 4.90E-15 9.19E-15
7.60E-15 7.29E-15 7.84E-15 3.03E-15 7.43E-15 9.85E-15 8.05E-15 7.66E-15
5.00E-15 3.89E-15 5.26E-15 3.49E-15 9.01E-15 7.77E-15 6.92E-15 4.09E-15
-3.8534E-01 -3.7042E-01 -2.2358E-01 -2.1135E-01 -1.4954E-01 -1.4927E-01
-1.1350E-01 -1.1134E-01 -6.8089E-02 -6.7339E-02 -5.0429E-02 -4.8911E-02
-3.3319E-02 -3.2605E-02 -2.6810E-02 -2.6239E-02 -9.2487E-03 -8.9904E-03
1.3223E-02 1.3890E-02 4.0774E-02 4.1252E-02 5.6062E-02 5.6657E-02
6.4612E-02 6.4734E-02 1.2285E-01 1.2358E-01 1.4605E-01 1.5018E-01
2.1357E-01 2.1719E-01 2.2642E-01 2.2940E-01 2.8006E-01 2.8296E-01
3.1980E-01 3.2095E-01 3.3209E-01 3.3984E-01
Non-SCF case, kpt 40 ( -0.37500 0.00000 0.12500), residuals and eigenvalues=
3.22E-15 6.92E-15 4.74E-15 4.11E-15 9.72E-15 7.85E-15 6.67E-15 7.82E-15
5.95E-15 3.43E-15 5.06E-15 6.28E-15 8.04E-15 5.62E-15 4.17E-15 4.83E-15
3.69E-15 5.51E-15 7.63E-15 7.26E-15 4.52E-15 5.04E-15 7.74E-15 5.74E-15
9.14E-15 5.56E-15 8.69E-15 7.76E-15 2.86E-15 9.65E-15 8.91E-15 5.44E-15
5.17E-15 9.05E-15 9.99E-15 7.47E-15 5.38E-15 9.26E-15 2.17E-12 4.47E-11
-4.0679E-01 -3.4314E-01 -2.3863E-01 -1.9805E-01 -1.5896E-01 -1.4317E-01
-1.1206E-01 -1.0595E-01 -7.7003E-02 -6.6818E-02 -4.9716E-02 -4.1404E-02
-3.8054E-02 -3.0240E-02 -2.7490E-02 -2.2250E-02 -1.6664E-02 -4.0674E-03
5.0377E-03 2.0872E-02 3.9624E-02 4.3613E-02 5.4583E-02 5.7500E-02
6.3422E-02 7.0221E-02 1.1505E-01 1.3590E-01 1.4202E-01 1.6011E-01
1.9975E-01 2.0522E-01 2.3169E-01 2.3699E-01 2.4747E-01 2.9457E-01
3.0583E-01 3.2102E-01 3.5071E-01 3.5605E-01
prteigrs : nnsclo,ikpt= 1000 40 max resid (incl. the buffer)= 4.46637E-11
Non-SCF case, kpt 41 ( -0.25000 0.00000 0.12500), residuals and eigenvalues=
5.52E-15 7.90E-15 9.51E-15 3.51E-15 4.38E-15 6.88E-15 8.50E-15 7.39E-15
2.77E-15 3.02E-15 2.98E-15 5.22E-15 8.87E-15 6.45E-15 4.04E-15 8.18E-15
4.70E-15 3.49E-15 3.16E-15 9.77E-15 3.45E-15 5.90E-15 4.48E-15 7.26E-15
8.45E-15 6.48E-15 7.80E-15 6.22E-15 3.28E-15 7.86E-15 6.89E-15 7.94E-15
4.87E-15 9.27E-15 5.96E-15 5.95E-15 5.53E-15 9.22E-15 1.15E-10 4.02E-06
-4.2711E-01 -3.0754E-01 -2.5232E-01 -1.9668E-01 -1.6064E-01 -1.3454E-01
-1.1789E-01 -9.0611E-02 -8.8284E-02 -6.2967E-02 -5.1058E-02 -3.7827E-02
-3.6171E-02 -3.0849E-02 -3.0155E-02 -2.3366E-02 -1.9433E-02 -1.0208E-02
1.1337E-03 3.1080E-02 3.9442E-02 4.7837E-02 5.4577E-02 5.7501E-02
6.6469E-02 7.6325E-02 1.0795E-01 1.4278E-01 1.4995E-01 1.6782E-01
1.7503E-01 1.9485E-01 2.2734E-01 2.5333E-01 2.6229E-01 2.6970E-01
2.9017E-01 3.0651E-01 3.5268E-01 3.7541E-01
prteigrs : nnsclo,ikpt= 1000 41 max resid (incl. the buffer)= 4.02393E-06
Non-SCF case, kpt 42 ( -0.12500 0.00000 0.12500), residuals and eigenvalues=
2.56E-15 9.28E-15 9.99E-15 4.97E-15 4.44E-15 6.31E-15 5.09E-15 3.95E-15
5.73E-15 4.25E-15 7.68E-15 6.91E-15 6.80E-15 5.59E-15 7.03E-15 4.31E-15
5.51E-15 7.72E-15 6.25E-15 4.50E-15 5.97E-15 5.36E-15 4.48E-15 3.29E-15
6.76E-15 6.15E-15 1.00E-14 5.32E-15 7.53E-15 9.24E-15 9.08E-15 9.75E-15
6.93E-15 9.60E-15 8.85E-15 9.52E-15 6.13E-15 6.18E-15 1.17E-11 5.08E-08
-4.3972E-01 -2.7936E-01 -2.5557E-01 -2.0733E-01 -1.5689E-01 -1.2694E-01
-1.1391E-01 -1.0251E-01 -7.8176E-02 -5.7167E-02 -5.2203E-02 -4.1530E-02
-3.7308E-02 -3.3144E-02 -3.2781E-02 -2.8986E-02 -2.0948E-02 -1.5026E-02
-2.4805E-03 4.0543E-02 4.2110E-02 5.1356E-02 5.5735E-02 5.6667E-02
7.0995E-02 8.0507E-02 9.6081E-02 1.4810E-01 1.5517E-01 1.7793E-01
1.8091E-01 1.9222E-01 2.2919E-01 2.3276E-01 2.5430E-01 2.7967E-01
2.8926E-01 3.0774E-01 3.3605E-01 3.6027E-01
prteigrs : nnsclo,ikpt= 1000 42 max resid (incl. the buffer)= 5.07642E-08
Non-SCF case, kpt 43 ( 0.00000 0.12500 0.12500), residuals and eigenvalues=
4.96E-15 8.38E-15 5.90E-15 7.82E-15 5.82E-15 1.72E-15 7.99E-15 1.14E-15
5.77E-15 5.28E-15 7.94E-15 9.94E-15 9.44E-15 5.71E-15 6.83E-15 5.95E-15
5.31E-15 6.99E-15 4.40E-15 7.87E-15 4.74E-15 9.64E-15 5.76E-15 4.02E-15
5.94E-15 3.58E-15 9.80E-15 7.58E-15 3.16E-15 6.58E-15 6.07E-15 9.01E-15
4.16E-15 5.99E-15 8.30E-15 5.76E-15 2.66E-15 6.49E-15 4.69E-13 4.23E-08
-4.3972E-01 -2.7947E-01 -2.5552E-01 -2.0722E-01 -1.5688E-01 -1.2697E-01
-1.1395E-01 -1.0250E-01 -7.8047E-02 -5.7157E-02 -5.2234E-02 -4.1453E-02
-3.7320E-02 -3.3207E-02 -3.2799E-02 -2.9013E-02 -2.0913E-02 -1.5087E-02
-2.5005E-03 4.0576E-02 4.2004E-02 5.1412E-02 5.5758E-02 5.6689E-02
7.1034E-02 8.0415E-02 9.6098E-02 1.4812E-01 1.5512E-01 1.7801E-01
1.8106E-01 1.9234E-01 2.2900E-01 2.3278E-01 2.5430E-01 2.7947E-01
2.8915E-01 3.0793E-01 3.3623E-01 3.6038E-01
prteigrs : nnsclo,ikpt= 1000 43 max resid (incl. the buffer)= 4.23210E-08
Non-SCF case, kpt 44 ( 0.12500 0.12500 0.12500), residuals and eigenvalues=
5.94E-15 6.87E-15 4.18E-15 2.85E-15 9.34E-15 9.68E-15 6.81E-15 7.42E-15
6.07E-15 6.21E-15 8.40E-15 9.13E-15 7.42E-15 5.79E-15 9.07E-15 4.69E-15
4.09E-15 6.57E-15 4.84E-15 4.41E-15 3.35E-15 4.66E-15 2.30E-15 7.19E-15
8.85E-15 4.38E-15 5.46E-15 2.76E-15 5.09E-15 5.72E-15 5.41E-15 7.19E-15
9.58E-15 2.91E-15 9.89E-15 9.25E-15 7.33E-15 6.11E-15 3.64E-06 1.65E-05
-4.3544E-01 -2.8741E-01 -2.5228E-01 -2.1213E-01 -1.5515E-01 -1.2593E-01
-1.2337E-01 -1.0160E-01 -7.2566E-02 -6.0622E-02 -4.6335E-02 -4.5212E-02
-3.6921E-02 -3.3940E-02 -3.0662E-02 -2.3967E-02 -2.1994E-02 -1.3098E-02
-5.8055E-04 3.9357E-02 4.1062E-02 4.9243E-02 5.2602E-02 5.7379E-02
6.8859E-02 8.1615E-02 9.7179E-02 1.4158E-01 1.5534E-01 1.7191E-01
1.8627E-01 1.9983E-01 2.1768E-01 2.3906E-01 2.5914E-01 2.6722E-01
3.0021E-01 3.0376E-01 3.6017E-01 3.6737E-01
prteigrs : nnsclo,ikpt= 1000 44 max resid (incl. the buffer)= 1.64924E-05
Non-SCF case, kpt 45 ( 0.25000 0.12500 0.12500), residuals and eigenvalues=
2.89E-15 4.91E-15 6.26E-15 7.24E-15 4.87E-15 8.68E-15 5.49E-15 6.37E-15
8.28E-15 3.66E-15 7.00E-15 6.13E-15 8.64E-15 8.56E-15 9.50E-15 6.02E-15
5.42E-15 7.18E-15 3.79E-15 8.73E-15 9.42E-15 2.63E-15 7.65E-15 4.30E-15
4.93E-15 9.32E-15 5.70E-15 2.66E-15 4.83E-15 5.61E-15 7.37E-15 5.20E-15
9.95E-15 7.13E-15 8.79E-15 8.69E-15 9.69E-15 7.13E-15 2.44E-13 5.94E-10
-4.2282E-01 -3.0921E-01 -2.4956E-01 -2.1087E-01 -1.6088E-01 -1.3396E-01
-1.2329E-01 -9.5076E-02 -7.7361E-02 -6.2690E-02 -4.7815E-02 -3.8567E-02
-3.6674E-02 -3.3889E-02 -2.8659E-02 -2.2238E-02 -1.4863E-02 -8.9834E-03
1.9102E-03 3.1242E-02 3.8614E-02 4.5555E-02 5.0562E-02 5.7515E-02
6.4742E-02 7.7937E-02 1.0597E-01 1.3860E-01 1.5444E-01 1.7154E-01
1.8032E-01 1.9550E-01 2.2619E-01 2.3513E-01 2.5112E-01 2.7763E-01
3.1285E-01 3.2691E-01 3.4134E-01 3.6175E-01
prteigrs : nnsclo,ikpt= 1000 45 max resid (incl. the buffer)= 5.93887E-10
Non-SCF case, kpt 46 ( 0.37500 0.12500 0.12500), residuals and eigenvalues=
2.37E-15 7.90E-15 4.55E-15 9.78E-15 7.73E-15 3.90E-15 7.77E-15 8.92E-15
3.48E-15 3.01E-15 8.08E-15 4.93E-15 3.69E-15 5.98E-15 8.98E-15 4.67E-15
5.22E-15 3.58E-15 9.85E-15 4.12E-15 6.57E-15 9.35E-15 9.46E-15 4.52E-15
8.58E-15 4.41E-15 7.27E-15 7.95E-15 6.79E-15 7.69E-15 5.13E-15 7.02E-15
9.58E-15 5.39E-15 9.35E-15 8.80E-15 4.32E-15 5.53E-15 1.37E-13 3.40E-10
-4.0251E-01 -3.4125E-01 -2.3824E-01 -2.1109E-01 -1.6970E-01 -1.4228E-01
-1.1626E-01 -9.4066E-02 -7.9739E-02 -6.5448E-02 -4.6824E-02 -3.8658E-02
-3.8234E-02 -3.1683E-02 -2.5792E-02 -2.3174E-02 -1.2904E-02 -4.3951E-03
6.7306E-03 2.1255E-02 3.8099E-02 4.1420E-02 5.1369E-02 5.6406E-02
6.2700E-02 7.1414E-02 1.1612E-01 1.3759E-01 1.4866E-01 1.5858E-01
1.8946E-01 2.0648E-01 2.1578E-01 2.4573E-01 2.6570E-01 2.8666E-01
3.0020E-01 3.4033E-01 3.5178E-01 3.7326E-01
prteigrs : nnsclo,ikpt= 1000 46 max resid (incl. the buffer)= 3.39608E-10
Non-SCF case, kpt 47 ( 0.50000 0.12500 0.12500), residuals and eigenvalues=
5.82E-15 3.48E-15 5.02E-15 9.34E-15 6.49E-15 7.84E-15 4.09E-15 5.20E-15
3.93E-15 5.58E-15 3.87E-15 9.27E-15 3.80E-15 4.93E-15 5.70E-15 8.63E-15
5.25E-15 9.10E-15 8.61E-15 9.36E-15 5.09E-15 9.68E-15 6.92E-15 6.95E-15
6.16E-15 5.45E-15 8.98E-15 5.51E-15 4.96E-15 4.18E-15 5.37E-15 5.78E-15
5.90E-15 3.74E-15 9.40E-15 5.89E-15 7.36E-15 6.24E-15 1.10E-09 1.28E-09
-3.8164E-01 -3.6658E-01 -2.2982E-01 -2.1754E-01 -1.5938E-01 -1.5818E-01
-1.0500E-01 -1.0353E-01 -7.1715E-02 -7.1089E-02 -4.5153E-02 -4.3274E-02
-3.4564E-02 -3.3812E-02 -2.5059E-02 -2.4795E-02 -8.9250E-03 -8.1097E-03
1.4184E-02 1.4865E-02 3.8650E-02 3.9252E-02 5.3601E-02 5.4243E-02
6.5180E-02 6.5488E-02 1.2880E-01 1.3038E-01 1.4466E-01 1.4843E-01
1.9324E-01 1.9665E-01 2.5139E-01 2.5444E-01 2.7198E-01 2.7433E-01
3.0644E-01 3.1394E-01 3.6934E-01 3.7421E-01
prteigrs : nnsclo,ikpt= 1000 47 max resid (incl. the buffer)= 1.27793E-09
Non-SCF case, kpt 48 ( -0.37500 0.12500 0.12500), residuals and eigenvalues=
2.94E-15 8.17E-15 6.28E-15 5.59E-15 7.53E-15 5.30E-15 6.21E-15 6.16E-15
9.32E-15 6.66E-15 3.83E-15 6.06E-15 5.26E-15 6.50E-15 8.17E-15 5.45E-15
6.65E-15 8.06E-15 6.82E-15 6.15E-15 8.35E-15 5.61E-15 7.17E-15 4.22E-15
8.92E-15 7.02E-15 7.36E-15 4.17E-15 9.10E-15 4.87E-15 9.83E-15 4.58E-15
6.09E-15 9.92E-15 6.53E-15 4.78E-15 8.17E-15 8.65E-15 1.56E-12 7.34E-12
-4.0289E-01 -3.3938E-01 -2.4671E-01 -2.0358E-01 -1.6925E-01 -1.4218E-01
-1.1497E-01 -9.5497E-02 -8.0367E-02 -6.5615E-02 -4.5277E-02 -3.9883E-02
-3.8668E-02 -3.2111E-02 -2.5458E-02 -2.3085E-02 -1.3456E-02 -3.8595E-03
6.6605E-03 2.1363E-02 3.8512E-02 4.1124E-02 5.1488E-02 5.6498E-02
6.2979E-02 7.1016E-02 1.1617E-01 1.3708E-01 1.4863E-01 1.5820E-01
1.9198E-01 2.0446E-01 2.1536E-01 2.4540E-01 2.6520E-01 2.8685E-01
2.9930E-01 3.4139E-01 3.5171E-01 3.7067E-01
prteigrs : nnsclo,ikpt= 1000 48 max resid (incl. the buffer)= 7.33604E-12
Non-SCF case, kpt 49 ( -0.25000 0.12500 0.12500), residuals and eigenvalues=
2.15E-15 4.00E-15 9.69E-15 6.48E-15 3.34E-15 8.09E-15 4.38E-15 4.26E-15
8.76E-15 5.26E-15 5.12E-15 6.77E-15 8.64E-15 5.20E-15 7.56E-15 4.09E-15
9.71E-15 8.16E-15 5.46E-15 3.52E-15 3.97E-15 7.37E-15 3.83E-15 2.27E-15
5.94E-15 5.47E-15 5.58E-15 7.19E-15 4.48E-15 3.39E-15 9.16E-15 8.45E-15
6.41E-15 5.07E-15 4.58E-15 8.74E-15 6.73E-15 7.25E-15 3.05E-13 2.09E-10
-4.2301E-01 -3.0411E-01 -2.6194E-01 -2.0398E-01 -1.5906E-01 -1.3156E-01
-1.2403E-01 -9.5835E-02 -7.8664E-02 -6.2933E-02 -4.7725E-02 -3.8694E-02
-3.7007E-02 -3.4548E-02 -2.8331E-02 -2.1945E-02 -1.5328E-02 -9.3157E-03
2.4765E-03 3.1095E-02 3.8997E-02 4.5434E-02 5.0824E-02 5.7829E-02
6.5102E-02 7.7180E-02 1.0651E-01 1.3951E-01 1.5013E-01 1.7097E-01
1.8071E-01 2.0092E-01 2.2371E-01 2.3363E-01 2.5175E-01 2.7800E-01
3.0949E-01 3.2439E-01 3.4154E-01 3.6339E-01
prteigrs : nnsclo,ikpt= 1000 49 max resid (incl. the buffer)= 2.09481E-10
Non-SCF case, kpt 50 ( -0.12500 0.12500 0.12500), residuals and eigenvalues=
3.69E-15 3.71E-15 6.37E-15 3.23E-15 4.11E-15 8.91E-15 4.21E-15 3.30E-15
9.85E-15 6.30E-15 3.75E-15 5.63E-15 5.47E-15 9.04E-15 7.02E-15 7.85E-15
9.13E-15 9.41E-15 6.16E-15 4.50E-15 9.62E-15 3.65E-15 4.27E-15 3.94E-15
9.60E-15 3.93E-15 4.10E-15 7.85E-15 6.90E-15 4.37E-15 8.62E-15 8.35E-15
8.96E-15 4.43E-15 4.05E-15 9.71E-15 7.01E-15 9.98E-15 4.15E-06 3.63E-05
-4.3552E-01 -2.7466E-01 -2.7095E-01 -2.0717E-01 -1.5222E-01 -1.2815E-01
-1.2050E-01 -1.0157E-01 -7.4986E-02 -6.0091E-02 -4.6968E-02 -4.5854E-02
-3.6865E-02 -3.3973E-02 -2.9971E-02 -2.3865E-02 -2.1231E-02 -1.4770E-02
2.6628E-05 3.9983E-02 4.0246E-02 4.9646E-02 5.2602E-02 5.7788E-02
6.9117E-02 8.0582E-02 9.8119E-02 1.4471E-01 1.4740E-01 1.7210E-01
1.9046E-01 2.0271E-01 2.1524E-01 2.4055E-01 2.5617E-01 2.6966E-01
2.9541E-01 2.9946E-01 3.6716E-01 3.6876E-01
prteigrs : nnsclo,ikpt= 1000 50 max resid (incl. the buffer)= 3.62608E-05
prteigrs : prtvol=0 or 1, do not print more k-points.
prteigrs : nnsclo,ikpt= 1000 51 max resid (incl. the buffer)= 3.87124E-06
prteigrs : nnsclo,ikpt= 1000 52 max resid (incl. the buffer)= 7.54483E-09
prteigrs : nnsclo,ikpt= 1000 53 max resid (incl. the buffer)= 1.68786E-06
prteigrs : nnsclo,ikpt= 1000 54 max resid (incl. the buffer)= 3.48053E-08
prteigrs : nnsclo,ikpt= 1000 55 max resid (incl. the buffer)= 1.49225E-08
prteigrs : nnsclo,ikpt= 1000 56 max resid (incl. the buffer)= 4.90716E-08
prteigrs : nnsclo,ikpt= 1000 57 max resid (incl. the buffer)= 1.27785E-05
prteigrs : nnsclo,ikpt= 1000 58 max resid (incl. the buffer)= 3.71859E-10
prteigrs : nnsclo,ikpt= 1000 59 max resid (incl. the buffer)= 6.96091E-08
prteigrs : nnsclo,ikpt= 1000 60 max resid (incl. the buffer)= 2.32396E-09
prteigrs : nnsclo,ikpt= 1000 61 max resid (incl. the buffer)= 2.28786E-09
prteigrs : nnsclo,ikpt= 1000 62 max resid (incl. the buffer)= 3.94553E-08
prteigrs : nnsclo,ikpt= 1000 63 max resid (incl. the buffer)= 9.03318E-12
prteigrs : nnsclo,ikpt= 1000 64 max resid (incl. the buffer)= 4.20790E-10
prteigrs : nnsclo,ikpt= 1000 65 max resid (incl. the buffer)= 2.05077E-08
prteigrs : nnsclo,ikpt= 1000 66 max resid (incl. the buffer)= 2.10536E-11
prteigrs : nnsclo,ikpt= 1000 67 max resid (incl. the buffer)= 3.66538E-13
prteigrs : nnsclo,ikpt= 1000 68 max resid (incl. the buffer)= 7.94163E-10
prteigrs : nnsclo,ikpt= 1000 69 max resid (incl. the buffer)= 1.36764E-09
prteigrs : nnsclo,ikpt= 1000 70 max resid (incl. the buffer)= 2.34557E-10
prteigrs : nnsclo,ikpt= 1000 71 max resid (incl. the buffer)= 7.19002E-12
prteigrs : nnsclo,ikpt= 1000 72 max resid (incl. the buffer)= 5.38952E-11
prteigrs : nnsclo,ikpt= 1000 73 max resid (incl. the buffer)= 4.94264E-09
prteigrs : nnsclo,ikpt= 1000 74 max resid (incl. the buffer)= 9.14279E-09
prteigrs : nnsclo,ikpt= 1000 75 max resid (incl. the buffer)= 3.86998E-07
prteigrs : nnsclo,ikpt= 1000 76 max resid (incl. the buffer)= 4.54006E-12
prteigrs : nnsclo,ikpt= 1000 77 max resid (incl. the buffer)= 2.98732E-08
prteigrs : nnsclo,ikpt= 1000 78 max resid (incl. the buffer)= 1.45563E-08
prteigrs : nnsclo,ikpt= 1000 79 max resid (incl. the buffer)= 5.01350E-13
prteigrs : nnsclo,ikpt= 1000 80 max resid (incl. the buffer)= 1.09226E-09
prteigrs : nnsclo,ikpt= 1000 81 max resid (incl. the buffer)= 8.02809E-08
prteigrs : nnsclo,ikpt= 1000 82 max resid (incl. the buffer)= 8.41384E-12
prteigrs : nnsclo,ikpt= 1000 83 max resid (incl. the buffer)= 1.92478E-07
prteigrs : nnsclo,ikpt= 1000 84 max resid (incl. the buffer)= 6.69103E-10
prteigrs : nnsclo,ikpt= 1000 85 max resid (incl. the buffer)= 6.93738E-07
prteigrs : nnsclo,ikpt= 1000 86 max resid (incl. the buffer)= 2.18737E-06
prteigrs : nnsclo,ikpt= 1000 87 max resid (incl. the buffer)= 4.28317E-09
prteigrs : nnsclo,ikpt= 1000 88 max resid (incl. the buffer)= 4.77119E-07
prteigrs : nnsclo,ikpt= 1000 89 max resid (incl. the buffer)= 1.80469E-07
prteigrs : nnsclo,ikpt= 1000 90 max resid (incl. the buffer)= 3.37474E-11
prteigrs : nnsclo,ikpt= 1000 91 max resid (incl. the buffer)= 1.83521E-07
prteigrs : nnsclo,ikpt= 1000 92 max resid (incl. the buffer)= 1.64984E-05
prteigrs : nnsclo,ikpt= 1000 93 max resid (incl. the buffer)= 2.00087E-08
prteigrs : nnsclo,ikpt= 1000 94 max resid (incl. the buffer)= 2.56757E-10
prteigrs : nnsclo,ikpt= 1000 95 max resid (incl. the buffer)= 2.94142E-09
prteigrs : nnsclo,ikpt= 1000 96 max resid (incl. the buffer)= 1.16127E-10
prteigrs : nnsclo,ikpt= 1000 97 max resid (incl. the buffer)= 4.56561E-11
prteigrs : nnsclo,ikpt= 1000 98 max resid (incl. the buffer)= 1.68874E-05
prteigrs : nnsclo,ikpt= 1000 99 max resid (incl. the buffer)= 6.24890E-09
prteigrs : nnsclo,ikpt= 1000 100 max resid (incl. the buffer)= 3.42016E-07
prteigrs : nnsclo,ikpt= 1000 101 max resid (incl. the buffer)= 2.97224E-07
prteigrs : nnsclo,ikpt= 1000 102 max resid (incl. the buffer)= 2.72024E-07
prteigrs : nnsclo,ikpt= 1000 103 max resid (incl. the buffer)= 7.86740E-10
prteigrs : nnsclo,ikpt= 1000 104 max resid (incl. the buffer)= 1.07954E-07
prteigrs : nnsclo,ikpt= 1000 105 max resid (incl. the buffer)= 1.41078E-06
prteigrs : nnsclo,ikpt= 1000 106 max resid (incl. the buffer)= 2.06697E-05
prteigrs : nnsclo,ikpt= 1000 107 max resid (incl. the buffer)= 5.12571E-06
prteigrs : nnsclo,ikpt= 1000 108 max resid (incl. the buffer)= 1.29442E-09
prteigrs : nnsclo,ikpt= 1000 109 max resid (incl. the buffer)= 1.89650E-06
prteigrs : nnsclo,ikpt= 1000 110 max resid (incl. the buffer)= 3.40617E-09
prteigrs : nnsclo,ikpt= 1000 111 max resid (incl. the buffer)= 2.17151E-09
prteigrs : nnsclo,ikpt= 1000 112 max resid (incl. the buffer)= 3.68567E-08
prteigrs : nnsclo,ikpt= 1000 113 max resid (incl. the buffer)= 1.57533E-06
prteigrs : nnsclo,ikpt= 1000 114 max resid (incl. the buffer)= 1.00308E-08
prteigrs : nnsclo,ikpt= 1000 115 max resid (incl. the buffer)= 2.05619E-07
prteigrs : nnsclo,ikpt= 1000 116 max resid (incl. the buffer)= 3.24964E-06
prteigrs : nnsclo,ikpt= 1000 117 max resid (incl. the buffer)= 3.31338E-07
prteigrs : nnsclo,ikpt= 1000 118 max resid (incl. the buffer)= 2.93139E-09
prteigrs : nnsclo,ikpt= 1000 119 max resid (incl. the buffer)= 5.20139E-09
prteigrs : nnsclo,ikpt= 1000 120 max resid (incl. the buffer)= 3.80656E-09
prteigrs : nnsclo,ikpt= 1000 121 max resid (incl. the buffer)= 1.09503E-11
prteigrs : nnsclo,ikpt= 1000 122 max resid (incl. the buffer)= 1.11296E-06
prteigrs : nnsclo,ikpt= 1000 123 max resid (incl. the buffer)= 2.13691E-07
prteigrs : nnsclo,ikpt= 1000 124 max resid (incl. the buffer)= 3.36493E-07
prteigrs : nnsclo,ikpt= 1000 125 max resid (incl. the buffer)= 1.14397E-08
prteigrs : nnsclo,ikpt= 1000 126 max resid (incl. the buffer)= 1.55703E-09
prteigrs : nnsclo,ikpt= 1000 127 max resid (incl. the buffer)= 3.12500E-10
prteigrs : nnsclo,ikpt= 1000 128 max resid (incl. the buffer)= 8.53063E-11
prteigrs : nnsclo,ikpt= 1000 129 max resid (incl. the buffer)= 4.81425E-11
prteigrs : nnsclo,ikpt= 1000 130 max resid (incl. the buffer)= 1.23874E-08
prteigrs : nnsclo,ikpt= 1000 131 max resid (incl. the buffer)= 4.21674E-09
prteigrs : nnsclo,ikpt= 1000 132 max resid (incl. the buffer)= 5.25637E-09
prteigrs : nnsclo,ikpt= 1000 133 max resid (incl. the buffer)= 1.57530E-08
prteigrs : nnsclo,ikpt= 1000 134 max resid (incl. the buffer)= 1.69044E-09
prteigrs : nnsclo,ikpt= 1000 135 max resid (incl. the buffer)= 3.25043E-11
prteigrs : nnsclo,ikpt= 1000 136 max resid (incl. the buffer)= 9.86692E-10
prteigrs : nnsclo,ikpt= 1000 137 max resid (incl. the buffer)= 6.52312E-09
prteigrs : nnsclo,ikpt= 1000 138 max resid (incl. the buffer)= 6.51229E-08
prteigrs : nnsclo,ikpt= 1000 139 max resid (incl. the buffer)= 2.37205E-07
prteigrs : nnsclo,ikpt= 1000 140 max resid (incl. the buffer)= 4.87123E-07
prteigrs : nnsclo,ikpt= 1000 141 max resid (incl. the buffer)= 1.01643E-08
prteigrs : nnsclo,ikpt= 1000 142 max resid (incl. the buffer)= 1.75711E-08
prteigrs : nnsclo,ikpt= 1000 143 max resid (incl. the buffer)= 2.30239E-10
prteigrs : nnsclo,ikpt= 1000 144 max resid (incl. the buffer)= 4.28603E-09
prteigrs : nnsclo,ikpt= 1000 145 max resid (incl. the buffer)= 3.12636E-09
prteigrs : nnsclo,ikpt= 1000 146 max resid (incl. the buffer)= 1.60127E-07
prteigrs : nnsclo,ikpt= 1000 147 max resid (incl. the buffer)= 1.81409E-06
prteigrs : nnsclo,ikpt= 1000 148 max resid (incl. the buffer)= 1.27463E-07
prteigrs : nnsclo,ikpt= 1000 149 max resid (incl. the buffer)= 2.11333E-09
prteigrs : nnsclo,ikpt= 1000 150 max resid (incl. the buffer)= 3.89287E-10
prteigrs : nnsclo,ikpt= 1000 151 max resid (incl. the buffer)= 2.21505E-09
prteigrs : nnsclo,ikpt= 1000 152 max resid (incl. the buffer)= 2.51415E-12
prteigrs : nnsclo,ikpt= 1000 153 max resid (incl. the buffer)= 2.79843E-10
prteigrs : nnsclo,ikpt= 1000 154 max resid (incl. the buffer)= 9.93239E-07
prteigrs : nnsclo,ikpt= 1000 155 max resid (incl. the buffer)= 1.49218E-05
prteigrs : nnsclo,ikpt= 1000 156 max resid (incl. the buffer)= 1.09332E-09
prteigrs : nnsclo,ikpt= 1000 157 max resid (incl. the buffer)= 1.91325E-07
prteigrs : nnsclo,ikpt= 1000 158 max resid (incl. the buffer)= 9.69460E-08
prteigrs : nnsclo,ikpt= 1000 159 max resid (incl. the buffer)= 2.41201E-09
prteigrs : nnsclo,ikpt= 1000 160 max resid (incl. the buffer)= 2.47734E-08
prteigrs : nnsclo,ikpt= 1000 161 max resid (incl. the buffer)= 3.31923E-07
prteigrs : nnsclo,ikpt= 1000 162 max resid (incl. the buffer)= 1.37102E-09
prteigrs : nnsclo,ikpt= 1000 163 max resid (incl. the buffer)= 1.88743E-07
prteigrs : nnsclo,ikpt= 1000 164 max resid (incl. the buffer)= 1.71080E-08
prteigrs : nnsclo,ikpt= 1000 165 max resid (incl. the buffer)= 1.33274E-06
prteigrs : nnsclo,ikpt= 1000 166 max resid (incl. the buffer)= 1.20307E-10
prteigrs : nnsclo,ikpt= 1000 167 max resid (incl. the buffer)= 6.50676E-11
prteigrs : nnsclo,ikpt= 1000 168 max resid (incl. the buffer)= 6.55726E-11
prteigrs : nnsclo,ikpt= 1000 169 max resid (incl. the buffer)= 1.49566E-08
prteigrs : nnsclo,ikpt= 1000 170 max resid (incl. the buffer)= 6.81568E-08
prteigrs : nnsclo,ikpt= 1000 171 max resid (incl. the buffer)= 9.32757E-12
prteigrs : nnsclo,ikpt= 1000 172 max resid (incl. the buffer)= 9.04245E-10
prteigrs : nnsclo,ikpt= 1000 173 max resid (incl. the buffer)= 7.10427E-10
prteigrs : nnsclo,ikpt= 1000 174 max resid (incl. the buffer)= 6.55832E-09
prteigrs : nnsclo,ikpt= 1000 175 max resid (incl. the buffer)= 1.90131E-10
prteigrs : nnsclo,ikpt= 1000 176 max resid (incl. the buffer)= 1.46717E-09
prteigrs : nnsclo,ikpt= 1000 177 max resid (incl. the buffer)= 7.49275E-11
prteigrs : nnsclo,ikpt= 1000 178 max resid (incl. the buffer)= 1.94334E-11
prteigrs : nnsclo,ikpt= 1000 179 max resid (incl. the buffer)= 2.89828E-07
prteigrs : nnsclo,ikpt= 1000 180 max resid (incl. the buffer)= 4.24896E-10
prteigrs : nnsclo,ikpt= 1000 181 max resid (incl. the buffer)= 6.72234E-10
prteigrs : nnsclo,ikpt= 1000 182 max resid (incl. the buffer)= 1.23646E-09
prteigrs : nnsclo,ikpt= 1000 183 max resid (incl. the buffer)= 7.39228E-10
prteigrs : nnsclo,ikpt= 1000 184 max resid (incl. the buffer)= 6.91298E-09
prteigrs : nnsclo,ikpt= 1000 185 max resid (incl. the buffer)= 4.23126E-11
prteigrs : nnsclo,ikpt= 1000 186 max resid (incl. the buffer)= 3.68970E-08
prteigrs : nnsclo,ikpt= 1000 187 max resid (incl. the buffer)= 3.27558E-10
prteigrs : nnsclo,ikpt= 1000 188 max resid (incl. the buffer)= 2.13276E-08
prteigrs : nnsclo,ikpt= 1000 189 max resid (incl. the buffer)= 3.59372E-09
prteigrs : nnsclo,ikpt= 1000 190 max resid (incl. the buffer)= 1.28446E-08
prteigrs : nnsclo,ikpt= 1000 191 max resid (incl. the buffer)= 4.50782E-09
prteigrs : nnsclo,ikpt= 1000 192 max resid (incl. the buffer)= 1.76711E-10
prteigrs : nnsclo,ikpt= 1000 193 max resid (incl. the buffer)= 1.34238E-09
prteigrs : nnsclo,ikpt= 1000 194 max resid (incl. the buffer)= 1.78740E-08
prteigrs : nnsclo,ikpt= 1000 195 max resid (incl. the buffer)= 3.74686E-13
prteigrs : nnsclo,ikpt= 1000 196 max resid (incl. the buffer)= 5.69532E-12
prteigrs : nnsclo,ikpt= 1000 197 max resid (incl. the buffer)= 3.74803E-10
prteigrs : nnsclo,ikpt= 1000 198 max resid (incl. the buffer)= 6.14194E-09
prteigrs : nnsclo,ikpt= 1000 199 max resid (incl. the buffer)= 1.73304E-10
prteigrs : nnsclo,ikpt= 1000 200 max resid (incl. the buffer)= 3.29554E-09
prteigrs : nnsclo,ikpt= 1000 201 max resid (incl. the buffer)= 1.00128E-10
prteigrs : nnsclo,ikpt= 1000 202 max resid (incl. the buffer)= 2.39808E-12
prteigrs : nnsclo,ikpt= 1000 203 max resid (incl. the buffer)= 1.26871E-10
prteigrs : nnsclo,ikpt= 1000 204 max resid (incl. the buffer)= 7.25111E-10
prteigrs : nnsclo,ikpt= 1000 205 max resid (incl. the buffer)= 4.90741E-10
prteigrs : nnsclo,ikpt= 1000 206 max resid (incl. the buffer)= 8.39456E-10
prteigrs : nnsclo,ikpt= 1000 207 max resid (incl. the buffer)= 2.54878E-08
prteigrs : nnsclo,ikpt= 1000 208 max resid (incl. the buffer)= 1.10983E-08
prteigrs : nnsclo,ikpt= 1000 209 max resid (incl. the buffer)= 1.84342E-09
prteigrs : nnsclo,ikpt= 1000 210 max resid (incl. the buffer)= 1.13185E-08
prteigrs : nnsclo,ikpt= 1000 211 max resid (incl. the buffer)= 8.79598E-07
prteigrs : nnsclo,ikpt= 1000 212 max resid (incl. the buffer)= 4.36197E-08
prteigrs : nnsclo,ikpt= 1000 213 max resid (incl. the buffer)= 3.42564E-10
prteigrs : nnsclo,ikpt= 1000 214 max resid (incl. the buffer)= 1.66940E-09
prteigrs : nnsclo,ikpt= 1000 215 max resid (incl. the buffer)= 5.59157E-09
prteigrs : nnsclo,ikpt= 1000 216 max resid (incl. the buffer)= 2.46499E-09
prteigrs : nnsclo,ikpt= 1000 217 max resid (incl. the buffer)= 4.22363E-10
prteigrs : nnsclo,ikpt= 1000 218 max resid (incl. the buffer)= 1.74216E-07
prteigrs : nnsclo,ikpt= 1000 219 max resid (incl. the buffer)= 1.72469E-12
prteigrs : nnsclo,ikpt= 1000 220 max resid (incl. the buffer)= 1.43271E-11
prteigrs : nnsclo,ikpt= 1000 221 max resid (incl. the buffer)= 1.41516E-07
prteigrs : nnsclo,ikpt= 1000 222 max resid (incl. the buffer)= 5.25265E-08
prteigrs : nnsclo,ikpt= 1000 223 max resid (incl. the buffer)= 1.60112E-10
prteigrs : nnsclo,ikpt= 1000 224 max resid (incl. the buffer)= 8.58626E-09
prteigrs : nnsclo,ikpt= 1000 225 max resid (incl. the buffer)= 3.09429E-06
prteigrs : nnsclo,ikpt= 1000 226 max resid (incl. the buffer)= 6.69815E-11
prteigrs : nnsclo,ikpt= 1000 228 max resid (incl. the buffer)= 9.07492E-13
prteigrs : nnsclo,ikpt= 1000 229 max resid (incl. the buffer)= 1.96152E-08
prteigrs : nnsclo,ikpt= 1000 230 max resid (incl. the buffer)= 5.18587E-13
prteigrs : nnsclo,ikpt= 1000 231 max resid (incl. the buffer)= 2.66791E-12
prteigrs : nnsclo,ikpt= 1000 233 max resid (incl. the buffer)= 1.22899E-09
prteigrs : nnsclo,ikpt= 1000 234 max resid (incl. the buffer)= 7.30161E-09
prteigrs : nnsclo,ikpt= 1000 235 max resid (incl. the buffer)= 3.04098E-12
prteigrs : nnsclo,ikpt= 1000 236 max resid (incl. the buffer)= 6.22897E-12
prteigrs : nnsclo,ikpt= 1000 237 max resid (incl. the buffer)= 1.34726E-12
prteigrs : nnsclo,ikpt= 1000 238 max resid (incl. the buffer)= 1.53368E-09
prteigrs : nnsclo,ikpt= 1000 239 max resid (incl. the buffer)= 9.81934E-09
prteigrs : nnsclo,ikpt= 1000 240 max resid (incl. the buffer)= 8.60665E-10
prteigrs : nnsclo,ikpt= 1000 241 max resid (incl. the buffer)= 8.72770E-10
prteigrs : nnsclo,ikpt= 1000 242 max resid (incl. the buffer)= 2.36334E-09
prteigrs : nnsclo,ikpt= 1000 243 max resid (incl. the buffer)= 2.61240E-10
prteigrs : nnsclo,ikpt= 1000 244 max resid (incl. the buffer)= 2.68282E-11
prteigrs : nnsclo,ikpt= 1000 245 max resid (incl. the buffer)= 1.26620E-10
prteigrs : nnsclo,ikpt= 1000 246 max resid (incl. the buffer)= 8.31731E-10
prteigrs : nnsclo,ikpt= 1000 247 max resid (incl. the buffer)= 5.89391E-09
prteigrs : nnsclo,ikpt= 1000 248 max resid (incl. the buffer)= 7.91640E-11
prteigrs : nnsclo,ikpt= 1000 249 max resid (incl. the buffer)= 4.06284E-10
prteigrs : nnsclo,ikpt= 1000 250 max resid (incl. the buffer)= 3.08053E-09
prteigrs : nnsclo,ikpt= 1000 251 max resid (incl. the buffer)= 8.64068E-09
prteigrs : nnsclo,ikpt= 1000 252 max resid (incl. the buffer)= 3.67861E-10
prteigrs : nnsclo,ikpt= 1000 253 max resid (incl. the buffer)= 3.64822E-09
prteigrs : nnsclo,ikpt= 1000 254 max resid (incl. the buffer)= 2.63433E-09
prteigrs : nnsclo,ikpt= 1000 255 max resid (incl. the buffer)= 2.40926E-10
prteigrs : nnsclo,ikpt= 1000 256 max resid (incl. the buffer)= 2.08813E-12
prteigrs : nnsclo,ikpt= 1000 257 max resid (incl. the buffer)= 3.53386E-11
prteigrs : nnsclo,ikpt= 1000 258 max resid (incl. the buffer)= 2.23420E-11
prteigrs : nnsclo,ikpt= 1000 259 max resid (incl. the buffer)= 2.92601E-09
prteigrs : nnsclo,ikpt= 1000 260 max resid (incl. the buffer)= 1.60642E-13
====================================================================== ==========
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 2.3368E-08; max= 3.6261E-05
0.0000 0.0000 0.0000 1 1.98850E-06 kpt; spin; max resid (k); each band:
3.28E-15 8.95E-15 4.15E-15 4.47E-15 5.86E-15 9.19E-15 9.67E-15 5.25E-15
5.16E-15 9.51E-15 7.64E-15 3.71E-15 7.30E-15 5.62E-15 7.93E-15 9.89E-15
6.42E-15 5.35E-15 8.16E-15 5.83E-15 4.39E-15 8.25E-15 4.36E-15 6.05E-15
3.85E-15 9.16E-15 8.38E-15 8.78E-15 4.63E-15 9.17E-15 6.95E-15 8.43E-15
3.39E-15 8.07E-15 8.00E-15 8.78E-15 9.15E-15 8.41E-15 1.76E-13 1.99E-06
0.1250 0.0000 0.0000 1 1.10141E-05 kpt; spin; max resid (k); each band:
6.28E-15 3.03E-15 5.39E-15 9.12E-15 3.19E-15 6.06E-15 7.47E-15 5.58E-15
4.87E-15 8.22E-15 7.93E-15 8.13E-15 5.10E-15 5.13E-15 7.74E-15 6.72E-15
6.52E-15 4.88E-15 5.32E-15 3.90E-15 5.07E-15 3.69E-15 4.70E-15 4.71E-15
5.93E-15 8.49E-15 8.26E-15 8.44E-15 7.25E-15 6.03E-15 4.58E-15 5.55E-15
6.10E-15 5.70E-15 8.59E-15 9.04E-15 6.68E-15 9.39E-15 8.98E-12 1.10E-05
0.2500 0.0000 0.0000 1 6.63041E-10 kpt; spin; max resid (k); each band:
5.47E-15 6.91E-15 5.56E-15 4.16E-15 5.32E-15 3.98E-15 9.26E-15 3.66E-15
4.98E-15 9.81E-15 6.74E-15 4.90E-15 5.33E-15 5.72E-15 7.87E-15 7.92E-15
8.01E-15 6.18E-15 5.09E-15 2.26E-15 6.52E-15 3.86E-15 3.57E-15 4.52E-15
4.85E-15 7.70E-15 6.13E-15 6.51E-15 7.50E-15 7.83E-15 9.38E-15 2.76E-15
9.26E-15 9.76E-15 9.29E-15 5.06E-15 6.44E-15 8.91E-15 2.34E-12 6.63E-10
0.3750 0.0000 0.0000 1 4.83391E-07 kpt; spin; max resid (k); each band:
5.15E-15 9.47E-15 9.52E-15 5.31E-15 3.86E-15 4.16E-15 9.17E-15 2.94E-15
9.55E-15 6.90E-15 3.95E-15 7.20E-15 9.06E-15 5.50E-15 6.88E-15 6.57E-15
5.17E-15 4.24E-15 9.35E-15 1.95E-15 4.57E-15 7.50E-15 9.77E-15 5.14E-15
5.85E-15 4.94E-15 5.33E-15 6.05E-15 6.59E-15 7.06E-15 8.61E-15 7.57E-15
7.89E-15 8.31E-15 9.29E-15 7.80E-15 5.73E-15 9.28E-15 3.53E-14 4.83E-07
0.5000 0.0000 0.0000 1 9.90889E-15 kpt; spin; max resid (k); each band:
5.19E-15 4.66E-15 3.98E-15 3.22E-15 9.55E-15 2.91E-15 4.86E-15 7.21E-15
4.61E-15 3.47E-15 9.91E-15 4.71E-15 3.89E-15 5.66E-15 6.87E-15 9.73E-15
7.20E-15 9.40E-15 7.70E-15 5.65E-15 8.96E-15 7.73E-15 8.74E-15 7.36E-15
5.06E-15 3.84E-15 3.03E-15 4.77E-15 5.00E-15 4.94E-15 8.07E-15 7.51E-15
5.42E-15 5.75E-15 5.23E-15 5.94E-15 8.48E-15 9.80E-15 5.89E-15 5.11E-15
0.0000 0.1250 0.0000 1 1.07610E-05 kpt; spin; max resid (k); each band:
8.34E-15 9.12E-15 9.20E-15 4.43E-15 4.02E-15 6.25E-15 6.71E-15 5.58E-15
5.61E-15 7.19E-15 6.28E-15 4.27E-15 8.77E-15 5.92E-15 5.65E-15 9.96E-15
8.84E-15 4.92E-15 4.62E-15 3.00E-15 7.55E-15 7.39E-15 6.45E-15 9.65E-15
6.25E-15 8.52E-15 4.27E-15 9.19E-15 8.20E-15 9.34E-15 7.63E-15 5.94E-15
9.77E-15 4.32E-15 9.58E-15 9.10E-15 9.64E-15 7.15E-15 1.15E-13 1.08E-05
0.1250 0.1250 0.0000 1 1.24324E-08 kpt; spin; max resid (k); each band:
1.66E-15 2.81E-15 9.86E-15 7.10E-15 6.62E-15 1.92E-15 5.45E-15 5.17E-15
5.26E-15 7.33E-15 8.09E-15 4.26E-15 7.89E-15 6.24E-15 6.92E-15 3.57E-15
4.93E-15 8.88E-15 4.23E-15 7.09E-15 5.47E-15 8.80E-15 6.71E-15 5.86E-15
5.43E-15 9.89E-15 6.90E-15 7.10E-15 8.31E-15 3.93E-15 5.53E-15 7.27E-15
8.73E-15 7.10E-15 3.24E-15 5.51E-15 6.30E-15 7.96E-15 1.72E-12 1.24E-08
0.2500 0.1250 0.0000 1 2.07584E-07 kpt; spin; max resid (k); each band:
2.89E-15 6.84E-15 8.14E-15 3.42E-15 8.18E-15 6.89E-15 6.59E-15 9.30E-15
4.87E-15 3.96E-15 7.62E-15 3.64E-15 9.77E-15 4.22E-15 4.04E-15 3.62E-15
9.02E-15 7.34E-15 2.95E-15 4.45E-15 9.24E-15 6.96E-15 7.69E-15 6.79E-15
7.38E-15 3.71E-15 7.82E-15 9.36E-15 9.27E-15 6.96E-15 5.66E-15 8.90E-15
8.72E-15 9.01E-15 7.69E-15 5.90E-15 9.87E-15 9.25E-15 2.08E-07 4.67E-08
0.3750 0.1250 0.0000 1 1.15304E-08 kpt; spin; max resid (k); each band:
4.53E-15 3.36E-15 5.16E-15 3.20E-15 3.98E-15 7.11E-15 8.04E-15 3.61E-15
2.96E-15 4.93E-15 6.26E-15 4.72E-15 4.38E-15 5.07E-15 5.41E-15 6.61E-15
9.35E-15 9.80E-15 7.92E-15 5.94E-15 2.96E-15 6.27E-15 2.41E-15 7.33E-15
8.24E-15 8.10E-15 9.75E-15 6.92E-15 9.81E-15 6.38E-15 8.38E-15 9.28E-15
7.03E-15 3.47E-15 9.23E-15 7.30E-15 8.34E-15 3.43E-15 8.20E-13 1.15E-08
0.5000 0.1250 0.0000 1 7.62623E-13 kpt; spin; max resid (k); each band:
5.76E-15 2.61E-15 7.22E-15 4.03E-15 4.96E-15 7.55E-15 6.24E-15 4.62E-15
4.60E-15 4.45E-15 8.53E-15 6.81E-15 5.97E-15 7.53E-15 8.52E-15 5.61E-15
7.62E-15 6.36E-15 8.89E-15 5.38E-15 2.98E-15 4.12E-15 7.88E-15 4.36E-15
6.88E-15 5.43E-15 5.08E-15 5.27E-15 8.00E-15 8.43E-15 9.91E-15 9.71E-15
9.63E-15 6.01E-15 8.78E-15 7.94E-15 7.49E-15 8.74E-15 2.66E-13 7.63E-13
-0.3750 0.1250 0.0000 1 2.61249E-06 kpt; spin; max resid (k); each band:
4.81E-15 2.87E-15 4.97E-15 7.48E-15 8.60E-15 7.30E-15 3.10E-15 5.47E-15
4.70E-15 4.31E-15 4.64E-15 5.37E-15 8.21E-15 9.71E-15 7.39E-15 7.24E-15
7.68E-15 5.86E-15 7.41E-15 5.43E-15 3.89E-15 4.82E-15 3.99E-15 7.19E-15
8.58E-15 8.37E-15 9.23E-15 8.56E-15 8.96E-15 7.14E-15 8.73E-15 8.39E-15
4.46E-15 9.79E-15 5.13E-15 8.84E-15 6.71E-15 4.49E-15 1.20E-10 2.61E-06
-0.2500 0.1250 0.0000 1 1.91122E-06 kpt; spin; max resid (k); each band:
3.25E-15 8.63E-15 9.24E-15 3.59E-15 3.82E-15 3.70E-15 3.03E-15 7.93E-15
5.59E-15 3.06E-15 3.70E-15 4.37E-15 5.14E-15 4.14E-15 9.33E-15 7.41E-15
4.51E-15 9.04E-15 4.01E-15 5.26E-15 6.66E-15 5.79E-15 4.63E-15 4.84E-15
5.33E-15 7.95E-15 4.73E-15 7.84E-15 7.27E-15 5.96E-15 9.97E-15 6.17E-15
6.95E-15 9.55E-15 8.52E-15 6.94E-15 5.50E-15 4.97E-15 1.45E-07 1.91E-06
-0.1250 0.1250 0.0000 1 2.82053E-07 kpt; spin; max resid (k); each band:
8.97E-15 3.56E-15 8.81E-15 5.64E-15 4.82E-15 4.51E-15 4.71E-15 5.03E-15
5.68E-15 3.68E-15 8.08E-15 5.52E-15 8.24E-15 3.92E-15 4.36E-15 4.37E-15
4.74E-15 9.10E-15 4.60E-15 9.38E-15 6.78E-15 9.56E-15 9.75E-15 5.19E-15
4.85E-15 4.54E-15 7.46E-15 6.65E-15 7.87E-15 6.55E-15 9.10E-15 9.08E-15
4.71E-15 7.96E-15 9.54E-15 6.76E-15 4.75E-15 9.36E-15 3.38E-12 2.82E-07
0.0000 0.2500 0.0000 1 1.05869E-10 kpt; spin; max resid (k); each band:
4.34E-15 8.86E-15 6.38E-15 5.76E-15 6.16E-15 3.59E-15 6.80E-15 5.20E-15
6.17E-15 4.47E-15 3.45E-15 6.39E-15 3.23E-15 5.70E-15 9.03E-15 5.71E-15
6.84E-15 8.79E-15 7.21E-15 5.07E-15 7.79E-15 5.30E-15 3.99E-15 9.49E-15
9.50E-15 9.58E-15 4.32E-15 5.78E-15 9.01E-15 6.95E-15 3.84E-15 8.96E-15
9.37E-15 9.57E-15 8.64E-15 4.76E-15 6.98E-15 8.26E-15 1.04E-11 1.06E-10
0.1250 0.2500 0.0000 1 7.14744E-06 kpt; spin; max resid (k); each band:
4.41E-15 7.53E-15 8.53E-15 5.56E-15 6.92E-15 4.30E-15 5.51E-15 3.06E-15
7.58E-15 8.57E-15 2.91E-15 9.50E-15 6.48E-15 8.05E-15 4.38E-15 2.44E-15
8.19E-15 6.67E-15 7.97E-15 4.12E-15 5.73E-15 6.24E-15 7.79E-15 4.31E-15
9.48E-15 9.64E-15 8.22E-15 8.56E-15 7.10E-15 9.01E-15 6.20E-15 8.15E-15
6.48E-15 7.84E-15 3.10E-15 5.68E-15 9.64E-15 9.93E-15 1.18E-09 7.15E-06
0.2500 0.2500 0.0000 1 2.15508E-07 kpt; spin; max resid (k); each band:
8.16E-15 4.59E-15 7.85E-15 3.64E-15 7.07E-15 2.94E-15 9.50E-15 7.24E-15
4.21E-15 9.14E-15 6.27E-15 9.79E-15 5.28E-15 8.11E-15 3.98E-15 3.81E-15
8.08E-15 5.54E-15 2.95E-15 8.74E-15 8.72E-15 5.95E-15 3.61E-15 7.49E-15
9.95E-15 6.85E-15 5.30E-15 6.52E-15 9.87E-15 6.99E-15 6.69E-15 6.56E-15
8.53E-15 4.92E-15 7.90E-15 3.72E-15 9.28E-15 9.85E-15 2.16E-07 4.23E-09
0.3750 0.2500 0.0000 1 8.62127E-07 kpt; spin; max resid (k); each band:
2.23E-15 3.15E-15 8.79E-15 3.50E-15 7.81E-15 4.25E-15 4.81E-15 5.84E-15
5.36E-15 3.24E-15 4.01E-15 3.63E-15 6.55E-15 7.95E-15 5.11E-15 5.63E-15
9.65E-15 8.11E-15 8.63E-15 6.32E-15 4.09E-15 6.11E-15 3.40E-15 5.11E-15
5.47E-15 9.42E-15 8.71E-15 9.95E-15 7.91E-15 6.92E-15 8.07E-15 9.86E-15
8.86E-15 9.93E-15 6.60E-15 5.75E-15 8.83E-15 8.18E-15 1.53E-09 8.62E-07
0.5000 0.2500 0.0000 1 6.21579E-08 kpt; spin; max resid (k); each band:
6.75E-15 3.47E-15 5.18E-15 7.21E-15 7.48E-15 6.49E-15 8.57E-15 9.06E-15
8.30E-15 6.08E-15 7.10E-15 7.25E-15 3.41E-15 7.95E-15 5.81E-15 5.68E-15
5.68E-15 9.80E-15 8.21E-15 7.47E-15 7.44E-15 9.27E-15 3.78E-15 2.99E-15
3.14E-15 4.43E-15 7.32E-15 6.52E-15 6.49E-15 3.03E-15 8.58E-15 9.44E-15
6.69E-15 9.62E-15 5.38E-15 7.17E-15 9.67E-15 7.75E-15 2.97E-09 6.22E-08
-0.3750 0.2500 0.0000 1 1.97253E-08 kpt; spin; max resid (k); each band:
5.99E-15 4.25E-15 5.94E-15 8.44E-15 9.05E-15 5.16E-15 2.47E-15 7.27E-15
6.76E-15 7.63E-15 4.03E-15 4.67E-15 8.62E-15 8.14E-15 4.91E-15 8.76E-15
9.91E-15 5.34E-15 8.37E-15 9.44E-15 7.68E-15 7.09E-15 4.33E-15 9.17E-15
5.55E-15 9.05E-15 6.90E-15 4.66E-15 6.43E-15 4.31E-15 5.37E-15 3.59E-15
6.50E-15 7.95E-15 8.81E-15 8.17E-15 9.27E-15 9.73E-15 1.41E-11 1.97E-08
-0.2500 0.2500 0.0000 1 4.60780E-06 kpt; spin; max resid (k); each band:
8.92E-15 4.08E-15 3.94E-15 3.75E-15 9.01E-15 8.12E-15 1.89E-15 1.54E-15
6.95E-15 5.91E-15 3.55E-15 4.32E-15 4.52E-15 5.83E-15 6.33E-15 5.55E-15
6.76E-15 5.11E-15 6.87E-15 8.97E-15 3.73E-15 2.42E-15 7.16E-15 8.22E-15
5.00E-15 7.37E-15 5.39E-15 8.63E-15 8.45E-15 9.80E-15 9.69E-15 7.43E-15
3.52E-15 6.43E-15 8.76E-15 3.54E-15 6.18E-15 9.71E-15 2.18E-07 4.61E-06
-0.1250 0.2500 0.0000 1 3.96046E-06 kpt; spin; max resid (k); each band:
5.20E-15 4.37E-15 8.22E-15 6.64E-15 6.57E-15 5.10E-15 7.25E-15 4.19E-15
3.35E-15 5.64E-15 5.76E-15 6.19E-15 3.76E-15 3.21E-15 5.72E-15 6.97E-15
9.22E-15 4.43E-15 6.14E-15 6.17E-15 4.47E-15 5.86E-15 6.49E-15 5.28E-15
5.26E-15 3.68E-15 9.03E-15 6.56E-15 9.54E-15 6.39E-15 8.56E-15 7.12E-15
8.26E-15 8.47E-15 9.93E-15 4.38E-15 6.49E-15 5.14E-15 2.26E-10 3.96E-06
0.0000 0.3750 0.0000 1 4.17104E-07 kpt; spin; max resid (k); each band:
3.77E-15 3.99E-15 8.92E-15 7.46E-15 4.52E-15 2.75E-15 3.92E-15 2.90E-15
3.68E-15 9.50E-15 4.72E-15 9.53E-15 6.04E-15 8.42E-15 6.91E-15 8.83E-15
4.33E-15 4.70E-15 6.49E-15 3.46E-15 3.55E-15 9.08E-15 8.62E-15 2.84E-15
7.95E-15 9.74E-15 9.27E-15 6.89E-15 3.24E-15 6.01E-15 5.59E-15 7.56E-15
7.68E-15 8.81E-15 8.77E-15 5.81E-15 9.32E-15 9.89E-15 1.18E-14 4.17E-07
0.1250 0.3750 0.0000 1 2.10231E-12 kpt; spin; max resid (k); each band:
8.70E-15 9.15E-15 4.71E-15 8.96E-15 6.11E-15 8.51E-15 6.91E-15 8.32E-15
7.35E-15 4.33E-15 4.17E-15 6.49E-15 6.86E-15 6.44E-15 8.30E-15 5.33E-15
8.36E-15 2.78E-15 5.59E-15 9.68E-15 4.71E-15 3.56E-15 5.39E-15 2.31E-15
7.56E-15 6.55E-15 9.78E-15 2.89E-15 8.51E-15 4.60E-15 5.42E-15 9.04E-15
6.14E-15 3.83E-15 5.28E-15 7.32E-15 5.63E-15 5.86E-15 2.10E-12 6.91E-14
0.2500 0.3750 0.0000 1 1.85974E-07 kpt; spin; max resid (k); each band:
4.07E-15 8.66E-15 7.84E-15 8.34E-15 6.97E-15 6.92E-15 1.69E-15 9.03E-15
9.45E-15 3.29E-15 7.78E-15 9.24E-15 4.72E-15 8.94E-15 4.73E-15 5.95E-15
6.73E-15 8.97E-15 6.32E-15 7.57E-15 6.50E-15 8.84E-15 5.93E-15 4.76E-15
8.76E-15 5.77E-15 5.53E-15 8.45E-15 7.52E-15 5.19E-15 7.94E-15 7.82E-15
5.15E-15 8.67E-15 7.69E-15 6.24E-15 8.87E-15 9.62E-15 6.29E-14 1.86E-07
0.3750 0.3750 0.0000 1 3.90407E-10 kpt; spin; max resid (k); each band:
8.41E-15 8.25E-15 4.69E-15 5.17E-15 4.78E-15 3.51E-15 3.59E-15 3.35E-15
2.59E-15 9.16E-15 4.34E-15 5.18E-15 8.08E-15 6.97E-15 5.17E-15 9.85E-15
3.06E-15 4.74E-15 7.20E-15 9.24E-15 6.93E-15 7.09E-15 5.78E-15 5.16E-15
3.93E-15 9.79E-15 7.24E-15 3.04E-15 6.94E-15 7.98E-15 4.31E-15 5.52E-15
7.09E-15 8.60E-15 9.64E-15 7.10E-15 7.73E-15 9.37E-15 8.74E-14 3.90E-10
0.5000 0.3750 0.0000 1 8.29723E-13 kpt; spin; max resid (k); each band:
2.38E-15 5.96E-15 5.58E-15 3.93E-15 5.78E-15 4.79E-15 7.44E-15 3.31E-15
2.65E-15 3.15E-15 5.06E-15 6.71E-15 3.63E-15 3.81E-15 3.12E-15 5.25E-15
3.08E-15 4.70E-15 6.38E-15 6.67E-15 7.86E-15 7.87E-15 8.55E-15 3.97E-15
4.67E-15 4.44E-15 9.00E-15 3.04E-15 4.86E-15 8.25E-15 4.76E-15 7.12E-15
6.86E-15 5.97E-15 5.29E-15 7.84E-15 6.01E-15 9.04E-15 8.30E-13 1.44E-13
-0.3750 0.3750 0.0000 1 1.84736E-09 kpt; spin; max resid (k); each band:
5.47E-15 3.52E-15 3.98E-15 5.06E-15 5.36E-15 8.06E-15 3.67E-15 9.09E-15
6.76E-15 3.59E-15 9.21E-15 2.85E-15 7.36E-15 6.35E-15 5.60E-15 4.47E-15
6.98E-15 4.21E-15 6.21E-15 3.48E-15 6.27E-15 6.23E-15 9.98E-15 9.97E-15
8.83E-15 2.29E-15 1.00E-14 5.05E-15 9.29E-15 7.11E-15 8.89E-15 7.83E-15
7.88E-15 3.35E-15 8.55E-15 6.97E-15 4.19E-15 6.27E-15 3.02E-11 1.85E-09
-0.2500 0.3750 0.0000 1 6.59610E-07 kpt; spin; max resid (k); each band:
2.39E-15 3.64E-15 6.24E-15 5.43E-15 9.67E-15 4.09E-15 2.27E-15 3.49E-15
7.44E-15 8.69E-15 6.42E-15 6.06E-15 6.96E-15 8.37E-15 4.83E-15 6.29E-15
6.09E-15 3.48E-15 4.94E-15 6.26E-15 5.15E-15 6.02E-15 5.55E-15 5.35E-15
4.17E-15 6.25E-15 2.84E-15 9.98E-15 7.64E-15 7.95E-15 9.60E-15 5.15E-15
8.78E-15 3.00E-15 6.51E-15 8.50E-15 8.77E-15 8.02E-15 1.69E-12 6.60E-07
-0.1250 0.3750 0.0000 1 1.09027E-11 kpt; spin; max resid (k); each band:
4.55E-15 2.85E-15 4.21E-15 7.04E-15 6.29E-15 4.38E-15 4.09E-15 4.36E-15
3.91E-15 5.27E-15 3.93E-15 4.30E-15 4.15E-15 5.39E-15 4.47E-15 3.20E-15
3.85E-15 3.88E-15 7.79E-15 7.16E-15 3.13E-15 8.80E-15 3.17E-15 9.89E-15
6.42E-15 8.51E-15 8.02E-15 7.84E-15 5.22E-15 7.15E-15 8.69E-15 5.91E-15
8.17E-15 3.89E-15 7.94E-15 3.54E-15 8.01E-15 6.78E-15 3.75E-12 1.09E-11
0.0000 0.5000 0.0000 1 9.62253E-15 kpt; spin; max resid (k); each band:
2.04E-15 3.81E-15 2.77E-15 6.91E-15 7.62E-15 7.84E-15 4.29E-15 3.35E-15
5.78E-15 8.41E-15 3.83E-15 6.68E-15 8.43E-15 7.21E-15 5.10E-15 5.67E-15
9.46E-15 7.53E-15 4.00E-15 8.77E-15 6.83E-15 9.22E-15 7.14E-15 5.41E-15
3.37E-15 8.47E-15 4.24E-15 9.62E-15 7.73E-15 9.45E-15 5.48E-15 9.02E-15
5.58E-15 6.13E-15 4.44E-15 8.63E-15 8.53E-15 7.44E-15 8.29E-15 8.77E-15
0.1250 0.5000 0.0000 1 9.66985E-15 kpt; spin; max resid (k); each band:
4.99E-15 3.97E-15 8.22E-15 7.70E-15 4.29E-15 7.25E-15 3.01E-15 6.90E-15
4.01E-15 5.99E-15 9.44E-15 2.92E-15 6.33E-15 5.68E-15 7.16E-15 8.75E-15
4.04E-15 3.18E-15 4.34E-15 8.87E-15 6.65E-15 4.71E-15 4.24E-15 8.33E-15
3.79E-15 2.76E-15 5.17E-15 7.19E-15 7.50E-15 3.33E-15 8.48E-15 6.80E-15
4.63E-15 7.22E-15 4.47E-15 5.41E-15 7.59E-15 6.91E-15 9.67E-15 7.76E-15
0.2500 0.5000 0.0000 1 7.07239E-10 kpt; spin; max resid (k); each band:
2.90E-15 5.38E-15 3.89E-15 7.56E-15 6.19E-15 8.11E-15 7.91E-15 7.59E-15
6.08E-15 6.90E-15 3.12E-15 3.02E-15 9.09E-15 5.42E-15 9.31E-15 9.90E-15
8.53E-15 4.87E-15 8.56E-15 7.02E-15 4.39E-15 5.19E-15 3.41E-15 2.21E-15
9.54E-15 8.57E-15 8.12E-15 8.26E-15 5.27E-15 8.35E-15 8.76E-15 6.71E-15
6.67E-15 6.77E-15 5.68E-15 4.47E-15 7.07E-15 9.25E-15 1.51E-10 7.07E-10
0.3750 0.5000 0.0000 1 1.58624E-10 kpt; spin; max resid (k); each band:
3.50E-15 7.22E-15 3.97E-15 4.10E-15 6.67E-15 9.31E-15 2.78E-15 5.68E-15
7.76E-15 2.97E-15 3.19E-15 2.88E-15 3.70E-15 9.14E-15 5.49E-15 6.41E-15
6.11E-15 7.79E-15 6.31E-15 7.85E-15 4.08E-15 7.61E-15 1.81E-15 8.20E-15
7.10E-15 8.54E-15 9.26E-15 8.41E-15 3.31E-15 9.79E-15 5.18E-15 3.17E-15
4.22E-15 7.01E-15 4.67E-15 7.39E-15 7.16E-15 6.81E-15 5.98E-11 1.59E-10
0.5000 0.5000 0.0000 1 7.43365E-14 kpt; spin; max resid (k); each band:
5.68E-15 8.30E-15 3.30E-15 4.81E-15 5.93E-15 7.54E-15 2.04E-15 5.27E-15
7.02E-15 8.78E-15 5.02E-15 5.03E-15 5.14E-15 8.84E-15 7.66E-15 7.67E-15
6.69E-15 7.07E-15 4.60E-15 4.00E-15 4.70E-15 7.88E-15 4.23E-15 6.21E-15
9.41E-15 7.44E-15 8.00E-15 4.05E-15 4.58E-15 3.83E-15 3.14E-15 4.78E-15
5.48E-15 7.57E-15 9.40E-15 4.55E-15 4.24E-15 7.62E-15 7.43E-14 5.62E-14
0.0000 0.0000 0.1250 1 6.31511E-08 kpt; spin; max resid (k); each band:
4.35E-15 8.11E-15 4.78E-15 4.25E-15 4.93E-15 7.32E-15 9.73E-15 7.11E-15
3.09E-15 7.44E-15 6.26E-15 6.03E-15 5.75E-15 7.46E-15 6.83E-15 8.41E-15
6.03E-15 7.26E-15 5.21E-15 9.66E-15 9.95E-15 8.15E-15 3.39E-15 6.35E-15
5.17E-15 5.82E-15 3.53E-15 8.14E-15 9.97E-15 9.53E-15 6.11E-15 6.02E-15
7.95E-15 3.21E-15 8.28E-15 4.97E-15 9.07E-15 6.29E-15 4.23E-13 6.32E-08
0.1250 0.0000 0.1250 1 1.19459E-07 kpt; spin; max resid (k); each band:
4.53E-15 3.40E-15 3.69E-15 4.09E-15 4.35E-15 2.78E-15 8.31E-15 1.32E-15
5.15E-15 7.13E-15 4.65E-15 6.19E-15 6.17E-15 8.89E-15 8.54E-15 6.31E-15
6.06E-15 6.54E-15 5.02E-15 9.17E-15 2.75E-15 4.85E-15 9.73E-15 8.31E-15
3.70E-15 5.93E-15 5.83E-15 5.07E-15 3.42E-15 9.41E-15 8.75E-15 9.17E-15
4.91E-15 4.10E-15 5.49E-15 5.53E-15 3.73E-15 8.78E-15 1.09E-11 1.19E-07
0.2500 0.0000 0.1250 1 6.17420E-06 kpt; spin; max resid (k); each band:
2.47E-15 7.71E-15 6.14E-15 5.06E-15 4.28E-15 9.08E-15 4.91E-15 3.13E-15
9.39E-15 4.50E-15 2.91E-15 4.09E-15 8.37E-15 6.41E-15 4.38E-15 8.30E-15
7.89E-15 6.14E-15 7.79E-15 5.97E-15 4.10E-15 6.87E-15 6.95E-15 8.11E-15
9.44E-15 5.91E-15 5.08E-15 9.54E-15 6.49E-15 9.84E-15 7.00E-15 5.06E-15
9.99E-15 9.16E-15 4.42E-15 9.70E-15 6.53E-15 5.74E-15 1.70E-09 6.17E-06
0.3750 0.0000 0.1250 1 1.05003E-12 kpt; spin; max resid (k); each band:
5.02E-15 8.85E-15 4.66E-15 6.78E-15 6.13E-15 9.00E-15 8.03E-15 4.08E-15
7.99E-15 5.07E-15 3.58E-15 7.25E-15 5.31E-15 9.67E-15 5.76E-15 7.50E-15
8.75E-15 6.90E-15 8.37E-15 5.92E-15 8.72E-15 3.98E-15 4.04E-15 4.93E-15
9.66E-15 5.35E-15 8.63E-15 4.38E-15 7.49E-15 4.13E-15 9.90E-15 6.98E-15
8.92E-15 8.31E-15 3.26E-15 7.57E-15 5.89E-15 6.43E-15 1.01E-12 1.05E-12
0.5000 0.0000 0.1250 1 9.84731E-15 kpt; spin; max resid (k); each band:
6.85E-15 3.55E-15 6.88E-15 7.07E-15 9.59E-15 4.55E-15 5.23E-15 3.33E-15
4.52E-15 4.23E-15 6.57E-15 8.30E-15 4.80E-15 6.71E-15 8.35E-15 8.62E-15
3.64E-15 6.62E-15 4.05E-15 4.55E-15 3.47E-15 3.09E-15 4.90E-15 9.19E-15
7.60E-15 7.29E-15 7.84E-15 3.03E-15 7.43E-15 9.85E-15 8.05E-15 7.66E-15
5.00E-15 3.89E-15 5.26E-15 3.49E-15 9.01E-15 7.77E-15 6.92E-15 4.09E-15
-0.3750 0.0000 0.1250 1 4.46637E-11 kpt; spin; max resid (k); each band:
3.22E-15 6.92E-15 4.74E-15 4.11E-15 9.72E-15 7.85E-15 6.67E-15 7.82E-15
5.95E-15 3.43E-15 5.06E-15 6.28E-15 8.04E-15 5.62E-15 4.17E-15 4.83E-15
3.69E-15 5.51E-15 7.63E-15 7.26E-15 4.52E-15 5.04E-15 7.74E-15 5.74E-15
9.14E-15 5.56E-15 8.69E-15 7.76E-15 2.86E-15 9.65E-15 8.91E-15 5.44E-15
5.17E-15 9.05E-15 9.99E-15 7.47E-15 5.38E-15 9.26E-15 2.17E-12 4.47E-11
-0.2500 0.0000 0.1250 1 4.02393E-06 kpt; spin; max resid (k); each band:
5.52E-15 7.90E-15 9.51E-15 3.51E-15 4.38E-15 6.88E-15 8.50E-15 7.39E-15
2.77E-15 3.02E-15 2.98E-15 5.22E-15 8.87E-15 6.45E-15 4.04E-15 8.18E-15
4.70E-15 3.49E-15 3.16E-15 9.77E-15 3.45E-15 5.90E-15 4.48E-15 7.26E-15
8.45E-15 6.48E-15 7.80E-15 6.22E-15 3.28E-15 7.86E-15 6.89E-15 7.94E-15
4.87E-15 9.27E-15 5.96E-15 5.95E-15 5.53E-15 9.22E-15 1.15E-10 4.02E-06
-0.1250 0.0000 0.1250 1 5.07642E-08 kpt; spin; max resid (k); each band:
2.56E-15 9.28E-15 9.99E-15 4.97E-15 4.44E-15 6.31E-15 5.09E-15 3.95E-15
5.73E-15 4.25E-15 7.68E-15 6.91E-15 6.80E-15 5.59E-15 7.03E-15 4.31E-15
5.51E-15 7.72E-15 6.25E-15 4.50E-15 5.97E-15 5.36E-15 4.48E-15 3.29E-15
6.76E-15 6.15E-15 1.00E-14 5.32E-15 7.53E-15 9.24E-15 9.08E-15 9.75E-15
6.93E-15 9.60E-15 8.85E-15 9.52E-15 6.13E-15 6.18E-15 1.17E-11 5.08E-08
0.0000 0.1250 0.1250 1 4.23210E-08 kpt; spin; max resid (k); each band:
4.96E-15 8.38E-15 5.90E-15 7.82E-15 5.82E-15 1.72E-15 7.99E-15 1.14E-15
5.77E-15 5.28E-15 7.94E-15 9.94E-15 9.44E-15 5.71E-15 6.83E-15 5.95E-15
5.31E-15 6.99E-15 4.40E-15 7.87E-15 4.74E-15 9.64E-15 5.76E-15 4.02E-15
5.94E-15 3.58E-15 9.80E-15 7.58E-15 3.16E-15 6.58E-15 6.07E-15 9.01E-15
4.16E-15 5.99E-15 8.30E-15 5.76E-15 2.66E-15 6.49E-15 4.69E-13 4.23E-08
0.1250 0.1250 0.1250 1 1.64924E-05 kpt; spin; max resid (k); each band:
5.94E-15 6.87E-15 4.18E-15 2.85E-15 9.34E-15 9.68E-15 6.81E-15 7.42E-15
6.07E-15 6.21E-15 8.40E-15 9.13E-15 7.42E-15 5.79E-15 9.07E-15 4.69E-15
4.09E-15 6.57E-15 4.84E-15 4.41E-15 3.35E-15 4.66E-15 2.30E-15 7.19E-15
8.85E-15 4.38E-15 5.46E-15 2.76E-15 5.09E-15 5.72E-15 5.41E-15 7.19E-15
9.58E-15 2.91E-15 9.89E-15 9.25E-15 7.33E-15 6.11E-15 3.64E-06 1.65E-05
0.2500 0.1250 0.1250 1 5.93887E-10 kpt; spin; max resid (k); each band:
2.89E-15 4.91E-15 6.26E-15 7.24E-15 4.87E-15 8.68E-15 5.49E-15 6.37E-15
8.28E-15 3.66E-15 7.00E-15 6.13E-15 8.64E-15 8.56E-15 9.50E-15 6.02E-15
5.42E-15 7.18E-15 3.79E-15 8.73E-15 9.42E-15 2.63E-15 7.65E-15 4.30E-15
4.93E-15 9.32E-15 5.70E-15 2.66E-15 4.83E-15 5.61E-15 7.37E-15 5.20E-15
9.95E-15 7.13E-15 8.79E-15 8.69E-15 9.69E-15 7.13E-15 2.44E-13 5.94E-10
0.3750 0.1250 0.1250 1 3.39608E-10 kpt; spin; max resid (k); each band:
2.37E-15 7.90E-15 4.55E-15 9.78E-15 7.73E-15 3.90E-15 7.77E-15 8.92E-15
3.48E-15 3.01E-15 8.08E-15 4.93E-15 3.69E-15 5.98E-15 8.98E-15 4.67E-15
5.22E-15 3.58E-15 9.85E-15 4.12E-15 6.57E-15 9.35E-15 9.46E-15 4.52E-15
8.58E-15 4.41E-15 7.27E-15 7.95E-15 6.79E-15 7.69E-15 5.13E-15 7.02E-15
9.58E-15 5.39E-15 9.35E-15 8.80E-15 4.32E-15 5.53E-15 1.37E-13 3.40E-10
0.5000 0.1250 0.1250 1 1.27793E-09 kpt; spin; max resid (k); each band:
5.82E-15 3.48E-15 5.02E-15 9.34E-15 6.49E-15 7.84E-15 4.09E-15 5.20E-15
3.93E-15 5.58E-15 3.87E-15 9.27E-15 3.80E-15 4.93E-15 5.70E-15 8.63E-15
5.25E-15 9.10E-15 8.61E-15 9.36E-15 5.09E-15 9.68E-15 6.92E-15 6.95E-15
6.16E-15 5.45E-15 8.98E-15 5.51E-15 4.96E-15 4.18E-15 5.37E-15 5.78E-15
5.90E-15 3.74E-15 9.40E-15 5.89E-15 7.36E-15 6.24E-15 1.10E-09 1.28E-09
-0.3750 0.1250 0.1250 1 7.33604E-12 kpt; spin; max resid (k); each band:
2.94E-15 8.17E-15 6.28E-15 5.59E-15 7.53E-15 5.30E-15 6.21E-15 6.16E-15
9.32E-15 6.66E-15 3.83E-15 6.06E-15 5.26E-15 6.50E-15 8.17E-15 5.45E-15
6.65E-15 8.06E-15 6.82E-15 6.15E-15 8.35E-15 5.61E-15 7.17E-15 4.22E-15
8.92E-15 7.02E-15 7.36E-15 4.17E-15 9.10E-15 4.87E-15 9.83E-15 4.58E-15
6.09E-15 9.92E-15 6.53E-15 4.78E-15 8.17E-15 8.65E-15 1.56E-12 7.34E-12
-0.2500 0.1250 0.1250 1 2.09481E-10 kpt; spin; max resid (k); each band:
2.15E-15 4.00E-15 9.69E-15 6.48E-15 3.34E-15 8.09E-15 4.38E-15 4.26E-15
8.76E-15 5.26E-15 5.12E-15 6.77E-15 8.64E-15 5.20E-15 7.56E-15 4.09E-15
9.71E-15 8.16E-15 5.46E-15 3.52E-15 3.97E-15 7.37E-15 3.83E-15 2.27E-15
5.94E-15 5.47E-15 5.58E-15 7.19E-15 4.48E-15 3.39E-15 9.16E-15 8.45E-15
6.41E-15 5.07E-15 4.58E-15 8.74E-15 6.73E-15 7.25E-15 3.05E-13 2.09E-10
-0.1250 0.1250 0.1250 1 3.62608E-05 kpt; spin; max resid (k); each band:
3.69E-15 3.71E-15 6.37E-15 3.23E-15 4.11E-15 8.91E-15 4.21E-15 3.30E-15
9.85E-15 6.30E-15 3.75E-15 5.63E-15 5.47E-15 9.04E-15 7.02E-15 7.85E-15
9.13E-15 9.41E-15 6.16E-15 4.50E-15 9.62E-15 3.65E-15 4.27E-15 3.94E-15
9.60E-15 3.93E-15 4.10E-15 7.85E-15 6.90E-15 4.37E-15 8.62E-15 8.35E-15
8.96E-15 4.43E-15 4.05E-15 9.71E-15 7.01E-15 9.98E-15 4.15E-06 3.63E-05
outwf : prtvol=0 or 1, do not print more k-points.
reduced coordinates (array xred) for 8 atoms
0.364087714090 0.364040460230 0.364518557020
-0.365553004120 0.864369909930 0.135377547120
0.134183929300 -0.365043749760 0.864325311330
0.861023681390 0.137653488050 -0.362346085500
-0.342242632240 -0.341776342390 -0.337850766630
0.340199832620 0.161458956000 0.841121422250
0.837293880360 0.340664710560 0.158014587190
0.157387106840 0.841099494230 0.341555247110
cartesian coordinates (angstrom) at end:
1 1.61467085140619 1.61558468996649 1.61784329117797
2 -1.62116917861893 3.83600985469674 0.60084638262245
3 0.59508429145813 -1.62003721484036 3.83613640348584
4 3.81850248417670 0.61089601873802 -1.60820120737669
5 -1.51779140300750 -1.51677817847271 -1.49948359469032
6 1.50873191301641 0.71654292824146 3.73315054568970
7 3.71326460728603 1.51184483846899 0.70131639355626
8 0.69798667729524 3.73273746758262 1.51592519629454
length scales= 8.380633532800 8.386465087600 8.387174504700 bohr
= 4.434840256672 4.437926182562 4.438301589922 angstroms
Eigenvalues (hartree) for nkpt= 260 k points:
kpt# 1, nband= 40, wtk= 0.00195, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.44825 -0.25806 -0.23662 -0.23629 -0.13617 -0.13471 -0.13462 -0.07346
-0.07018 -0.07003 -0.05115 -0.04733 -0.04712 -0.03417 -0.03413 -0.03400
-0.01597 -0.01368 -0.01349 0.04715 0.04823 0.04841 0.05679 0.05686
0.08084 0.08233 0.08241 0.16359 0.17452 0.17474 0.19612 0.19639
0.22168 0.22395 0.22403 0.26663 0.31255 0.31287 0.31449 0.36956
kpt# 2, nband= 40, wtk= 0.00391, kpt= 0.1250 0.0000 0.0000 (reduced coord)
-0.44396 -0.27599 -0.24077 -0.21940 -0.15237 -0.13242 -0.11243 -0.09507
-0.08171 -0.05460 -0.04863 -0.04650 -0.04099 -0.03531 -0.03239 -0.03199
-0.01958 -0.01524 -0.00617 0.04234 0.04399 0.05383 0.05549 0.05666
0.07405 0.08002 0.09281 0.15351 0.16260 0.17629 0.18056 0.20289
0.22745 0.22953 0.23361 0.28176 0.28879 0.32914 0.34170 0.35764
kpt# 3, nband= 40, wtk= 0.00391, kpt= 0.2500 0.0000 0.0000 (reduced coord)
-0.43125 -0.31037 -0.23370 -0.20349 -0.16090 -0.12620 -0.11666 -0.10039
-0.08813 -0.06475 -0.04327 -0.04135 -0.03424 -0.03333 -0.03098 -0.02654
-0.01926 -0.01358 -0.00109 0.03039 0.04192 0.05196 0.05637 0.05683
0.06878 0.07489 0.10901 0.14278 0.14820 0.16016 0.17530 0.21332
0.23563 0.23763 0.25514 0.28433 0.30428 0.31714 0.33133 0.34208
kpt# 4, nband= 40, wtk= 0.00391, kpt= 0.3750 0.0000 0.0000 (reduced coord)
-0.41074 -0.34689 -0.22198 -0.19513 -0.16158 -0.12920 -0.12373 -0.11378
-0.07109 -0.07014 -0.04832 -0.03935 -0.03288 -0.03237 -0.03063 -0.02931
-0.01832 -0.00495 0.00252 0.02036 0.04187 0.04790 0.05630 0.05678
0.06572 0.06821 0.11684 0.13397 0.13840 0.14747 0.20722 0.22686
0.24424 0.24670 0.26923 0.28302 0.28915 0.29347 0.30890 0.36750
kpt# 5, nband= 40, wtk= 0.00195, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-0.38910 -0.37429 -0.21228 -0.19950 -0.14814 -0.14699 -0.12004 -0.11961
-0.06604 -0.06513 -0.04756 -0.04576 -0.03471 -0.03388 -0.03166 -0.03152
-0.01032 -0.01017 0.01218 0.01283 0.04401 0.04446 0.05702 0.05738
0.06388 0.06420 0.12278 0.12341 0.13784 0.14216 0.23891 0.24400
0.24767 0.25134 0.26398 0.26814 0.28691 0.29095 0.31374 0.32151
kpt# 6, nband= 40, wtk= 0.00391, kpt= 0.0000 0.1250 0.0000 (reduced coord)
-0.44397 -0.27614 -0.24062 -0.21938 -0.15235 -0.13238 -0.11244 -0.09508
-0.08174 -0.05460 -0.04864 -0.04631 -0.04112 -0.03533 -0.03242 -0.03199
-0.01953 -0.01528 -0.00619 0.04218 0.04406 0.05393 0.05544 0.05672
0.07408 0.08000 0.09277 0.15354 0.16260 0.17625 0.18054 0.20296
0.22769 0.22964 0.23345 0.28170 0.28880 0.32927 0.34174 0.35738
kpt# 7, nband= 40, wtk= 0.00391, kpt= 0.1250 0.1250 0.0000 (reduced coord)
-0.43968 -0.28438 -0.24465 -0.21359 -0.15724 -0.12624 -0.11519 -0.10356
-0.07625 -0.05621 -0.05232 -0.04142 -0.03778 -0.03345 -0.03272 -0.02887
-0.02167 -0.01369 -0.00302 0.04047 0.04224 0.05139 0.05561 0.05640
0.07055 0.08142 0.09538 0.14808 0.15887 0.17690 0.17896 0.19061
0.22949 0.23315 0.25509 0.28331 0.28645 0.31050 0.34002 0.35748
kpt# 8, nband= 40, wtk= 0.00391, kpt= 0.2500 0.1250 0.0000 (reduced coord)
-0.42701 -0.30997 -0.24497 -0.20228 -0.16035 -0.13642 -0.11508 -0.09971
-0.08114 -0.06355 -0.04596 -0.03950 -0.03666 -0.03225 -0.02819 -0.02446
-0.01923 -0.01036 0.00053 0.03060 0.04059 0.04716 0.05465 0.05724
0.06622 0.07677 0.10665 0.14586 0.15090 0.16612 0.17526 0.19490
0.22137 0.25975 0.26632 0.26953 0.28905 0.30129 0.36188 0.37109
kpt# 9, nband= 40, wtk= 0.00391, kpt= 0.3750 0.1250 0.0000 (reduced coord)
-0.40661 -0.34405 -0.23381 -0.20272 -0.15862 -0.13999 -0.11464 -0.11237
-0.07477 -0.06541 -0.04507 -0.03929 -0.03550 -0.03121 -0.03000 -0.02395
-0.01708 -0.00483 0.00458 0.02060 0.04021 0.04359 0.05442 0.05671
0.06325 0.06990 0.11669 0.14144 0.14211 0.15346 0.19457 0.21529
0.22530 0.23929 0.24598 0.29722 0.30475 0.32073 0.34094 0.37374
kpt# 10, nband= 40, wtk= 0.00391, kpt= 0.5000 0.1250 0.0000 (reduced coord)
-0.38535 -0.37042 -0.22371 -0.21175 -0.14654 -0.14415 -0.11963 -0.11922
-0.06700 -0.06639 -0.04315 -0.04120 -0.03598 -0.03539 -0.02814 -0.02779
-0.01024 -0.00967 0.01301 0.01364 0.04114 0.04161 0.05537 0.05584
0.06406 0.06435 0.12777 0.13065 0.14121 0.14423 0.21249 0.21754
0.22743 0.22967 0.27558 0.27908 0.31931 0.32408 0.33809 0.34452
kpt# 11, nband= 40, wtk= 0.00391, kpt= -0.3750 0.1250 0.0000 (reduced coord)
-0.40679 -0.34315 -0.23869 -0.19822 -0.15739 -0.14055 -0.11388 -0.11322
-0.07556 -0.06587 -0.04481 -0.03907 -0.03549 -0.03131 -0.02955 -0.02436
-0.01756 -0.00430 0.00436 0.02074 0.04052 0.04345 0.05428 0.05701
0.06351 0.06956 0.11759 0.13698 0.14443 0.15406 0.19584 0.21525
0.22437 0.23794 0.24658 0.29662 0.30282 0.31908 0.34612 0.37304
kpt# 12, nband= 40, wtk= 0.00391, kpt= -0.2500 0.1250 0.0000 (reduced coord)
-0.42710 -0.30758 -0.25230 -0.19646 -0.16049 -0.13571 -0.11406 -0.10027
-0.08247 -0.06435 -0.04548 -0.03981 -0.03649 -0.03224 -0.02781 -0.02474
-0.01964 -0.01053 0.00088 0.03059 0.04095 0.04710 0.05460 0.05754
0.06659 0.07628 0.10724 0.14184 0.15309 0.16608 0.17550 0.19646
0.22085 0.25774 0.26858 0.27003 0.28531 0.29833 0.36207 0.37627
kpt# 13, nband= 40, wtk= 0.00391, kpt= -0.1250 0.1250 0.0000 (reduced coord)
-0.43972 -0.27937 -0.25555 -0.20729 -0.15695 -0.12695 -0.11392 -0.10258
-0.07806 -0.05713 -0.05219 -0.04147 -0.03739 -0.03320 -0.03279 -0.02899
-0.02097 -0.01495 -0.00252 0.04066 0.04202 0.05137 0.05571 0.05667
0.07103 0.08049 0.09605 0.14812 0.15519 0.17784 0.18104 0.19241
0.22905 0.23265 0.25424 0.27973 0.28890 0.30780 0.33624 0.36043
kpt# 14, nband= 40, wtk= 0.00391, kpt= 0.0000 0.2500 0.0000 (reduced coord)
-0.43127 -0.31055 -0.23353 -0.20341 -0.16091 -0.12617 -0.11655 -0.10039
-0.08821 -0.06471 -0.04314 -0.04136 -0.03429 -0.03330 -0.03100 -0.02664
-0.01928 -0.01357 -0.00117 0.03026 0.04201 0.05196 0.05645 0.05689
0.06883 0.07488 0.10894 0.14285 0.14814 0.16025 0.17512 0.21351
0.23602 0.23778 0.25505 0.28444 0.30418 0.31724 0.33136 0.34209
kpt# 15, nband= 40, wtk= 0.00391, kpt= 0.1250 0.2500 0.0000 (reduced coord)
-0.42703 -0.31013 -0.24471 -0.20235 -0.16068 -0.13599 -0.11785 -0.09084
-0.08651 -0.06285 -0.05053 -0.03776 -0.03606 -0.03109 -0.03024 -0.02289
-0.01997 -0.00961 0.00057 0.03095 0.03952 0.04794 0.05452 0.05740
0.06606 0.07689 0.10782 0.14279 0.14998 0.17039 0.17284 0.19259
0.22963 0.25754 0.26134 0.26810 0.29199 0.30760 0.35388 0.37312
kpt# 16, nband= 40, wtk= 0.00391, kpt= 0.2500 0.2500 0.0000 (reduced coord)
-0.41456 -0.31378 -0.26474 -0.20441 -0.15901 -0.14694 -0.11095 -0.09544
-0.07824 -0.06377 -0.05577 -0.04083 -0.03340 -0.03074 -0.02331 -0.01947
-0.01678 -0.00405 0.00382 0.03030 0.03353 0.04063 0.05221 0.05592
0.06268 0.07677 0.11134 0.14452 0.15659 0.16244 0.17620 0.19470
0.22863 0.23648 0.24954 0.25294 0.31900 0.32646 0.39236 0.39618
kpt# 17, nband= 40, wtk= 0.00391, kpt= 0.3750 0.2500 0.0000 (reduced coord)
-0.39458 -0.33620 -0.26227 -0.22322 -0.15064 -0.13993 -0.11420 -0.10632
-0.07499 -0.06458 -0.05411 -0.04466 -0.03561 -0.02825 -0.01894 -0.01527
-0.01287 -0.00345 0.00941 0.02126 0.03317 0.03548 0.05035 0.05269
0.06374 0.07337 0.11735 0.13589 0.15861 0.16860 0.17928 0.20313
0.21416 0.22400 0.23206 0.29466 0.34382 0.35730 0.38171 0.40258
kpt# 18, nband= 40, wtk= 0.00391, kpt= 0.5000 0.2500 0.0000 (reduced coord)
-0.37451 -0.35910 -0.25093 -0.24023 -0.13793 -0.13468 -0.11936 -0.11888
-0.06842 -0.06817 -0.05074 -0.04949 -0.03272 -0.03260 -0.01507 -0.01445
-0.00852 -0.00761 0.01471 0.01528 0.03315 0.03385 0.05015 0.05056
0.06798 0.06835 0.12386 0.12744 0.16566 0.16664 0.18371 0.18767
0.21071 0.21217 0.28488 0.28769 0.35998 0.36279 0.38412 0.38828
kpt# 19, nband= 40, wtk= 0.00391, kpt= -0.3750 0.2500 0.0000 (reduced coord)
-0.39503 -0.33365 -0.26884 -0.21859 -0.14900 -0.14080 -0.11328 -0.10708
-0.07549 -0.06517 -0.05381 -0.04534 -0.03545 -0.02810 -0.01854 -0.01563
-0.01353 -0.00254 0.00905 0.02140 0.03339 0.03555 0.05027 0.05289
0.06393 0.07309 0.11583 0.13894 0.15653 0.17029 0.17905 0.19947
0.21548 0.22338 0.23304 0.29402 0.34198 0.35562 0.38232 0.40263
kpt# 20, nband= 40, wtk= 0.00391, kpt= -0.2500 0.2500 0.0000 (reduced coord)
-0.41478 -0.30853 -0.27464 -0.19877 -0.15836 -0.14683 -0.11025 -0.09559
-0.07929 -0.06473 -0.05570 -0.04159 -0.03306 -0.03053 -0.02315 -0.01914
-0.01758 -0.00406 0.00414 0.03017 0.03401 0.04062 0.05218 0.05624
0.06294 0.07626 0.11088 0.14493 0.15763 0.16181 0.17636 0.19509
0.22332 0.23871 0.24995 0.25257 0.31616 0.32548 0.39102 0.39939
kpt# 21, nband= 40, wtk= 0.00391, kpt= -0.1250 0.2500 0.0000 (reduced coord)
-0.42712 -0.30773 -0.25210 -0.19661 -0.16068 -0.13458 -0.11792 -0.09058
-0.08825 -0.06294 -0.05103 -0.03773 -0.03626 -0.03086 -0.03008 -0.02345
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0.06652 0.07628 0.10793 0.14292 0.14979 0.16772 0.17511 0.19513
0.22739 0.25338 0.26223 0.26965 0.29006 0.30659 0.35272 0.37555
kpt# 22, nband= 40, wtk= 0.00391, kpt= 0.0000 0.3750 0.0000 (reduced coord)
-0.41079 -0.34704 -0.22182 -0.19502 -0.16161 -0.12921 -0.12363 -0.11368
-0.07112 -0.07016 -0.04837 -0.03927 -0.03289 -0.03236 -0.03061 -0.02933
-0.01843 -0.00495 0.00241 0.02030 0.04193 0.04792 0.05638 0.05686
0.06578 0.06821 0.11679 0.13386 0.13854 0.14762 0.20693 0.22713
0.24464 0.24696 0.26937 0.28306 0.28912 0.29353 0.30896 0.36724
kpt# 23, nband= 40, wtk= 0.00391, kpt= 0.1250 0.3750 0.0000 (reduced coord)
-0.40665 -0.34420 -0.23342 -0.20259 -0.15930 -0.14421 -0.11297 -0.10355
-0.07703 -0.06677 -0.04986 -0.04079 -0.03814 -0.03017 -0.02745 -0.02255
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0.06326 0.07052 0.11578 0.13522 0.14191 0.15912 0.20019 0.20445
0.23463 0.23847 0.24704 0.29401 0.30785 0.32145 0.34985 0.35396
kpt# 24, nband= 40, wtk= 0.00391, kpt= 0.2500 0.3750 0.0000 (reduced coord)
-0.39460 -0.33632 -0.26201 -0.22308 -0.15248 -0.14432 -0.10835 -0.09569
-0.07621 -0.07244 -0.05706 -0.04874 -0.03050 -0.02798 -0.02315 -0.01540
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0.06420 0.07490 0.11287 0.13284 0.15627 0.17382 0.18087 0.20415
0.21547 0.21975 0.24036 0.29503 0.34520 0.35137 0.36526 0.40781
kpt# 25, nband= 40, wtk= 0.00391, kpt= 0.3750 0.3750 0.0000 (reduced coord)
-0.37564 -0.33249 -0.28275 -0.25175 -0.13926 -0.13263 -0.11261 -0.09889
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0.06949 0.07767 0.10998 0.12389 0.15772 0.17764 0.18102 0.18530
0.21634 0.24878 0.26254 0.27581 0.36235 0.37767 0.38811 0.40804
kpt# 26, nband= 40, wtk= 0.00391, kpt= 0.5000 0.3750 0.0000 (reduced coord)
-0.35874 -0.34193 -0.28066 -0.27136 -0.12473 -0.12262 -0.11637 -0.11530
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0.07490 0.07552 0.11234 0.11488 0.16246 0.16755 0.18032 0.18131
0.23516 0.23731 0.29240 0.29481 0.35703 0.35971 0.38821 0.39367
kpt# 27, nband= 40, wtk= 0.00391, kpt= -0.3750 0.3750 0.0000 (reduced coord)
-0.37656 -0.32743 -0.29154 -0.24706 -0.13903 -0.13263 -0.11029 -0.10039
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0.06968 0.07751 0.10782 0.12584 0.16244 0.17357 0.17942 0.18459
0.21811 0.24964 0.25980 0.27622 0.36159 0.37750 0.39024 0.40554
kpt# 28, nband= 40, wtk= 0.00391, kpt= -0.2500 0.3750 0.0000 (reduced coord)
-0.39505 -0.33376 -0.26867 -0.21834 -0.15165 -0.14438 -0.10665 -0.09719
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0.06436 0.07453 0.11150 0.13374 0.15937 0.17323 0.18095 0.20057
0.21524 0.22111 0.23862 0.29493 0.34306 0.35016 0.36797 0.40899
kpt# 29, nband= 40, wtk= 0.00391, kpt= -0.1250 0.3750 0.0000 (reduced coord)
-0.40683 -0.34329 -0.23842 -0.19797 -0.15899 -0.14321 -0.11208 -0.10585
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0.06348 0.07018 0.11507 0.13571 0.14228 0.16022 0.19967 0.20540
0.23177 0.23709 0.24749 0.29449 0.30590 0.32118 0.35091 0.35582
kpt# 30, nband= 40, wtk= 0.00195, kpt= 0.0000 0.5000 0.0000 (reduced coord)
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0.06387 0.06426 0.12280 0.12322 0.13803 0.14230 0.23911 0.24441
0.24794 0.25145 0.26406 0.26805 0.28682 0.29100 0.31349 0.32124
kpt# 31, nband= 40, wtk= 0.00391, kpt= 0.1250 0.5000 0.0000 (reduced coord)
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0.06459 0.06481 0.12282 0.12339 0.14630 0.15034 0.21368 0.21743
0.22660 0.22949 0.27985 0.28258 0.31987 0.32103 0.33218 0.33996
kpt# 32, nband= 40, wtk= 0.00391, kpt= 0.2500 0.5000 0.0000 (reduced coord)
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0.21361 0.21673 0.28688 0.29014 0.34608 0.34775 0.38130 0.38896
kpt# 33, nband= 40, wtk= 0.00391, kpt= 0.3750 0.5000 0.0000 (reduced coord)
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0.24134 0.24323 0.29204 0.29608 0.34178 0.34257 0.39739 0.40291
kpt# 34, nband= 40, wtk= 0.00195, kpt= 0.5000 0.5000 0.0000 (reduced coord)
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0.08036 0.08121 0.10389 0.10601 0.15684 0.16190 0.17968 0.18085
0.26588 0.26820 0.30462 0.30752 0.32734 0.32888 0.37764 0.38289
kpt# 35, nband= 40, wtk= 0.00391, kpt= 0.0000 0.0000 0.1250 (reduced coord)
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-0.01961 -0.01521 -0.00622 0.04217 0.04403 0.05397 0.05545 0.05671
0.07409 0.07995 0.09281 0.15355 0.16248 0.17630 0.18060 0.20288
0.22758 0.22973 0.23354 0.28168 0.28898 0.32915 0.34163 0.35739
kpt# 36, nband= 40, wtk= 0.00391, kpt= 0.1250 0.0000 0.1250 (reduced coord)
-0.43968 -0.28446 -0.24447 -0.21365 -0.15724 -0.12632 -0.11528 -0.10350
-0.07619 -0.05627 -0.05227 -0.04135 -0.03773 -0.03347 -0.03273 -0.02886
-0.02175 -0.01362 -0.00310 0.04036 0.04236 0.05137 0.05560 0.05640
0.07058 0.08133 0.09543 0.14802 0.15889 0.17701 0.17901 0.19069
0.22941 0.23304 0.25498 0.28349 0.28615 0.31057 0.34010 0.35756
kpt# 37, nband= 40, wtk= 0.00391, kpt= 0.2500 0.0000 0.1250 (reduced coord)
-0.42701 -0.31003 -0.24477 -0.20240 -0.16068 -0.13607 -0.11797 -0.09088
-0.08631 -0.06291 -0.05064 -0.03767 -0.03602 -0.03108 -0.03021 -0.02282
-0.01999 -0.00964 0.00056 0.03109 0.03943 0.04795 0.05444 0.05737
0.06605 0.07683 0.10794 0.14273 0.15012 0.17023 0.17295 0.19257
0.22957 0.25740 0.26120 0.26780 0.29202 0.30751 0.35395 0.37337
kpt# 38, nband= 40, wtk= 0.00391, kpt= 0.3750 0.0000 0.1250 (reduced coord)
-0.40660 -0.34407 -0.23354 -0.20268 -0.15928 -0.14426 -0.11308 -0.10352
-0.07693 -0.06680 -0.04999 -0.04064 -0.03812 -0.03027 -0.02741 -0.02255
-0.01639 -0.00415 0.00486 0.02085 0.03957 0.04369 0.05448 0.05756
0.06324 0.07046 0.11594 0.13532 0.14183 0.15878 0.20008 0.20463
0.23464 0.23828 0.24686 0.29389 0.30770 0.32139 0.34975 0.35410
kpt# 39, nband= 40, wtk= 0.00391, kpt= 0.5000 0.0000 0.1250 (reduced coord)
-0.38534 -0.37042 -0.22358 -0.21135 -0.14954 -0.14927 -0.11350 -0.11134
-0.06809 -0.06734 -0.05043 -0.04891 -0.03332 -0.03261 -0.02681 -0.02624
-0.00925 -0.00899 0.01322 0.01389 0.04077 0.04125 0.05606 0.05666
0.06461 0.06473 0.12285 0.12358 0.14605 0.15018 0.21357 0.21719
0.22642 0.22940 0.28006 0.28296 0.31980 0.32095 0.33209 0.33984
kpt# 40, nband= 40, wtk= 0.00391, kpt= -0.3750 0.0000 0.1250 (reduced coord)
-0.40679 -0.34314 -0.23863 -0.19805 -0.15896 -0.14317 -0.11206 -0.10595
-0.07700 -0.06682 -0.04972 -0.04140 -0.03805 -0.03024 -0.02749 -0.02225
-0.01666 -0.00407 0.00504 0.02087 0.03962 0.04361 0.05458 0.05750
0.06342 0.07022 0.11505 0.13590 0.14202 0.16011 0.19975 0.20522
0.23169 0.23699 0.24747 0.29457 0.30583 0.32102 0.35071 0.35605
kpt# 41, nband= 40, wtk= 0.00391, kpt= -0.2500 0.0000 0.1250 (reduced coord)
-0.42711 -0.30754 -0.25232 -0.19668 -0.16064 -0.13454 -0.11789 -0.09061
-0.08828 -0.06297 -0.05106 -0.03783 -0.03617 -0.03085 -0.03016 -0.02337
-0.01943 -0.01021 0.00113 0.03108 0.03944 0.04784 0.05458 0.05750
0.06647 0.07633 0.10795 0.14278 0.14995 0.16782 0.17503 0.19485
0.22734 0.25333 0.26229 0.26970 0.29017 0.30651 0.35268 0.37541
kpt# 42, nband= 40, wtk= 0.00391, kpt= -0.1250 0.0000 0.1250 (reduced coord)
-0.43972 -0.27936 -0.25557 -0.20733 -0.15689 -0.12694 -0.11391 -0.10251
-0.07818 -0.05717 -0.05220 -0.04153 -0.03731 -0.03314 -0.03278 -0.02899
-0.02095 -0.01503 -0.00248 0.04054 0.04211 0.05136 0.05573 0.05667
0.07099 0.08051 0.09608 0.14810 0.15517 0.17793 0.18091 0.19222
0.22919 0.23276 0.25430 0.27967 0.28926 0.30774 0.33605 0.36027
kpt# 43, nband= 40, wtk= 0.00391, kpt= 0.0000 0.1250 0.1250 (reduced coord)
-0.43972 -0.27947 -0.25552 -0.20722 -0.15688 -0.12697 -0.11395 -0.10250
-0.07805 -0.05716 -0.05223 -0.04145 -0.03732 -0.03321 -0.03280 -0.02901
-0.02091 -0.01509 -0.00250 0.04058 0.04200 0.05141 0.05576 0.05669
0.07103 0.08042 0.09610 0.14812 0.15512 0.17801 0.18106 0.19234
0.22900 0.23278 0.25430 0.27947 0.28915 0.30793 0.33623 0.36038
kpt# 44, nband= 40, wtk= 0.00391, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43544 -0.28741 -0.25228 -0.21213 -0.15515 -0.12593 -0.12337 -0.10160
-0.07257 -0.06062 -0.04633 -0.04521 -0.03692 -0.03394 -0.03066 -0.02397
-0.02199 -0.01310 -0.00058 0.03936 0.04106 0.04924 0.05260 0.05738
0.06886 0.08161 0.09718 0.14158 0.15534 0.17191 0.18627 0.19983
0.21768 0.23906 0.25914 0.26722 0.30021 0.30376 0.36017 0.36737
kpt# 45, nband= 40, wtk= 0.00391, kpt= 0.2500 0.1250 0.1250 (reduced coord)
-0.42282 -0.30921 -0.24956 -0.21087 -0.16088 -0.13396 -0.12329 -0.09508
-0.07736 -0.06269 -0.04781 -0.03857 -0.03667 -0.03389 -0.02866 -0.02224
-0.01486 -0.00898 0.00191 0.03124 0.03861 0.04555 0.05056 0.05751
0.06474 0.07794 0.10597 0.13860 0.15444 0.17154 0.18032 0.19550
0.22619 0.23513 0.25112 0.27763 0.31285 0.32691 0.34134 0.36175
kpt# 46, nband= 40, wtk= 0.00391, kpt= 0.3750 0.1250 0.1250 (reduced coord)
-0.40251 -0.34125 -0.23824 -0.21109 -0.16970 -0.14228 -0.11626 -0.09407
-0.07974 -0.06545 -0.04682 -0.03866 -0.03823 -0.03168 -0.02579 -0.02317
-0.01290 -0.00440 0.00673 0.02126 0.03810 0.04142 0.05137 0.05641
0.06270 0.07141 0.11612 0.13759 0.14866 0.15858 0.18946 0.20648
0.21578 0.24573 0.26570 0.28666 0.30020 0.34033 0.35178 0.37326
kpt# 47, nband= 40, wtk= 0.00391, kpt= 0.5000 0.1250 0.1250 (reduced coord)
-0.38164 -0.36658 -0.22982 -0.21754 -0.15938 -0.15818 -0.10500 -0.10353
-0.07172 -0.07109 -0.04515 -0.04327 -0.03456 -0.03381 -0.02506 -0.02480
-0.00893 -0.00811 0.01418 0.01487 0.03865 0.03925 0.05360 0.05424
0.06518 0.06549 0.12880 0.13038 0.14466 0.14843 0.19324 0.19665
0.25139 0.25444 0.27198 0.27433 0.30644 0.31394 0.36934 0.37421
kpt# 48, nband= 40, wtk= 0.00391, kpt= -0.3750 0.1250 0.1250 (reduced coord)
-0.40289 -0.33938 -0.24671 -0.20358 -0.16925 -0.14218 -0.11497 -0.09550
-0.08037 -0.06562 -0.04528 -0.03988 -0.03867 -0.03211 -0.02546 -0.02308
-0.01346 -0.00386 0.00666 0.02136 0.03851 0.04112 0.05149 0.05650
0.06298 0.07102 0.11617 0.13708 0.14863 0.15820 0.19198 0.20446
0.21536 0.24540 0.26520 0.28685 0.29930 0.34139 0.35171 0.37067
kpt# 49, nband= 40, wtk= 0.00391, kpt= -0.2500 0.1250 0.1250 (reduced coord)
-0.42301 -0.30411 -0.26194 -0.20398 -0.15906 -0.13156 -0.12403 -0.09584
-0.07866 -0.06293 -0.04772 -0.03869 -0.03701 -0.03455 -0.02833 -0.02195
-0.01533 -0.00932 0.00248 0.03110 0.03900 0.04543 0.05082 0.05783
0.06510 0.07718 0.10651 0.13951 0.15013 0.17097 0.18071 0.20092
0.22371 0.23363 0.25175 0.27800 0.30949 0.32439 0.34154 0.36339
kpt# 50, nband= 40, wtk= 0.00391, kpt= -0.1250 0.1250 0.1250 (reduced coord)
-0.43552 -0.27466 -0.27095 -0.20717 -0.15222 -0.12815 -0.12050 -0.10157
-0.07499 -0.06009 -0.04697 -0.04585 -0.03686 -0.03397 -0.02997 -0.02386
-0.02123 -0.01477 0.00003 0.03998 0.04025 0.04965 0.05260 0.05779
0.06912 0.08058 0.09812 0.14471 0.14740 0.17210 0.19046 0.20271
0.21524 0.24055 0.25617 0.26966 0.29541 0.29946 0.36716 0.36876
prteigrs : prtvol=0 or 1, do not print more k-points.
,Min el dens= 1.4362E-03 el/bohr^3 at reduced coord. 0.1296 0.6296 0.8704
, next min= 1.5261E-03 el/bohr^3 at reduced coord. 0.6296 0.8704 0.1296
,Max el dens= 7.4957E-01 el/bohr^3 at reduced coord. 0.1111 0.7222 0.8889
, next max= 7.4945E-01 el/bohr^3 at reduced coord. 0.2778 0.3889 0.3889
====================================================================== ==========
== DATASET 3 ==================================================================
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 8.3806335 0.0000000 0.0000000 G(1)= 0.1193227 0.0000000 0.0000000
R(2)= 0.0000000 8.3864651 0.0000000 G(2)= 0.0000000 0.1192398 0.0000000
R(3)= 0.0000000 0.0000000 8.3871745 G(3)= 0.0000000 0.0000000 0.1192297
Unit cell volume ucvol= 5.8948325E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 54 54 54
ecut(hartree)= 50.000 => boxcut(ratio)= 2.02268
---------------------------------------------------------------------- ----------
-inwffil : will read wavefunctions from disk file Fe4Si3GeDOSxo_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 4958, make ikpt,npw= 1 4958
- newkpt: read input wf with ikpt,npw= 2 9931, make ikpt,npw= 2 9931
- newkpt: read input wf with ikpt,npw= 3 9987, make ikpt,npw= 3 9987
- newkpt: read input wf with ikpt,npw= 4 9974, make ikpt,npw= 4 9974
- newkpt: read input wf with ikpt,npw= 5 4965, make ikpt,npw= 5 4965
- newkpt: read input wf with ikpt,npw= 6 9935, make ikpt,npw= 6 9935
- newkpt: read input wf with ikpt,npw= 7 9965, make ikpt,npw= 7 9965
- newkpt: read input wf with ikpt,npw= 8 9966, make ikpt,npw= 8 9966
- newkpt: read input wf with ikpt,npw= 9 9944, make ikpt,npw= 9 9944
- newkpt: read input wf with ikpt,npw= 10 9964, make ikpt,npw= 10 9964
- newkpt: read input wf with ikpt,npw= 11 9944, make ikpt,npw= 11 9944
- newkpt: read input wf with ikpt,npw= 12 9966, make ikpt,npw= 12 9966
- newkpt: read input wf with ikpt,npw= 13 9965, make ikpt,npw= 13 9965
- newkpt: read input wf with ikpt,npw= 14 9979, make ikpt,npw= 14 9979
- newkpt: read input wf with ikpt,npw= 15 9970, make ikpt,npw= 15 9970
- newkpt: read input wf with ikpt,npw= 16 9963, make ikpt,npw= 16 9963
- newkpt: read input wf with ikpt,npw= 17 9950, make ikpt,npw= 17 9950
- newkpt: read input wf with ikpt,npw= 18 9954, make ikpt,npw= 18 9954
- newkpt: read input wf with ikpt,npw= 19 9950, make ikpt,npw= 19 9950
- newkpt: read input wf with ikpt,npw= 20 9963, make ikpt,npw= 20 9963
- newkpt: read input wf with ikpt,npw= 21 9970, make ikpt,npw= 21 9970
- newkpt: read input wf with ikpt,npw= 22 9976, make ikpt,npw= 22 9976
- newkpt: read input wf with ikpt,npw= 23 9952, make ikpt,npw= 23 9952
- newkpt: read input wf with ikpt,npw= 24 9948, make ikpt,npw= 24 9948
- newkpt: read input wf with ikpt,npw= 25 9959, make ikpt,npw= 25 9959
- newkpt: read input wf with ikpt,npw= 26 9970, make ikpt,npw= 26 9970
- newkpt: read input wf with ikpt,npw= 27 9959, make ikpt,npw= 27 9959
- newkpt: read input wf with ikpt,npw= 28 9948, make ikpt,npw= 28 9948
- newkpt: read input wf with ikpt,npw= 29 9952, make ikpt,npw= 29 9952
- newkpt: read input wf with ikpt,npw= 30 4965, make ikpt,npw= 30 4965
- newkpt: read input wf with ikpt,npw= 31 9966, make ikpt,npw= 31 9966
- newkpt: read input wf with ikpt,npw= 32 9954, make ikpt,npw= 32 9954
- newkpt: read input wf with ikpt,npw= 33 9974, make ikpt,npw= 33 9974
- newkpt: read input wf with ikpt,npw= 34 4986, make ikpt,npw= 34 4986
- newkpt: read input wf with ikpt,npw= 35 9935, make ikpt,npw= 35 9935
- newkpt: read input wf with ikpt,npw= 36 9965, make ikpt,npw= 36 9965
- newkpt: read input wf with ikpt,npw= 37 9966, make ikpt,npw= 37 9966
- newkpt: read input wf with ikpt,npw= 38 9946, make ikpt,npw= 38 9946
- newkpt: read input wf with ikpt,npw= 39 9964, make ikpt,npw= 39 9964
- newkpt: read input wf with ikpt,npw= 40 9946, make ikpt,npw= 40 9946
- newkpt: read input wf with ikpt,npw= 41 9966, make ikpt,npw= 41 9966
- newkpt: read input wf with ikpt,npw= 42 9965, make ikpt,npw= 42 9965
- newkpt: read input wf with ikpt,npw= 43 9961, make ikpt,npw= 43 9961
- newkpt: read input wf with ikpt,npw= 44 9950, make ikpt,npw= 44 9950
- newkpt: read input wf with ikpt,npw= 45 9960, make ikpt,npw= 45 9960
- newkpt: read input wf with ikpt,npw= 46 9973, make ikpt,npw= 46 9973
- newkpt: read input wf with ikpt,npw= 47 9976, make ikpt,npw= 47 9976
- newkpt: read input wf with ikpt,npw= 48 9973, make ikpt,npw= 48 9973
- newkpt: read input wf with ikpt,npw= 49 9960, make ikpt,npw= 49 9960
- newkpt: read input wf with ikpt,npw= 50 9950, make ikpt,npw= 50 9950
- newkpt : prtvol=0 or 1, do not print more k-points.
====================================================================== ==========
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
3.28E-15 8.95E-15 4.15E-15 4.47E-15 5.86E-15 9.19E-15 9.67E-15 5.25E-15
5.16E-15 9.51E-15 7.64E-15 3.71E-15 7.30E-15 5.62E-15 7.93E-15 9.89E-15
6.42E-15 5.35E-15 8.16E-15 5.83E-15 4.39E-15 8.25E-15 4.36E-15 6.05E-15
3.85E-15 9.16E-15 8.38E-15 8.78E-15 4.63E-15 9.17E-15 6.95E-15 8.43E-15
3.39E-15 8.07E-15 8.00E-15 8.78E-15 9.15E-15 8.41E-15 1.76E-13 1.99E-06
-4.4825E-01 -2.5806E-01 -2.3662E-01 -2.3629E-01 -1.3617E-01 -1.3471E-01
-1.3462E-01 -7.3455E-02 -7.0184E-02 -7.0027E-02 -5.1151E-02 -4.7325E-02
-4.7123E-02 -3.4166E-02 -3.4130E-02 -3.4000E-02 -1.5975E-02 -1.3681E-02
-1.3493E-02 4.7149E-02 4.8229E-02 4.8415E-02 5.6786E-02 5.6860E-02
8.0839E-02 8.2335E-02 8.2413E-02 1.6359E-01 1.7452E-01 1.7474E-01
1.9612E-01 1.9639E-01 2.2168E-01 2.2395E-01 2.2403E-01 2.6663E-01
3.1255E-01 3.1287E-01 3.1449E-01 3.6956E-01
prteigrs : nnsclo,ikpt= 1000 1 max resid (incl. the buffer)= 1.98850E-06
Non-SCF case, kpt 2 ( 0.12500 0.00000 0.00000), residuals and eigenvalues=
6.28E-15 3.03E-15 5.39E-15 9.12E-15 3.19E-15 6.06E-15 7.47E-15 5.58E-15
4.87E-15 8.22E-15 7.93E-15 8.13E-15 5.10E-15 5.13E-15 7.74E-15 6.72E-15
6.52E-15 4.88E-15 5.32E-15 3.90E-15 5.07E-15 3.69E-15 4.70E-15 4.71E-15
5.93E-15 8.49E-15 8.26E-15 8.44E-15 7.25E-15 6.03E-15 4.58E-15 5.55E-15
6.10E-15 5.70E-15 8.59E-15 9.04E-15 6.68E-15 9.39E-15 8.98E-12 1.10E-05
-4.4396E-01 -2.7599E-01 -2.4077E-01 -2.1940E-01 -1.5237E-01 -1.3242E-01
-1.1243E-01 -9.5071E-02 -8.1707E-02 -5.4603E-02 -4.8631E-02 -4.6497E-02
-4.0994E-02 -3.5307E-02 -3.2389E-02 -3.1991E-02 -1.9578E-02 -1.5238E-02
-6.1699E-03 4.2344E-02 4.3994E-02 5.3831E-02 5.5493E-02 5.6663E-02
7.4054E-02 8.0015E-02 9.2805E-02 1.5351E-01 1.6260E-01 1.7629E-01
1.8056E-01 2.0289E-01 2.2745E-01 2.2953E-01 2.3361E-01 2.8176E-01
2.8879E-01 3.2914E-01 3.4170E-01 3.5764E-01
prteigrs : nnsclo,ikpt= 1000 2 max resid (incl. the buffer)= 1.10141E-05
Non-SCF case, kpt 3 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
5.47E-15 6.91E-15 5.56E-15 4.16E-15 5.32E-15 3.98E-15 9.26E-15 3.66E-15
4.98E-15 9.81E-15 6.74E-15 4.90E-15 5.33E-15 5.72E-15 7.87E-15 7.92E-15
8.01E-15 6.18E-15 5.09E-15 2.26E-15 6.52E-15 3.86E-15 3.57E-15 4.52E-15
4.85E-15 7.70E-15 6.13E-15 6.51E-15 7.50E-15 7.83E-15 9.38E-15 2.76E-15
9.26E-15 9.76E-15 9.29E-15 5.06E-15 6.44E-15 8.91E-15 2.34E-12 6.63E-10
-4.3125E-01 -3.1037E-01 -2.3370E-01 -2.0349E-01 -1.6090E-01 -1.2620E-01
-1.1666E-01 -1.0039E-01 -8.8125E-02 -6.4746E-02 -4.3267E-02 -4.1352E-02
-3.4244E-02 -3.3332E-02 -3.0981E-02 -2.6538E-02 -1.9262E-02 -1.3576E-02
-1.0850E-03 3.0394E-02 4.1925E-02 5.1965E-02 5.6367E-02 5.6829E-02
6.8781E-02 7.4889E-02 1.0901E-01 1.4278E-01 1.4820E-01 1.6016E-01
1.7530E-01 2.1332E-01 2.3563E-01 2.3763E-01 2.5514E-01 2.8433E-01
3.0428E-01 3.1714E-01 3.3133E-01 3.4208E-01
prteigrs : nnsclo,ikpt= 1000 3 max resid (incl. the buffer)= 6.63041E-10
Non-SCF case, kpt 4 ( 0.37500 0.00000 0.00000), residuals and eigenvalues=
5.15E-15 9.47E-15 9.52E-15 5.31E-15 3.86E-15 4.16E-15 9.17E-15 2.94E-15
9.55E-15 6.90E-15 3.95E-15 7.20E-15 9.06E-15 5.50E-15 6.88E-15 6.57E-15
5.17E-15 4.24E-15 9.35E-15 1.95E-15 4.57E-15 7.50E-15 9.77E-15 5.14E-15
5.85E-15 4.94E-15 5.33E-15 6.05E-15 6.59E-15 7.06E-15 8.61E-15 7.57E-15
7.89E-15 8.31E-15 9.29E-15 7.80E-15 5.73E-15 9.28E-15 3.53E-14 4.83E-07
-4.1074E-01 -3.4689E-01 -2.2198E-01 -1.9513E-01 -1.6158E-01 -1.2920E-01
-1.2373E-01 -1.1378E-01 -7.1094E-02 -7.0137E-02 -4.8323E-02 -3.9351E-02
-3.2876E-02 -3.2372E-02 -3.0634E-02 -2.9307E-02 -1.8316E-02 -4.9537E-03
2.5203E-03 2.0364E-02 4.1868E-02 4.7897E-02 5.6299E-02 5.6776E-02
6.5725E-02 6.8209E-02 1.1684E-01 1.3397E-01 1.3840E-01 1.4747E-01
2.0722E-01 2.2686E-01 2.4424E-01 2.4670E-01 2.6923E-01 2.8302E-01
2.8915E-01 2.9347E-01 3.0890E-01 3.6750E-01
prteigrs : nnsclo,ikpt= 1000 4 max resid (incl. the buffer)= 4.83391E-07
Non-SCF case, kpt 5 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
5.19E-15 4.66E-15 3.98E-15 3.22E-15 9.55E-15 2.91E-15 4.86E-15 7.21E-15
4.61E-15 3.47E-15 9.91E-15 4.71E-15 3.89E-15 5.66E-15 6.87E-15 9.73E-15
7.20E-15 9.40E-15 7.70E-15 5.65E-15 8.96E-15 7.73E-15 8.74E-15 7.36E-15
5.06E-15 3.84E-15 3.03E-15 4.77E-15 5.00E-15 4.94E-15 8.07E-15 7.51E-15
5.42E-15 5.75E-15 5.23E-15 5.94E-15 8.48E-15 9.80E-15 5.89E-15 5.11E-15
-3.8910E-01 -3.7429E-01 -2.1228E-01 -1.9950E-01 -1.4814E-01 -1.4699E-01
-1.2004E-01 -1.1961E-01 -6.6044E-02 -6.5133E-02 -4.7560E-02 -4.5761E-02
-3.4711E-02 -3.3878E-02 -3.1663E-02 -3.1517E-02 -1.0320E-02 -1.0175E-02
1.2179E-02 1.2834E-02 4.4008E-02 4.4460E-02 5.7019E-02 5.7376E-02
6.3877E-02 6.4201E-02 1.2278E-01 1.2341E-01 1.3784E-01 1.4216E-01
2.3891E-01 2.4400E-01 2.4767E-01 2.5134E-01 2.6398E-01 2.6814E-01
2.8691E-01 2.9095E-01 3.1374E-01 3.2151E-01
Non-SCF case, kpt 6 ( 0.00000 0.12500 0.00000), residuals and eigenvalues=
8.34E-15 9.12E-15 9.20E-15 4.43E-15 4.02E-15 6.25E-15 6.71E-15 5.58E-15
5.61E-15 7.19E-15 6.28E-15 4.27E-15 8.77E-15 5.92E-15 5.65E-15 9.96E-15
8.84E-15 4.92E-15 4.62E-15 3.00E-15 7.55E-15 7.39E-15 6.45E-15 9.65E-15
6.25E-15 8.52E-15 4.27E-15 9.19E-15 8.20E-15 9.34E-15 7.63E-15 5.94E-15
9.77E-15 4.32E-15 9.58E-15 9.10E-15 9.64E-15 7.15E-15 1.15E-13 1.08E-05
-4.4397E-01 -2.7614E-01 -2.4062E-01 -2.1938E-01 -1.5235E-01 -1.3238E-01
-1.1244E-01 -9.5079E-02 -8.1741E-02 -5.4596E-02 -4.8645E-02 -4.6305E-02
-4.1119E-02 -3.5330E-02 -3.2421E-02 -3.1988E-02 -1.9533E-02 -1.5281E-02
-6.1934E-03 4.2182E-02 4.4064E-02 5.3926E-02 5.5442E-02 5.6721E-02
7.4084E-02 8.0001E-02 9.2772E-02 1.5354E-01 1.6260E-01 1.7625E-01
1.8054E-01 2.0296E-01 2.2769E-01 2.2964E-01 2.3345E-01 2.8170E-01
2.8880E-01 3.2927E-01 3.4174E-01 3.5738E-01
prteigrs : nnsclo,ikpt= 1000 6 max resid (incl. the buffer)= 1.07610E-05
Non-SCF case, kpt 7 ( 0.12500 0.12500 0.00000), residuals and eigenvalues=
1.66E-15 2.81E-15 9.86E-15 7.10E-15 6.62E-15 1.92E-15 5.45E-15 5.17E-15
5.26E-15 7.33E-15 8.09E-15 4.26E-15 7.89E-15 6.24E-15 6.92E-15 3.57E-15
4.93E-15 8.88E-15 4.23E-15 7.09E-15 5.47E-15 8.80E-15 6.71E-15 5.86E-15
5.43E-15 9.89E-15 6.90E-15 7.10E-15 8.31E-15 3.93E-15 5.53E-15 7.27E-15
8.73E-15 7.10E-15 3.24E-15 5.51E-15 6.30E-15 7.96E-15 1.72E-12 1.24E-08
-4.3968E-01 -2.8438E-01 -2.4465E-01 -2.1359E-01 -1.5724E-01 -1.2624E-01
-1.1519E-01 -1.0356E-01 -7.6251E-02 -5.6206E-02 -5.2322E-02 -4.1418E-02
-3.7777E-02 -3.3449E-02 -3.2723E-02 -2.8875E-02 -2.1675E-02 -1.3689E-02
-3.0212E-03 4.0466E-02 4.2236E-02 5.1388E-02 5.5612E-02 5.6403E-02
7.0554E-02 8.1421E-02 9.5376E-02 1.4808E-01 1.5887E-01 1.7690E-01
1.7896E-01 1.9061E-01 2.2949E-01 2.3315E-01 2.5509E-01 2.8331E-01
2.8645E-01 3.1050E-01 3.4002E-01 3.5748E-01
prteigrs : nnsclo,ikpt= 1000 7 max resid (incl. the buffer)= 1.24324E-08
Non-SCF case, kpt 8 ( 0.25000 0.12500 0.00000), residuals and eigenvalues=
2.89E-15 6.84E-15 8.14E-15 3.42E-15 8.18E-15 6.89E-15 6.59E-15 9.30E-15
4.87E-15 3.96E-15 7.62E-15 3.64E-15 9.77E-15 4.22E-15 4.04E-15 3.62E-15
9.02E-15 7.34E-15 2.95E-15 4.45E-15 9.24E-15 6.96E-15 7.69E-15 6.79E-15
7.38E-15 3.71E-15 7.82E-15 9.36E-15 9.27E-15 6.96E-15 5.66E-15 8.90E-15
8.72E-15 9.01E-15 7.69E-15 5.90E-15 9.87E-15 9.25E-15 2.08E-07 4.67E-08
-4.2701E-01 -3.0997E-01 -2.4497E-01 -2.0228E-01 -1.6035E-01 -1.3642E-01
-1.1508E-01 -9.9712E-02 -8.1143E-02 -6.3554E-02 -4.5959E-02 -3.9499E-02
-3.6659E-02 -3.2251E-02 -2.8186E-02 -2.4464E-02 -1.9227E-02 -1.0364E-02
5.2579E-04 3.0596E-02 4.0589E-02 4.7160E-02 5.4647E-02 5.7236E-02
6.6216E-02 7.6773E-02 1.0665E-01 1.4586E-01 1.5090E-01 1.6612E-01
1.7526E-01 1.9490E-01 2.2137E-01 2.5975E-01 2.6632E-01 2.6953E-01
2.8905E-01 3.0129E-01 3.6188E-01 3.7109E-01
prteigrs : nnsclo,ikpt= 1000 8 max resid (incl. the buffer)= 2.07584E-07
Non-SCF case, kpt 9 ( 0.37500 0.12500 0.00000), residuals and eigenvalues=
4.53E-15 3.36E-15 5.16E-15 3.20E-15 3.98E-15 7.11E-15 8.04E-15 3.61E-15
2.96E-15 4.93E-15 6.26E-15 4.72E-15 4.38E-15 5.07E-15 5.41E-15 6.61E-15
9.35E-15 9.80E-15 7.92E-15 5.94E-15 2.96E-15 6.27E-15 2.41E-15 7.33E-15
8.24E-15 8.10E-15 9.75E-15 6.92E-15 9.81E-15 6.38E-15 8.38E-15 9.28E-15
7.03E-15 3.47E-15 9.23E-15 7.30E-15 8.34E-15 3.43E-15 8.20E-13 1.15E-08
-4.0661E-01 -3.4405E-01 -2.3381E-01 -2.0272E-01 -1.5862E-01 -1.3999E-01
-1.1464E-01 -1.1237E-01 -7.4767E-02 -6.5413E-02 -4.5068E-02 -3.9286E-02
-3.5504E-02 -3.1212E-02 -3.0002E-02 -2.3945E-02 -1.7080E-02 -4.8334E-03
4.5822E-03 2.0603E-02 4.0206E-02 4.3589E-02 5.4423E-02 5.6706E-02
6.3246E-02 6.9902E-02 1.1669E-01 1.4144E-01 1.4211E-01 1.5346E-01
1.9457E-01 2.1529E-01 2.2530E-01 2.3929E-01 2.4598E-01 2.9722E-01
3.0475E-01 3.2073E-01 3.4094E-01 3.7374E-01
prteigrs : nnsclo,ikpt= 1000 9 max resid (incl. the buffer)= 1.15304E-08
Non-SCF case, kpt 10 ( 0.50000 0.12500 0.00000), residuals and eigenvalues=
5.76E-15 2.61E-15 7.22E-15 4.03E-15 4.96E-15 7.55E-15 6.24E-15 4.62E-15
4.60E-15 4.45E-15 8.53E-15 6.81E-15 5.97E-15 7.53E-15 8.52E-15 5.61E-15
7.62E-15 6.36E-15 8.89E-15 5.38E-15 2.98E-15 4.12E-15 7.88E-15 4.36E-15
6.88E-15 5.43E-15 5.08E-15 5.27E-15 8.00E-15 8.43E-15 9.91E-15 9.71E-15
9.63E-15 6.01E-15 8.78E-15 7.94E-15 7.49E-15 8.74E-15 2.66E-13 7.63E-13
-3.8535E-01 -3.7042E-01 -2.2371E-01 -2.1175E-01 -1.4654E-01 -1.4415E-01
-1.1963E-01 -1.1922E-01 -6.6999E-02 -6.6389E-02 -4.3147E-02 -4.1201E-02
-3.5977E-02 -3.5395E-02 -2.8140E-02 -2.7792E-02 -1.0236E-02 -9.6653E-03
1.3005E-02 1.3643E-02 4.1140E-02 4.1607E-02 5.5369E-02 5.5840E-02
6.4058E-02 6.4354E-02 1.2777E-01 1.3065E-01 1.4121E-01 1.4423E-01
2.1249E-01 2.1754E-01 2.2743E-01 2.2967E-01 2.7558E-01 2.7908E-01
3.1931E-01 3.2408E-01 3.3809E-01 3.4452E-01
prteigrs : nnsclo,ikpt= 1000 10 max resid (incl. the buffer)= 7.62623E-13
Non-SCF case, kpt 11 ( -0.37500 0.12500 0.00000), residuals and eigenvalues=
4.81E-15 2.87E-15 4.97E-15 7.48E-15 8.60E-15 7.30E-15 3.10E-15 5.47E-15
4.70E-15 4.31E-15 4.64E-15 5.37E-15 8.21E-15 9.71E-15 7.39E-15 7.24E-15
7.68E-15 5.86E-15 7.41E-15 5.43E-15 3.89E-15 4.82E-15 3.99E-15 7.19E-15
8.58E-15 8.37E-15 9.23E-15 8.56E-15 8.96E-15 7.14E-15 8.73E-15 8.39E-15
4.46E-15 9.79E-15 5.13E-15 8.84E-15 6.71E-15 4.49E-15 1.20E-10 2.61E-06
-4.0679E-01 -3.4315E-01 -2.3869E-01 -1.9822E-01 -1.5739E-01 -1.4055E-01
-1.1388E-01 -1.1322E-01 -7.5564E-02 -6.5870E-02 -4.4814E-02 -3.9075E-02
-3.5492E-02 -3.1311E-02 -2.9549E-02 -2.4365E-02 -1.7557E-02 -4.2950E-03
4.3644E-03 2.0739E-02 4.0521E-02 4.3453E-02 5.4279E-02 5.7009E-02
6.3513E-02 6.9561E-02 1.1759E-01 1.3698E-01 1.4443E-01 1.5406E-01
1.9584E-01 2.1525E-01 2.2437E-01 2.3794E-01 2.4658E-01 2.9662E-01
3.0282E-01 3.1908E-01 3.4612E-01 3.7304E-01
prteigrs : nnsclo,ikpt= 1000 11 max resid (incl. the buffer)= 2.61249E-06
Non-SCF case, kpt 12 ( -0.25000 0.12500 0.00000), residuals and eigenvalues=
3.25E-15 8.63E-15 9.24E-15 3.59E-15 3.82E-15 3.70E-15 3.03E-15 7.93E-15
5.59E-15 3.06E-15 3.70E-15 4.37E-15 5.14E-15 4.14E-15 9.33E-15 7.41E-15
4.51E-15 9.04E-15 4.01E-15 5.26E-15 6.66E-15 5.79E-15 4.63E-15 4.84E-15
5.33E-15 7.95E-15 4.73E-15 7.84E-15 7.27E-15 5.96E-15 9.97E-15 6.17E-15
6.95E-15 9.55E-15 8.52E-15 6.94E-15 5.50E-15 4.97E-15 1.45E-07 1.91E-06
-4.2710E-01 -3.0758E-01 -2.5230E-01 -1.9646E-01 -1.6049E-01 -1.3571E-01
-1.1406E-01 -1.0027E-01 -8.2475E-02 -6.4351E-02 -4.5481E-02 -3.9808E-02
-3.6491E-02 -3.2244E-02 -2.7808E-02 -2.4735E-02 -1.9639E-02 -1.0531E-02
8.7696E-04 3.0589E-02 4.0948E-02 4.7102E-02 5.4600E-02 5.7545E-02
6.6586E-02 7.6281E-02 1.0724E-01 1.4184E-01 1.5309E-01 1.6608E-01
1.7550E-01 1.9646E-01 2.2085E-01 2.5774E-01 2.6858E-01 2.7003E-01
2.8531E-01 2.9833E-01 3.6207E-01 3.7627E-01
prteigrs : nnsclo,ikpt= 1000 12 max resid (incl. the buffer)= 1.91122E-06
Non-SCF case, kpt 13 ( -0.12500 0.12500 0.00000), residuals and eigenvalues=
8.97E-15 3.56E-15 8.81E-15 5.64E-15 4.82E-15 4.51E-15 4.71E-15 5.03E-15
5.68E-15 3.68E-15 8.08E-15 5.52E-15 8.24E-15 3.92E-15 4.36E-15 4.37E-15
4.74E-15 9.10E-15 4.60E-15 9.38E-15 6.78E-15 9.56E-15 9.75E-15 5.19E-15
4.85E-15 4.54E-15 7.46E-15 6.65E-15 7.87E-15 6.55E-15 9.10E-15 9.08E-15
4.71E-15 7.96E-15 9.54E-15 6.76E-15 4.75E-15 9.36E-15 3.38E-12 2.82E-07
-4.3972E-01 -2.7937E-01 -2.5555E-01 -2.0729E-01 -1.5695E-01 -1.2695E-01
-1.1392E-01 -1.0258E-01 -7.8063E-02 -5.7128E-02 -5.2188E-02 -4.1472E-02
-3.7392E-02 -3.3202E-02 -3.2789E-02 -2.8991E-02 -2.0975E-02 -1.4950E-02
-2.5153E-03 4.0664E-02 4.2025E-02 5.1372E-02 5.5706E-02 5.6666E-02
7.1030E-02 8.0487E-02 9.6050E-02 1.4812E-01 1.5519E-01 1.7784E-01
1.8104E-01 1.9241E-01 2.2905E-01 2.3265E-01 2.5424E-01 2.7973E-01
2.8890E-01 3.0780E-01 3.3624E-01 3.6043E-01
prteigrs : nnsclo,ikpt= 1000 13 max resid (incl. the buffer)= 2.82053E-07
Non-SCF case, kpt 14 ( 0.00000 0.25000 0.00000), residuals and eigenvalues=
4.34E-15 8.86E-15 6.38E-15 5.76E-15 6.16E-15 3.59E-15 6.80E-15 5.20E-15
6.17E-15 4.47E-15 3.45E-15 6.39E-15 3.23E-15 5.70E-15 9.03E-15 5.71E-15
6.84E-15 8.79E-15 7.21E-15 5.07E-15 7.79E-15 5.30E-15 3.99E-15 9.49E-15
9.50E-15 9.58E-15 4.32E-15 5.78E-15 9.01E-15 6.95E-15 3.84E-15 8.96E-15
9.37E-15 9.57E-15 8.64E-15 4.76E-15 6.98E-15 8.26E-15 1.04E-11 1.06E-10
-4.3127E-01 -3.1055E-01 -2.3353E-01 -2.0341E-01 -1.6091E-01 -1.2617E-01
-1.1655E-01 -1.0039E-01 -8.8214E-02 -6.4713E-02 -4.3144E-02 -4.1364E-02
-3.4290E-02 -3.3305E-02 -3.0999E-02 -2.6642E-02 -1.9277E-02 -1.3566E-02
-1.1668E-03 3.0255E-02 4.2011E-02 5.1955E-02 5.6450E-02 5.6886E-02
6.8835E-02 7.4882E-02 1.0894E-01 1.4285E-01 1.4814E-01 1.6025E-01
1.7512E-01 2.1351E-01 2.3602E-01 2.3778E-01 2.5505E-01 2.8444E-01
3.0418E-01 3.1724E-01 3.3136E-01 3.4209E-01
prteigrs : nnsclo,ikpt= 1000 14 max resid (incl. the buffer)= 1.05869E-10
Non-SCF case, kpt 15 ( 0.12500 0.25000 0.00000), residuals and eigenvalues=
4.41E-15 7.53E-15 8.53E-15 5.56E-15 6.92E-15 4.30E-15 5.51E-15 3.06E-15
7.58E-15 8.57E-15 2.91E-15 9.50E-15 6.48E-15 8.05E-15 4.38E-15 2.44E-15
8.19E-15 6.67E-15 7.97E-15 4.12E-15 5.73E-15 6.24E-15 7.79E-15 4.31E-15
9.48E-15 9.64E-15 8.22E-15 8.56E-15 7.10E-15 9.01E-15 6.20E-15 8.15E-15
6.48E-15 7.84E-15 3.10E-15 5.68E-15 9.64E-15 9.93E-15 1.18E-09 7.15E-06
-4.2703E-01 -3.1013E-01 -2.4471E-01 -2.0235E-01 -1.6068E-01 -1.3599E-01
-1.1785E-01 -9.0842E-02 -8.6509E-02 -6.2846E-02 -5.0532E-02 -3.7763E-02
-3.6063E-02 -3.1094E-02 -3.0235E-02 -2.2893E-02 -1.9966E-02 -9.6050E-03
5.6621E-04 3.0950E-02 3.9524E-02 4.7938E-02 5.4517E-02 5.7397E-02
6.6062E-02 7.6895E-02 1.0782E-01 1.4279E-01 1.4998E-01 1.7039E-01
1.7284E-01 1.9259E-01 2.2963E-01 2.5754E-01 2.6134E-01 2.6810E-01
2.9199E-01 3.0760E-01 3.5388E-01 3.7312E-01
prteigrs : nnsclo,ikpt= 1000 15 max resid (incl. the buffer)= 7.14744E-06
Non-SCF case, kpt 16 ( 0.25000 0.25000 0.00000), residuals and eigenvalues=
8.16E-15 4.59E-15 7.85E-15 3.64E-15 7.07E-15 2.94E-15 9.50E-15 7.24E-15
4.21E-15 9.14E-15 6.27E-15 9.79E-15 5.28E-15 8.11E-15 3.98E-15 3.81E-15
8.08E-15 5.54E-15 2.95E-15 8.74E-15 8.72E-15 5.95E-15 3.61E-15 7.49E-15
9.95E-15 6.85E-15 5.30E-15 6.52E-15 9.87E-15 6.99E-15 6.69E-15 6.56E-15
8.53E-15 4.92E-15 7.90E-15 3.72E-15 9.28E-15 9.85E-15 2.16E-07 4.23E-09
-4.1456E-01 -3.1378E-01 -2.6474E-01 -2.0441E-01 -1.5901E-01 -1.4694E-01
-1.1095E-01 -9.5439E-02 -7.8240E-02 -6.3772E-02 -5.5768E-02 -4.0830E-02
-3.3396E-02 -3.0745E-02 -2.3309E-02 -1.9468E-02 -1.6775E-02 -4.0465E-03
3.8199E-03 3.0298E-02 3.3534E-02 4.0627E-02 5.2205E-02 5.5924E-02
6.2684E-02 7.6769E-02 1.1134E-01 1.4452E-01 1.5659E-01 1.6244E-01
1.7620E-01 1.9470E-01 2.2863E-01 2.3648E-01 2.4954E-01 2.5294E-01
3.1900E-01 3.2646E-01 3.9236E-01 3.9618E-01
prteigrs : nnsclo,ikpt= 1000 16 max resid (incl. the buffer)= 2.15508E-07
Non-SCF case, kpt 17 ( 0.37500 0.25000 0.00000), residuals and eigenvalues=
2.23E-15 3.15E-15 8.79E-15 3.50E-15 7.81E-15 4.25E-15 4.81E-15 5.84E-15
5.36E-15 3.24E-15 4.01E-15 3.63E-15 6.55E-15 7.95E-15 5.11E-15 5.63E-15
9.65E-15 8.11E-15 8.63E-15 6.32E-15 4.09E-15 6.11E-15 3.40E-15 5.11E-15
5.47E-15 9.42E-15 8.71E-15 9.95E-15 7.91E-15 6.92E-15 8.07E-15 9.86E-15
8.86E-15 9.93E-15 6.60E-15 5.75E-15 8.83E-15 8.18E-15 1.53E-09 8.62E-07
-3.9458E-01 -3.3620E-01 -2.6227E-01 -2.2322E-01 -1.5064E-01 -1.3993E-01
-1.1420E-01 -1.0632E-01 -7.4995E-02 -6.4578E-02 -5.4110E-02 -4.4663E-02
-3.5613E-02 -2.8254E-02 -1.8945E-02 -1.5270E-02 -1.2868E-02 -3.4479E-03
9.4117E-03 2.1261E-02 3.3172E-02 3.5476E-02 5.0353E-02 5.2685E-02
6.3735E-02 7.3373E-02 1.1735E-01 1.3589E-01 1.5861E-01 1.6860E-01
1.7928E-01 2.0313E-01 2.1416E-01 2.2400E-01 2.3206E-01 2.9466E-01
3.4382E-01 3.5730E-01 3.8171E-01 4.0258E-01
prteigrs : nnsclo,ikpt= 1000 17 max resid (incl. the buffer)= 8.62127E-07
Non-SCF case, kpt 18 ( 0.50000 0.25000 0.00000), residuals and eigenvalues=
6.75E-15 3.47E-15 5.18E-15 7.21E-15 7.48E-15 6.49E-15 8.57E-15 9.06E-15
8.30E-15 6.08E-15 7.10E-15 7.25E-15 3.41E-15 7.95E-15 5.81E-15 5.68E-15
5.68E-15 9.80E-15 8.21E-15 7.47E-15 7.44E-15 9.27E-15 3.78E-15 2.99E-15
3.14E-15 4.43E-15 7.32E-15 6.52E-15 6.49E-15 3.03E-15 8.58E-15 9.44E-15
6.69E-15 9.62E-15 5.38E-15 7.17E-15 9.67E-15 7.75E-15 2.97E-09 6.22E-08
-3.7451E-01 -3.5910E-01 -2.5093E-01 -2.4023E-01 -1.3793E-01 -1.3468E-01
-1.1936E-01 -1.1888E-01 -6.8422E-02 -6.8175E-02 -5.0735E-02 -4.9491E-02
-3.2715E-02 -3.2601E-02 -1.5070E-02 -1.4454E-02 -8.5201E-03 -7.6096E-03
1.4707E-02 1.5282E-02 3.3153E-02 3.3848E-02 5.0153E-02 5.0557E-02
6.7982E-02 6.8349E-02 1.2386E-01 1.2744E-01 1.6566E-01 1.6664E-01
1.8371E-01 1.8767E-01 2.1071E-01 2.1217E-01 2.8488E-01 2.8769E-01
3.5998E-01 3.6279E-01 3.8412E-01 3.8828E-01
prteigrs : nnsclo,ikpt= 1000 18 max resid (incl. the buffer)= 6.21579E-08
Non-SCF case, kpt 19 ( -0.37500 0.25000 0.00000), residuals and eigenvalues=
5.99E-15 4.25E-15 5.94E-15 8.44E-15 9.05E-15 5.16E-15 2.47E-15 7.27E-15
6.76E-15 7.63E-15 4.03E-15 4.67E-15 8.62E-15 8.14E-15 4.91E-15 8.76E-15
9.91E-15 5.34E-15 8.37E-15 9.44E-15 7.68E-15 7.09E-15 4.33E-15 9.17E-15
5.55E-15 9.05E-15 6.90E-15 4.66E-15 6.43E-15 4.31E-15 5.37E-15 3.59E-15
6.50E-15 7.95E-15 8.81E-15 8.17E-15 9.27E-15 9.73E-15 1.41E-11 1.97E-08
-3.9503E-01 -3.3365E-01 -2.6884E-01 -2.1859E-01 -1.4900E-01 -1.4080E-01
-1.1328E-01 -1.0708E-01 -7.5491E-02 -6.5174E-02 -5.3813E-02 -4.5342E-02
-3.5453E-02 -2.8096E-02 -1.8536E-02 -1.5629E-02 -1.3527E-02 -2.5367E-03
9.0488E-03 2.1395E-02 3.3391E-02 3.5550E-02 5.0269E-02 5.2891E-02
6.3928E-02 7.3086E-02 1.1583E-01 1.3894E-01 1.5653E-01 1.7029E-01
1.7905E-01 1.9947E-01 2.1548E-01 2.2338E-01 2.3304E-01 2.9402E-01
3.4198E-01 3.5562E-01 3.8232E-01 4.0263E-01
prteigrs : nnsclo,ikpt= 1000 19 max resid (incl. the buffer)= 1.97253E-08
Non-SCF case, kpt 20 ( -0.25000 0.25000 0.00000), residuals and eigenvalues=
8.92E-15 4.08E-15 3.94E-15 3.75E-15 9.01E-15 8.12E-15 1.89E-15 1.54E-15
6.95E-15 5.91E-15 3.55E-15 4.32E-15 4.52E-15 5.83E-15 6.33E-15 5.55E-15
6.76E-15 5.11E-15 6.87E-15 8.97E-15 3.73E-15 2.42E-15 7.16E-15 8.22E-15
5.00E-15 7.37E-15 5.39E-15 8.63E-15 8.45E-15 9.80E-15 9.69E-15 7.43E-15
3.52E-15 6.43E-15 8.76E-15 3.54E-15 6.18E-15 9.71E-15 2.18E-07 4.61E-06
-4.1478E-01 -3.0853E-01 -2.7464E-01 -1.9877E-01 -1.5836E-01 -1.4683E-01
-1.1025E-01 -9.5591E-02 -7.9292E-02 -6.4732E-02 -5.5696E-02 -4.1587E-02
-3.3064E-02 -3.0527E-02 -2.3151E-02 -1.9141E-02 -1.7576E-02 -4.0601E-03
4.1439E-03 3.0169E-02 3.4013E-02 4.0621E-02 5.2184E-02 5.6242E-02
6.2942E-02 7.6261E-02 1.1088E-01 1.4493E-01 1.5763E-01 1.6181E-01
1.7636E-01 1.9509E-01 2.2332E-01 2.3871E-01 2.4995E-01 2.5257E-01
3.1616E-01 3.2548E-01 3.9102E-01 3.9939E-01
prteigrs : nnsclo,ikpt= 1000 20 max resid (incl. the buffer)= 4.60780E-06
Non-SCF case, kpt 21 ( -0.12500 0.25000 0.00000), residuals and eigenvalues=
5.20E-15 4.37E-15 8.22E-15 6.64E-15 6.57E-15 5.10E-15 7.25E-15 4.19E-15
3.35E-15 5.64E-15 5.76E-15 6.19E-15 3.76E-15 3.21E-15 5.72E-15 6.97E-15
9.22E-15 4.43E-15 6.14E-15 6.17E-15 4.47E-15 5.86E-15 6.49E-15 5.28E-15
5.26E-15 3.68E-15 9.03E-15 6.56E-15 9.54E-15 6.39E-15 8.56E-15 7.12E-15
8.26E-15 8.47E-15 9.93E-15 4.38E-15 6.49E-15 5.14E-15 2.26E-10 3.96E-06
-4.2712E-01 -3.0773E-01 -2.5210E-01 -1.9661E-01 -1.6068E-01 -1.3458E-01
-1.1792E-01 -9.0578E-02 -8.8248E-02 -6.2937E-02 -5.1031E-02 -3.7734E-02
-3.6262E-02 -3.0862E-02 -3.0084E-02 -2.3445E-02 -1.9523E-02 -1.0139E-02
1.0491E-03 3.0962E-02 3.9542E-02 4.7886E-02 5.4580E-02 5.7562E-02
6.6524E-02 7.6280E-02 1.0793E-01 1.4292E-01 1.4979E-01 1.6772E-01
1.7511E-01 1.9513E-01 2.2739E-01 2.5338E-01 2.6223E-01 2.6965E-01
2.9006E-01 3.0659E-01 3.5272E-01 3.7555E-01
prteigrs : nnsclo,ikpt= 1000 21 max resid (incl. the buffer)= 3.96046E-06
Non-SCF case, kpt 22 ( 0.00000 0.37500 0.00000), residuals and eigenvalues=
3.77E-15 3.99E-15 8.92E-15 7.46E-15 4.52E-15 2.75E-15 3.92E-15 2.90E-15
3.68E-15 9.50E-15 4.72E-15 9.53E-15 6.04E-15 8.42E-15 6.91E-15 8.83E-15
4.33E-15 4.70E-15 6.49E-15 3.46E-15 3.55E-15 9.08E-15 8.62E-15 2.84E-15
7.95E-15 9.74E-15 9.27E-15 6.89E-15 3.24E-15 6.01E-15 5.59E-15 7.56E-15
7.68E-15 8.81E-15 8.77E-15 5.81E-15 9.32E-15 9.89E-15 1.18E-14 4.17E-07
-4.1079E-01 -3.4704E-01 -2.2182E-01 -1.9502E-01 -1.6161E-01 -1.2921E-01
-1.2363E-01 -1.1368E-01 -7.1122E-02 -7.0159E-02 -4.8373E-02 -3.9265E-02
-3.2891E-02 -3.2362E-02 -3.0612E-02 -2.9325E-02 -1.8434E-02 -4.9529E-03
2.4122E-03 2.0296E-02 4.1932E-02 4.7920E-02 5.6377E-02 5.6858E-02
6.5781E-02 6.8214E-02 1.1679E-01 1.3386E-01 1.3854E-01 1.4762E-01
2.0693E-01 2.2713E-01 2.4464E-01 2.4696E-01 2.6937E-01 2.8306E-01
2.8912E-01 2.9353E-01 3.0896E-01 3.6724E-01
prteigrs : nnsclo,ikpt= 1000 22 max resid (incl. the buffer)= 4.17104E-07
Non-SCF case, kpt 23 ( 0.12500 0.37500 0.00000), residuals and eigenvalues=
8.70E-15 9.15E-15 4.71E-15 8.96E-15 6.11E-15 8.51E-15 6.91E-15 8.32E-15
7.35E-15 4.33E-15 4.17E-15 6.49E-15 6.86E-15 6.44E-15 8.30E-15 5.33E-15
8.36E-15 2.78E-15 5.59E-15 9.68E-15 4.71E-15 3.56E-15 5.39E-15 2.31E-15
7.56E-15 6.55E-15 9.78E-15 2.89E-15 8.51E-15 4.60E-15 5.42E-15 9.04E-15
6.14E-15 3.83E-15 5.28E-15 7.32E-15 5.63E-15 5.86E-15 2.10E-12 6.91E-14
-4.0665E-01 -3.4420E-01 -2.3342E-01 -2.0259E-01 -1.5930E-01 -1.4421E-01
-1.1297E-01 -1.0355E-01 -7.7032E-02 -6.6771E-02 -4.9859E-02 -4.0789E-02
-3.8144E-02 -3.0174E-02 -2.7449E-02 -2.2551E-02 -1.6448E-02 -4.1618E-03
4.8098E-03 2.0793E-02 3.9638E-02 4.3687E-02 5.4570E-02 5.7595E-02
6.3264E-02 7.0516E-02 1.1578E-01 1.3522E-01 1.4191E-01 1.5912E-01
2.0019E-01 2.0445E-01 2.3463E-01 2.3847E-01 2.4704E-01 2.9401E-01
3.0785E-01 3.2145E-01 3.4985E-01 3.5396E-01
prteigrs : nnsclo,ikpt= 1000 23 max resid (incl. the buffer)= 2.10231E-12
Non-SCF case, kpt 24 ( 0.25000 0.37500 0.00000), residuals and eigenvalues=
4.07E-15 8.66E-15 7.84E-15 8.34E-15 6.97E-15 6.92E-15 1.69E-15 9.03E-15
9.45E-15 3.29E-15 7.78E-15 9.24E-15 4.72E-15 8.94E-15 4.73E-15 5.95E-15
6.73E-15 8.97E-15 6.32E-15 7.57E-15 6.50E-15 8.84E-15 5.93E-15 4.76E-15
8.76E-15 5.77E-15 5.53E-15 8.45E-15 7.52E-15 5.19E-15 7.94E-15 7.82E-15
5.15E-15 8.67E-15 7.69E-15 6.24E-15 8.87E-15 9.62E-15 6.29E-14 1.86E-07
-3.9460E-01 -3.3632E-01 -2.6201E-01 -2.2308E-01 -1.5248E-01 -1.4432E-01
-1.0835E-01 -9.5688E-02 -7.6205E-02 -7.2445E-02 -5.7061E-02 -4.8740E-02
-3.0502E-02 -2.7975E-02 -2.3149E-02 -1.5402E-02 -1.1218E-02 -1.8823E-03
1.0107E-02 2.1488E-02 3.2930E-02 3.5761E-02 5.0679E-02 5.3376E-02
6.4195E-02 7.4900E-02 1.1287E-01 1.3284E-01 1.5627E-01 1.7382E-01
1.8087E-01 2.0415E-01 2.1547E-01 2.1975E-01 2.4036E-01 2.9503E-01
3.4520E-01 3.5137E-01 3.6526E-01 4.0781E-01
prteigrs : nnsclo,ikpt= 1000 24 max resid (incl. the buffer)= 1.85974E-07
Non-SCF case, kpt 25 ( 0.37500 0.37500 0.00000), residuals and eigenvalues=
8.41E-15 8.25E-15 4.69E-15 5.17E-15 4.78E-15 3.51E-15 3.59E-15 3.35E-15
2.59E-15 9.16E-15 4.34E-15 5.18E-15 8.08E-15 6.97E-15 5.17E-15 9.85E-15
3.06E-15 4.74E-15 7.20E-15 9.24E-15 6.93E-15 7.09E-15 5.78E-15 5.16E-15
3.93E-15 9.79E-15 7.24E-15 3.04E-15 6.94E-15 7.98E-15 4.31E-15 5.52E-15
7.09E-15 8.60E-15 9.64E-15 7.10E-15 7.73E-15 9.37E-15 8.74E-14 3.90E-10
-3.7564E-01 -3.3249E-01 -2.8275E-01 -2.5175E-01 -1.3926E-01 -1.3263E-01
-1.1261E-01 -9.8893E-02 -8.0949E-02 -6.9911E-02 -6.3796E-02 -5.6597E-02
-3.0367E-02 -2.5293E-02 -1.4808E-02 -9.8204E-03 -2.9898E-03 7.6816E-04
1.3462E-02 1.9582E-02 2.4803E-02 2.8246E-02 4.7317E-02 4.8208E-02
6.9488E-02 7.7669E-02 1.0998E-01 1.2389E-01 1.5772E-01 1.7764E-01
1.8102E-01 1.8530E-01 2.1634E-01 2.4878E-01 2.6254E-01 2.7581E-01
3.6235E-01 3.7767E-01 3.8811E-01 4.0804E-01
prteigrs : nnsclo,ikpt= 1000 25 max resid (incl. the buffer)= 3.90407E-10
Non-SCF case, kpt 26 ( 0.50000 0.37500 0.00000), residuals and eigenvalues=
2.38E-15 5.96E-15 5.58E-15 3.93E-15 5.78E-15 4.79E-15 7.44E-15 3.31E-15
2.65E-15 3.15E-15 5.06E-15 6.71E-15 3.63E-15 3.81E-15 3.12E-15 5.25E-15
3.08E-15 4.70E-15 6.38E-15 6.67E-15 7.86E-15 7.87E-15 8.55E-15 3.97E-15
4.67E-15 4.44E-15 9.00E-15 3.04E-15 4.86E-15 8.25E-15 4.76E-15 7.12E-15
6.86E-15 5.97E-15 5.29E-15 7.84E-15 6.01E-15 9.04E-15 8.30E-13 1.44E-13
-3.5874E-01 -3.4193E-01 -2.8066E-01 -2.7136E-01 -1.2473E-01 -1.2262E-01
-1.1637E-01 -1.1530E-01 -7.6635E-02 -7.5288E-02 -6.2638E-02 -6.1335E-02
-2.8420E-02 -2.8089E-02 -6.4789E-03 -5.4371E-03 -9.9229E-04 -1.1837E-04
1.4894E-02 1.5473E-02 2.3228E-02 2.4165E-02 4.6114E-02 4.6310E-02
7.4898E-02 7.5519E-02 1.1234E-01 1.1488E-01 1.6246E-01 1.6755E-01
1.8032E-01 1.8131E-01 2.3516E-01 2.3731E-01 2.9240E-01 2.9481E-01
3.5703E-01 3.5971E-01 3.8821E-01 3.9367E-01
prteigrs : nnsclo,ikpt= 1000 26 max resid (incl. the buffer)= 8.29723E-13
Non-SCF case, kpt 27 ( -0.37500 0.37500 0.00000), residuals and eigenvalues=
5.47E-15 3.52E-15 3.98E-15 5.06E-15 5.36E-15 8.06E-15 3.67E-15 9.09E-15
6.76E-15 3.59E-15 9.21E-15 2.85E-15 7.36E-15 6.35E-15 5.60E-15 4.47E-15
6.98E-15 4.21E-15 6.21E-15 3.48E-15 6.27E-15 6.23E-15 9.98E-15 9.97E-15
8.83E-15 2.29E-15 1.00E-14 5.05E-15 9.29E-15 7.11E-15 8.89E-15 7.83E-15
7.88E-15 3.35E-15 8.55E-15 6.97E-15 4.19E-15 6.27E-15 3.02E-11 1.85E-09
-3.7656E-01 -3.2743E-01 -2.9154E-01 -2.4706E-01 -1.3903E-01 -1.3263E-01
-1.1029E-01 -1.0039E-01 -8.2078E-02 -6.9932E-02 -6.3882E-02 -5.6550E-02
-3.0398E-02 -2.5370E-02 -1.4531E-02 -9.9630E-03 -3.2444E-03 1.3287E-03
1.3000E-02 1.9816E-02 2.4531E-02 2.8709E-02 4.7343E-02 4.8225E-02
6.9683E-02 7.7515E-02 1.0782E-01 1.2584E-01 1.6244E-01 1.7357E-01
1.7942E-01 1.8459E-01 2.1811E-01 2.4964E-01 2.5980E-01 2.7622E-01
3.6159E-01 3.7750E-01 3.9024E-01 4.0554E-01
prteigrs : nnsclo,ikpt= 1000 27 max resid (incl. the buffer)= 1.84736E-09
Non-SCF case, kpt 28 ( -0.25000 0.37500 0.00000), residuals and eigenvalues=
2.39E-15 3.64E-15 6.24E-15 5.43E-15 9.67E-15 4.09E-15 2.27E-15 3.49E-15
7.44E-15 8.69E-15 6.42E-15 6.06E-15 6.96E-15 8.37E-15 4.83E-15 6.29E-15
6.09E-15 3.48E-15 4.94E-15 6.26E-15 5.15E-15 6.02E-15 5.55E-15 5.35E-15
4.17E-15 6.25E-15 2.84E-15 9.98E-15 7.64E-15 7.95E-15 9.60E-15 5.15E-15
8.78E-15 3.00E-15 6.51E-15 8.50E-15 8.77E-15 8.02E-15 1.69E-12 6.60E-07
-3.9505E-01 -3.3376E-01 -2.6867E-01 -2.1834E-01 -1.5165E-01 -1.4438E-01
-1.0665E-01 -9.7192E-02 -7.6912E-02 -7.2726E-02 -5.7097E-02 -4.9252E-02
-3.0629E-02 -2.7457E-02 -2.3067E-02 -1.5212E-02 -1.1758E-02 -1.6944E-03
1.0117E-02 2.1585E-02 3.2967E-02 3.5884E-02 5.0758E-02 5.3443E-02
6.4362E-02 7.4532E-02 1.1150E-01 1.3374E-01 1.5937E-01 1.7323E-01
1.8095E-01 2.0057E-01 2.1524E-01 2.2111E-01 2.3862E-01 2.9493E-01
3.4306E-01 3.5016E-01 3.6797E-01 4.0899E-01
prteigrs : nnsclo,ikpt= 1000 28 max resid (incl. the buffer)= 6.59610E-07
Non-SCF case, kpt 29 ( -0.12500 0.37500 0.00000), residuals and eigenvalues=
4.55E-15 2.85E-15 4.21E-15 7.04E-15 6.29E-15 4.38E-15 4.09E-15 4.36E-15
3.91E-15 5.27E-15 3.93E-15 4.30E-15 4.15E-15 5.39E-15 4.47E-15 3.20E-15
3.85E-15 3.88E-15 7.79E-15 7.16E-15 3.13E-15 8.80E-15 3.17E-15 9.89E-15
6.42E-15 8.51E-15 8.02E-15 7.84E-15 5.22E-15 7.15E-15 8.69E-15 5.91E-15
8.17E-15 3.89E-15 7.94E-15 3.54E-15 8.01E-15 6.78E-15 3.75E-12 1.09E-11
-4.0683E-01 -3.4329E-01 -2.3842E-01 -1.9797E-01 -1.5899E-01 -1.4321E-01
-1.1208E-01 -1.0585E-01 -7.7007E-02 -6.6835E-02 -4.9778E-02 -4.1334E-02
-3.8005E-02 -3.0283E-02 -2.7355E-02 -2.2301E-02 -1.6790E-02 -4.0579E-03
4.9586E-03 2.0806E-02 3.9677E-02 4.3666E-02 5.4614E-02 5.7594E-02
6.3485E-02 7.0184E-02 1.1507E-01 1.3571E-01 1.4228E-01 1.6022E-01
1.9967E-01 2.0540E-01 2.3177E-01 2.3709E-01 2.4749E-01 2.9449E-01
3.0590E-01 3.2118E-01 3.5091E-01 3.5582E-01
prteigrs : nnsclo,ikpt= 1000 29 max resid (incl. the buffer)= 1.09027E-11
Non-SCF case, kpt 30 ( 0.00000 0.50000 0.00000), residuals and eigenvalues=
2.04E-15 3.81E-15 2.77E-15 6.91E-15 7.62E-15 7.84E-15 4.29E-15 3.35E-15
5.78E-15 8.41E-15 3.83E-15 6.68E-15 8.43E-15 7.21E-15 5.10E-15 5.67E-15
9.46E-15 7.53E-15 4.00E-15 8.77E-15 6.83E-15 9.22E-15 7.14E-15 5.41E-15
3.37E-15 8.47E-15 4.24E-15 9.62E-15 7.73E-15 9.45E-15 5.48E-15 9.02E-15
5.58E-15 6.13E-15 4.44E-15 8.63E-15 8.53E-15 7.44E-15 8.29E-15 8.77E-15
-3.8914E-01 -3.7445E-01 -2.1213E-01 -1.9939E-01 -1.4822E-01 -1.4698E-01
-1.2000E-01 -1.1939E-01 -6.6147E-02 -6.5144E-02 -4.7619E-02 -4.5757E-02
-3.4613E-02 -3.3888E-02 -3.1752E-02 -3.1399E-02 -1.0447E-02 -1.0228E-02
1.2137E-02 1.2783E-02 4.4032E-02 4.4528E-02 5.7116E-02 5.7456E-02
6.3871E-02 6.4265E-02 1.2280E-01 1.2322E-01 1.3803E-01 1.4230E-01
2.3911E-01 2.4441E-01 2.4794E-01 2.5145E-01 2.6406E-01 2.6805E-01
2.8682E-01 2.9100E-01 3.1349E-01 3.2124E-01
Non-SCF case, kpt 31 ( 0.12500 0.50000 0.00000), residuals and eigenvalues=
4.99E-15 3.97E-15 8.22E-15 7.70E-15 4.29E-15 7.25E-15 3.01E-15 6.90E-15
4.01E-15 5.99E-15 9.44E-15 2.92E-15 6.33E-15 5.68E-15 7.16E-15 8.75E-15
4.04E-15 3.18E-15 4.34E-15 8.87E-15 6.65E-15 4.71E-15 4.24E-15 8.33E-15
3.79E-15 2.76E-15 5.17E-15 7.19E-15 7.50E-15 3.33E-15 8.48E-15 6.80E-15
4.63E-15 7.22E-15 4.47E-15 5.41E-15 7.59E-15 6.91E-15 9.67E-15 7.76E-15
-3.8538E-01 -3.7057E-01 -2.2339E-01 -2.1128E-01 -1.4963E-01 -1.4922E-01
-1.1341E-01 -1.1130E-01 -6.8176E-02 -6.7390E-02 -5.0370E-02 -4.8910E-02
-3.3319E-02 -3.2553E-02 -2.6757E-02 -2.6248E-02 -9.3572E-03 -9.0355E-03
1.3194E-02 1.3860E-02 4.0803E-02 4.1298E-02 5.6191E-02 5.6665E-02
6.4587E-02 6.4814E-02 1.2282E-01 1.2339E-01 1.4630E-01 1.5034E-01
2.1368E-01 2.1743E-01 2.2660E-01 2.2949E-01 2.7985E-01 2.8258E-01
3.1987E-01 3.2103E-01 3.3218E-01 3.3996E-01
Non-SCF case, kpt 32 ( 0.25000 0.50000 0.00000), residuals and eigenvalues=
2.90E-15 5.38E-15 3.89E-15 7.56E-15 6.19E-15 8.11E-15 7.91E-15 7.59E-15
6.08E-15 6.90E-15 3.12E-15 3.02E-15 9.09E-15 5.42E-15 9.31E-15 9.90E-15
8.53E-15 4.87E-15 8.56E-15 7.02E-15 4.39E-15 5.19E-15 3.41E-15 2.21E-15
9.54E-15 8.57E-15 8.12E-15 8.26E-15 5.27E-15 8.35E-15 8.76E-15 6.71E-15
6.67E-15 6.77E-15 5.68E-15 4.47E-15 7.07E-15 9.25E-15 1.51E-10 7.07E-10
-3.7452E-01 -3.5924E-01 -2.5065E-01 -2.3999E-01 -1.4413E-01 -1.4393E-01
-1.0565E-01 -1.0246E-01 -7.3554E-02 -7.2928E-02 -5.7800E-02 -5.6531E-02
-2.7286E-02 -2.6632E-02 -2.0280E-02 -1.9997E-02 -5.3823E-03 -4.8062E-03
1.5060E-02 1.6012E-02 3.3401E-02 3.4086E-02 5.0979E-02 5.1410E-02
6.9693E-02 7.0128E-02 1.1811E-01 1.1919E-01 1.6591E-01 1.7107E-01
1.8667E-01 1.8925E-01 2.1361E-01 2.1673E-01 2.8688E-01 2.9014E-01
3.4608E-01 3.4775E-01 3.8130E-01 3.8896E-01
prteigrs : nnsclo,ikpt= 1000 32 max resid (incl. the buffer)= 7.07239E-10
Non-SCF case, kpt 33 ( 0.37500 0.50000 0.00000), residuals and eigenvalues=
3.50E-15 7.22E-15 3.97E-15 4.10E-15 6.67E-15 9.31E-15 2.78E-15 5.68E-15
7.76E-15 2.97E-15 3.19E-15 2.88E-15 3.70E-15 9.14E-15 5.49E-15 6.41E-15
6.11E-15 7.79E-15 6.31E-15 7.85E-15 4.08E-15 7.61E-15 1.81E-15 8.20E-15
7.10E-15 8.54E-15 9.26E-15 8.41E-15 3.31E-15 9.79E-15 5.18E-15 3.17E-15
4.22E-15 7.01E-15 4.67E-15 7.39E-15 7.16E-15 6.81E-15 5.98E-11 1.59E-10
-3.5873E-01 -3.4203E-01 -2.8049E-01 -2.7137E-01 -1.3161E-01 -1.3120E-01
-1.0203E-01 -9.8900E-02 -8.4854E-02 -8.3844E-02 -6.2967E-02 -6.1929E-02
-2.5748E-02 -2.5394E-02 -1.2009E-02 -1.1139E-02 3.1057E-03 3.7263E-03
1.3094E-02 1.4489E-02 2.4722E-02 2.5675E-02 4.6347E-02 4.6592E-02
7.6486E-02 7.7147E-02 1.0938E-01 1.1107E-01 1.6143E-01 1.6691E-01
1.8111E-01 1.8235E-01 2.4134E-01 2.4323E-01 2.9204E-01 2.9608E-01
3.4178E-01 3.4257E-01 3.9739E-01 4.0291E-01
prteigrs : nnsclo,ikpt= 1000 33 max resid (incl. the buffer)= 1.58624E-10
Non-SCF case, kpt 34 ( 0.50000 0.50000 0.00000), residuals and eigenvalues=
5.68E-15 8.30E-15 3.30E-15 4.81E-15 5.93E-15 7.54E-15 2.04E-15 5.27E-15
7.02E-15 8.78E-15 5.02E-15 5.03E-15 5.14E-15 8.84E-15 7.66E-15 7.67E-15
6.69E-15 7.07E-15 4.60E-15 4.00E-15 4.70E-15 7.88E-15 4.23E-15 6.21E-15
9.41E-15 7.44E-15 8.00E-15 4.05E-15 4.58E-15 3.83E-15 3.14E-15 4.78E-15
5.48E-15 7.57E-15 9.40E-15 4.55E-15 4.24E-15 7.62E-15 7.43E-14 5.62E-14
-3.4819E-01 -3.2890E-01 -2.9686E-01 -2.8911E-01 -1.2210E-01 -1.2131E-01
-1.0074E-01 -9.9217E-02 -9.4886E-02 -9.2493E-02 -6.4274E-02 -6.3268E-02
-2.6267E-02 -2.5741E-02 -5.0288E-03 -3.8318E-03 7.6728E-03 8.5482E-03
1.0257E-02 1.0822E-02 1.9377E-02 2.0281E-02 4.4810E-02 4.4969E-02
8.0358E-02 8.1208E-02 1.0389E-01 1.0601E-01 1.5684E-01 1.6190E-01
1.7968E-01 1.8085E-01 2.6588E-01 2.6820E-01 3.0462E-01 3.0752E-01
3.2734E-01 3.2888E-01 3.7764E-01 3.8289E-01
prteigrs : nnsclo,ikpt= 1000 34 max resid (incl. the buffer)= 7.43365E-14
Non-SCF case, kpt 35 ( 0.00000 0.00000 0.12500), residuals and eigenvalues=
4.35E-15 8.11E-15 4.78E-15 4.25E-15 4.93E-15 7.32E-15 9.73E-15 7.11E-15
3.09E-15 7.44E-15 6.26E-15 6.03E-15 5.75E-15 7.46E-15 6.83E-15 8.41E-15
6.03E-15 7.26E-15 5.21E-15 9.66E-15 9.95E-15 8.15E-15 3.39E-15 6.35E-15
5.17E-15 5.82E-15 3.53E-15 8.14E-15 9.97E-15 9.53E-15 6.11E-15 6.02E-15
7.95E-15 3.21E-15 8.28E-15 4.97E-15 9.07E-15 6.29E-15 4.23E-13 6.32E-08
-4.4397E-01 -2.7620E-01 -2.4045E-01 -2.1949E-01 -1.5231E-01 -1.3243E-01
-1.1246E-01 -9.5062E-02 -8.1701E-02 -5.4664E-02 -4.8621E-02 -4.6386E-02
-4.0993E-02 -3.5263E-02 -3.2451E-02 -3.1999E-02 -1.9612E-02 -1.5208E-02
-6.2199E-03 4.2170E-02 4.4026E-02 5.3970E-02 5.5445E-02 5.6714E-02
7.4088E-02 7.9952E-02 9.2813E-02 1.5355E-01 1.6248E-01 1.7630E-01
1.8060E-01 2.0288E-01 2.2758E-01 2.2973E-01 2.3354E-01 2.8168E-01
2.8898E-01 3.2915E-01 3.4163E-01 3.5739E-01
prteigrs : nnsclo,ikpt= 1000 35 max resid (incl. the buffer)= 6.31511E-08
Non-SCF case, kpt 36 ( 0.12500 0.00000 0.12500), residuals and eigenvalues=
4.53E-15 3.40E-15 3.69E-15 4.09E-15 4.35E-15 2.78E-15 8.31E-15 1.32E-15
5.15E-15 7.13E-15 4.65E-15 6.19E-15 6.17E-15 8.89E-15 8.54E-15 6.31E-15
6.06E-15 6.54E-15 5.02E-15 9.17E-15 2.75E-15 4.85E-15 9.73E-15 8.31E-15
3.70E-15 5.93E-15 5.83E-15 5.07E-15 3.42E-15 9.41E-15 8.75E-15 9.17E-15
4.91E-15 4.10E-15 5.49E-15 5.53E-15 3.73E-15 8.78E-15 1.09E-11 1.19E-07
-4.3968E-01 -2.8446E-01 -2.4447E-01 -2.1365E-01 -1.5724E-01 -1.2632E-01
-1.1528E-01 -1.0350E-01 -7.6188E-02 -5.6269E-02 -5.2269E-02 -4.1348E-02
-3.7728E-02 -3.3467E-02 -3.2731E-02 -2.8863E-02 -2.1753E-02 -1.3624E-02
-3.0987E-03 4.0365E-02 4.2360E-02 5.1367E-02 5.5602E-02 5.6404E-02
7.0583E-02 8.1334E-02 9.5430E-02 1.4802E-01 1.5889E-01 1.7701E-01
1.7901E-01 1.9069E-01 2.2941E-01 2.3304E-01 2.5498E-01 2.8349E-01
2.8615E-01 3.1057E-01 3.4010E-01 3.5756E-01
prteigrs : nnsclo,ikpt= 1000 36 max resid (incl. the buffer)= 1.19459E-07
Non-SCF case, kpt 37 ( 0.25000 0.00000 0.12500), residuals and eigenvalues=
2.47E-15 7.71E-15 6.14E-15 5.06E-15 4.28E-15 9.08E-15 4.91E-15 3.13E-15
9.39E-15 4.50E-15 2.91E-15 4.09E-15 8.37E-15 6.41E-15 4.38E-15 8.30E-15
7.89E-15 6.14E-15 7.79E-15 5.97E-15 4.10E-15 6.87E-15 6.95E-15 8.11E-15
9.44E-15 5.91E-15 5.08E-15 9.54E-15 6.49E-15 9.84E-15 7.00E-15 5.06E-15
9.99E-15 9.16E-15 4.42E-15 9.70E-15 6.53E-15 5.74E-15 1.70E-09 6.17E-06
-4.2701E-01 -3.1003E-01 -2.4477E-01 -2.0240E-01 -1.6068E-01 -1.3607E-01
-1.1797E-01 -9.0879E-02 -8.6314E-02 -6.2911E-02 -5.0635E-02 -3.7668E-02
-3.6018E-02 -3.1080E-02 -3.0207E-02 -2.2824E-02 -1.9994E-02 -9.6390E-03
5.5749E-04 3.1091E-02 3.9428E-02 4.7954E-02 5.4444E-02 5.7365E-02
6.6045E-02 7.6828E-02 1.0794E-01 1.4273E-01 1.5012E-01 1.7023E-01
1.7295E-01 1.9257E-01 2.2957E-01 2.5740E-01 2.6120E-01 2.6780E-01
2.9202E-01 3.0751E-01 3.5395E-01 3.7337E-01
prteigrs : nnsclo,ikpt= 1000 37 max resid (incl. the buffer)= 6.17420E-06
Non-SCF case, kpt 38 ( 0.37500 0.00000 0.12500), residuals and eigenvalues=
5.02E-15 8.85E-15 4.66E-15 6.78E-15 6.13E-15 9.00E-15 8.03E-15 4.08E-15
7.99E-15 5.07E-15 3.58E-15 7.25E-15 5.31E-15 9.67E-15 5.76E-15 7.50E-15
8.75E-15 6.90E-15 8.37E-15 5.92E-15 8.72E-15 3.98E-15 4.04E-15 4.93E-15
9.66E-15 5.35E-15 8.63E-15 4.38E-15 7.49E-15 4.13E-15 9.90E-15 6.98E-15
8.92E-15 8.31E-15 3.26E-15 7.57E-15 5.89E-15 6.43E-15 1.01E-12 1.05E-12
-4.0660E-01 -3.4407E-01 -2.3354E-01 -2.0268E-01 -1.5928E-01 -1.4426E-01
-1.1308E-01 -1.0352E-01 -7.6933E-02 -6.6805E-02 -4.9992E-02 -4.0642E-02
-3.8121E-02 -3.0272E-02 -2.7410E-02 -2.2550E-02 -1.6392E-02 -4.1521E-03
4.8585E-03 2.0850E-02 3.9572E-02 4.3687E-02 5.4481E-02 5.7561E-02
6.3242E-02 7.0456E-02 1.1594E-01 1.3532E-01 1.4183E-01 1.5878E-01
2.0008E-01 2.0463E-01 2.3464E-01 2.3828E-01 2.4686E-01 2.9389E-01
3.0770E-01 3.2139E-01 3.4975E-01 3.5410E-01
prteigrs : nnsclo,ikpt= 1000 38 max resid (incl. the buffer)= 1.05003E-12
Non-SCF case, kpt 39 ( 0.50000 0.00000 0.12500), residuals and eigenvalues=
6.85E-15 3.55E-15 6.88E-15 7.07E-15 9.59E-15 4.55E-15 5.23E-15 3.33E-15
4.52E-15 4.23E-15 6.57E-15 8.30E-15 4.80E-15 6.71E-15 8.35E-15 8.62E-15
3.64E-15 6.62E-15 4.05E-15 4.55E-15 3.47E-15 3.09E-15 4.90E-15 9.19E-15
7.60E-15 7.29E-15 7.84E-15 3.03E-15 7.43E-15 9.85E-15 8.05E-15 7.66E-15
5.00E-15 3.89E-15 5.26E-15 3.49E-15 9.01E-15 7.77E-15 6.92E-15 4.09E-15
-3.8534E-01 -3.7042E-01 -2.2358E-01 -2.1135E-01 -1.4954E-01 -1.4927E-01
-1.1350E-01 -1.1134E-01 -6.8089E-02 -6.7339E-02 -5.0429E-02 -4.8911E-02
-3.3319E-02 -3.2605E-02 -2.6810E-02 -2.6239E-02 -9.2487E-03 -8.9904E-03
1.3223E-02 1.3890E-02 4.0774E-02 4.1252E-02 5.6062E-02 5.6657E-02
6.4612E-02 6.4734E-02 1.2285E-01 1.2358E-01 1.4605E-01 1.5018E-01
2.1357E-01 2.1719E-01 2.2642E-01 2.2940E-01 2.8006E-01 2.8296E-01
3.1980E-01 3.2095E-01 3.3209E-01 3.3984E-01
Non-SCF case, kpt 40 ( -0.37500 0.00000 0.12500), residuals and eigenvalues=
3.22E-15 6.92E-15 4.74E-15 4.11E-15 9.72E-15 7.85E-15 6.67E-15 7.82E-15
5.95E-15 3.43E-15 5.06E-15 6.28E-15 8.04E-15 5.62E-15 4.17E-15 4.83E-15
3.69E-15 5.51E-15 7.63E-15 7.26E-15 4.52E-15 5.04E-15 7.74E-15 5.74E-15
9.14E-15 5.56E-15 8.69E-15 7.76E-15 2.86E-15 9.65E-15 8.91E-15 5.44E-15
5.17E-15 9.05E-15 9.99E-15 7.47E-15 5.38E-15 9.26E-15 2.17E-12 4.47E-11
-4.0679E-01 -3.4314E-01 -2.3863E-01 -1.9805E-01 -1.5896E-01 -1.4317E-01
-1.1206E-01 -1.0595E-01 -7.7003E-02 -6.6818E-02 -4.9716E-02 -4.1404E-02
-3.8054E-02 -3.0240E-02 -2.7490E-02 -2.2250E-02 -1.6664E-02 -4.0674E-03
5.0377E-03 2.0872E-02 3.9624E-02 4.3613E-02 5.4583E-02 5.7500E-02
6.3422E-02 7.0221E-02 1.1505E-01 1.3590E-01 1.4202E-01 1.6011E-01
1.9975E-01 2.0522E-01 2.3169E-01 2.3699E-01 2.4747E-01 2.9457E-01
3.0583E-01 3.2102E-01 3.5071E-01 3.5605E-01
prteigrs : nnsclo,ikpt= 1000 40 max resid (incl. the buffer)= 4.46637E-11
Non-SCF case, kpt 41 ( -0.25000 0.00000 0.12500), residuals and eigenvalues=
5.52E-15 7.90E-15 9.51E-15 3.51E-15 4.38E-15 6.88E-15 8.50E-15 7.39E-15
2.77E-15 3.02E-15 2.98E-15 5.22E-15 8.87E-15 6.45E-15 4.04E-15 8.18E-15
4.70E-15 3.49E-15 3.16E-15 9.77E-15 3.45E-15 5.90E-15 4.48E-15 7.26E-15
8.45E-15 6.48E-15 7.80E-15 6.22E-15 3.28E-15 7.86E-15 6.89E-15 7.94E-15
4.87E-15 9.27E-15 5.96E-15 5.95E-15 5.53E-15 9.22E-15 1.15E-10 4.02E-06
-4.2711E-01 -3.0754E-01 -2.5232E-01 -1.9668E-01 -1.6064E-01 -1.3454E-01
-1.1789E-01 -9.0611E-02 -8.8284E-02 -6.2967E-02 -5.1058E-02 -3.7827E-02
-3.6171E-02 -3.0849E-02 -3.0155E-02 -2.3366E-02 -1.9433E-02 -1.0208E-02
1.1337E-03 3.1080E-02 3.9442E-02 4.7837E-02 5.4577E-02 5.7501E-02
6.6469E-02 7.6325E-02 1.0795E-01 1.4278E-01 1.4995E-01 1.6782E-01
1.7503E-01 1.9485E-01 2.2734E-01 2.5333E-01 2.6229E-01 2.6970E-01
2.9017E-01 3.0651E-01 3.5268E-01 3.7541E-01
prteigrs : nnsclo,ikpt= 1000 41 max resid (incl. the buffer)= 4.02393E-06
Non-SCF case, kpt 42 ( -0.12500 0.00000 0.12500), residuals and eigenvalues=
2.56E-15 9.28E-15 9.99E-15 4.97E-15 4.44E-15 6.31E-15 5.09E-15 3.95E-15
5.73E-15 4.25E-15 7.68E-15 6.91E-15 6.80E-15 5.59E-15 7.03E-15 4.31E-15
5.51E-15 7.72E-15 6.25E-15 4.50E-15 5.97E-15 5.36E-15 4.48E-15 3.29E-15
6.76E-15 6.15E-15 1.00E-14 5.32E-15 7.53E-15 9.24E-15 9.08E-15 9.75E-15
6.93E-15 9.60E-15 8.85E-15 9.52E-15 6.13E-15 6.18E-15 1.17E-11 5.08E-08
-4.3972E-01 -2.7936E-01 -2.5557E-01 -2.0733E-01 -1.5689E-01 -1.2694E-01
-1.1391E-01 -1.0251E-01 -7.8176E-02 -5.7167E-02 -5.2203E-02 -4.1530E-02
-3.7308E-02 -3.3144E-02 -3.2781E-02 -2.8986E-02 -2.0948E-02 -1.5026E-02
-2.4805E-03 4.0543E-02 4.2110E-02 5.1356E-02 5.5735E-02 5.6667E-02
7.0995E-02 8.0507E-02 9.6081E-02 1.4810E-01 1.5517E-01 1.7793E-01
1.8091E-01 1.9222E-01 2.2919E-01 2.3276E-01 2.5430E-01 2.7967E-01
2.8926E-01 3.0774E-01 3.3605E-01 3.6027E-01
prteigrs : nnsclo,ikpt= 1000 42 max resid (incl. the buffer)= 5.07642E-08
Non-SCF case, kpt 43 ( 0.00000 0.12500 0.12500), residuals and eigenvalues=
4.96E-15 8.38E-15 5.90E-15 7.82E-15 5.82E-15 1.72E-15 7.99E-15 1.14E-15
5.77E-15 5.28E-15 7.94E-15 9.94E-15 9.44E-15 5.71E-15 6.83E-15 5.95E-15
5.31E-15 6.99E-15 4.40E-15 7.87E-15 4.74E-15 9.64E-15 5.76E-15 4.02E-15
5.94E-15 3.58E-15 9.80E-15 7.58E-15 3.16E-15 6.58E-15 6.07E-15 9.01E-15
4.16E-15 5.99E-15 8.30E-15 5.76E-15 2.66E-15 6.49E-15 4.69E-13 4.23E-08
-4.3972E-01 -2.7947E-01 -2.5552E-01 -2.0722E-01 -1.5688E-01 -1.2697E-01
-1.1395E-01 -1.0250E-01 -7.8047E-02 -5.7157E-02 -5.2234E-02 -4.1453E-02
-3.7320E-02 -3.3207E-02 -3.2799E-02 -2.9013E-02 -2.0913E-02 -1.5087E-02
-2.5005E-03 4.0576E-02 4.2004E-02 5.1412E-02 5.5758E-02 5.6689E-02
7.1034E-02 8.0415E-02 9.6098E-02 1.4812E-01 1.5512E-01 1.7801E-01
1.8106E-01 1.9234E-01 2.2900E-01 2.3278E-01 2.5430E-01 2.7947E-01
2.8915E-01 3.0793E-01 3.3623E-01 3.6038E-01
prteigrs : nnsclo,ikpt= 1000 43 max resid (incl. the buffer)= 4.23210E-08
Non-SCF case, kpt 44 ( 0.12500 0.12500 0.12500), residuals and eigenvalues=
5.94E-15 6.87E-15 4.18E-15 2.85E-15 9.34E-15 9.68E-15 6.81E-15 7.42E-15
6.07E-15 6.21E-15 8.40E-15 9.13E-15 7.42E-15 5.79E-15 9.07E-15 4.69E-15
4.09E-15 6.57E-15 4.84E-15 4.41E-15 3.35E-15 4.66E-15 2.30E-15 7.19E-15
8.85E-15 4.38E-15 5.46E-15 2.76E-15 5.09E-15 5.72E-15 5.41E-15 7.19E-15
9.58E-15 2.91E-15 9.89E-15 9.25E-15 7.33E-15 6.11E-15 3.64E-06 1.65E-05
-4.3544E-01 -2.8741E-01 -2.5228E-01 -2.1213E-01 -1.5515E-01 -1.2593E-01
-1.2337E-01 -1.0160E-01 -7.2566E-02 -6.0622E-02 -4.6335E-02 -4.5212E-02
-3.6921E-02 -3.3940E-02 -3.0662E-02 -2.3967E-02 -2.1994E-02 -1.3098E-02
-5.8055E-04 3.9357E-02 4.1062E-02 4.9243E-02 5.2602E-02 5.7379E-02
6.8859E-02 8.1615E-02 9.7179E-02 1.4158E-01 1.5534E-01 1.7191E-01
1.8627E-01 1.9983E-01 2.1768E-01 2.3906E-01 2.5914E-01 2.6722E-01
3.0021E-01 3.0376E-01 3.6017E-01 3.6737E-01
prteigrs : nnsclo,ikpt= 1000 44 max resid (incl. the buffer)= 1.64924E-05
Non-SCF case, kpt 45 ( 0.25000 0.12500 0.12500), residuals and eigenvalues=
2.89E-15 4.91E-15 6.26E-15 7.24E-15 4.87E-15 8.68E-15 5.49E-15 6.37E-15
8.28E-15 3.66E-15 7.00E-15 6.13E-15 8.64E-15 8.56E-15 9.50E-15 6.02E-15
5.42E-15 7.18E-15 3.79E-15 8.73E-15 9.42E-15 2.63E-15 7.65E-15 4.30E-15
4.93E-15 9.32E-15 5.70E-15 2.66E-15 4.83E-15 5.61E-15 7.37E-15 5.20E-15
9.95E-15 7.13E-15 8.79E-15 8.69E-15 9.69E-15 7.13E-15 2.44E-13 5.94E-10
-4.2282E-01 -3.0921E-01 -2.4956E-01 -2.1087E-01 -1.6088E-01 -1.3396E-01
-1.2329E-01 -9.5076E-02 -7.7361E-02 -6.2690E-02 -4.7815E-02 -3.8567E-02
-3.6674E-02 -3.3889E-02 -2.8659E-02 -2.2238E-02 -1.4863E-02 -8.9834E-03
1.9102E-03 3.1242E-02 3.8614E-02 4.5555E-02 5.0562E-02 5.7515E-02
6.4742E-02 7.7937E-02 1.0597E-01 1.3860E-01 1.5444E-01 1.7154E-01
1.8032E-01 1.9550E-01 2.2619E-01 2.3513E-01 2.5112E-01 2.7763E-01
3.1285E-01 3.2691E-01 3.4134E-01 3.6175E-01
prteigrs : nnsclo,ikpt= 1000 45 max resid (incl. the buffer)= 5.93887E-10
Non-SCF case, kpt 46 ( 0.37500 0.12500 0.12500), residuals and eigenvalues=
2.37E-15 7.90E-15 4.55E-15 9.78E-15 7.73E-15 3.90E-15 7.77E-15 8.92E-15
3.48E-15 3.01E-15 8.08E-15 4.93E-15 3.69E-15 5.98E-15 8.98E-15 4.67E-15
5.22E-15 3.58E-15 9.85E-15 4.12E-15 6.57E-15 9.35E-15 9.46E-15 4.52E-15
8.58E-15 4.41E-15 7.27E-15 7.95E-15 6.79E-15 7.69E-15 5.13E-15 7.02E-15
9.58E-15 5.39E-15 9.35E-15 8.80E-15 4.32E-15 5.53E-15 1.37E-13 3.40E-10
-4.0251E-01 -3.4125E-01 -2.3824E-01 -2.1109E-01 -1.6970E-01 -1.4228E-01
-1.1626E-01 -9.4066E-02 -7.9739E-02 -6.5448E-02 -4.6824E-02 -3.8658E-02
-3.8234E-02 -3.1683E-02 -2.5792E-02 -2.3174E-02 -1.2904E-02 -4.3951E-03
6.7306E-03 2.1255E-02 3.8099E-02 4.1420E-02 5.1369E-02 5.6406E-02
6.2700E-02 7.1414E-02 1.1612E-01 1.3759E-01 1.4866E-01 1.5858E-01
1.8946E-01 2.0648E-01 2.1578E-01 2.4573E-01 2.6570E-01 2.8666E-01
3.0020E-01 3.4033E-01 3.5178E-01 3.7326E-01
prteigrs : nnsclo,ikpt= 1000 46 max resid (incl. the buffer)= 3.39608E-10
Non-SCF case, kpt 47 ( 0.50000 0.12500 0.12500), residuals and eigenvalues=
5.82E-15 3.48E-15 5.02E-15 9.34E-15 6.49E-15 7.84E-15 4.09E-15 5.20E-15
3.93E-15 5.58E-15 3.87E-15 9.27E-15 3.80E-15 4.93E-15 5.70E-15 8.63E-15
5.25E-15 9.10E-15 8.61E-15 9.36E-15 5.09E-15 9.68E-15 6.92E-15 6.95E-15
6.16E-15 5.45E-15 8.98E-15 5.51E-15 4.96E-15 4.18E-15 5.37E-15 5.78E-15
5.90E-15 3.74E-15 9.40E-15 5.89E-15 7.36E-15 6.24E-15 1.10E-09 1.28E-09
-3.8164E-01 -3.6658E-01 -2.2982E-01 -2.1754E-01 -1.5938E-01 -1.5818E-01
-1.0500E-01 -1.0353E-01 -7.1715E-02 -7.1089E-02 -4.5153E-02 -4.3274E-02
-3.4564E-02 -3.3812E-02 -2.5059E-02 -2.4795E-02 -8.9250E-03 -8.1097E-03
1.4184E-02 1.4865E-02 3.8650E-02 3.9252E-02 5.3601E-02 5.4243E-02
6.5180E-02 6.5488E-02 1.2880E-01 1.3038E-01 1.4466E-01 1.4843E-01
1.9324E-01 1.9665E-01 2.5139E-01 2.5444E-01 2.7198E-01 2.7433E-01
3.0644E-01 3.1394E-01 3.6934E-01 3.7421E-01
prteigrs : nnsclo,ikpt= 1000 47 max resid (incl. the buffer)= 1.27793E-09
Non-SCF case, kpt 48 ( -0.37500 0.12500 0.12500), residuals and eigenvalues=
2.94E-15 8.17E-15 6.28E-15 5.59E-15 7.53E-15 5.30E-15 6.21E-15 6.16E-15
9.32E-15 6.66E-15 3.83E-15 6.06E-15 5.26E-15 6.50E-15 8.17E-15 5.45E-15
6.65E-15 8.06E-15 6.82E-15 6.15E-15 8.35E-15 5.61E-15 7.17E-15 4.22E-15
8.92E-15 7.02E-15 7.36E-15 4.17E-15 9.10E-15 4.87E-15 9.83E-15 4.58E-15
6.09E-15 9.92E-15 6.53E-15 4.78E-15 8.17E-15 8.65E-15 1.56E-12 7.34E-12
-4.0289E-01 -3.3938E-01 -2.4671E-01 -2.0358E-01 -1.6925E-01 -1.4218E-01
-1.1497E-01 -9.5497E-02 -8.0367E-02 -6.5615E-02 -4.5277E-02 -3.9883E-02
-3.8668E-02 -3.2111E-02 -2.5458E-02 -2.3085E-02 -1.3456E-02 -3.8595E-03
6.6605E-03 2.1363E-02 3.8512E-02 4.1124E-02 5.1488E-02 5.6498E-02
6.2979E-02 7.1016E-02 1.1617E-01 1.3708E-01 1.4863E-01 1.5820E-01
1.9198E-01 2.0446E-01 2.1536E-01 2.4540E-01 2.6520E-01 2.8685E-01
2.9930E-01 3.4139E-01 3.5171E-01 3.7067E-01
prteigrs : nnsclo,ikpt= 1000 48 max resid (incl. the buffer)= 7.33604E-12
Non-SCF case, kpt 49 ( -0.25000 0.12500 0.12500), residuals and eigenvalues=
2.15E-15 4.00E-15 9.69E-15 6.48E-15 3.34E-15 8.09E-15 4.38E-15 4.26E-15
8.76E-15 5.26E-15 5.12E-15 6.77E-15 8.64E-15 5.20E-15 7.56E-15 4.09E-15
9.71E-15 8.16E-15 5.46E-15 3.52E-15 3.97E-15 7.37E-15 3.83E-15 2.27E-15
5.94E-15 5.47E-15 5.58E-15 7.19E-15 4.48E-15 3.39E-15 9.16E-15 8.45E-15
6.41E-15 5.07E-15 4.58E-15 8.74E-15 6.73E-15 7.25E-15 3.05E-13 2.09E-10
-4.2301E-01 -3.0411E-01 -2.6194E-01 -2.0398E-01 -1.5906E-01 -1.3156E-01
-1.2403E-01 -9.5835E-02 -7.8664E-02 -6.2933E-02 -4.7725E-02 -3.8694E-02
-3.7007E-02 -3.4548E-02 -2.8331E-02 -2.1945E-02 -1.5328E-02 -9.3157E-03
2.4765E-03 3.1095E-02 3.8997E-02 4.5434E-02 5.0824E-02 5.7829E-02
6.5102E-02 7.7180E-02 1.0651E-01 1.3951E-01 1.5013E-01 1.7097E-01
1.8071E-01 2.0092E-01 2.2371E-01 2.3363E-01 2.5175E-01 2.7800E-01
3.0949E-01 3.2439E-01 3.4154E-01 3.6339E-01
prteigrs : nnsclo,ikpt= 1000 49 max resid (incl. the buffer)= 2.09481E-10
Non-SCF case, kpt 50 ( -0.12500 0.12500 0.12500), residuals and eigenvalues=
3.69E-15 3.71E-15 6.37E-15 3.23E-15 4.11E-15 8.91E-15 4.21E-15 3.30E-15
9.85E-15 6.30E-15 3.75E-15 5.63E-15 5.47E-15 9.04E-15 7.02E-15 7.85E-15
9.13E-15 9.41E-15 6.16E-15 4.50E-15 9.62E-15 3.65E-15 4.27E-15 3.94E-15
9.60E-15 3.93E-15 4.10E-15 7.85E-15 6.90E-15 4.37E-15 8.62E-15 8.35E-15
8.96E-15 4.43E-15 4.05E-15 9.71E-15 7.01E-15 9.98E-15 4.15E-06 3.63E-05
-4.3552E-01 -2.7466E-01 -2.7095E-01 -2.0717E-01 -1.5222E-01 -1.2815E-01
-1.2050E-01 -1.0157E-01 -7.4986E-02 -6.0091E-02 -4.6968E-02 -4.5854E-02
-3.6865E-02 -3.3973E-02 -2.9971E-02 -2.3865E-02 -2.1231E-02 -1.4770E-02
2.6628E-05 3.9983E-02 4.0246E-02 4.9646E-02 5.2602E-02 5.7788E-02
6.9117E-02 8.0582E-02 9.8119E-02 1.4471E-01 1.4740E-01 1.7210E-01
1.9046E-01 2.0271E-01 2.1524E-01 2.4055E-01 2.5617E-01 2.6966E-01
2.9541E-01 2.9946E-01 3.6716E-01 3.6876E-01
prteigrs : nnsclo,ikpt= 1000 50 max resid (incl. the buffer)= 3.62608E-05
prteigrs : prtvol=0 or 1, do not print more k-points.
prteigrs : nnsclo,ikpt= 1000 51 max resid (incl. the buffer)= 3.87124E-06
prteigrs : nnsclo,ikpt= 1000 52 max resid (incl. the buffer)= 7.54483E-09
prteigrs : nnsclo,ikpt= 1000 53 max resid (incl. the buffer)= 1.68786E-06
prteigrs : nnsclo,ikpt= 1000 54 max resid (incl. the buffer)= 3.48053E-08
prteigrs : nnsclo,ikpt= 1000 55 max resid (incl. the buffer)= 1.49225E-08
prteigrs : nnsclo,ikpt= 1000 56 max resid (incl. the buffer)= 4.90716E-08
prteigrs : nnsclo,ikpt= 1000 57 max resid (incl. the buffer)= 1.27785E-05
prteigrs : nnsclo,ikpt= 1000 58 max resid (incl. the buffer)= 3.71859E-10
prteigrs : nnsclo,ikpt= 1000 59 max resid (incl. the buffer)= 6.96091E-08
prteigrs : nnsclo,ikpt= 1000 60 max resid (incl. the buffer)= 2.32396E-09
prteigrs : nnsclo,ikpt= 1000 61 max resid (incl. the buffer)= 2.28786E-09
prteigrs : nnsclo,ikpt= 1000 62 max resid (incl. the buffer)= 3.94553E-08
prteigrs : nnsclo,ikpt= 1000 63 max resid (incl. the buffer)= 9.03318E-12
prteigrs : nnsclo,ikpt= 1000 64 max resid (incl. the buffer)= 4.20790E-10
prteigrs : nnsclo,ikpt= 1000 65 max resid (incl. the buffer)= 2.05077E-08
prteigrs : nnsclo,ikpt= 1000 66 max resid (incl. the buffer)= 2.10536E-11
prteigrs : nnsclo,ikpt= 1000 67 max resid (incl. the buffer)= 3.66538E-13
prteigrs : nnsclo,ikpt= 1000 68 max resid (incl. the buffer)= 7.94163E-10
prteigrs : nnsclo,ikpt= 1000 69 max resid (incl. the buffer)= 1.36764E-09
prteigrs : nnsclo,ikpt= 1000 70 max resid (incl. the buffer)= 2.34557E-10
prteigrs : nnsclo,ikpt= 1000 71 max resid (incl. the buffer)= 7.19002E-12
prteigrs : nnsclo,ikpt= 1000 72 max resid (incl. the buffer)= 5.38952E-11
prteigrs : nnsclo,ikpt= 1000 73 max resid (incl. the buffer)= 4.94264E-09
prteigrs : nnsclo,ikpt= 1000 74 max resid (incl. the buffer)= 9.14279E-09
prteigrs : nnsclo,ikpt= 1000 75 max resid (incl. the buffer)= 3.86998E-07
prteigrs : nnsclo,ikpt= 1000 76 max resid (incl. the buffer)= 4.54006E-12
prteigrs : nnsclo,ikpt= 1000 77 max resid (incl. the buffer)= 2.98732E-08
prteigrs : nnsclo,ikpt= 1000 78 max resid (incl. the buffer)= 1.45563E-08
prteigrs : nnsclo,ikpt= 1000 79 max resid (incl. the buffer)= 5.01350E-13
prteigrs : nnsclo,ikpt= 1000 80 max resid (incl. the buffer)= 1.09226E-09
prteigrs : nnsclo,ikpt= 1000 81 max resid (incl. the buffer)= 8.02809E-08
prteigrs : nnsclo,ikpt= 1000 82 max resid (incl. the buffer)= 8.41384E-12
prteigrs : nnsclo,ikpt= 1000 83 max resid (incl. the buffer)= 1.92478E-07
prteigrs : nnsclo,ikpt= 1000 84 max resid (incl. the buffer)= 6.69103E-10
prteigrs : nnsclo,ikpt= 1000 85 max resid (incl. the buffer)= 6.93738E-07
prteigrs : nnsclo,ikpt= 1000 86 max resid (incl. the buffer)= 2.18737E-06
prteigrs : nnsclo,ikpt= 1000 87 max resid (incl. the buffer)= 4.28317E-09
prteigrs : nnsclo,ikpt= 1000 88 max resid (incl. the buffer)= 4.77119E-07
prteigrs : nnsclo,ikpt= 1000 89 max resid (incl. the buffer)= 1.80469E-07
prteigrs : nnsclo,ikpt= 1000 90 max resid (incl. the buffer)= 3.37474E-11
prteigrs : nnsclo,ikpt= 1000 91 max resid (incl. the buffer)= 1.83521E-07
prteigrs : nnsclo,ikpt= 1000 92 max resid (incl. the buffer)= 1.64984E-05
prteigrs : nnsclo,ikpt= 1000 93 max resid (incl. the buffer)= 2.00087E-08
prteigrs : nnsclo,ikpt= 1000 94 max resid (incl. the buffer)= 2.56757E-10
prteigrs : nnsclo,ikpt= 1000 95 max resid (incl. the buffer)= 2.94142E-09
prteigrs : nnsclo,ikpt= 1000 96 max resid (incl. the buffer)= 1.16127E-10
prteigrs : nnsclo,ikpt= 1000 97 max resid (incl. the buffer)= 4.56561E-11
prteigrs : nnsclo,ikpt= 1000 98 max resid (incl. the buffer)= 1.68874E-05
prteigrs : nnsclo,ikpt= 1000 99 max resid (incl. the buffer)= 6.24890E-09
prteigrs : nnsclo,ikpt= 1000 100 max resid (incl. the buffer)= 3.42016E-07
prteigrs : nnsclo,ikpt= 1000 101 max resid (incl. the buffer)= 2.97224E-07
prteigrs : nnsclo,ikpt= 1000 102 max resid (incl. the buffer)= 2.72024E-07
prteigrs : nnsclo,ikpt= 1000 103 max resid (incl. the buffer)= 7.86740E-10
prteigrs : nnsclo,ikpt= 1000 104 max resid (incl. the buffer)= 1.07954E-07
prteigrs : nnsclo,ikpt= 1000 105 max resid (incl. the buffer)= 1.41078E-06
prteigrs : nnsclo,ikpt= 1000 106 max resid (incl. the buffer)= 2.06697E-05
prteigrs : nnsclo,ikpt= 1000 107 max resid (incl. the buffer)= 5.12571E-06
prteigrs : nnsclo,ikpt= 1000 108 max resid (incl. the buffer)= 1.29442E-09
prteigrs : nnsclo,ikpt= 1000 109 max resid (incl. the buffer)= 1.89650E-06
prteigrs : nnsclo,ikpt= 1000 110 max resid (incl. the buffer)= 3.40617E-09
prteigrs : nnsclo,ikpt= 1000 111 max resid (incl. the buffer)= 2.17151E-09
prteigrs : nnsclo,ikpt= 1000 112 max resid (incl. the buffer)= 3.68567E-08
prteigrs : nnsclo,ikpt= 1000 113 max resid (incl. the buffer)= 1.57533E-06
prteigrs : nnsclo,ikpt= 1000 114 max resid (incl. the buffer)= 1.00308E-08
prteigrs : nnsclo,ikpt= 1000 115 max resid (incl. the buffer)= 2.05619E-07
prteigrs : nnsclo,ikpt= 1000 116 max resid (incl. the buffer)= 3.24964E-06
prteigrs : nnsclo,ikpt= 1000 117 max resid (incl. the buffer)= 3.31338E-07
prteigrs : nnsclo,ikpt= 1000 118 max resid (incl. the buffer)= 2.93139E-09
prteigrs : nnsclo,ikpt= 1000 119 max resid (incl. the buffer)= 5.20139E-09
prteigrs : nnsclo,ikpt= 1000 120 max resid (incl. the buffer)= 3.80656E-09
prteigrs : nnsclo,ikpt= 1000 121 max resid (incl. the buffer)= 1.09503E-11
prteigrs : nnsclo,ikpt= 1000 122 max resid (incl. the buffer)= 1.11296E-06
prteigrs : nnsclo,ikpt= 1000 123 max resid (incl. the buffer)= 2.13691E-07
prteigrs : nnsclo,ikpt= 1000 124 max resid (incl. the buffer)= 3.36493E-07
prteigrs : nnsclo,ikpt= 1000 125 max resid (incl. the buffer)= 1.14397E-08
prteigrs : nnsclo,ikpt= 1000 126 max resid (incl. the buffer)= 1.55703E-09
prteigrs : nnsclo,ikpt= 1000 127 max resid (incl. the buffer)= 3.12500E-10
prteigrs : nnsclo,ikpt= 1000 128 max resid (incl. the buffer)= 8.53063E-11
prteigrs : nnsclo,ikpt= 1000 129 max resid (incl. the buffer)= 4.81425E-11
prteigrs : nnsclo,ikpt= 1000 130 max resid (incl. the buffer)= 1.23874E-08
prteigrs : nnsclo,ikpt= 1000 131 max resid (incl. the buffer)= 4.21674E-09
prteigrs : nnsclo,ikpt= 1000 132 max resid (incl. the buffer)= 5.25637E-09
prteigrs : nnsclo,ikpt= 1000 133 max resid (incl. the buffer)= 1.57530E-08
prteigrs : nnsclo,ikpt= 1000 134 max resid (incl. the buffer)= 1.69044E-09
prteigrs : nnsclo,ikpt= 1000 135 max resid (incl. the buffer)= 3.25043E-11
prteigrs : nnsclo,ikpt= 1000 136 max resid (incl. the buffer)= 9.86692E-10
prteigrs : nnsclo,ikpt= 1000 137 max resid (incl. the buffer)= 6.52312E-09
prteigrs : nnsclo,ikpt= 1000 138 max resid (incl. the buffer)= 6.51229E-08
prteigrs : nnsclo,ikpt= 1000 139 max resid (incl. the buffer)= 2.37205E-07
prteigrs : nnsclo,ikpt= 1000 140 max resid (incl. the buffer)= 4.87123E-07
prteigrs : nnsclo,ikpt= 1000 141 max resid (incl. the buffer)= 1.01643E-08
prteigrs : nnsclo,ikpt= 1000 142 max resid (incl. the buffer)= 1.75711E-08
prteigrs : nnsclo,ikpt= 1000 143 max resid (incl. the buffer)= 2.30239E-10
prteigrs : nnsclo,ikpt= 1000 144 max resid (incl. the buffer)= 4.28603E-09
prteigrs : nnsclo,ikpt= 1000 145 max resid (incl. the buffer)= 3.12636E-09
prteigrs : nnsclo,ikpt= 1000 146 max resid (incl. the buffer)= 1.60127E-07
prteigrs : nnsclo,ikpt= 1000 147 max resid (incl. the buffer)= 1.81409E-06
prteigrs : nnsclo,ikpt= 1000 148 max resid (incl. the buffer)= 1.27463E-07
prteigrs : nnsclo,ikpt= 1000 149 max resid (incl. the buffer)= 2.11333E-09
prteigrs : nnsclo,ikpt= 1000 150 max resid (incl. the buffer)= 3.89287E-10
prteigrs : nnsclo,ikpt= 1000 151 max resid (incl. the buffer)= 2.21505E-09
prteigrs : nnsclo,ikpt= 1000 152 max resid (incl. the buffer)= 2.51415E-12
prteigrs : nnsclo,ikpt= 1000 153 max resid (incl. the buffer)= 2.79843E-10
prteigrs : nnsclo,ikpt= 1000 154 max resid (incl. the buffer)= 9.93239E-07
prteigrs : nnsclo,ikpt= 1000 155 max resid (incl. the buffer)= 1.49218E-05
prteigrs : nnsclo,ikpt= 1000 156 max resid (incl. the buffer)= 1.09332E-09
prteigrs : nnsclo,ikpt= 1000 157 max resid (incl. the buffer)= 1.91325E-07
prteigrs : nnsclo,ikpt= 1000 158 max resid (incl. the buffer)= 9.69460E-08
prteigrs : nnsclo,ikpt= 1000 159 max resid (incl. the buffer)= 2.41201E-09
prteigrs : nnsclo,ikpt= 1000 160 max resid (incl. the buffer)= 2.47734E-08
prteigrs : nnsclo,ikpt= 1000 161 max resid (incl. the buffer)= 3.31923E-07
prteigrs : nnsclo,ikpt= 1000 162 max resid (incl. the buffer)= 1.37102E-09
prteigrs : nnsclo,ikpt= 1000 163 max resid (incl. the buffer)= 1.88743E-07
prteigrs : nnsclo,ikpt= 1000 164 max resid (incl. the buffer)= 1.71080E-08
prteigrs : nnsclo,ikpt= 1000 165 max resid (incl. the buffer)= 1.33274E-06
prteigrs : nnsclo,ikpt= 1000 166 max resid (incl. the buffer)= 1.20307E-10
prteigrs : nnsclo,ikpt= 1000 167 max resid (incl. the buffer)= 6.50676E-11
prteigrs : nnsclo,ikpt= 1000 168 max resid (incl. the buffer)= 6.55726E-11
prteigrs : nnsclo,ikpt= 1000 169 max resid (incl. the buffer)= 1.49566E-08
prteigrs : nnsclo,ikpt= 1000 170 max resid (incl. the buffer)= 6.81568E-08
prteigrs : nnsclo,ikpt= 1000 171 max resid (incl. the buffer)= 9.32757E-12
prteigrs : nnsclo,ikpt= 1000 172 max resid (incl. the buffer)= 9.04245E-10
prteigrs : nnsclo,ikpt= 1000 173 max resid (incl. the buffer)= 7.10427E-10
prteigrs : nnsclo,ikpt= 1000 174 max resid (incl. the buffer)= 6.55832E-09
prteigrs : nnsclo,ikpt= 1000 175 max resid (incl. the buffer)= 1.90131E-10
prteigrs : nnsclo,ikpt= 1000 176 max resid (incl. the buffer)= 1.46717E-09
prteigrs : nnsclo,ikpt= 1000 177 max resid (incl. the buffer)= 7.49275E-11
prteigrs : nnsclo,ikpt= 1000 178 max resid (incl. the buffer)= 1.94334E-11
prteigrs : nnsclo,ikpt= 1000 179 max resid (incl. the buffer)= 2.89828E-07
prteigrs : nnsclo,ikpt= 1000 180 max resid (incl. the buffer)= 4.24896E-10
prteigrs : nnsclo,ikpt= 1000 181 max resid (incl. the buffer)= 6.72234E-10
prteigrs : nnsclo,ikpt= 1000 182 max resid (incl. the buffer)= 1.23646E-09
prteigrs : nnsclo,ikpt= 1000 183 max resid (incl. the buffer)= 7.39228E-10
prteigrs : nnsclo,ikpt= 1000 184 max resid (incl. the buffer)= 6.91298E-09
prteigrs : nnsclo,ikpt= 1000 185 max resid (incl. the buffer)= 4.23126E-11
prteigrs : nnsclo,ikpt= 1000 186 max resid (incl. the buffer)= 3.68970E-08
prteigrs : nnsclo,ikpt= 1000 187 max resid (incl. the buffer)= 3.27558E-10
prteigrs : nnsclo,ikpt= 1000 188 max resid (incl. the buffer)= 2.13276E-08
prteigrs : nnsclo,ikpt= 1000 189 max resid (incl. the buffer)= 3.59372E-09
prteigrs : nnsclo,ikpt= 1000 190 max resid (incl. the buffer)= 1.28446E-08
prteigrs : nnsclo,ikpt= 1000 191 max resid (incl. the buffer)= 4.50782E-09
prteigrs : nnsclo,ikpt= 1000 192 max resid (incl. the buffer)= 1.76711E-10
prteigrs : nnsclo,ikpt= 1000 193 max resid (incl. the buffer)= 1.34238E-09
prteigrs : nnsclo,ikpt= 1000 194 max resid (incl. the buffer)= 1.78740E-08
prteigrs : nnsclo,ikpt= 1000 195 max resid (incl. the buffer)= 3.74686E-13
prteigrs : nnsclo,ikpt= 1000 196 max resid (incl. the buffer)= 5.69532E-12
prteigrs : nnsclo,ikpt= 1000 197 max resid (incl. the buffer)= 3.74803E-10
prteigrs : nnsclo,ikpt= 1000 198 max resid (incl. the buffer)= 6.14194E-09
prteigrs : nnsclo,ikpt= 1000 199 max resid (incl. the buffer)= 1.73304E-10
prteigrs : nnsclo,ikpt= 1000 200 max resid (incl. the buffer)= 3.29554E-09
prteigrs : nnsclo,ikpt= 1000 201 max resid (incl. the buffer)= 1.00128E-10
prteigrs : nnsclo,ikpt= 1000 202 max resid (incl. the buffer)= 2.39808E-12
prteigrs : nnsclo,ikpt= 1000 203 max resid (incl. the buffer)= 1.26871E-10
prteigrs : nnsclo,ikpt= 1000 204 max resid (incl. the buffer)= 7.25111E-10
prteigrs : nnsclo,ikpt= 1000 205 max resid (incl. the buffer)= 4.90741E-10
prteigrs : nnsclo,ikpt= 1000 206 max resid (incl. the buffer)= 8.39456E-10
prteigrs : nnsclo,ikpt= 1000 207 max resid (incl. the buffer)= 2.54878E-08
prteigrs : nnsclo,ikpt= 1000 208 max resid (incl. the buffer)= 1.10983E-08
prteigrs : nnsclo,ikpt= 1000 209 max resid (incl. the buffer)= 1.84342E-09
prteigrs : nnsclo,ikpt= 1000 210 max resid (incl. the buffer)= 1.13185E-08
prteigrs : nnsclo,ikpt= 1000 211 max resid (incl. the buffer)= 8.79598E-07
prteigrs : nnsclo,ikpt= 1000 212 max resid (incl. the buffer)= 4.36197E-08
prteigrs : nnsclo,ikpt= 1000 213 max resid (incl. the buffer)= 3.42564E-10
prteigrs : nnsclo,ikpt= 1000 214 max resid (incl. the buffer)= 1.66940E-09
prteigrs : nnsclo,ikpt= 1000 215 max resid (incl. the buffer)= 5.59157E-09
prteigrs : nnsclo,ikpt= 1000 216 max resid (incl. the buffer)= 2.46499E-09
prteigrs : nnsclo,ikpt= 1000 217 max resid (incl. the buffer)= 4.22363E-10
prteigrs : nnsclo,ikpt= 1000 218 max resid (incl. the buffer)= 1.74216E-07
prteigrs : nnsclo,ikpt= 1000 219 max resid (incl. the buffer)= 1.72469E-12
prteigrs : nnsclo,ikpt= 1000 220 max resid (incl. the buffer)= 1.43271E-11
prteigrs : nnsclo,ikpt= 1000 221 max resid (incl. the buffer)= 1.41516E-07
prteigrs : nnsclo,ikpt= 1000 222 max resid (incl. the buffer)= 5.25265E-08
prteigrs : nnsclo,ikpt= 1000 223 max resid (incl. the buffer)= 1.60112E-10
prteigrs : nnsclo,ikpt= 1000 224 max resid (incl. the buffer)= 8.58626E-09
prteigrs : nnsclo,ikpt= 1000 225 max resid (incl. the buffer)= 3.09429E-06
prteigrs : nnsclo,ikpt= 1000 226 max resid (incl. the buffer)= 6.69815E-11
prteigrs : nnsclo,ikpt= 1000 228 max resid (incl. the buffer)= 9.07492E-13
prteigrs : nnsclo,ikpt= 1000 229 max resid (incl. the buffer)= 1.96152E-08
prteigrs : nnsclo,ikpt= 1000 230 max resid (incl. the buffer)= 5.18587E-13
prteigrs : nnsclo,ikpt= 1000 231 max resid (incl. the buffer)= 2.66791E-12
prteigrs : nnsclo,ikpt= 1000 233 max resid (incl. the buffer)= 1.22899E-09
prteigrs : nnsclo,ikpt= 1000 234 max resid (incl. the buffer)= 7.30161E-09
prteigrs : nnsclo,ikpt= 1000 235 max resid (incl. the buffer)= 3.04098E-12
prteigrs : nnsclo,ikpt= 1000 236 max resid (incl. the buffer)= 6.22897E-12
prteigrs : nnsclo,ikpt= 1000 237 max resid (incl. the buffer)= 1.34726E-12
prteigrs : nnsclo,ikpt= 1000 238 max resid (incl. the buffer)= 1.53368E-09
prteigrs : nnsclo,ikpt= 1000 239 max resid (incl. the buffer)= 9.81934E-09
prteigrs : nnsclo,ikpt= 1000 240 max resid (incl. the buffer)= 8.60665E-10
prteigrs : nnsclo,ikpt= 1000 241 max resid (incl. the buffer)= 8.72770E-10
prteigrs : nnsclo,ikpt= 1000 242 max resid (incl. the buffer)= 2.36334E-09
prteigrs : nnsclo,ikpt= 1000 243 max resid (incl. the buffer)= 2.61240E-10
prteigrs : nnsclo,ikpt= 1000 244 max resid (incl. the buffer)= 2.68282E-11
prteigrs : nnsclo,ikpt= 1000 245 max resid (incl. the buffer)= 1.26620E-10
prteigrs : nnsclo,ikpt= 1000 246 max resid (incl. the buffer)= 8.31731E-10
prteigrs : nnsclo,ikpt= 1000 247 max resid (incl. the buffer)= 5.89391E-09
prteigrs : nnsclo,ikpt= 1000 248 max resid (incl. the buffer)= 7.91640E-11
prteigrs : nnsclo,ikpt= 1000 249 max resid (incl. the buffer)= 4.06284E-10
prteigrs : nnsclo,ikpt= 1000 250 max resid (incl. the buffer)= 3.08053E-09
prteigrs : nnsclo,ikpt= 1000 251 max resid (incl. the buffer)= 8.64068E-09
prteigrs : nnsclo,ikpt= 1000 252 max resid (incl. the buffer)= 3.67861E-10
prteigrs : nnsclo,ikpt= 1000 253 max resid (incl. the buffer)= 3.64822E-09
prteigrs : nnsclo,ikpt= 1000 254 max resid (incl. the buffer)= 2.63433E-09
prteigrs : nnsclo,ikpt= 1000 255 max resid (incl. the buffer)= 2.40926E-10
prteigrs : nnsclo,ikpt= 1000 256 max resid (incl. the buffer)= 2.08813E-12
prteigrs : nnsclo,ikpt= 1000 257 max resid (incl. the buffer)= 3.53386E-11
prteigrs : nnsclo,ikpt= 1000 258 max resid (incl. the buffer)= 2.23420E-11
prteigrs : nnsclo,ikpt= 1000 259 max resid (incl. the buffer)= 2.92601E-09
prteigrs : nnsclo,ikpt= 1000 260 max resid (incl. the buffer)= 1.60642E-13
- Allocate error, ghada ameereh, 06/06/2007
- Re: [abinit-forum] Allocate error, Masayoshi Mikami, 06/07/2007
- Re: [abinit-forum] Allocate error, ghada ameereh, 06/09/2007
- Re: [abinit-forum] Allocate error, Anglade Pierre-Matthieu, 06/09/2007
- Re: [abinit-forum] Allocate error, ghada ameereh, 06/10/2007
- Re: [abinit-forum] Allocate error, Xavier Gonze, 06/11/2007
- Re: [abinit-forum] Allocate error, Anglade Pierre-Matthieu, 06/14/2007
- Re: [abinit-forum] Allocate error, Xavier Gonze, 06/11/2007
- Re: [abinit-forum] Allocate error, ghada ameereh, 06/10/2007
- Re: [abinit-forum] Allocate error, Anglade Pierre-Matthieu, 06/09/2007
- Re: [abinit-forum] Allocate error, ghada ameereh, 06/09/2007
- Re: [abinit-forum] Allocate error, Masayoshi Mikami, 06/07/2007
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