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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] Re:Re:diverged Etot
- Date: Thu, 31 May 2007 17:11:39 +0200
Dear Ghada Ameereh,
I note that you are using version 4.3.4 . This version was issued more
three years ago ! Some advices that will be given to you will not apply
to this very old version ...
In any case, you should definitely look for another value of iscf than 3 .
The default for v5.3 is iscf 7 , that was not available three years ago.
Xavier
On 31 May 2007, at 13:24, ghada ameereh wrote:
______________________________________________________________________ ______________
Pinpoint customers who are looking for what you sell.
http://searchmarketing.yahoo.com/
<Co4Si3GeDOS.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 : Tue 29 May 2007.
- input file -> ../Co4Si3GeDOS.in
- output file -> Co4Si3GeDOS.out
- root for input files -> Co4Si3GeDOSxi
- root for output files -> Co4Si3GeDOSxo
DATASET 1 : space group R3 (#146); Bravais hR (rhombohedral)
====================================================================== ==========
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 = 88 mpssoang= 3 mpw = 9793
mqgrid = 1201 natom = 8 nfft = 157464 nkpt = 88
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 3 n1xccc = 2501 ntypat = 3 occopt = 1
====================================================================== ==========
P This job should need less than 566.797 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 525.993 Mbytes ; DEN or POT disk file : 1.203 Mbytes.
====================================================================== ==========
DATASET 2 : space group R3 (#146); Bravais hR (rhombohedral)
====================================================================== ==========
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 = 90 mpssoang= 3 mpw = 9812
mqgrid = 1201 natom = 8 nfft = 157464 nkpt = 90
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 3 n1xccc = 2501 ntypat = 3 occopt = 1
====================================================================== ==========
P This job should need less than 575.264 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 538.991 Mbytes ; DEN or POT disk file : 1.203 Mbytes.
====================================================================== ==========
DATASET 3 : space group R3 (#146); Bravais hR (rhombohedral)
====================================================================== ==========
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 = 90 mpssoang= 3 mpw = 9812
mqgrid = 1201 natom = 8 nfft = 157464 nkpt = 90
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 3 n1xccc = 2501 ntypat = 3 occopt = 1
====================================================================== ==========
P This job should need less than 575.264 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 538.991 Mbytes ; DEN or POT disk file : 1.203 Mbytes.
====================================================================== ==========
DATASET 4 : space group R3 (#146); Bravais hR (rhombohedral)
====================================================================== ==========
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 = 90 mpssoang= 3 mpw = 9812
mqgrid = 1201 natom = 8 nfft = 157464 nkpt = 90
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 3 n1xccc = 2501 ntypat = 3 occopt = 1
====================================================================== ==========
P This job should need less than 575.264 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 538.991 Mbytes ; DEN or POT disk file : 1.203 Mbytes.
====================================================================== ==========
DATASET 5 : space group R3 (#146); Bravais hR (rhombohedral)
====================================================================== ==========
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 = 90 mpssoang= 3 mpw = 9812
mqgrid = 1201 natom = 8 nfft = 157464 nkpt = 90
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 3 n1xccc = 2501 ntypat = 3 occopt = 1
====================================================================== ==========
P This job should need less than 575.264 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 538.991 Mbytes ; DEN or POT disk file : 1.203 Mbytes.
====================================================================== ==========
-outvars: echo values of preprocessed input variables --------
acell 8.3315718467E+00 8.3315718467E+00 8.3315718467E+00 Bohr
amu 5.89332000E+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
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 7
0 0 0 0 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 7
0 0 0 0 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 7
0 0 0 0 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 7
0 0 0 0 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 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 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
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 -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 -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
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
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
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
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
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
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
1.25000000E-01 2.50000000E-01 1.25000000E-01
2.50000000E-01 2.50000000E-01 1.25000000E-01
3.75000000E-01 2.50000000E-01 1.25000000E-01
5.00000000E-01 2.50000000E-01 1.25000000E-01
-3.75000000E-01 2.50000000E-01 1.25000000E-01
-2.50000000E-01 2.50000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
2.50000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
5.00000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-2.50000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 5.00000000E-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
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
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
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
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
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
1.25000000E-01 2.50000000E-01 1.25000000E-01
2.50000000E-01 2.50000000E-01 1.25000000E-01
3.75000000E-01 2.50000000E-01 1.25000000E-01
5.00000000E-01 2.50000000E-01 1.25000000E-01
-3.75000000E-01 2.50000000E-01 1.25000000E-01
-2.50000000E-01 2.50000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
2.50000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
5.00000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-2.50000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 5.00000000E-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
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
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
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
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
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
1.25000000E-01 2.50000000E-01 1.25000000E-01
2.50000000E-01 2.50000000E-01 1.25000000E-01
3.75000000E-01 2.50000000E-01 1.25000000E-01
5.00000000E-01 2.50000000E-01 1.25000000E-01
-3.75000000E-01 2.50000000E-01 1.25000000E-01
-2.50000000E-01 2.50000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
2.50000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
5.00000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-2.50000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 5.00000000E-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
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
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
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
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
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
1.25000000E-01 2.50000000E-01 1.25000000E-01
2.50000000E-01 2.50000000E-01 1.25000000E-01
3.75000000E-01 2.50000000E-01 1.25000000E-01
5.00000000E-01 2.50000000E-01 1.25000000E-01
-3.75000000E-01 2.50000000E-01 1.25000000E-01
-2.50000000E-01 2.50000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
2.50000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
5.00000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-2.50000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 5.00000000E-01 1.25000000E-01
outvar1 : prtvol=0, do not print more k-points.
kptrlen 6.66525748E+01
kptopt 1
kptrlatt 8 0 0 0 8 0 0 0 8
P mkmem1 88
P mkmem2 90
P mkmem3 90
P mkmem4 90
P mkmem5 90
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 88
nkpt2 90
nkpt3 90
nkpt4 90
nkpt5 90
nstep 1000
nsym 3
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
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
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
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
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
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
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
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
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
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
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 3.21000000E+00 Bohr
ratsph4 3.22000000E+00 Bohr
ratsph5 4.05500000E+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 146
symrel 1 0 0 0 1 0 0 0 1 0 0 -1 -1 0 0 0 1 0
0 -1 0 0 0 1 -1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000 0.0000000 0.5000000
tolwfr 1.00000000E-14
typat 1 1 1 1 2 2 2 3
wtk1 0.01172 0.01172 0.01172 0.01172 0.01172 0.01172
0.01172 0.00391 0.01172 0.01172 0.01172 0.01172
0.01172 0.01172 0.01172 0.01172 0.01172 0.01172
0.01172 0.01172 0.01172 0.01172 0.01172 0.01172
0.01172 0.01172 0.01172 0.01172 0.01172 0.01172
0.01172 0.01172 0.01172 0.01172 0.01172 0.01172
0.01172 0.01172 0.01172 0.01172 0.01172 0.01172
0.01172 0.01172 0.01172 0.01172 0.01172 0.01172
0.01172 0.01172
outvar1 : prtvol=0, do not print more k-points.
wtk2 0.00195 0.01172 0.01172 0.01172 0.00586 0.01172
0.01172 0.01172 0.01172 0.01172 0.01172 0.01172
0.01172 0.01172 0.01172 0.01172 0.01172 0.01172
0.01172 0.01172 0.01172 0.01172 0.01172 0.01172
0.01172 0.01172 0.01172 0.01172 0.01172 0.00586
0.01172 0.01172 0.01172 0.01172 0.01172 0.01172
0.00391 0.01172 0.01172 0.01172 0.01172 0.01172
0.01172 0.01172 0.01172 0.01172 0.01172 0.01172
0.01172 0.01172
outvar1 : prtvol=0, do not print more k-points.
wtk3 0.00195 0.01172 0.01172 0.01172 0.00586 0.01172
0.01172 0.01172 0.01172 0.01172 0.01172 0.01172
0.01172 0.01172 0.01172 0.01172 0.01172 0.01172
0.01172 0.01172 0.01172 0.01172 0.01172 0.01172
0.01172 0.01172 0.01172 0.01172 0.01172 0.00586
0.01172 0.01172 0.01172 0.01172 0.01172 0.01172
0.00391 0.01172 0.01172 0.01172 0.01172 0.01172
0.01172 0.01172 0.01172 0.01172 0.01172 0.01172
0.01172 0.01172
outvar1 : prtvol=0, do not print more k-points.
wtk4 0.00195 0.01172 0.01172 0.01172 0.00586 0.01172
0.01172 0.01172 0.01172 0.01172 0.01172 0.01172
0.01172 0.01172 0.01172 0.01172 0.01172 0.01172
0.01172 0.01172 0.01172 0.01172 0.01172 0.01172
0.01172 0.01172 0.01172 0.01172 0.01172 0.00586
0.01172 0.01172 0.01172 0.01172 0.01172 0.01172
0.00391 0.01172 0.01172 0.01172 0.01172 0.01172
0.01172 0.01172 0.01172 0.01172 0.01172 0.01172
0.01172 0.01172
outvar1 : prtvol=0, do not print more k-points.
wtk5 0.00195 0.01172 0.01172 0.01172 0.00586 0.01172
0.01172 0.01172 0.01172 0.01172 0.01172 0.01172
0.01172 0.01172 0.01172 0.01172 0.01172 0.01172
0.01172 0.01172 0.01172 0.01172 0.01172 0.01172
0.01172 0.01172 0.01172 0.01172 0.01172 0.00586
0.01172 0.01172 0.01172 0.01172 0.01172 0.01172
0.00391 0.01172 0.01172 0.01172 0.01172 0.01172
0.01172 0.01172 0.01172 0.01172 0.01172 0.01172
0.01172 0.01172
outvar1 : prtvol=0, do not print more k-points.
xangst 1.5728295259E+00 1.5632959556E+00 1.5651589502E+00
-1.5632959556E+00 3.7695979155E+00 6.3160943940E-01
6.3928001510E-01 -1.5728295259E+00 3.7677349209E+00
3.7622055023E+00 6.4667242830E-01 -1.5577665370E+00
-1.5116983124E+00 -1.5172553453E+00 -1.5054563338E+00
1.5172553453E+00 6.9898263151E-01 3.7161372777E+00
3.7098952991E+00 1.5116983124E+00 6.8718361999E-01
6.9042910222E-01 3.7184488284E+00 1.5140098631E+00
xcart 2.9722170593E+00 2.9542012224E+00 2.9577217719E+00
-2.9542012224E+00 7.1235076953E+00 1.1935688641E+00
1.2080641514E+00 -2.9722170593E+00 7.1199871458E+00
7.1095380589E+00 1.2220337878E+00 -2.9437521355E+00
-2.8566958075E+00 -2.8671970778E+00 -2.8449001774E+00
2.8671970778E+00 1.3208857459E+00 7.0224817308E+00
7.0106861008E+00 2.8566958075E+00 1.2985888455E+00
1.3047219181E+00 7.0268499286E+00 2.8610640053E+00
xred 3.5674145455E-01 3.5457909705E-01 3.5500165231E-01
-3.5457909705E-01 8.5500165231E-01 1.4325854545E-01
1.4499834769E-01 -3.5674145455E-01 8.5457909705E-01
8.5332494152E-01 1.4667505848E-01 -3.5332494152E-01
-3.4287597347E-01 -3.4413639234E-01 -3.4146019860E-01
3.4413639234E-01 1.5853980140E-01 8.4287597347E-01
8.4146019860E-01 3.4287597347E-01 1.5586360766E-01
1.5659973197E-01 8.4340026803E-01 3.4340026803E-01
znucl 27.00000 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)= 8.3315718 0.0000000 0.0000000 G(1)= 0.1200254 0.0000000 0.0000000
R(2)= 0.0000000 8.3315718 0.0000000 G(2)= 0.0000000 0.1200254 0.0000000
R(3)= 0.0000000 0.0000000 8.3315718 G(3)= 0.0000000 0.0000000 0.1200254
Unit cell volume ucvol= 5.7833680E+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)= 2.03618
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is ../../Psps_for_tests/27co.Pspnc
- pspatm: opening atomic psp file ../../Psps_for_tests/27co.Pspnc
Troullier-Martins psp for element Co Thu Oct 27 17:35:26 EDT 1994
27.00000 9.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.454 11.034 0 2.3788675 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.253 4.073 1 2.9421245 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 22.786 29.291 1 2.0474975 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.39728307798009 3.19771409486401 7.61271924208667 rchrg,fchrg,qchrg
pspatm: epsatm= 58.48623076
--- l ekb(1:nproj) -->
1 2.051742
2 -9.328214
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
1.38315844E+04 ecore*ucvol (ha*bohr**3)
---------------------------------------------------------------------- ----------
P newkpt: treating 40 bands with npw= 9780 for ikpt= 1
P newkpt: treating 40 bands with npw= 9759 for ikpt= 2
P newkpt: treating 40 bands with npw= 9759 for ikpt= 3
P newkpt: treating 40 bands with npw= 9793 for ikpt= 4
P newkpt: treating 40 bands with npw= 9793 for ikpt= 5
P newkpt: treating 40 bands with npw= 9759 for ikpt= 6
P newkpt: treating 40 bands with npw= 9759 for ikpt= 7
P newkpt: treating 40 bands with npw= 9780 for ikpt= 8
P newkpt: treating 40 bands with npw= 9759 for ikpt= 9
P newkpt: treating 40 bands with npw= 9772 for ikpt= 10
P newkpt: treating 40 bands with npw= 9766 for ikpt= 11
P newkpt: treating 40 bands with npw= 9773 for ikpt= 12
P newkpt: treating 40 bands with npw= 9773 for ikpt= 13
P newkpt: treating 40 bands with npw= 9766 for ikpt= 14
P newkpt: treating 40 bands with npw= 9772 for ikpt= 15
P newkpt: treating 40 bands with npw= 9759 for ikpt= 16
P newkpt: treating 40 bands with npw= 9766 for ikpt= 17
P newkpt: treating 40 bands with npw= 9761 for ikpt= 18
P newkpt: treating 40 bands with npw= 9768 for ikpt= 19
P newkpt: treating 40 bands with npw= 9768 for ikpt= 20
P newkpt: treating 40 bands with npw= 9761 for ikpt= 21
P newkpt: treating 40 bands with npw= 9766 for ikpt= 22
P newkpt: treating 40 bands with npw= 9793 for ikpt= 23
P newkpt: treating 40 bands with npw= 9773 for ikpt= 24
P newkpt: treating 40 bands with npw= 9768 for ikpt= 25
P newkpt: treating 40 bands with npw= 9754 for ikpt= 26
P newkpt: treating 40 bands with npw= 9754 for ikpt= 27
P newkpt: treating 40 bands with npw= 9768 for ikpt= 28
P newkpt: treating 40 bands with npw= 9773 for ikpt= 29
P newkpt: treating 40 bands with npw= 9793 for ikpt= 30
P newkpt: treating 40 bands with npw= 9773 for ikpt= 31
P newkpt: treating 40 bands with npw= 9768 for ikpt= 32
P newkpt: treating 40 bands with npw= 9754 for ikpt= 33
P newkpt: treating 40 bands with npw= 9754 for ikpt= 34
P newkpt: treating 40 bands with npw= 9768 for ikpt= 35
P newkpt: treating 40 bands with npw= 9773 for ikpt= 36
P newkpt: treating 40 bands with npw= 9759 for ikpt= 37
P newkpt: treating 40 bands with npw= 9766 for ikpt= 38
P newkpt: treating 40 bands with npw= 9761 for ikpt= 39
P newkpt: treating 40 bands with npw= 9768 for ikpt= 40
P newkpt: treating 40 bands with npw= 9768 for ikpt= 41
P newkpt: treating 40 bands with npw= 9761 for ikpt= 42
P newkpt: treating 40 bands with npw= 9766 for ikpt= 43
P newkpt: treating 40 bands with npw= 9759 for ikpt= 44
P newkpt: treating 40 bands with npw= 9772 for ikpt= 45
P newkpt: treating 40 bands with npw= 9766 for ikpt= 46
P newkpt: treating 40 bands with npw= 9773 for ikpt= 47
P newkpt: treating 40 bands with npw= 9773 for ikpt= 48
P newkpt: treating 40 bands with npw= 9766 for ikpt= 49
P newkpt: treating 40 bands with npw= 9772 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
setup2: Arith. and geom. avg. npw (full set) are 9766.984 9766.981
====================================================================== ==========
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -139.20757376000 -1.392E+02 1.119E+00 6.956E+04 4.976E-01 4.976E-01
ETOT 2 -143.49481752332 -4.287E+00 1.189E-01 5.184E+04 5.329E-01 1.011E-01
ETOT 3 -150.46075796408 -6.966E+00 5.785E-02 1.408E+04 2.056E-01 1.418E-01
ETOT 4 -153.22569546162 -2.765E+00 2.274E-02 2.952E+03 2.800E-01 1.382E-01
ETOT 5 -143.77154198313 9.454E+00 1.890E-02 7.561E+04 3.405E-01 2.023E-01
ETOT 6 -153.56437484082 -9.793E+00 1.380E-02 2.987E+02 1.835E-01 3.238E-02
ETOT 7 -153.29279423652 2.716E-01 7.573E-03 2.000E+03 9.560E-02 7.677E-02
ETOT 8 -153.48331044810 -1.905E-01 4.187E-03 9.957E+02 1.368E-01 5.999E-02
ETOT 9 -153.31429979399 1.690E-01 1.048E-02 1.875E+03 1.358E-01 7.582E-02
ETOT 10 -153.44288017266 -1.286E-01 2.823E-03 1.275E+03 4.618E-02 7.784E-02
ETOT 11 -145.75356943943 7.689E+00 1.193E-02 6.007E+04 3.781E-01 3.002E-01
ETOT 12 -153.49292784115 -7.739E+00 8.878E-03 6.220E+02 2.941E-01 3.521E-02
ETOT 13 -153.11569130913 3.772E-01 2.541E-03 2.728E+03 7.425E-02 6.810E-02
ETOT 14 -152.84809859097 2.676E-01 1.521E-03 5.661E+03 2.022E-01 1.341E-01
ETOT 15 -152.77809379997 7.000E-02 6.138E-03 4.835E+03 2.492E-01 1.151E-01
ETOT 16 -152.24236176257 5.357E-01 4.544E-03 9.470E+03 1.022E-01 2.032E-01
ETOT 17 -139.67146155904 1.257E+01 3.632E-02 1.125E+05 4.105E-01 2.073E-01
ETOT 18 -152.41315396071 -1.274E+01 3.630E-02 5.737E+03 1.463E-01 7.188E-02
ETOT 19 -146.29376801273 6.119E+00 2.355E-02 4.623E+04 3.747E-01 3.138E-01
ETOT 20 -145.80588670260 4.879E-01 1.917E-02 5.848E+04 5.201E-01 2.064E-01
ETOT 21 -149.00338828440 -3.198E+00 6.491E-02 2.366E+04 3.369E-01 2.713E-01
ETOT 22 -137.53684476412 1.147E+01 5.104E-02 1.134E+05 5.461E-01 5.608E-01
ETOT 23 -137.86720051828 -3.304E-01 1.202E-01 1.379E+05 6.377E-01 1.379E-01
ETOT 24 -147.11405936702 -9.247E+00 1.846E-01 3.350E+04 2.558E-01 2.768E-01
ETOT 25 -129.74576481481 1.737E+01 9.348E-02 1.670E+05 7.716E-01 5.997E-01
ETOT 26 -137.27573067545 -7.530E+00 1.171E-01 1.460E+05 6.310E-01 1.589E-01
ETOT 27 -146.25951821710 -8.984E+00 2.564E-01 3.943E+04 3.058E-01 3.184E-01
ETOT 28 -128.68971283648 1.757E+01 1.098E-01 1.752E+05 8.333E-01 6.447E-01
ETOT 29 -136.57972603645 -7.890E+00 1.360E-01 1.559E+05 6.724E-01 1.684E-01
ETOT 30 -146.28366576991 -9.704E+00 4.187E-01 3.927E+04 3.133E-01 3.255E-01
ETOT 31 -128.54253358793 1.774E+01 1.119E-01 1.748E+05 8.673E-01 6.493E-01
ETOT 32 -136.50168855547 -7.959E+00 1.264E-01 1.566E+05 6.615E-01 1.692E-01
ETOT 33 -146.25886219407 -9.757E+00 3.865E-01 3.948E+04 3.148E-01 3.237E-01
ETOT 34 -128.57713095143 1.768E+01 1.120E-01 1.744E+05 8.662E-01 6.502E-01
ETOT 35 -136.44752506938 -7.870E+00 1.263E-01 1.573E+05 6.665E-01 1.701E-01
ETOT 36 -146.26274771308 -9.815E+00 5.750E-01 3.943E+04 3.175E-01 3.269E-01
ETOT 37 -128.65542067762 1.761E+01 1.112E-01 1.738E+05 8.762E-01 6.533E-01
ETOT 38 -136.44097840984 -7.786E+00 1.257E-01 1.573E+05 6.637E-01 1.699E-01
ETOT 39 -146.26673079905 -9.826E+00 3.643E-01 3.938E+04 3.161E-01 3.241E-01
ETOT 40 -128.73627298603 1.753E+01 1.111E-01 1.732E+05 8.715E-01 6.482E-01
ETOT 41 -136.43447337304 -7.698E+00 1.327E-01 1.574E+05 6.568E-01 1.696E-01
ETOT 42 -146.27541629128 -9.841E+00 4.350E-01 3.931E+04 3.208E-01 3.293E-01
ETOT 43 -128.81149962166 1.746E+01 1.106E-01 1.726E+05 8.795E-01 6.517E-01
ETOT 44 -136.43819102301 -7.627E+00 1.252E-01 1.573E+05 6.605E-01 1.694E-01
ETOT 45 -146.28344587321 -9.845E+00 3.820E-01 3.925E+04 3.162E-01 3.240E-01
ETOT 46 -128.86214023215 1.742E+01 1.098E-01 1.723E+05 8.772E-01 6.496E-01
ETOT 47 -136.43976447533 -7.578E+00 1.369E-01 1.573E+05 6.571E-01 1.692E-01
ETOT 48 -146.29108309934 -9.851E+00 3.875E-01 3.920E+04 3.177E-01 3.256E-01
ETOT 49 -128.90858141984 1.738E+01 1.102E-01 1.720E+05 8.813E-01 6.513E-01
ETOT 50 -136.44611772841 -7.538E+00 1.307E-01 1.572E+05 6.593E-01 1.692E-01
ETOT 51 -146.29272356363 -9.847E+00 3.678E-01 3.918E+04 3.179E-01 3.256E-01
ETOT 52 -128.92986353618 1.736E+01 1.098E-01 1.718E+05 8.794E-01 6.495E-01
ETOT 53 -136.44306347504 -7.513E+00 1.336E-01 1.573E+05 6.560E-01 1.692E-01
ETOT 54 -146.29209206043 -9.849E+00 4.120E-01 3.917E+04 3.183E-01 3.261E-01
ETOT 55 -128.93811119469 1.735E+01 1.107E-01 1.717E+05 8.806E-01 6.511E-01
ETOT 56 -136.44517412963 -7.507E+00 1.240E-01 1.572E+05 6.597E-01 1.693E-01
ETOT 57 -146.29269218697 -9.848E+00 4.661E-01 3.917E+04 3.208E-01 3.288E-01
ETOT 58 -128.95617149360 1.734E+01 1.106E-01 1.716E+05 8.800E-01 6.487E-01
ETOT 59 -136.44302417997 -7.487E+00 1.465E-01 1.573E+05 6.548E-01 1.692E-01
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ETOT 63 -146.29784957738 -9.853E+00 3.399E-01 3.913E+04 3.206E-01 3.284E-01
ETOT 64 -129.00145106005 1.730E+01 1.095E-01 1.713E+05 8.837E-01 6.505E-01
ETOT 65 -136.44517481071 -7.444E+00 1.255E-01 1.572E+05 6.571E-01 1.689E-01
ETOT 66 -146.29967634548 -9.855E+00 4.408E-01 3.911E+04 3.200E-01 3.278E-01
ETOT 67 -128.98862714898 1.731E+01 1.097E-01 1.714E+05 8.800E-01 6.478E-01
ETOT 68 -136.44875880373 -7.460E+00 1.330E-01 1.572E+05 6.547E-01 1.692E-01
ETOT 69 -146.29780229279 -9.849E+00 3.481E-01 3.912E+04 3.211E-01 3.291E-01
ETOT 70 -129.01766718484 1.728E+01 1.096E-01 1.712E+05 8.838E-01 6.505E-01
ETOT 71 -136.44369611030 -7.426E+00 1.246E-01 1.572E+05 6.568E-01 1.690E-01
ETOT 72 -146.30087385683 -9.857E+00 4.147E-01 3.910E+04 3.203E-01 3.278E-01
ETOT 73 -129.00261655644 1.730E+01 1.087E-01 1.713E+05 8.805E-01 6.482E-01
ETOT 74 -136.44920445464 -7.447E+00 1.290E-01 1.572E+05 6.542E-01 1.692E-01
ETOT 75 -146.29897082231 -9.850E+00 3.175E-01 3.911E+04 3.197E-01 3.275E-01
ETOT 76 -129.01355206246 1.729E+01 1.097E-01 1.712E+05 8.812E-01 6.494E-01
ETOT 77 -136.44573137709 -7.432E+00 1.244E-01 1.572E+05 6.562E-01 1.690E-01
ETOT 78 -146.29893546206 -9.853E+00 4.257E-01 3.911E+04 3.195E-01 3.271E-01
ETOT 79 -129.00679498558 1.729E+01 1.094E-01 1.713E+05 8.823E-01 6.498E-01
ETOT 80 -136.44777974069 -7.441E+00 1.292E-01 1.572E+05 6.555E-01 1.693E-01
ETOT 81 -146.29809240174 -9.850E+00 3.230E-01 3.911E+04 3.182E-01 3.261E-01
ETOT 82 -129.01555002133 1.728E+01 1.093E-01 1.712E+05 8.804E-01 6.480E-01
ETOT 83 -136.44620931618 -7.431E+00 1.272E-01 1.572E+05 6.529E-01 1.688E-01
ETOT 84 -146.29931302568 -9.853E+00 4.141E-01 3.911E+04 3.221E-01 3.297E-01
ETOT 85 -129.01719644318 1.728E+01 1.107E-01 1.712E+05 8.830E-01 6.503E-01
ETOT 86 -136.44657160358 -7.429E+00 1.350E-01 1.572E+05 6.564E-01 1.693E-01
ETOT 87 -146.29866029276 -9.852E+00 4.427E-01 3.910E+04 3.172E-01 3.252E-01
ETOT 88 -129.03367504221 1.726E+01 1.097E-01 1.711E+05 8.819E-01 6.500E-01
ETOT 89 -136.44628187791 -7.413E+00 1.287E-01 1.572E+05 6.560E-01 1.688E-01
ETOT 90 -146.30049993163 -9.854E+00 3.683E-01 3.909E+04 3.223E-01 3.295E-01
ETOT 91 -129.01430822207 1.729E+01 1.102E-01 1.712E+05 8.824E-01 6.494E-01
ETOT 92 -136.44937727658 -7.435E+00 1.255E-01 1.572E+05 6.545E-01 1.693E-01
ETOT 93 -146.29821938327 -9.849E+00 4.683E-01 3.911E+04 3.212E-01 3.291E-01
ETOT 94 -129.03198121207 1.727E+01 1.094E-01 1.711E+05 8.831E-01 6.504E-01
ETOT 95 -136.44734725035 -7.415E+00 1.379E-01 1.572E+05 6.561E-01 1.689E-01
ETOT 96 -146.30016996199 -9.853E+00 4.141E-01 3.909E+04 3.211E-01 3.289E-01
ETOT 97 -129.02196820908 1.728E+01 1.098E-01 1.712E+05 8.830E-01 6.494E-01
ETOT 98 -136.45005927959 -7.428E+00 1.243E-01 1.572E+05 6.563E-01 1.692E-01
ETOT 99 -146.29827695240 -9.848E+00 4.608E-01 3.911E+04 3.204E-01 3.280E-01
ETOT100 -129.03320767850 1.727E+01 1.093E-01 1.711E+05 8.814E-01 6.493E-01
ETOT101 -136.44612062963 -7.413E+00 1.289E-01 1.572E+05 6.552E-01 1.689E-01
ETOT102 -146.30193647574 -9.856E+00 3.645E-01 3.908E+04 3.217E-01 3.291E-01
ETOT103 -129.03132755691 1.727E+01 1.091E-01 1.711E+05 8.804E-01 6.480E-01
ETOT104 -136.45487637044 -7.424E+00 1.282E-01 1.571E+05 6.533E-01 1.692E-01
ETOT105 -146.29958518913 -9.845E+00 4.273E-01 3.909E+04 3.209E-01 3.287E-01
ETOT106 -129.03611788462 1.726E+01 1.093E-01 1.710E+05 8.819E-01 6.489E-01
ETOT107 -136.44585162739 -7.410E+00 1.374E-01 1.572E+05 6.545E-01 1.690E-01
ETOT108 -146.30121806021 -9.855E+00 3.659E-01 3.909E+04 3.209E-01 3.286E-01
ETOT109 -129.03192341164 1.727E+01 1.095E-01 1.711E+05 8.827E-01 6.482E-01
ETOT110 -136.45108380433 -7.419E+00 1.266E-01 1.572E+05 6.540E-01 1.692E-01
ETOT111 -146.29859591051 -9.848E+00 3.146E-01 3.910E+04 3.236E-01 3.311E-01
ETOT112 -129.04001848098 1.726E+01 1.095E-01 1.710E+05 8.819E-01 6.497E-01
ETOT113 -136.44832973849 -7.408E+00 1.259E-01 1.572E+05 6.553E-01 1.691E-01
ETOT114 -146.30425519720 -9.856E+00 4.656E-01 3.908E+04 3.163E-01 3.240E-01
ETOT115 -129.03487608486 1.727E+01 1.094E-01 1.711E+05 8.807E-01 6.494E-01
ETOT116 -136.45330641695 -7.418E+00 1.362E-01 1.571E+05 6.562E-01 1.691E-01
ETOT117 -146.30041957494 -9.847E+00 4.653E-01 3.909E+04 3.252E-01 3.327E-01
ETOT118 -129.04247337149 1.726E+01 1.092E-01 1.710E+05 8.826E-01 6.486E-01
ETOT119 -136.44723546794 -7.405E+00 1.270E-01 1.572E+05 6.529E-01 1.690E-01
ETOT120 -146.30409722415 -9.857E+00 4.397E-01 3.907E+04 3.189E-01 3.267E-01
ETOT121 -129.04343748262 1.726E+01 1.092E-01 1.710E+05 8.833E-01 6.492E-01
ETOT122 -136.45374384980 -7.410E+00 1.256E-01 1.571E+05 6.550E-01 1.691E-01
ETOT123 -146.30059523496 -9.847E+00 3.784E-01 3.909E+04 3.232E-01 3.306E-01
ETOT124 -129.03358311055 1.727E+01 1.092E-01 1.711E+05 8.817E-01 6.487E-01
ETOT125 -136.44672784748 -7.413E+00 1.244E-01 1.572E+05 6.546E-01 1.691E-01
ETOT126 -146.30176526942 -9.855E+00 3.771E-01 3.909E+04 3.188E-01 3.265E-01
ETOT127 -129.04353489319 1.726E+01 1.104E-01 1.710E+05 8.817E-01 6.490E-01
ETOT128 -136.45212109256 -7.409E+00 1.290E-01 1.571E+05 6.553E-01 1.691E-01
ETOT129 -146.30197994119 -9.850E+00 3.931E-01 3.908E+04 3.229E-01 3.304E-01
ETOT130 -129.04330748974 1.726E+01 1.100E-01 1.710E+05 8.805E-01 6.482E-01
ETOT131 -136.44855157185 -7.405E+00 1.269E-01 1.572E+05 6.536E-01 1.689E-01
ETOT132 -146.30343849244 -9.855E+00 4.056E-01 3.907E+04 3.197E-01 3.273E-01
ETOT133 -129.04284155711 1.726E+01 1.097E-01 1.710E+05 8.835E-01 6.493E-01
ETOT134 -136.45137992086 -7.409E+00 1.248E-01 1.571E+05 6.563E-01 1.693E-01
ETOT135 -146.29957510454 -9.848E+00 3.799E-01 3.910E+04 3.216E-01 3.291E-01
ETOT136 -129.03101795760 1.727E+01 1.097E-01 1.711E+05 8.807E-01 6.488E-01
ETOT137 -136.44993023020 -7.419E+00 1.253E-01 1.572E+05 6.535E-01 1.687E-01
- diverged Etot, ghada ameereh, 05/30/2007
- Re: [abinit-forum] diverged Etot, Anglade Pierre-Matthieu, 05/31/2007
- <Possible follow-up(s)>
- Re:Re:diverged Etot, ghada ameereh, 05/31/2007
- Re: [abinit-forum] Re:Re:diverged Etot, Anglade Pierre-Matthieu, 05/31/2007
- Re: [abinit-forum] Re:Re:diverged Etot, Xavier Gonze, 05/31/2007
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