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Re: [abinit-forum] problems with abinip parallel run


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  • From: Alessandro Fortunelli <fortunelli@ipcf.cnr.it>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] problems with abinip parallel run
  • Date: Fri, 29 Aug 2008 18:45:18 +0200

Hi Pierre-Matthieu,

------------------------------------------------------------------------------

>Which command are you using to run abinip ?

mpich2-ifort/bin/mpiexec -machinefile ./mynodes -np 2
abinitbin-5.4.4/opt/abinip < input >& log

file mynodes: a single line:
growth1:2

file input:
tM.in
tM.out
abi
abo
tmp
abinit-5.4.4/tests/Psps_for_tests/14si.pspnc

------------------------------------------------------------------------------

>Is your case suitable for a parallel run ?

It should be: it is the tM.in case of the sample tests from the abinit source.

------------------------------------------------------------------------------

>Do you get any message in your log or output file related to this problem ?

Well, as you can see from the attached log and output files, there are
indications that the system is using only one cpu (e.g., only node 0 is
mentioned), but I cannot understand why.

------------------------------------------------------------------------------

I followed the run through top command for the 2' something of the run, and
I always saw ONLY ONE abinip running. The cpu time was identical with abinis.

Thank you very much in advance for all the help you can provide.

Kind regards, Alessandro





At 16.39 27/08/2008 +0200, you wrote:
>Hi,
>
>Which command are you using to run abinip ? Do you get any message in
>your log or output file related to this problem ? Is your case
>suitable for a parallel run ?
>
>regards
>
>PMA
>
>On Wed, Aug 27, 2008 at 4:13 PM, <fortunelli@ipcf.cnr.it> wrote:
>>
>> Dear all,
>>
>> I downloaded abinip from the site:
>>
>> http://www.abinit.org/package/
>>
>> as a package containing both sequential and parallel binaries of 5.4.4 for
>> Linux - Opteron - IFC.
>>
>> I ran the binaries for both abinis and abinip. They give sensible and
identical
>> results. However, what happens is that the parallel version abinip runs
ON ONLY
>> ONE CPU even though I request 2 or more CPUs, so that its final
performances
>> are of course exactly coincident with the serial version.
>>
>> Can anybody help ?
>>
>> I use an AMD Opteron 2.0 GHz dual core (and a cluster of similar machines)
>> OS: Suse 9.0
>> compiler: Intel 10.015
>> parallelism: mpich2.1.07 compiled with the above mentioned ifort
>>
>> Thank you for your help,
>>
>> Alessandro Fortunelli
>>
>> Istituto per i Processi Chimico-Fisici (IPCF) del CNR
>> via Giovanni Moruzzi 1 - 56124 Pisa (PI) - Italy
>> e-mail: fortunelli at ipcf.cnr.it
>> web page: http://h2.ipcf.cnr.it/alex/af.html
>>
>
>
>
>--
>Pierre-Matthieu Anglade
>

Attachment: log
Description: Binary data


.Version 5.4.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_intel computer)

.Copyright (C) 1998-2007 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).

ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see
~abinit/doc/developers/contributors.txt .
Please read ~abinit/doc/users/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .

.Starting date : Fri 29 Aug 2008.

- input file -> /global/tmp/fortunelli/pseudopotential/pabinis/tM.in
- output file -> /global/tmp/fortunelli/pseudopotential/pabinis/tM.out
- root for input files ->
/global/tmp/fortunelli/pseudopotential/pabinis/abi
- root for output files ->
/global/tmp/fortunelli/pseudopotential/pabinis/abo


DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 5 xclevel =
1
lmnmax = 2 lnmax = 2 mband = 5 mffmem =
1
P mgfft = 18 mkmem = 10 mpssoang= 3 mpw =
194
mqgrid = 3001 natom = 2 nfft = 5832 nkpt =
10
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 24 n1xccc = 2501 ntypat = 1 occopt =
1
================================================================================
P This job should need less than 2.133 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.150 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================


DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 xclevel =
1
lmnmax = 2 lnmax = 2 mband = 9 mffmem =
1
P mgfft = 18 mkmem = 19 mpssoang= 3 mpw =
200
mqgrid = 3001 natom = 2 nfft = 5832 nkpt =
19
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 24 n1xccc = 2501 ntypat = 1 occopt =
1
================================================================================
P This job should need less than 2.106 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.524 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================


DATASET 3 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 5 xclevel =
1
lmnmax = 2 lnmax = 2 mband = 18 mffmem =
1
P mgfft = 18 mkmem = 10 mpssoang= 3 mpw =
194
mqgrid = 3001 natom = 2 nfft = 5832 nkpt =
10
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 24 n1xccc = 2501 ntypat = 1 occopt =
1
================================================================================
P This job should need less than 2.547 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.535 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================


DATASET 4 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 5 xclevel =
1
lmnmax = 2 lnmax = 2 mband = 18 mffmem =
1
P mgfft = 18 mkmem = 10 mpssoang= 3 mpw =
194
mqgrid = 3001 natom = 2 nfft = 5832 nkpt =
10
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 24 n1xccc = 2501 ntypat = 1 occopt =
1
================================================================================
P This job should need less than 2.547 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.535 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================

-outvars: echo values of preprocessed input variables --------
acell 1.0261212859E+01 1.0261212859E+01 1.0261212859E+01 Bohr
amu 2.80855000E+01
bdgw4 4 5
diemac 1.20000000E+01
ecut 6.00000000E+00 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 0.00000000E+00 Hartree
ecuteps3 4.00000000E+00 Hartree
ecuteps4 0.00000000E+00 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2 0.00000000E+00 Hartree
ecutsigx3 0.00000000E+00 Hartree
ecutsigx4 3.00000000E+00 Hartree
ecutwfn1 0.00000000E+00 Hartree
ecutwfn2 0.00000000E+00 Hartree
ecutwfn3 2.00000000E+00 Hartree
ecutwfn4 2.00000000E+00 Hartree
getden1 0
getden2 -1
getden3 0
getden4 0
getscr1 0
getscr2 0
getscr3 0
getscr4 -1
getkss1 0
getkss2 0
getkss3 -1
getkss4 -2
inclvkb1 1
inclvkb2 1
inclvkb3 0
inclvkb4 1
iscf1 5
iscf2 -2
iscf3 5
iscf4 5
istwfk2 0 0 0 0 0 0 0 0 0 0
0 0 0 1 0 0 0 1 1
jdtset 1 2 3 4
kpt1 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kpt2 -1.25000000E-01 -1.25000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -2.50000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 2.50000000E-01
-1.25000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 1.25000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt3 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
kpt4 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
kptgw4 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlen1 4.10448514E+01
kptrlen2 4.10448514E+01
kptrlen3 2.90230928E+01
kptrlen4 2.90230928E+01
kptopt 1
kptrlatt1 4 -4 4 -4 4 4 -4 -4 4
kptrlatt2 4 -4 4 -4 4 4 -4 -4 4
kptrlatt3 4 0 0 0 4 0 0 0 4
kptrlatt4 4 0 0 0 4 0 0 0 4
P mkmem1 10
P mkmem2 19
P mkmem3 10
P mkmem4 10
natom 2
nband1 5
nband2 9
nband3 18
nband4 18
nbdbuf1 0
nbdbuf2 2
nbdbuf3 0
nbdbuf4 0
ndtset 4
ngfft 18 18 18
nkptgw1 0
nkptgw2 0
nkptgw3 0
nkptgw4 1
nkpt1 10
nkpt2 19
nkpt3 10
nkpt4 10
nstep 100
nsym 24
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000
occ3 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 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 0
optdriver3 3
optdriver4 4
ppmfrq1 0.00000000E+00 Hartree
ppmfrq2 0.00000000E+00 Hartree
ppmfrq3 6.13713720E-01 Hartree
ppmfrq4 0.00000000E+00 Hartree
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk1 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk2 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk3 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk4 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 227
symmorphi 0
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
tolwfr 1.00000000E-10
typat 1 1
wtk1 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
wtk2 0.02344 0.09375 0.02344 0.09375 0.09375 0.09375
0.09375 0.02344 0.09375 0.09375 0.04688 0.04688
0.04688 0.01172 0.04688 0.02344 0.03125 0.01563
0.00391
wtk3 0.03125 0.09375 0.09375 0.09375 0.09375 0.18750
0.18750 0.09375 0.03125 0.09375
wtk4 0.03125 0.09375 0.09375 0.09375 0.09375 0.18750
0.18750 0.09375 0.03125 0.09375
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3575000000E+00 1.3575000000E+00 1.3575000000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5653032147E+00 2.5653032147E+00 2.5653032147E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000

================================================================================

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.

================================================================================
== DATASET 1
==================================================================

Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 0.0000000 5.1306064 5.1306064 G(1)= -0.0974544 0.0974544
0.0974544
R(2)= 5.1306064 0.0000000 5.1306064 G(2)= 0.0974544 -0.0974544
0.0974544
R(3)= 5.1306064 5.1306064 0.0000000 G(3)= 0.0974544 0.0974544
-0.0974544
Unit cell volume ucvol= 2.7010716E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 6.000 => boxcut(ratio)= 2.25675

getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.639412 Hartrees makes boxcut=2


--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is
/global/tmp/fortunelli/pseudopotential/abinit-5.4.4/tests/Psps_for_tests/14si.pspnc
- pspatm: opening atomic psp file
/global/tmp/fortunelli/pseudopotential/abinit-5.4.4/tests/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

2.29419171E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------

P newkpt: treating 5 bands with npw= 187 for ikpt= 1 by node 0
P newkpt: treating 5 bands with npw= 188 for ikpt= 2 by node 0
P newkpt: treating 5 bands with npw= 189 for ikpt= 3 by node 0
P newkpt: treating 5 bands with npw= 189 for ikpt= 4 by node 0
P newkpt: treating 5 bands with npw= 189 for ikpt= 5 by node 0
P newkpt: treating 5 bands with npw= 186 for ikpt= 6 by node 0
P newkpt: treating 5 bands with npw= 194 for ikpt= 7 by node 0
P newkpt: treating 5 bands with npw= 193 for ikpt= 8 by node 0
P newkpt: treating 5 bands with npw= 172 for ikpt= 9 by node 0
P newkpt: treating 5 bands with npw= 189 for ikpt= 10 by node 0

setup2: Arith. and geom. avg. npw (full set) are 189.125 189.082

================================================================================

iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -8.8606328385296 -8.861E+00 9.815E-03 3.996E+00 0.000E+00
0.000E+00
ETOT 2 -8.8653777516336 -4.745E-03 1.733E-04 1.102E-01 6.560E-30
6.560E-30
ETOT 3 -8.8654364672595 -5.872E-05 8.310E-05 3.156E-02 3.280E-30
3.280E-30
ETOT 4 -8.8654510800154 -1.461E-05 1.205E-06 3.330E-03 2.050E-30
2.050E-30
ETOT 5 -8.8654526473445 -1.567E-06 7.786E-07 2.972E-04 2.050E-30
0.000E+00
ETOT 6 -8.8654526814783 -3.413E-08 8.969E-09 1.564E-04 1.538E-31
1.538E-31
ETOT 7 -8.8654527989044 -1.174E-07 1.190E-08 1.621E-05 1.538E-31
0.000E+00
ETOT 8 -8.8654528186202 -1.972E-08 4.384E-10 1.390E-08 0.000E+00
0.000E+00
ETOT 9 -8.8654528186218 -1.622E-12 5.044E-11 1.386E-09 0.000E+00
0.000E+00

At SCF step 9 max residual= 5.04E-11 < tolwfr= 1.00E-10 =>converged.

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17502461E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.17502461E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.17502461E-04 sigma(2 1)= 0.00000000E+00

================================================================================

----iterations are completed or convergence reached----

Mean square residual over all n,k,spin= 9.5150E-12; max= 5.0441E-11
-0.1250 -0.2500 0.0000 1 2.43183E-11 kpt; spin; max resid(k); each
band:
5.88E-13 5.54E-13 2.43E-11 7.23E-13 1.17E-11
-0.1250 0.5000 0.0000 1 1.86916E-11 kpt; spin; max resid(k); each
band:
4.61E-13 6.70E-13 8.01E-13 1.68E-11 1.87E-11
-0.2500 -0.3750 0.0000 1 1.38881E-11 kpt; spin; max resid(k); each
band:
6.89E-13 3.09E-13 1.39E-11 9.34E-12 6.07E-12
-0.1250 -0.3750 0.1250 1 4.42707E-11 kpt; spin; max resid(k); each
band:
5.52E-13 4.69E-13 1.38E-11 1.62E-11 4.43E-11
-0.1250 0.2500 0.0000 1 5.04412E-11 kpt; spin; max resid(k); each
band:
6.11E-13 5.02E-13 3.17E-12 5.04E-11 5.14E-12
-0.2500 0.3750 0.0000 1 1.03671E-11 kpt; spin; max resid(k); each
band:
4.03E-13 4.90E-13 1.28E-12 1.04E-11 2.25E-12
-0.3750 0.5000 0.0000 1 1.47861E-11 kpt; spin; max resid(k); each
band:
4.93E-13 3.56E-13 1.48E-11 7.78E-12 1.36E-11
-0.2500 0.5000 0.1250 1 1.31269E-11 kpt; spin; max resid(k); each
band:
3.84E-13 3.68E-13 1.31E-11 1.02E-11 4.63E-12
-0.1250 0.0000 0.0000 1 4.99430E-11 kpt; spin; max resid(k); each
band:
5.82E-13 6.08E-13 1.59E-11 1.59E-11 4.99E-11
-0.3750 0.0000 0.0000 1 3.46710E-11 kpt; spin; max resid(k); each
band:
5.35E-13 6.09E-13 3.47E-11 3.47E-11 1.01E-12
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000

cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.35750000000000 1.35750000000000 1.35750000000000

cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00
h/b

cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00
e/A
length scales= 10.261212858715 10.261212858715 10.261212858715 bohr
= 5.430000000000 5.430000000000 5.430000000000 angstroms
prteigrs : about to open file
/global/tmp/fortunelli/pseudopotential/pabinis/abo_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.20291 Average Vxc (hartree)=
-0.35278
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 5, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced
coord)
-0.20007 0.09401 0.16409 0.16698 0.29069
kpt# 2, nband= 5, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced
coord)
-0.13780 -0.03640 0.12821 0.15495 0.29142
kpt# 3, nband= 5, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced
coord)
-0.16126 0.03110 0.11366 0.13090 0.26102
kpt# 4, nband= 5, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced
coord)
-0.14554 -0.00242 0.08945 0.14125 0.31742
kpt# 5, nband= 5, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced
coord)
-0.18123 0.04211 0.12706 0.18446 0.30992
kpt# 6, nband= 5, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced
coord)
-0.11912 -0.03190 0.06446 0.14296 0.27906
kpt# 7, nband= 5, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced
coord)
-0.10609 -0.03825 0.08502 0.11326 0.24370
kpt# 8, nband= 5, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced
coord)
-0.09950 -0.04212 0.06174 0.10275 0.29920
kpt# 9, nband= 5, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced
coord)
-0.21954 0.15422 0.20291 0.20291 0.30299
kpt# 10, nband= 5, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced
coord)
-0.16457 -0.00688 0.17278 0.17278 0.27028

,Min el dens= 3.3996E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
, next min= 3.5313E-03 el/bohr^3 at reduced coord. 0.7778 0.7222 0.7222
,Max el dens= 8.5385E-02 el/bohr^3 at reduced coord. 0.1111 0.1111 0.6667
, next max= 8.5385E-02 el/bohr^3 at reduced coord. 0.1111 0.6667 0.1111

--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :

Kinetic energy = 2.99001939070697E+00
Hartree energy = 5.41339247520114E-01
XC energy = -3.53078398090372E+00
Ewald energy = -8.39947186487477E+00
PspCore energy = 8.49363527651647E-02
Loc. psp. energy= -2.47681282600806E+00
NL psp energy= 1.92532086217252E+00
>>>>>>>>> Etotal= -8.86545281862179E+00

Other information on the energy :
Total energy(eV)= -2.41241245414126E+02 ; Band energy (Ha)=
2.0885701891E-01
--------------------------------------------------------------------------------

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17502461E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.17502461E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.17502461E-04 sigma(2 1)= 0.00000000E+00

-Cartesian components of stress tensor (GPa) [Pressure= -3.4570E+00
GPa]
- sigma(1 1)= 3.45704131E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.45704131E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.45704131E+00 sigma(2 1)= 0.00000000E+00

================================================================================
== DATASET 2
==================================================================

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)= 0.0000000 5.1306064 5.1306064 G(1)= -0.0974544 0.0974544
0.0974544
R(2)= 5.1306064 0.0000000 5.1306064 G(2)= 0.0974544 -0.0974544
0.0974544
R(3)= 5.1306064 5.1306064 0.0000000 G(3)= 0.0974544 0.0974544
-0.0974544
Unit cell volume ucvol= 2.7010716E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 6.000 => boxcut(ratio)= 2.25675

getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.639412 Hartrees makes boxcut=2

--------------------------------------------------------------------------------

P newkpt: treating 9 bands with npw= 173 for ikpt= 1 by node 0
P newkpt: treating 9 bands with npw= 188 for ikpt= 2 by node 0
P newkpt: treating 9 bands with npw= 178 for ikpt= 3 by node 0
P newkpt: treating 9 bands with npw= 192 for ikpt= 4 by node 0
P newkpt: treating 9 bands with npw= 185 for ikpt= 5 by node 0
P newkpt: treating 9 bands with npw= 188 for ikpt= 6 by node 0
P newkpt: treating 9 bands with npw= 194 for ikpt= 7 by node 0
P newkpt: treating 9 bands with npw= 194 for ikpt= 8 by node 0
P newkpt: treating 9 bands with npw= 197 for ikpt= 9 by node 0
P newkpt: treating 9 bands with npw= 193 for ikpt= 10 by node 0
P newkpt: treating 9 bands with npw= 178 for ikpt= 11 by node 0
P newkpt: treating 9 bands with npw= 192 for ikpt= 12 by node 0
P newkpt: treating 9 bands with npw= 186 for ikpt= 13 by node 0
P newkpt: treating 9 bands with npw= 190 for ikpt= 14 by node 0
P newkpt: treating 9 bands with npw= 192 for ikpt= 15 by node 0
P newkpt: treating 9 bands with npw= 200 for ikpt= 16 by node 0
P newkpt: treating 9 bands with npw= 187 for ikpt= 17 by node 0
P newkpt: treating 9 bands with npw= 180 for ikpt= 18 by node 0
P newkpt: treating 9 bands with npw= 181 for ikpt= 19 by node 0


================================================================================
prteigrs : about to open file
/global/tmp/fortunelli/pseudopotential/pabinis/abo_DS2_EIG
Non-SCF case, kpt 1 ( -0.12500 -0.12500 0.00000), residuals and
eigenvalues=
1.38E-11 1.24E-11 9.52E-12 2.31E-11 1.13E-11 1.45E-11 5.93E-11
3.71E-11
1.65E-09
-2.1706E-01 1.6439E-01 1.8335E-01 1.8335E-01 2.8602E-01 3.4977E-01
3.4977E-01 3.6770E-01 4.5723E-01
prteigrs : nnsclo,ikpt= 100 1 max resid (incl. the buffer)= 1.64528E-09
Non-SCF case, kpt 2 ( -0.12500 -0.37500 0.00000), residuals and
eigenvalues=
9.94E-12 7.64E-11 9.22E-11 7.35E-11 2.14E-11 8.61E-11 6.12E-11
2.04E-10
1.41E-05
-1.6988E-01 1.7775E-02 1.4477E-01 1.5406E-01 2.9367E-01 3.4534E-01
3.7851E-01 4.1394E-01 5.5391E-01
prteigrs : nnsclo,ikpt= 100 2 max resid (incl. the buffer)= 1.41421E-05
Non-SCF case, kpt 3 ( -0.25000 -0.25000 0.00000), residuals and
eigenvalues=
2.51E-11 4.49E-11 7.46E-11 9.93E-11 4.24E-11 8.76E-12 8.26E-11
6.15E-09
9.33E-07
-1.8729E-01 8.4226E-02 1.4279E-01 1.4279E-01 2.5293E-01 3.2688E-01
4.2551E-01 4.2551E-01 5.0296E-01
prteigrs : nnsclo,ikpt= 100 3 max resid (incl. the buffer)= 9.33037E-07
Non-SCF case, kpt 4 ( -0.12500 -0.25000 0.12500), residuals and
eigenvalues=
3.35E-11 9.26E-11 3.15E-11 2.22E-11 1.93E-11 2.09E-11 2.05E-11
2.21E-10
2.17E-08
-1.7850E-01 5.4845E-02 1.1194E-01 1.6001E-01 3.0185E-01 3.5339E-01
3.6763E-01 4.1496E-01 5.0132E-01
prteigrs : nnsclo,ikpt= 100 4 max resid (incl. the buffer)= 2.16689E-08
Non-SCF case, kpt 5 ( -0.12500 0.37500 0.00000), residuals and
eigenvalues=
5.41E-11 1.05E-11 1.39E-11 7.81E-11 5.74E-11 6.21E-11 8.04E-11
2.35E-05
3.85E-05
-1.4683E-01 -2.2639E-02 1.2151E-01 1.6605E-01 2.9721E-01 3.4586E-01
3.5646E-01 4.9917E-01 5.1623E-01
prteigrs : nnsclo,ikpt= 100 5 max resid (incl. the buffer)= 3.85181E-05
Non-SCF case, kpt 6 ( -0.25000 0.50000 0.00000), residuals and
eigenvalues=
2.71E-11 3.61E-11 9.27E-12 2.16E-11 1.76E-11 5.79E-11 6.19E-11
2.45E-10
9.70E-05
-1.2691E-01 -2.2207E-02 8.1500E-02 1.3107E-01 2.6708E-01 3.7598E-01
4.2131E-01 4.3223E-01 5.8481E-01
prteigrs : nnsclo,ikpt= 100 6 max resid (incl. the buffer)= 9.70062E-05
Non-SCF case, kpt 7 ( -0.12500 0.50000 0.12500), residuals and
eigenvalues=
3.25E-11 1.81E-11 1.19E-11 3.13E-11 1.26E-11 3.11E-11 2.83E-11
3.90E-11
2.45E-11
-1.2134E-01 -3.7587E-02 8.4692E-02 1.3263E-01 3.2373E-01 3.2757E-01
4.3019E-01 4.7530E-01 4.8230E-01
Non-SCF case, kpt 8 ( -0.37500 -0.37500 0.00000), residuals and
eigenvalues=
6.77E-12 1.15E-11 1.14E-11 4.80E-11 1.27E-11 8.54E-11 7.23E-11
7.44E-11
1.99E-05
-1.3917E-01 1.5515E-03 1.1611E-01 1.1611E-01 2.3312E-01 2.6786E-01
5.0783E-01 5.0783E-01 5.9661E-01
prteigrs : nnsclo,ikpt= 100 8 max resid (incl. the buffer)= 1.99456E-05
Non-SCF case, kpt 9 ( -0.25000 -0.37500 0.12500), residuals and
eigenvalues=
5.59E-11 9.55E-12 2.99E-11 3.95E-11 3.52E-11 7.28E-11 3.19E-11
4.29E-10
2.95E-08
-1.3199E-01 -6.6117E-03 8.7767E-02 1.1026E-01 2.8273E-01 3.0883E-01
4.2357E-01 5.0599E-01 5.8849E-01
prteigrs : nnsclo,ikpt= 100 9 max resid (incl. the buffer)= 2.95239E-08
Non-SCF case, kpt 10 ( -0.12500 -0.37500 0.25000), residuals and
eigenvalues=
8.84E-12 3.10E-11 2.50E-11 3.97E-11 6.24E-12 3.93E-11 7.29E-11
1.09E-09
2.14E-08
-1.1239E-01 -2.8839E-02 5.5513E-02 1.1681E-01 3.1698E-01 3.7950E-01
4.0328E-01 4.7067E-01 5.0147E-01
prteigrs : nnsclo,ikpt= 100 10 max resid (incl. the buffer)= 2.13636E-08
Non-SCF case, kpt 11 ( -0.12500 0.12500 0.00000), residuals and
eigenvalues=
3.48E-11 4.23E-11 8.38E-11 2.22E-11 7.35E-12 6.27E-11 4.86E-11
4.27E-11
2.52E-09
-2.0734E-01 1.1424E-01 1.5252E-01 2.0262E-01 3.2267E-01 3.2778E-01
3.3618E-01 4.1263E-01 4.5313E-01
prteigrs : nnsclo,ikpt= 100 11 max resid (incl. the buffer)= 2.51728E-09
Non-SCF case, kpt 12 ( -0.25000 0.25000 0.00000), residuals and
eigenvalues=
4.57E-11 2.50E-11 1.07E-11 1.61E-11 3.92E-11 5.23E-11 6.21E-12
3.55E-11
8.53E-11
-1.5195E-01 1.0860E-02 7.3334E-02 1.6375E-01 3.0115E-01 3.8900E-01
4.0055E-01 4.3349E-01 4.5531E-01
Non-SCF case, kpt 13 ( -0.37500 0.37500 0.00000), residuals and
eigenvalues=
9.99E-11 9.25E-11 1.99E-11 2.43E-11 1.61E-11 4.21E-11 2.55E-11
7.01E-11
1.53E-10
-8.9330E-02 -5.2932E-02 5.2720E-02 1.2290E-01 2.5521E-01 3.6408E-01
4.8739E-01 5.0706E-01 5.0892E-01
prteigrs : nnsclo,ikpt= 100 13 max resid (incl. the buffer)= 1.52632E-10
Non-SCF case, kpt 14 ( 0.50000 0.50000 0.00000), residuals and
eigenvalues=
1.36E-11 8.33E-11 1.85E-11 8.18E-11 7.26E-11 1.69E-11 5.90E-11
1.15E-08
4.19E-09
-7.4572E-02 -7.4572E-02 1.0699E-01 1.0699E-01 2.3699E-01 2.3699E-01
5.7902E-01 5.7902E-01 6.2648E-01
prteigrs : nnsclo,ikpt= 100 14 max resid (incl. the buffer)= 1.14616E-08
Non-SCF case, kpt 15 ( -0.37500 0.50000 0.12500), residuals and
eigenvalues=
1.88E-11 7.86E-11 5.76E-11 1.30E-11 2.33E-11 2.25E-11 4.14E-11
3.52E-10
1.54E-09
-7.1675E-02 -7.1675E-02 8.5770E-02 8.5770E-02 2.8375E-01 2.8375E-01
5.0031E-01 5.0031E-01 6.0362E-01
prteigrs : nnsclo,ikpt= 100 15 max resid (incl. the buffer)= 1.54020E-09
Non-SCF case, kpt 16 ( -0.25000 0.50000 0.25000), residuals and
eigenvalues=
1.26E-11 8.61E-12 2.51E-11 1.56E-11 5.95E-11 2.56E-11 3.94E-11
2.04E-10
2.43E-07
-6.8732E-02 -6.8732E-02 6.9384E-02 6.9384E-02 3.7004E-01 3.7004E-01
3.9413E-01 3.9413E-01 6.0250E-01
prteigrs : nnsclo,ikpt= 100 16 max resid (incl. the buffer)= 2.43039E-07
Non-SCF case, kpt 17 ( -0.25000 0.00000 0.00000), residuals and
eigenvalues=
6.80E-11 5.89E-11 1.72E-11 6.03E-11 8.64E-12 1.43E-11 3.77E-11
7.39E-07
2.04E-08
-1.9783E-01 6.7869E-02 1.8506E-01 1.8506E-01 2.8337E-01 3.4242E-01
3.4242E-01 4.5935E-01 4.8385E-01
prteigrs : nnsclo,ikpt= 100 17 max resid (incl. the buffer)= 7.38654E-07
Non-SCF case, kpt 18 ( 0.50000 0.00000 0.00000), residuals and
eigenvalues=
8.02E-12 7.56E-11 1.76E-11 5.21E-11 1.92E-11 1.47E-11 8.04E-11
2.01E-10
1.24E-05
-1.4036E-01 -4.4835E-02 1.6860E-01 1.6860E-01 2.6583E-01 3.3707E-01
3.3707E-01 4.8994E-01 6.1342E-01
prteigrs : nnsclo,ikpt= 100 18 max resid (incl. the buffer)= 1.24485E-05
Non-SCF case, kpt 19 ( 0.00000 0.00000 0.00000), residuals and
eigenvalues=
1.93E-11 2.04E-11 5.66E-11 1.05E-11 1.08E-11 2.37E-11 5.54E-11
8.01E-11
7.95E-06
-2.2753E-01 2.1359E-01 2.1359E-01 2.1359E-01 3.0700E-01 3.0700E-01
3.0700E-01 3.2839E-01 4.9308E-01
prteigrs : nnsclo,ikpt= 100 19 max resid (incl. the buffer)= 7.95464E-06

======================================================================
Calculating and writing out Kohn-Sham electronic Structure file
Using diagonalized wavefunctions and energies (kssform=1)
number of Gamma centered plane waves 331
number of Gamma centered shells 30
number of bands 18
maximum angular momentum components 3
Diagonalized eigenvalues
k eigenvalues [Hartree]
1 -0.2171 0.1644 0.1834 0.1834 0.2860 0.3498 0.3498 0.3677
0.4572
0.5198 0.5337 0.6424 0.6424 0.6616 0.8364 0.9795 0.9795
1.0395
2 -0.1699 0.0178 0.1448 0.1541 0.2937 0.3453 0.3785 0.4139
0.5536
0.5626 0.5709 0.6975 0.7124 0.7763 0.8265 0.8635 0.8993
1.0351
3 -0.1873 0.0842 0.1428 0.1428 0.2529 0.3269 0.4255 0.4255
0.5030
0.5534 0.6215 0.6934 0.6934 0.7179 0.8527 0.8527 0.9058
0.9541
4 -0.1785 0.0548 0.1119 0.1600 0.3019 0.3534 0.3676 0.4150
0.5013
0.5901 0.6121 0.6585 0.7260 0.7621 0.8032 0.8801 0.9296
0.9762
5 -0.1468 -0.0226 0.1215 0.1660 0.2972 0.3459 0.3565 0.4992
0.5161
0.5494 0.6228 0.6704 0.7436 0.7452 0.8336 0.9020 0.9805
1.0306
6 -0.1269 -0.0222 0.0815 0.1311 0.2671 0.3760 0.4213 0.4322
0.5847
0.6067 0.6673 0.6752 0.6839 0.8309 0.8750 0.8990 0.9293
0.9369
7 -0.1213 -0.0376 0.0847 0.1326 0.3237 0.3276 0.4302 0.4753
0.4823
0.6048 0.6412 0.6647 0.7778 0.7908 0.8804 0.8943 0.9344
0.9836
8 -0.1392 0.0016 0.1161 0.1161 0.2331 0.2679 0.5078 0.5078
0.5964
0.6073 0.6975 0.6975 0.7017 0.7834 0.8025 0.8253 0.8253
0.8953
9 -0.1320 -0.0066 0.0878 0.1103 0.2827 0.3088 0.4236 0.5060
0.5883
0.5885 0.6837 0.7081 0.7304 0.7507 0.8215 0.8489 0.9332
0.9454
10 -0.1124 -0.0288 0.0555 0.1168 0.3170 0.3795 0.4033 0.4707
0.5015
0.5545 0.7316 0.7358 0.7443 0.8175 0.8225 0.8984 0.9211
0.9488
11 -0.2073 0.1142 0.1525 0.2026 0.3227 0.3278 0.3362 0.4126
0.4531
0.5126 0.5607 0.6235 0.6665 0.7501 0.8671 0.8728 0.9829
1.0081
12 -0.1519 0.0109 0.0733 0.1637 0.3011 0.3890 0.4005 0.4335
0.4553
0.5648 0.6724 0.7018 0.7024 0.8239 0.8520 0.8559 0.9064
0.9976
13 -0.0893 -0.0529 0.0527 0.1229 0.2552 0.3641 0.4874 0.5071
0.5089
0.5338 0.7419 0.7766 0.7899 0.7906 0.7934 0.8416 0.9449
0.9474
14 -0.0746 -0.0746 0.1070 0.1070 0.2370 0.2370 0.5790 0.5790
0.6265
0.6265 0.6790 0.6790 0.6847 0.6847 0.9144 0.9144 0.9331
0.9331
15 -0.0717 -0.0717 0.0858 0.0858 0.2837 0.2837 0.5003 0.5003
0.6036
0.6036 0.6871 0.6871 0.7871 0.7871 0.8563 0.8563 0.9073
0.9073
16 -0.0687 -0.0687 0.0694 0.0694 0.3700 0.3700 0.3941 0.3941
0.6025
0.6025 0.6920 0.6920 0.8179 0.8179 0.8879 0.8879 0.9108
0.9108
17 -0.1978 0.0679 0.1851 0.1851 0.2834 0.3424 0.3424 0.4594
0.4839
0.4839 0.5348 0.6398 0.7571 0.7571 0.8715 0.8731 0.8731
0.9373
18 -0.1404 -0.0448 0.1686 0.1686 0.2658 0.3371 0.3371 0.4899
0.6133
0.6133 0.6218 0.6302 0.6302 0.6745 0.9298 0.9438 1.0183
1.0183
19 -0.2275 0.2136 0.2136 0.2136 0.3070 0.3070 0.3070 0.3284
0.4930
0.5086 0.5086 0.6237 0.6237 0.6237 0.7637 1.0823 1.0823
1.0823
Test on the normalization of the wavefunctions
min sum_G |a(n,k,G)| = 1.000000
max sum_G |a(n,k,G)| = 1.000000
Test on the orthogonalization of the wavefunctions
min sum_G a(n,k,G)* a(n',k,G) = 0.000000
max sum_G a(n,k,G)* a(n',k,G) = 0.000000

================================================================================

----iterations are completed or convergence reached----

Mean square residual over all n,k,spin= 1.2609E-06; max= 9.7006E-05
-0.1250 -0.1250 0.0000 1 1.64528E-09 kpt; spin; max resid(k); each
band:
1.38E-11 1.24E-11 9.52E-12 2.31E-11 1.13E-11 1.45E-11 5.93E-11 3.71E-11
1.65E-09
-0.1250 -0.3750 0.0000 1 1.41421E-05 kpt; spin; max resid(k); each
band:
9.94E-12 7.64E-11 9.22E-11 7.35E-11 2.14E-11 8.61E-11 6.12E-11 2.04E-10
1.41E-05
-0.2500 -0.2500 0.0000 1 9.33037E-07 kpt; spin; max resid(k); each
band:
2.51E-11 4.49E-11 7.46E-11 9.93E-11 4.24E-11 8.76E-12 8.26E-11 6.15E-09
9.33E-07
-0.1250 -0.2500 0.1250 1 2.16689E-08 kpt; spin; max resid(k); each
band:
3.35E-11 9.26E-11 3.15E-11 2.22E-11 1.93E-11 2.09E-11 2.05E-11 2.21E-10
2.17E-08
-0.1250 0.3750 0.0000 1 3.85181E-05 kpt; spin; max resid(k); each
band:
5.41E-11 1.05E-11 1.39E-11 7.81E-11 5.74E-11 6.21E-11 8.04E-11 2.35E-05
3.85E-05
-0.2500 0.5000 0.0000 1 9.70062E-05 kpt; spin; max resid(k); each
band:
2.71E-11 3.61E-11 9.27E-12 2.16E-11 1.76E-11 5.79E-11 6.19E-11 2.45E-10
9.70E-05
-0.1250 0.5000 0.1250 1 3.89541E-11 kpt; spin; max resid(k); each
band:
3.25E-11 1.81E-11 1.19E-11 3.13E-11 1.26E-11 3.11E-11 2.83E-11 3.90E-11
2.45E-11
-0.3750 -0.3750 0.0000 1 1.99456E-05 kpt; spin; max resid(k); each
band:
6.77E-12 1.15E-11 1.14E-11 4.80E-11 1.27E-11 8.54E-11 7.23E-11 7.44E-11
1.99E-05
-0.2500 -0.3750 0.1250 1 2.95239E-08 kpt; spin; max resid(k); each
band:
5.59E-11 9.55E-12 2.99E-11 3.95E-11 3.52E-11 7.28E-11 3.19E-11 4.29E-10
2.95E-08
-0.1250 -0.3750 0.2500 1 2.13636E-08 kpt; spin; max resid(k); each
band:
8.84E-12 3.10E-11 2.50E-11 3.97E-11 6.24E-12 3.93E-11 7.29E-11 1.09E-09
2.14E-08
-0.1250 0.1250 0.0000 1 2.51728E-09 kpt; spin; max resid(k); each
band:
3.48E-11 4.23E-11 8.38E-11 2.22E-11 7.35E-12 6.27E-11 4.86E-11 4.27E-11
2.52E-09
-0.2500 0.2500 0.0000 1 8.53157E-11 kpt; spin; max resid(k); each
band:
4.57E-11 2.50E-11 1.07E-11 1.61E-11 3.92E-11 5.23E-11 6.21E-12 3.55E-11
8.53E-11
-0.3750 0.3750 0.0000 1 1.52632E-10 kpt; spin; max resid(k); each
band:
9.99E-11 9.25E-11 1.99E-11 2.43E-11 1.61E-11 4.21E-11 2.55E-11 7.01E-11
1.53E-10
0.5000 0.5000 0.0000 1 1.14616E-08 kpt; spin; max resid(k); each
band:
1.36E-11 8.33E-11 1.85E-11 8.18E-11 7.26E-11 1.69E-11 5.90E-11 1.15E-08
4.19E-09
-0.3750 0.5000 0.1250 1 1.54020E-09 kpt; spin; max resid(k); each
band:
1.88E-11 7.86E-11 5.76E-11 1.30E-11 2.33E-11 2.25E-11 4.14E-11 3.52E-10
1.54E-09
-0.2500 0.5000 0.2500 1 2.43039E-07 kpt; spin; max resid(k); each
band:
1.26E-11 8.61E-12 2.51E-11 1.56E-11 5.95E-11 2.56E-11 3.94E-11 2.04E-10
2.43E-07
-0.2500 0.0000 0.0000 1 7.38654E-07 kpt; spin; max resid(k); each
band:
6.80E-11 5.89E-11 1.72E-11 6.03E-11 8.64E-12 1.43E-11 3.77E-11 7.39E-07
2.04E-08
0.5000 0.0000 0.0000 1 1.24485E-05 kpt; spin; max resid(k); each
band:
8.02E-12 7.56E-11 1.76E-11 5.21E-11 1.92E-11 1.47E-11 8.04E-11 2.01E-10
1.24E-05
0.0000 0.0000 0.0000 1 7.95464E-06 kpt; spin; max resid(k); each
band:
1.93E-11 2.04E-11 5.66E-11 1.05E-11 1.08E-11 2.37E-11 5.54E-11 8.01E-11
7.95E-06
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000

cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.35750000000000 1.35750000000000 1.35750000000000
length scales= 10.261212858715 10.261212858715 10.261212858715 bohr
= 5.430000000000 5.430000000000 5.430000000000 angstroms
prteigrs : about to open file
/global/tmp/fortunelli/pseudopotential/pabinis/abo_DS2_EIG
Eigenvalues (hartree) for nkpt= 19 k points:
kpt# 1, nband= 9, wtk= 0.02344, kpt= -0.1250 -0.1250 0.0000 (reduced
coord)
-0.21706 0.16439 0.18335 0.18335 0.28602 0.34977 0.34977
0.36770
0.45723
kpt# 2, nband= 9, wtk= 0.09375, kpt= -0.1250 -0.3750 0.0000 (reduced
coord)
-0.16988 0.01778 0.14477 0.15406 0.29367 0.34534 0.37851
0.41394
0.55391
kpt# 3, nband= 9, wtk= 0.02344, kpt= -0.2500 -0.2500 0.0000 (reduced
coord)
-0.18729 0.08423 0.14279 0.14279 0.25293 0.32688 0.42551
0.42551
0.50296
kpt# 4, nband= 9, wtk= 0.09375, kpt= -0.1250 -0.2500 0.1250 (reduced
coord)
-0.17850 0.05485 0.11194 0.16001 0.30185 0.35339 0.36763
0.41496
0.50132
kpt# 5, nband= 9, wtk= 0.09375, kpt= -0.1250 0.3750 0.0000 (reduced
coord)
-0.14683 -0.02264 0.12151 0.16605 0.29721 0.34586 0.35646
0.49917
0.51623
kpt# 6, nband= 9, wtk= 0.09375, kpt= -0.2500 0.5000 0.0000 (reduced
coord)
-0.12691 -0.02221 0.08150 0.13107 0.26708 0.37598 0.42131
0.43223
0.58481
kpt# 7, nband= 9, wtk= 0.09375, kpt= -0.1250 0.5000 0.1250 (reduced
coord)
-0.12134 -0.03759 0.08469 0.13263 0.32373 0.32757 0.43019
0.47530
0.48230
kpt# 8, nband= 9, wtk= 0.02344, kpt= -0.3750 -0.3750 0.0000 (reduced
coord)
-0.13917 0.00155 0.11611 0.11611 0.23312 0.26786 0.50783
0.50783
0.59661
kpt# 9, nband= 9, wtk= 0.09375, kpt= -0.2500 -0.3750 0.1250 (reduced
coord)
-0.13199 -0.00661 0.08777 0.11026 0.28273 0.30883 0.42357
0.50599
0.58849
kpt# 10, nband= 9, wtk= 0.09375, kpt= -0.1250 -0.3750 0.2500 (reduced
coord)
-0.11239 -0.02884 0.05551 0.11681 0.31698 0.37950 0.40328
0.47067
0.50147
kpt# 11, nband= 9, wtk= 0.04688, kpt= -0.1250 0.1250 0.0000 (reduced
coord)
-0.20734 0.11424 0.15252 0.20262 0.32267 0.32778 0.33618
0.41263
0.45313
kpt# 12, nband= 9, wtk= 0.04688, kpt= -0.2500 0.2500 0.0000 (reduced
coord)
-0.15195 0.01086 0.07333 0.16375 0.30115 0.38900 0.40055
0.43349
0.45531
kpt# 13, nband= 9, wtk= 0.04688, kpt= -0.3750 0.3750 0.0000 (reduced
coord)
-0.08933 -0.05293 0.05272 0.12290 0.25521 0.36408 0.48739
0.50706
0.50892
kpt# 14, nband= 9, wtk= 0.01172, kpt= 0.5000 0.5000 0.0000 (reduced
coord)
-0.07457 -0.07457 0.10699 0.10699 0.23699 0.23699 0.57902
0.57902
0.62648
kpt# 15, nband= 9, wtk= 0.04688, kpt= -0.3750 0.5000 0.1250 (reduced
coord)
-0.07167 -0.07167 0.08577 0.08577 0.28375 0.28375 0.50031
0.50031
0.60362
kpt# 16, nband= 9, wtk= 0.02344, kpt= -0.2500 0.5000 0.2500 (reduced
coord)
-0.06873 -0.06873 0.06938 0.06938 0.37004 0.37004 0.39413
0.39413
0.60250
kpt# 17, nband= 9, wtk= 0.03125, kpt= -0.2500 0.0000 0.0000 (reduced
coord)
-0.19783 0.06787 0.18506 0.18506 0.28337 0.34242 0.34242
0.45935
0.48385
kpt# 18, nband= 9, wtk= 0.01563, kpt= 0.5000 0.0000 0.0000 (reduced
coord)
-0.14036 -0.04484 0.16860 0.16860 0.26583 0.33707 0.33707
0.48994
0.61342
kpt# 19, nband= 9, wtk= 0.00391, kpt= 0.0000 0.0000 0.0000 (reduced
coord)
-0.22753 0.21359 0.21359 0.21359 0.30700 0.30700 0.30700
0.32839
0.49308

,Min el dens= 3.3996E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
, next min= 3.5313E-03 el/bohr^3 at reduced coord. 0.7778 0.7222 0.7222
,Max el dens= 8.5385E-02 el/bohr^3 at reduced coord. 0.1111 0.1111 0.6667
, next max= 8.5385E-02 el/bohr^3 at reduced coord. 0.1111 0.6667 0.1111

================================================================================
== DATASET 3
==================================================================

mkfilename : getkss/=0, take file _KSS from output of DATASET 2.

SCREENING: Calculation of the susceptibility and dielectric matrices

Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L.
Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.

Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 0.0000000 5.1306064 5.1306064 G(1)= -0.0974544 0.0974544
0.0974544
R(2)= 5.1306064 0.0000000 5.1306064 G(2)= 0.0974544 -0.0974544
0.0974544
R(3)= 5.1306064 5.1306064 0.0000000 G(3)= 0.0974544 0.0974544
-0.0974544
Unit cell volume ucvol= 2.7010716E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees

k eigenvalues [eV]
1 -5.91 4.47 4.99 4.99 7.78 9.52 9.52 10.01 12.44
14.15
14.52 17.48 17.48 18.00 22.76 26.65 26.65 28.29
2 -4.62 0.48 3.94 4.19 7.99 9.40 10.30 11.26 15.06
15.31
15.54 18.98 19.39 21.13 22.49 23.50 24.47 28.17
3 -5.10 2.29 3.89 3.89 6.88 8.89 11.58 11.58 13.69
15.06
16.91 18.87 18.87 19.54 23.20 23.20 24.65 25.96
4 -4.86 1.49 3.05 4.35 8.21 9.62 10.00 11.29 13.64
16.06
16.66 17.92 19.76 20.74 21.86 23.95 25.29 26.56
5 -4.00 -0.62 3.31 4.52 8.09 9.41 9.70 13.58 14.04
14.95
16.95 18.24 20.23 20.28 22.68 24.54 26.68 28.04
6 -3.45 -0.60 2.22 3.57 7.27 10.23 11.46 11.76 15.91
16.51
18.16 18.37 18.61 22.61 23.81 24.46 25.29 25.49
7 -3.30 -1.02 2.30 3.61 8.81 8.91 11.71 12.93 13.12
16.46
17.45 18.09 21.16 21.52 23.96 24.34 25.43 26.77
8 -3.79 0.04 3.16 3.16 6.34 7.29 13.82 13.82 16.23
16.52
18.98 18.98 19.09 21.32 21.84 22.46 22.46 24.36
9 -3.59 -0.18 2.39 3.00 7.69 8.40 11.53 13.77 16.01
16.01
18.60 19.27 19.87 20.43 22.35 23.10 25.39 25.73
10 -3.06 -0.78 1.51 3.18 8.63 10.33 10.97 12.81 13.65
15.09
19.91 20.02 20.25 22.25 22.38 24.45 25.07 25.82
11 -5.64 3.11 4.15 5.51 8.78 8.92 9.15 11.23 12.33
13.95
15.26 16.97 18.14 20.41 23.59 23.75 26.75 27.43
12 -4.13 0.30 2.00 4.46 8.19 10.59 10.90 11.80 12.39
15.37
18.30 19.10 19.11 22.42 23.18 23.29 24.66 27.15
13 -2.43 -1.44 1.43 3.34 6.94 9.91 13.26 13.80 13.85
14.53
20.19 21.13 21.49 21.51 21.59 22.90 25.71 25.78
14 -2.03 -2.03 2.91 2.91 6.45 6.45 15.76 15.76 17.05
17.05
18.48 18.48 18.63 18.63 24.88 24.88 25.39 25.39
15 -1.95 -1.95 2.33 2.33 7.72 7.72 13.61 13.61 16.43
16.43
18.70 18.70 21.42 21.42 23.30 23.30 24.69 24.69
16 -1.87 -1.87 1.89 1.89 10.07 10.07 10.72 10.72 16.39
16.39
18.83 18.83 22.26 22.26 24.16 24.16 24.78 24.78
17 -5.38 1.85 5.04 5.04 7.71 9.32 9.32 12.50 13.17
13.17
14.55 17.41 20.60 20.60 23.72 23.76 23.76 25.50
18 -3.82 -1.22 4.59 4.59 7.23 9.17 9.17 13.33 16.69
16.69
16.92 17.15 17.15 18.35 25.30 25.68 27.71 27.71
19 -6.19 5.81 5.81 5.81 8.35 8.35 8.35 8.94 13.42
13.84
13.84 16.97 16.97 16.97 20.78 29.45 29.45 29.45

test on the normalization of the wavefunctions
min sum_G |a(n,k,G)| = 0.229259
max sum_G |a(n,k,G)| = 0.995005
test on the orthogonalization of the wavefunctions
min sum_G a(n,k,G)* a(n",k,G) = 0.000000
max sum_G a(n,k,G)* a(n",k,G) = 0.355656

setmesh: mesh size selected = 12x 12x 12
setmesh: total size of FFT array nr = 1728

number of q-points found 19
find q-points q = k - k1 and translate in first BZ
q-points [reduced coordinates]
0.000010 0.000020 0.000030
0.250000 0.250000 0.000000
0.250000 0.125000 0.125000
0.000000 -0.250000 0.000000
0.500000 0.500000 0.250000
0.250000 -0.125000 0.125000
0.500000 0.375000 0.375000
-0.125000 -0.125000 0.000000
0.375000 0.375000 0.000000
0.500000 0.375000 0.125000
0.500000 0.250000 0.250000
0.375000 0.000000 0.125000
0.000000 -0.500000 0.000000
0.250000 -0.375000 0.125000
-0.375000 -0.375000 0.250000
-0.250000 -0.375000 -0.625000
-0.500000 -0.500000 0.000000
-0.375000 -0.500000 0.125000
-0.250000 0.500000 0.250000

total number of electrons per unit cell = 7.8557
average of density, n = 0.0291
r_s = 2.0172
omega_plasma = 16.4505 [eV]


calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 0.000000E+00 1.670000E+01
dielectric constant = 15.5262
dielectric constant without local fields = 17.3408


================================================================================
== DATASET 4
==================================================================

mkfilename : getscr/=0, take file _SCR from output of DATASET 3.

mkfilename : getkss/=0, take file _KSS from output of DATASET 2.

SIGMA: Calculation of the GW corrections

Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L.
Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.

Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 0.0000000 5.1306064 5.1306064 G(1)= -0.0974544 0.0974544
0.0974544
R(2)= 5.1306064 0.0000000 5.1306064 G(2)= 0.0974544 -0.0974544
0.0974544
R(3)= 5.1306064 5.1306064 0.0000000 G(3)= 0.0974544 0.0974544
-0.0974544
Unit cell volume ucvol= 2.7010716E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees

k eigenvalues [eV]
1 -5.91 4.47 4.99 4.99 7.78 9.52 9.52 10.01 12.44
14.15
14.52 17.48 17.48 18.00 22.76 26.65 26.65 28.29
2 -4.62 0.48 3.94 4.19 7.99 9.40 10.30 11.26 15.06
15.31
15.54 18.98 19.39 21.13 22.49 23.50 24.47 28.17
3 -5.10 2.29 3.89 3.89 6.88 8.89 11.58 11.58 13.69
15.06
16.91 18.87 18.87 19.54 23.20 23.20 24.65 25.96
4 -4.86 1.49 3.05 4.35 8.21 9.62 10.00 11.29 13.64
16.06
16.66 17.92 19.76 20.74 21.86 23.95 25.29 26.56
5 -4.00 -0.62 3.31 4.52 8.09 9.41 9.70 13.58 14.04
14.95
16.95 18.24 20.23 20.28 22.68 24.54 26.68 28.04
6 -3.45 -0.60 2.22 3.57 7.27 10.23 11.46 11.76 15.91
16.51
18.16 18.37 18.61 22.61 23.81 24.46 25.29 25.49
7 -3.30 -1.02 2.30 3.61 8.81 8.91 11.71 12.93 13.12
16.46
17.45 18.09 21.16 21.52 23.96 24.34 25.43 26.77
8 -3.79 0.04 3.16 3.16 6.34 7.29 13.82 13.82 16.23
16.52
18.98 18.98 19.09 21.32 21.84 22.46 22.46 24.36
9 -3.59 -0.18 2.39 3.00 7.69 8.40 11.53 13.77 16.01
16.01
18.60 19.27 19.87 20.43 22.35 23.10 25.39 25.73
10 -3.06 -0.78 1.51 3.18 8.63 10.33 10.97 12.81 13.65
15.09
19.91 20.02 20.25 22.25 22.38 24.45 25.07 25.82
11 -5.64 3.11 4.15 5.51 8.78 8.92 9.15 11.23 12.33
13.95
15.26 16.97 18.14 20.41 23.59 23.75 26.75 27.43
12 -4.13 0.30 2.00 4.46 8.19 10.59 10.90 11.80 12.39
15.37
18.30 19.10 19.11 22.42 23.18 23.29 24.66 27.15
13 -2.43 -1.44 1.43 3.34 6.94 9.91 13.26 13.80 13.85
14.53
20.19 21.13 21.49 21.51 21.59 22.90 25.71 25.78
14 -2.03 -2.03 2.91 2.91 6.45 6.45 15.76 15.76 17.05
17.05
18.48 18.48 18.63 18.63 24.88 24.88 25.39 25.39
15 -1.95 -1.95 2.33 2.33 7.72 7.72 13.61 13.61 16.43
16.43
18.70 18.70 21.42 21.42 23.30 23.30 24.69 24.69
16 -1.87 -1.87 1.89 1.89 10.07 10.07 10.72 10.72 16.39
16.39
18.83 18.83 22.26 22.26 24.16 24.16 24.78 24.78
17 -5.38 1.85 5.04 5.04 7.71 9.32 9.32 12.50 13.17
13.17
14.55 17.41 20.60 20.60 23.72 23.76 23.76 25.50
18 -3.82 -1.22 4.59 4.59 7.23 9.17 9.17 13.33 16.69
16.69
16.92 17.15 17.15 18.35 25.30 25.68 27.71 27.71
19 -6.19 5.81 5.81 5.81 8.35 8.35 8.35 8.94 13.42
13.84
13.84 16.97 16.97 16.97 20.78 29.45 29.45 29.45

test on the normalization of the wavefunctions
min sum_G |a(n,k,G)| = 0.229259
max sum_G |a(n,k,G)| = 0.995005
test on the orthogonalization of the wavefunctions
min sum_G a(n,k,G)* a(n",k,G) = 0.000000
max sum_G a(n,k,G)* a(n",k,G) = 0.355656

setmesh: mesh size selected = 9x 9x 9
setmesh: total size of FFT array nr = 729

total number of electrons per unit cell = 7.8557
average of density, n = 0.029084
r_s = 2.0172
omega_plasma = 16.4505 [eV]

total number of electrons per unit cell = 7.8557
average of density, n = 0.029084
r_s = 2.0172
omega_plasma = 16.4505 [eV]

SIGMA fundamental parameters:
PLASMON POLE MODEL 1
number of plane-waves for SigmaX 65
number of plane-waves for SigmaC and W 65
number of plane-waves for wavefunctions 27
number of bands 18
number of independent spin polarisations 1
number of k-points in IBZ 19
number of q-points in IBZ 19
number of symmetry operations 24
number of k-points in BZ 256
number of q-points in BZ 256
number of omega for sigma on real axis 9
deltae [eV] 0.25
number of omega for sigma on real axis 0
max omega for sigma on real axis [eV] 0.00

EPSILON^-1 parameters (SCR file):
dimension of the eps^-1 matrix 113
number of plane-waves for wavefunctions 27
number of bands 18
number of q-points in IBZ 19
number of frequencies 2
number of real frequencies 1
number of imag frequencies 1

matrix elements of self-energy operator (all in [eV])

Perturbative Calculation

k = 0.000 0.000 0.000
Band E0 <VxcLDA> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
4 5.812 -10.640 -11.520 1.695 0.803 -0.246 -9.986 0.653 6.465
5 8.354 -9.775 -5.596 -2.634 0.798 -0.254 -8.543 1.232 9.586

E^0_gap 2.542
E^GW_gap 3.121
DeltaE^GW_gap 0.579


== END DATASET(S)
==============================================================
================================================================================

-outvars: echo values of variables after computation --------
acell 1.0261212859E+01 1.0261212859E+01 1.0261212859E+01 Bohr
amu 2.80855000E+01
bdgw4 4 5
diemac 1.20000000E+01
ecut 6.00000000E+00 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 0.00000000E+00 Hartree
ecuteps3 4.00000000E+00 Hartree
ecuteps4 0.00000000E+00 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2 0.00000000E+00 Hartree
ecutsigx3 0.00000000E+00 Hartree
ecutsigx4 3.00000000E+00 Hartree
ecutwfn1 0.00000000E+00 Hartree
ecutwfn2 0.00000000E+00 Hartree
ecutwfn3 2.00000000E+00 Hartree
ecutwfn4 2.00000000E+00 Hartree
etotal1 -8.8654528186E+00
etotal3 0.0000000000E+00
etotal4 0.0000000000E+00
fcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
getden1 0
getden2 -1
getden3 0
getden4 0
getscr1 0
getscr2 0
getscr3 0
getscr4 -1
getkss1 0
getkss2 0
getkss3 -1
getkss4 -2
inclvkb1 1
inclvkb2 1
inclvkb3 0
inclvkb4 1
iscf1 5
iscf2 -2
iscf3 5
iscf4 5
istwfk2 0 0 0 0 0 0 0 0 0 0
0 0 0 1 0 0 0 1 1
jdtset 1 2 3 4
kpt1 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kpt2 -1.25000000E-01 -1.25000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -2.50000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 2.50000000E-01
-1.25000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 1.25000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt3 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
kpt4 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
kptgw4 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlen1 4.10448514E+01
kptrlen2 4.10448514E+01
kptrlen3 2.90230928E+01
kptrlen4 2.90230928E+01
kptopt 1
kptrlatt1 4 -4 4 -4 4 4 -4 -4 4
kptrlatt2 4 -4 4 -4 4 4 -4 -4 4
kptrlatt3 4 0 0 0 4 0 0 0 4
kptrlatt4 4 0 0 0 4 0 0 0 4
P mkmem1 10
P mkmem2 19
P mkmem3 10
P mkmem4 10
natom 2
nband1 5
nband2 9
nband3 18
nband4 18
nbdbuf1 0
nbdbuf2 2
nbdbuf3 0
nbdbuf4 0
ndtset 4
ngfft 18 18 18
nkptgw1 0
nkptgw2 0
nkptgw3 0
nkptgw4 1
nkpt1 10
nkpt2 19
nkpt3 10
nkpt4 10
nstep 100
nsym 24
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000
occ3 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 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 0
optdriver3 3
optdriver4 4
ppmfrq1 0.00000000E+00 Hartree
ppmfrq2 0.00000000E+00 Hartree
ppmfrq3 6.13713720E-01 Hartree
ppmfrq4 0.00000000E+00 Hartree
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk1 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk2 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk3 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk4 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 227
strten1 1.1750246104E-04 1.1750246104E-04 1.1750246104E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symmorphi 0
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
tolwfr 1.00000000E-10
typat 1 1
wtk1 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
wtk2 0.02344 0.09375 0.02344 0.09375 0.09375 0.09375
0.09375 0.02344 0.09375 0.09375 0.04688 0.04688
0.04688 0.01172 0.04688 0.02344 0.03125 0.01563
0.00391
wtk3 0.03125 0.09375 0.09375 0.09375 0.09375 0.18750
0.18750 0.09375 0.03125 0.09375
wtk4 0.03125 0.09375 0.09375 0.09375 0.09375 0.18750
0.18750 0.09375 0.03125 0.09375
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3575000000E+00 1.3575000000E+00 1.3575000000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5653032147E+00 2.5653032147E+00 2.5653032147E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000

================================================================================


- Timing analysis has been suppressed with timopt=0


-
- Proc. 0 individual time (sec): cpu= 139.7 wall= 139.7

================================================================================

Calculation completed.
.Delivered 6 WARNINGs and 7 COMMENTs to log file.
+Overall time at end (sec) : cpu= 139.7 wall= 139.7


-------------------------------------------------------------------------
Alessandro Fortunelli
Istituto per i Processi Chimico-Fisici (IPCF) del CNR
via Giuseppe Moruzzi 1 - 56124 Pisa (PI) - Italy
tel +39-050-3152447 mobile +39-349-2987108 fax +39-050-3152442
e-mail: fortunelli at ipcf.cnr.it
web page: http://h2.ipcf.cnr.it/alex/af.html
-------------------------------------------------------------------------

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