[Wien] w2web cpu use
César de la Fuente
cesar at unizar.es
Tue May 24 10:49:02 CEST 2011
Hi,
This is to whom my concern!
Any one knows how to reduce the number of w2web process during a scf?. They
use about 5-10% of CPU time each one, but sometimes its number increases a
lot (more than 20)!! So, cpu time is sharing between 100-200% (or more) of
w2web with the normal scf programs. It increases the time of a normal scf.
Is it normal? or Should I have something wrong installed in my computer?
Sincerely,
César de la Fuente.
-----Mensaje original-----
De: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Peter Blaha
Enviado el: martes, 24 de mayo de 2011 8:43
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX
You are NOT using the modified file but the old version of symmetry !
The case.outputs file must contain more than just 2 lines with atom
coordinates:
DETERMINATION OF POINTGROUP FOR ALL POSITIONS
Al
1 0.0000000 0.0000000 0.0000000
2 3.8180157 6.1497113 3.8180215
it should be:
DETERMINATION OF POINTGROUP FOR ALL POSITIONS
Al
1 0.0000000 0.0000000 0.0000000
2 7.6360314 6.1430476 0.0000000
3 0.0000000 6.1563750 0.0000000
4 0.0000000 0.0000000 7.6360430
5 3.8180157 6.1497113 3.8180215
6 11.4540471 6.1363839 3.8180215
7 3.8180157 6.1497113 3.8180215
8 3.8180157 6.1497113 11.4540645
Al1 : 8 Atoms, Index 1 to 8
Am 23.05.2011 16:53, schrieb Rostam Golesorkhtabar:
> Dear Blaha
> First of all, Thank you for your quick reply.
> I have done all the steps you mentioned in the previous e-mail.
Unfortunately i am getting same error.
> Best wishes
> Rostam
>
> On Mon, May 23, 2011 at 4:32 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at
<mailto:pblaha at theochem.tuwien.ac.at>> wrote:
>
> I have copied this file and complied it. But still i am getting
this error.
>
>
> Did you copy the new executable ???
>
> File copied.
> cd $WIENROOT/SRC_symmetry
> make
> cp symmetry ..
>
>
> I checked with diffident version 09.2, 10.1, and 11.1 all of them
were
> doing same thing.
> Please tell me if i have to do something more
> Thank you very much
> Rostam
>
> 2011/5/19 Peter Blaha <pblaha at theochem.tuwien.ac.at
<mailto:pblaha at theochem.tuwien.ac.at>
> <mailto:pblaha at theochem.tuwien.ac.at
<mailto:pblaha at theochem.tuwien.ac.at>>>
>
>
> Hi,
> I could verify your problem.
>
> Symmetry was not adapted for such a simple monoclinic CXZ case
(with
> only one atom at the origin).
>
> Replace rstruc.f in SRC_symmetry by the attached file and
recompile.
>
> Thanks for reporting
>
> Am 19.05.2011 10:36, schrieb Rostam Golesorkhtabar:
>
> Dear all WIEN2k user
> I have a problem during the initialization of very simple
> structure. this is my structure:
>
> Al
> CXZ LATTICE,NONEQUIV.ATOMS: 1 12 C2/m
> RELA
> 7.636043 6.156375 7.636043 90.000000 90.00000
138.091152
> ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT= 8
> Al1 NPT= 781 R0=0.00010000 RMT= 2.5000 Z:
13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
>
> > 0
> --
>
> P.Blaha
>
--------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060
Vienna
> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at
<mailto:blaha at theochem.tuwien.ac.at>
> <mailto:blaha at theochem.tuwien.ac.at
<mailto:blaha at theochem.tuwien.ac.at>> WWW:
>
> http://info.tuwien.ac.at/theochem/
>
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>
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
>
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--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at WWW:
http://info.tuwien.ac.at/theochem/
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