Dear Miguel,
I will run a job using gaussian smearing instead. I'll let you know about
the results.
Regards, Von
============================================
Dr. Von Braun Nascimento
Pos-doc Research Associate
Dept of Physics and Astronomy
University of Tennessee
&
Materials Science and Technology Division
Oak Ridge National Laboratory
============================================
-----Original Message-----
From: pw_forum-admin at pwscf.org [mailto:[email protected]] On Behalf
Of Miguel Mart?nez Canales
Sent: Monday, February 26, 2007 10:28 AM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Negative charge !
Dear Von,
> I've increased both (see attached input files) and nothing has changed
> so far. Why do this negative charge problem is present only close to
> Sr ?
> &system
> occupations='smearing', smearing='methfessel-paxton', degauss=0.02
> /
I don't know much about your manganite, but a wild guess would be that your
negative charge is caused due to methfessel-paxton smearing. Will the charge
still be negative using the latter smearing method?
--
----------------------------------------
Miguel Mart?nez Canales
Dto. F?sica de la Materia Condensada
UPV/EHU
Facultad de Ciencia y Tecnolog?a
Apdo. 644
48080 Bilbao (Spain)
Fax: +34 94 601 3500
Tlf: +34 94 601 5437
----------------------------------------
"If you have an apple and I have an apple and
we exchange these apples then you and I will
still each have one apple. But if you have an
idea and I have an idea and we exchange these
ideas, then each of us will have two ideas."
George Bernard Shaw
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