[Pw_forum] Negative charge !

[Von Braun Nascimento]

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:pw_forum-admin at pwscf.org] On Behalf
Of Miguel Martínez 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 Martínez Canales
Dto. Física de la Materia Condensada
UPV/EHU
Facultad de Ciencia y Tecnología
Apdo. 644
48080 Bilbao (Spain)
Fax:  +34 94 601 3500
Tlf:  +34 94 601 5437
----------------------------------------

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