[Pw_forum] Negative charge !

[Miguel Martínez Canales]

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

  "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