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?
--
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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
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