[Pw_forum] non-diagonalized stress on Chromium spinel

[Paolo Giannozzi]

On Monday 25 July 2005 08:49, Marino Vetuschi Zuccolini wrote:

> This is the last one input file. In the previous I changed
> diagonalization, smearing, broadening, ecut*, number of 
> k-points but nothing really has changed. 
> Then vibrations are completely wrong.. 

you mean that you calculated phonons and they are wrong,
or what else? I don't see anything wrong in your results. The 
stress you get, both diagonal and non-diagonal, is really 
very small

Poolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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