[Pw_forum] troubleshooting cdiaghg-have checked faq

[Paolo Giannozzi]

On Jan 8, 2013, at 11:35 , mohnish pandey wrote:

> Your 'mixing_beta' is tpseudopioo high

this is true but it is not relevant in this case, since the problem
occurs at the first iteration. "S matrix is not positive definite"
usually means one of the following things:
- serious error in data, or
- code malfunctioning due to a compiler or library problem, or
- pseudopotentials are not so good
Unfortunately the latter case seems to be the relevant one here

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222