[Pw_forum] troubleshooting cdiaghg-have checked faq
kachmar_ali at hotmail.fr
Tue Jan 8 13:00:03 CET 2013
As suggested by Paolo, I could confirm that the problem is coming from the pseudopotentials. Trying with BLYP pseudopotentials (thanks to A. Dal Corso Library), I can get the scf converged.
I may suggest, if you could setup an electron_maxstep value because I am not sure if you would be able to converge your scf with the default value.
> From: giannozz at democritos.it
> Date: Tue, 8 Jan 2013 11:44:56 +0100
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] troubleshooting cdiaghg-have checked faq
> 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
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> Pw_forum mailing list
> Pw_forum at pwscf.org
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