[Pw_forum] troubleshooting cdiaghg-have checked faq

[KACHMAR Ali]

Dear all,

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.

Best regards,
Ali

> 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
> 
> P.
> ---
> 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
> http://pwscf.org/mailman/listinfo/pw_forum



 		 	   		  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130108/d9a25013/attachment.html>