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<div dir="ltr">Dear all,<br><br>As suggested by Paolo, I could confirm that the problem is coming from the pseudopotentials. Trying with BLYP pseudopotentials (thanks to <span class="st">A. <em>Dal Corso </em></span> Library), I can get the scf converged.<br><br>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.<br><br>Best regards,<br>Ali<br><br><div><div id="SkyDrivePlaceholder"></div>> From: giannozz@democritos.it<br>> Date: Tue, 8 Jan 2013 11:44:56 +0100<br>> To: pw_forum@pwscf.org<br>> Subject: Re: [Pw_forum] troubleshooting cdiaghg-have checked faq<br>> <br>> <br>> On Jan 8, 2013, at 11:35 , mohnish pandey wrote:<br>> <br>> > Your 'mixing_beta' is tpseudopioo high<br>> <br>> this is true but it is not relevant in this case, since the problem<br>> occurs at the first iteration. "S matrix is not positive definite"<br>> usually means one of the following things:<br>> - serious error in data, or<br>> - code malfunctioning due to a compiler or library problem, or<br>> - pseudopotentials are not so good<br>> Unfortunately the latter case seems to be the relevant one here<br>> <br>> P.<br>> ---<br>> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,<br>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>> Phone +39-0432-558216, fax +39-0432-558222<br>> <br>> <br>> <br>> <br>> _______________________________________________<br>> Pw_forum mailing list<br>> Pw_forum@pwscf.org<br>> http://pwscf.org/mailman/listinfo/pw_forum<br></div></div>
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