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Dear <b>Paolo Giannozzi,</b><br><br>Thank you for your reply<br>But Why the cholesky decomposition problem of the nscf calculation occurred using 2X2X1 K point mesh<br>instead of gamma? Have you test it my input file with 2X2X1 mesh?<br>How could I get rid of it?<br><br>vega<br><br><font size="4"><span style="font-family: Lucida Handwriting,Cursive;">Vega Lew</span></font><br>PH.D Candidate in Chemical Engineering<br>
State Key Laboratory of Materials-oriented Chemical Engineering<br>College of Chemistry and Chemical Engineering<br>Nanjing University of Technology, 210009, Nanjing, Jiangsu, China<br><br>> From: giannozz@democritos.it<br>> Date: Thu, 17 Jul 2008 21:23:42 +0200<br>> To: pw_forum@pwscf.org<br>> Subject: Re: [Pw_forum] something strange with my nscf and projwfc calculations<br>> <br>> <br>> On Jul 17, 2008, at 19:11 , vega lew wrote:<br>> <br>> > Band Structure Calculation<br>> > Davidson diagonalization with overlap<br>> > WARNING: 14 eigenvalues not converged<br>> <br>> http://www.democritos.it/pipermail/pw_forum/2007-November/007832.html<br>> ---<br>> Paolo Giannozzi, Dept of Physics, University of Udine<br>> via delle Scienze 208, 33100 Udine, Italy<br>> Phone +39-0432-558216, fax +39-0432-558222<br>> <br>> <br>> <br>> _______________________________________________<br>> Pw_forum mailing list<br>> Pw_forum@pwscf.org<br>> http://www.democritos.it/mailman/listinfo/pw_forum<br><br /><hr />Get news, entertainment and everything you care about at Live.com. <a href='http://www.live.com/getstarted.aspx ' target='_new'>Check it out!</a></body>
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