<HTML><HEAD><META content="text/html; charset=x-user-defined" http-equiv="Content-Type"><style type="text/css"><!--.MailHeader { font-family: "Arial"; font-size: 8pt; color: #000000; font-style: normal; font-weight: normal; text-decoration: none; }//--></style></HEAD><BODY>I checked my .phdos and found that the nu(i) values are very large. That is why even after commenting the "wrong grid" line in fqha.f90 and recompiling (as suggested by Eyvaz) I am getting Ftot as NaN in the output.<br ><br >Where am I going wrong in the phonon DOS calcuations? What can I do to rectify this? Could you suggest some books and papers that I could refer to develop a better understanding of phonon DOS and quasi harmonic approximation?<br ><br >Regards,<br >Tuhina<br ><font size="2" face="Arial">
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<TD><strong><em>-- Original Message --</em></strong><br >From: pw_forum-request@pwscf.org<br >To: pw_forum@pwscf.org<br >Date: Sat, 19 Aug 2006 07:38:03 +0200<br >Subject: Pw_forum digest, Vol 1 #1094 - 8 msgs<br ><br ><br ><br >Message: 1<br >Date: Fri, 18 Aug 2006 14:51:32 +0530 (IST)<br >From: Tuhina Kelkar <tr.kelkar@ncl.res.in><br >To: pw_forum@pwscf.org<br >Subject: [Pw_forum] doing QHA calculations<br >Reply-To: pw_forum@pwscf.org<br ><br ><br >Message: 5<br >Date: Fri, 18 Aug 2006 11:43:57 -0700 (PDT)<br >From: Eyvaz Isaev <eyvaz_isaev@yahoo.com><br >Subject: Re: [Pw_forum] doing QHA calculations<br >To: pw_forum@pwscf.org<br >Reply-To: pw_forum@pwscf.org<br ><br >Hi, <br ><br >> I get the following message everytime "wrong grid" <br >> and the program stops. What does it mean by wrong <br >> grid and how do I correct this error?<br ><br >If you are completely sure what you are doing just<br >comment the line in fqha.f90 and recompile it.<br ><br >> Please reply asap. <br ><br >The fastest way is to understand why it happens.<br >Otherwise please be patient.<br ><br >Bests,<br >Eyvaz.<br ><br >Thanks in advance.<br >> Tuhina<br >><br >---------------------------------------------------------------------------------------------------------------<br >> Tuhina Kelkar<br >> Junior Research Fellow<br >> Physical Chemistry Division,<br >> National Chemical Laboratory,<br >> Pune - 411 008<br >> INDIA<br >> Contact: 020-25902298<br >> alternative email: tuhina@gmail.com<br >><br >---------------------------------------------------------------------------------------------------------------<br >> <br ><br >http://www.democritos.it/mailman/listinfo/pw_forum<br ><br ><br >End of Pw_forum Digest<br ><br >*****************************************************************<br >This email is virus free by TrendMicro Inter Scan Security Suite.<br >*****************************************************************<br ></TD>
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