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Dear sir,<br><br>It's so kind of you to send me the file. I'll try it immediately.<br><br>I'll show my results as soon as possible.<br><br>regards,<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>> Date: Thu, 3 Jul 2008 16:31:02 +0200<br>> From: paulatto@sissa.it<br>> To: pw_forum@pwscf.org<br>> Subject: Re: [Pw_forum] FW: cell optimization results seems to be a little strange<br>> <br>> On Gio, Luglio 3, 2008 16:00, vega lew wrote:<br>> > I have tested the BFGS for vc-relax, but the cell parameters changed so<br>> > much that an error was occured with the information 'non orthogonal<br>> > operation'.<br>> <br>> This error should be fixed in CVS version of QE, if you wish to use bfgs<br>> you can wait for QE 4.0.1 (which should be out soon) or overwrite the file<br>> PW/stress.f90 with the one I've attached (and recompile pw.x).<br>> <br>> Hope this helps.<br>> <br>> -- <br>> Lorenzo Paulatto<br>> SISSA & DEMOCRITOS (Trieste)<br>> +39 040 3787 511<br>> http://people.sissa.it/~paulatto/<br>> <br>> <br>> ----------------------------------------------------------------<br>> SISSA Webmail https://webmail.sissa.it/<br>> Powered by SquirrelMail http://www.squirrelmail.org/<br><br /><hr />Connect to the next generation of MSN Messenger <a href='http://imagine-msn.com/messenger/launch80/default.aspx?locale=en-us&source=wlmailtagline' target='_new'>Get it now! </a></body>
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