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Dear Profs Gionazzi and Kucukbenli,<BR>
<BR>
Thanks very much for your suggestions. I will be revising my input and work accordingly.<BR>
<BR>
reagrds<BR>
<BR>
Elie Moujaes<BR>
University of Nottingham<BR>
NG7 2RD <BR>
UK<BR> <BR>> Date: Mon, 12 Jul 2010 15:48:55 +0200<BR>> From: giannozz@democritos.it<BR>> To: pw_forum@pwscf.org<BR>> Subject: Re: [Pw_forum] Negative pressure during vc-relax<BR>> <BR>> Paolo Giannozzi wrote:<BR>> <BR>> >> As you can see I have used a convergence threshold for electrons of the <BR>> >> order of 10^-2 <BR>> > <BR>> > way too small<BR>> <BR>> I meant: too big, you should use something like the<BR>> default (10^{-6})<BR>> <BR>> P.<BR>> -- <BR>> Paolo Giannozzi, Democritos and University of Udine, Italy<BR>> _______________________________________________<BR>> Pw_forum mailing list<BR>> Pw_forum@pwscf.org<BR>> http://www.democritos.it/mailman/listinfo/pw_forum<BR> <br /><hr />Get a new e-mail account with Hotmail - Free. <a href='http://clk.atdmt.com/UKM/go/197222280/direct/01/' target='_new'>Sign-up now.</a></body>
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