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<BR><BR>> Date: Tue, 2 Sep 2008 10:55:27 +0200<BR>> From: giannozz@democritos.it<BR>> To: pw_forum@pwscf.org<BR>> Subject: Re: [Pw_forum] OPIUM pp *.ncpp files error in pw.x to Prof. Paolo Giannozzi<BR>> <BR>> 明文美 wrote:<BR>> <BR>> > thanks for you kind reply, actually I want to calculate <BR>> > electron-interaction in metallic ZrNi2Ga,<BR>> > but ultrasoft pseudopotential yields somewhat bad results<BR>> <BR>> any evidence that the "somewhat bad results" are due to the<BR>> pseudopotentials?<BR>
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Still some imaginary frequencies as I encountered before, which disappear after I switch to NCPP <BR>
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<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><br /><hr />使用新一代 Windows Live Messenger 轻松交流和共享！ <a href='http://im.live.cn/' target='_new'>立刻下载！</a></body>
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