[Pw_forum] OPIUM pp *.ncpp files error in pw.x to Prof. Paolo Giannozzi

明文美 iphyboy at hotmail.com
Tue Sep 2 16:13:16 CEST 2008


> Date: Tue, 2 Sep 2008 10:55:27 +0200> From: giannozz at democritos.it> To: pw_forum at pwscf.org> Subject: Re: [Pw_forum] OPIUM pp *.ncpp files error in pw.x to Prof. Paolo Giannozzi> > 明文美 wrote:> > > thanks for you kind reply, actually I want to calculate > > electron-interaction in metallic ZrNi2Ga,> > but ultrasoft pseudopotential yields somewhat bad results> > any evidence that the "somewhat bad results" are due to the> pseudopotentials?
 
   Still some imaginary frequencies as I encountered before, which disappear after I switch to NCPP 
 
 
> -- > Paolo Giannozzi, Democritos and University of Udine, Italy> _______________________________________________> Pw_forum mailing list> Pw_forum at pwscf.org> http://www.democritos.it/mailman/listinfo/pw_forum
_________________________________________________________________
谈话枯燥无味?让MSN魔法书来点缀您的MSN!
http://im.live.cn/emoticons/?ID=6
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080902/68cf33b1/attachment.htm 


More information about the Pw_forum mailing list