[Wien] How to calculate the electrostatic potential ?

[蔡孟秋]

Dear Robert:

   Thank you very much. 

   But I see the case.in0 file. 

TOT   11    (5...CA-LDA, 13...PBE-GGA, 11...WC-GGA)
NR2V      IFFT      (R2V)
  30  30 270    2.00    min IFFT-parameters, enhancement factor

 

It has not be the switch?

 

 

Sincerely yours

 

Cai

 
> From: rolask at theochem.tuwien.ac.at
> To: wien at zeus.theochem.tuwien.ac.at
> Date: Tue, 21 Jul 2009 09:18:41 +0200
> Subject: Re: [Wien] How to calculate the electrostatic potential ?
> 
> Hi,
> you can generate it with lapw0, use corect switch in the first line of in0, it is in manual.
> 
> regards
> 
> Robert
> 
> On Tuesday 21 July 2009 05:08:23 蔡孟秋 wrote:
> > 
> > Dear wien user:
> > 
> > I want to get the electrostatic potential in a crystal along the z-axis. Please tell me how to di it. Thank you in advance!
> > 
> > 
> > 
> > MengQiu Cai
> > 
> > _________________________________________________________________
> > 与任何您希望的人分享您的回忆。
> > http://www.microsoft.com/china/windows/windowslive/products/photos-share.aspx?tab=1
> 
> 
> 
> -- 
> Dr Robert Laskowski
> 
> Vienna University of Technology, 
> Institute of Materials Chemistry, 
> Getreidemarkt 9/165-TC, A-1060 Vienna
> 
> tel. +43 1 58801 15686
> Fax +43 1 58801 15698
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

_________________________________________________________________
上Windows Live 中国首页，下载最新版Messenger！
http://www.windowslive.cn
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090721/b82f9909/attachment.htm>