[Wien] How to calculate the electrostatic potential ?

[Robert Laskowski]

read the lapw0 section of wien2k manual. There you find all information.

Robert

On Tuesday 21 July 2009 11:13:11 蔡孟秋 wrote:
> 
> 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
> > > 
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> > 
> > 
> > -- 
> > 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
> > _______________________________________________
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> > Wien at zeus.theochem.tuwien.ac.at
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> 
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-- 
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