[Wien] How to calculate the electrostatic potential ?

[蔡孟秋]

Dear Robert:

    Thanks alot for you.

    I have calculated the x lapw0 and get the case.vtotal . How to deal with it?

I want to plot the electrostatic potential along the z axis?

 

 

Sincerely yours,

MengQiu
 
> From: rolask at theochem.tuwien.ac.at
> To: wien at zeus.theochem.tuwien.ac.at
> Date: Tue, 21 Jul 2009 11:22:52 +0200
> Subject: Re: [Wien] How to calculate the electrostatic potential ?
> 
> 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
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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