[Wien] How to calculate the electrostatic potential ?

[Robert Laskowski]

Hi,
you said that you want Coulomb potential, which is in vcoul.
For plotting use lapw5, it can also generate 1d data, again refer to wien2k manual for 
details, lapw5 section and lapw0 R2V switch.

regards

Robert

On Tuesday 21 July 2009, 蔡孟秋 wrote:
> 
> 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 ˛ĚĂĎÇď 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 ˛ĚĂĎÇď 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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> > 
> > 
> > -- 
> > 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
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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 15675
Fax  +43 1 58801 15698