[Wien] Total potential

[Javad Hashemifar]

> > In UG it is mentioned that file case.vcoul contains the coloumb and the
> total
> > potential and for plotting total potential using lapw5 one has to split
> this
> > file manually. But after looking at this file I could not find two separate
> > coloumb and total potenitial part and only there is a  TOTAL POTENTIAL part
> > and
> > a TOTAL POTENTIAL IN INTERSTITIAL part.
> > How I can split this file to TOTAL and COLOUMB potential part?
> 
> Please check the "update" page of www.wien2k.at.
> 
> lapw0 writes now 3 different files for the total, vcoul and vxc potentials.

dear Prof. Blaha,
Thanks for the answer. I have used the new lapw0 with switch R2V in case.in0
and as you mentioned 3 files was genereated (case.r2v case.vcoul case.vtotal)
case.vcoul seems to be the same as before but unfortunately case.vtotal is
empty!!. I have tested it for two different systems and in both cases it is
empty. I should note that I am using the new version Wien2k_03. Please tell me
how I can obtain the total potential.

Best regards,
Javad Hashemifar



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Javad Hashemifar                                      phone : ++49-30-8413 4804
Permanent : Physics Department, Isfahan University of Technology, Isfahan, Iran
Current : Fritz-Haber-Institut der MPG, Faradayweg 4-6, D-14195 Berlin, Germany
e-mails:  hashemi at fhi-berlin.mpg.de          &          hashemifar at ph.iut.ac.ir
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