[Pw_forum] external potential and partial wavefunctions

[Zhiping Yin]

Dear Guido,

Thanks very much! I am not sure the exact meaning of the "local ionic
potential" in Pwscf. Can you explain it in more details?

Best regards,
Zhiping Yin

On 3/23/07, Guido Fratesi <fratesi at mater.unimib.it> wrote:
> Dear Zhiping,
>
> ZY> In PWscf, one can get out the  1=total potential V_bare+V_H + V_xc
> ZY> !                                           2=local ionic potential
>
> Isn't "local ionic potential" the "external potential" you are looking
> for?
>
> ZY> I am trying to get out the external potential. However, none of the
> ZY> plot number seems to be the external potential. Anyone knows how to
> ZY> get it? For the wavefunction, I cannot use "vi" or  "more". What is
> ZY> the format of the wavefunction file "case.wfc"?. How to project to
> ZY> wavefunction to s, p, d, etc like component? Thanks very much.
>
> pw.x wavefunction files are binary files in an internal format. They
> correspond to array "evc" in the code.
> To project them, look for projwfc.x, INPUT_PROJWFC, and discussions on the
> forum like:
> http://www.democritos.it/pipermail/pw_forum/2006-November/005339.html
>
> Hope this helps.
>
> Guido Fratesi
>
> Dipartimento di Scienza dei Materiali
> Universita` degli studi di Milano-Bicocca
> via Cozzi 53, 20125 Milano, Italy
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-- 
Zhiping Yin
graduate student
department of physics
UC Davis