[Pw_forum] external potential and partial wavefunctions

[Guido Fratesi]

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