[Pw_forum] external potential and partial wavefunctions
fratesi at mater.unimib.it
Fri Mar 23 09:27:45 CET 2007
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
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
Hope this helps.
Dipartimento di Scienza dei Materiali
Universita` degli studi di Milano-Bicocca
via Cozzi 53, 20125 Milano, Italy
More information about the users