[Pw_forum] external potential and partial wavefunctions

Zhiping Yin yinzping at gmail.com
Thu Mar 22 19:11:14 CET 2007

Dear PWscf users,

In PWscf, one can get out the  1=total potential V_bare+V_H + V_xc
 !                                           2=local ionic potential
 !                                           3=local density of
states at e_fermi
 !                                           4=local density of
electronic entropy
 !                                           5=STM images
 !                                           6=spin polarization
 !                                           7=|psi|^2 (See below)
 !                                           8=electron localization
function (ELF)
 !                                           9=planar average of all |psi|^2
 !                                          10=integrated local
density of states (ILDOS)
 !                                                    from emin to
emax (emin, emax in eV)
 !                                                      if emax is
not specified, emax=E_fermi
 !                                           11=the V_bare + V_H potential

I am trying to get out the external potential. However, none of the
plot number seems to be the external potential. Anyone knows how to
get it? For the wavefunction, I cannot use "vi" or  "more". What is
the format of the wavefunction file "case.wfc"?. How to project to
wavefunction to s, p, d, etc like component? Thanks very much.

Zhiping Yin

Zhiping Yin
graduate student
department of physics
UC Davis

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