Thanks! If I am right, the electrostatic potential should be V_h + V_ion-ion + V_core (the potential due to the core of atom, -Z*erf(|r-R|/R)/|r-R|). In the PW code, I can find vrs, vr, V_loc, V_ltot, V_h, V_xc and so on. But I can't find the variables defining corresponding potentials of V_ion-ion and V_core. has anyone ever done this before? Thank you! liping
Axel Kohlmeyer wrote: >On Sun, 19 Feb 2006, Liping YU wrote: > >LY> Dear PWSCF users, >LY> Does anybody know how to write out electrostatic potential from PWSCF >LY> quickly? Thanks! > >please have a look at example05 (where the charge density is written >out) and then just look up the corresponding plot number in >Doc/INPUT_PP. > >a. > > >LY> liping >LY> _______________________________________________ >LY> Pw_forum mailing list >LY> Pw_forum at pwscf.org >LY> http://www.democritos.it/mailman/listinfo/pw_forum >LY> > > >
