Thnak you for your answers. Valentina Valentina Dellac? Group Materials Labs PA&CT ? Materials CAE Development & Virtual Analysis
? Centro Ricerche Fiat S.C.p.A. Sede legale e amministrativa: Strada Torino, 50 10043 Orbassano (TO), Italia Tel? +39 011 9083138 Fax +39 011 9083666 www.crf.it -----Messaggio originale----- Da: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] Per conto di Paolo Giannozzi Inviato: sabato 22 marzo 2014 09:55 A: PWSCF Forum Oggetto: Re: [Pw_forum] electrostatic potential On Fri, 2014-03-21 at 22:19 +0530, Sridhar Sadasivam wrote: > I think V_bare means the potential due to the nuclei more exacty: the local part of the pseudopotential, without the nonlocal part > and V_hartree is the potential due to electrons the electrostatic potential of the charge density, as usually defined > The units of the potential are in Ry. "potentials" are actually multiplied by e, so they are "potential energies" Paolo > Sridhar > Purdue University > > > On Fri, Mar 21, 2014 at 10:00 PM, DELLACA' Valentina (CRF) > <valentina.dellaca at crf.it> wrote: > Dear all, > > In my understanding, to plot the electrostatic potential of a > crystal one needs to perform a post processing run with pp.x, > with plot_num=11. I was wondering the exact meaning of the > V_bare and V_H potential, and in which units the results > come out. > > Thanks a lot! > > Valentina > > > > Valentina Dellac? > Group Materials Labs > PA&CT ? Materials CAE Development & Virtual Analysis > > > > Centro Ricerche Fiat S.C.p.A. > Sede legale e amministrativa: Strada Torino, 50 > 10043 Orbassano (TO), Italia > Tel +39 011 9083138 > Fax +39 011 9083666 > > www.crf.it > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum