________________________________ > Date: Tue, 4 Feb 2014 10:56:26 -0200 > From: fabio.campolim at gmail.com > To: pw_forum at pwscf.org > Subject: [Pw_forum] external electric field in atomic all-electron > calculations > > Dear PW users, > > I would like to measure the effect of an external electrical field on > the wavefunctions of core electrons, like very small charge > displacements. > > I understand "atomic" calculates all-electron isolated atoms but I find > no options for external field on that one.
For JDFTX anyway I just made fhi files with no pp/projectors :) Not sure if that works here but it should be easy to modify if not ... > > On the other hand, PW does include external field but as far as I know > only calculates (frozen-core) valence electron orbitals. > > Is this correct? Any suggestions? > > Thanks in advance, > Fabio Campolim > Ph.D. Student, > Nanosciences and Advanced Materials postgraduate program > UFABC - Universidade Federal do ABC, Brazil > > _______________________________________________ Pw_forum mailing list > Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum >