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. 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140204/7475d015/attachment.html
