[Pw_forum] external electric field in atomic all-electron calculations
marchywka at hotmail.com
Tue Feb 4 14:47:14 CET 2014
> 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
> 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
> 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
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