[Pw_forum] external electric field in atomic all-electron calculations

Mike Marchywka 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 
> 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 
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