Hi Could we do all-electron relaxation or variable-cell relaxation by QE ? Using pw.x we need to specify pseudo-potentials but we are going to do all-electron relaxation and letting core electrons to be optimized the same as valence ones. We appreciate any comment and help to do it in advance.
-- Sincerely Yours David G. James Cook University -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121213/4790573a/attachment.html
