[Pw_forum] all-electron relaxation

David Grifith david.grifith at gmail.com
Thu Dec 13 13:48:26 CET 2012


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
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