[Pw_forum] GaAs surface with fractional charges H Zval=1.25, very large estimated scf accuracy

[Paolo Giannozzi]

On May 10, 2012, at 12:57 , Magdalena Birowska wrote:

> I am trying to relax a surface slab of GaAs which has 72 atoms.

mixing_mode='local-TF' should yield the best performances for
surfaces

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222