[Pw_forum] vc-relax with diverging SCF error

Paolo Giannozzi giannozz at democritos.it
Mon Aug 30 10:16:40 CEST 2010


Christopher O'Brien wrote:

> Is there anything terribly wrong with my input?

not that I see. Since the first step is very close to the
final equalibrium configuration, you may consider using
variable-cell damped dynamical matrix instead of bfgs

> Should I impose symmetry despite the addition of Al to the Cu lattice? 

you cannot "impose symmetry" if it isn't there

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy



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