[Pw_forum] vc-relax with diverging SCF error
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
Paolo Giannozzi, Democritos and University of Udine, Italy
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