[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

Paolo Giannozzi, Democritos and University of Udine, Italy

More information about the users mailing list