[Pw_forum] vc-relax with diverging SCF error

[Paolo Giannozzi]

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