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
