On Wed, Jul 8, 2015 at 4:35 PM, Ahmad.Ziaee <[email protected]> wrote:
> > > I have optimized with rigid cell parameters at first and then I wanted to > let the cell to relax but after some scf step I receive the below error: > > > Error in routine rgen (31367): > > too many r-vectors > > there is something very wrong in your calculation. The number between brackets is the number of atom-atom distances smaller than an internally computed value. It should be at most a few tens, not 31367. Look in your outputs for something weird, such as e.g. an exceptionally small unit cell Paolo -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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