On Monday 24 July 2006 16:52, Luke Thulin wrote: > I think my trouble is from the atomic positions, since I am trying to > model a strained crystal. The manual says that could cause the error.
the manual doesn't say anything like this > I just thought it was odd that the scf calculation had no trouble. I > made the convergence threshold (ethr) more stringent for the nscf > and there was no error this time. Does that make any sense? no, it doesn't -- Paolo Giannozzi Phone: +39/050-509876 DEMOCRITOS and SNS Fax: +39/050-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy
