I am referring to page 52 of the manual that says pw.x stops with error: serious error in data, such as bad atomic positions or bad crystal structure/supercell;
So I was guessing that the strain was causing bad atomic positions. Anyway, I think I should start this case over from scratch in case I did something else wrong that I am overlooking. Luke giannozz at nest.sns.it wrote: >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 > > -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20060724/53f5d69a/attachment.htm
