Thanks... Obviously I did not check the manual carefully enough. I will also check the positions.
Marcos > On Tuesday 21 February 2006 17:49, Marcos Verissimo Alves wrote: > >> from cdiaghg : error # 126 >> info =/= 0 > >> What could be the trouble? > > from the manual: > ----------- > - pw.x stops with error in cdiagh or cdiaghg. > Possible reasons: > - serious error in data, such as bad atomic positions or bad crystal > structure/supercell; > - ... > ----------- > I checked your data with the (in)utility "dist.x" (see the > header of pwtools/dist.f) and it says that the shortest C-C > distance is 0.00362A > > Paoo > > -- > Paolo Giannozzi e-mail: giannozz at nest.sns.it > Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 > Piazza dei Cavalieri 7 I-56126 Pisa, Italy > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
