On Monday 08 November 2004 14:08, Jose C. Conesa wrote: > [...] after the second scf cycle is finished and the second cycle > of dynamics begins, the following lines ending in error appear: > [...] > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from checkallsym : error # 2 > not orthogonal operation > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
this error disappears if the cutoff is raised or if the time step is reduced. So maybe it is just the check that is too paranoid. BTW: using variable-cell for crystalline GaP is a waste of time Paolo -- 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
