Dear all, I performed scf cslculation but? end of the output file of scf appears this massage:
End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping . . . JOB DONE. what do I change in input file? for obtaining correct answer? Many thanks for your comments and suggestions, Regards, Somayeh Fotoohi ? -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120302/6c2df899/attachment.htm
