Dear Dr.Fratesi Thank you for your attention. It reached to max number of steps while I set it 1000 and it is wired. The number of atoms in the system is 54. These lines are before the last SCF in output:
The maximum number of steps has been reached. End of BFGS Geometry Optimization Best regards,Payam Norouzzadeh -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120412/6a40b784/attachment.htm
