Dear Paolo Thank you for reply.
With ecut = 72 Ry , I repeated the simulation five times. The simulation proceeded several scf iterations and several bfgs iterations but the jobs were never finished. ( I attached one of the out puts. ) Is it possible the ecut is so great that RAM is not sufficient for 3-atoms cluster ? Best regards. Reza.Shidpour SUT -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100913/09d10f15/attachment-0001.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: Au3_relax_6.out Type: application/octet-stream Size: 53837 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100913/09d10f15/attachment-0002.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: Au3_relax.in Type: application/octet-stream Size: 772 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100913/09d10f15/attachment-0003.obj
