Hello PWSCF users I used the following flags to control relaxation procedure :
etot_conv_thr = 1.0E-9 , forc_conv_thr = 1.0D-4 , but the program reaches to end before satisfying those conditions together .Also nstep was a big number like 2000. What seems to be the problem? Is there any thing else I should care of it? Best regards, Payam Norouzzadeh -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120328/195f1445/attachment.htm
