Yuehua, You should continue (restart) the relaxation with increased nstep. Basically, you can set nsetup to a bigger value, say, 100-200 as it has no harm because relaxation will stop as soon as convergence is reached. In my case, I always set nstep to 200 for my complex structrue.
Huiqun Zhou @Earth Sciences, Nanjing University ----- Original Message ----- From: xu yuehua To: PWSCF Forum Sent: Friday, November 30, 2007 7:36 PM Subject: [Pw_forum] how to continue my relax job hi everyone here : i have another question about how to continue my relax job.for i set the nstep is 50, too small ,and can not acheive convergence,and i want to continue by adding the nstep,how to do with it ? is it to add the restart option in input file? in general ,how many step i should to add? i wish your help thank you ! -- Xu Yuehua physics Department of Nanjing university China ------------------------------------------------------------------------------ _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20071203/69f12b6c/attachment.htm
