Dear sir / madam, I am a new user of pwscf. I know that pw can do molecular dynamics. What is the difference between that and CPMD?
Besides, do you know how to restart the run in pw.x? For example, if I have made a run of 400 steps with dt = 20 atomic time unit, but now I find it insufficient. I need the run to have 2000 steps, say. Do I have any method to proceed the run without doing it from the first step again? Lawrence. _______________________________________ YM - ???? ??????????????????????????????????????????? http://messenger.yahoo.com.hk -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20070104/f365bc2a/attachment.htm
