[Pw_forum] CP Help

Amar Singh amarsingh122014 at rediffmail.com
Wed Jan 31 07:50:08 CET 2018


Dear Friends,​I am trying to understand CP-MD to optimize a structure at room temperature. Right now, I am struggling to understand the parameters like emass, emass cutoff, ion velocities and nrb etc and how to optimize (decide) their best possible values for a certain case. I would be thankful if anyone can suggest some reference for it, as I have already gone through CP user guide and few I/P files available online, which only use certain values of these parameters to run different examples. thanksAmar​DMGR, Chennai.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180131/8266554e/attachment.html>


More information about the users mailing list