Dear Nicola Is it related to nstep I chose nstep = 5000, should it be more or less ?
On Thu, Jul 10, 2008 at 12:21 PM, Nicola Marzari <marzari at mit.edu> wrote: > Mansoureh Pashangpour wrote: > > dear Nicola > > this is ekinc for end of minimization I found it small after verlet > dynamics > > ekinc : 0.10064 0.10064 (AU) > > ekin : 144.72166 144.72166 (AU) > > epot : -473.07863 -473.07863 (AU) > > totel energy : -280.01088 -280.01088 (AU) > > > > why they are different with > > > scf: total energy = -243.33284101 Ry > > > It is actually (very) large, and it needs to be well below 10-5 au. > > If after that it's still different, try something easy - a hydrogen > molecule, and go from there. > > In any case, the fact that the cp calculation has a much lower energy > than pwscf means that probably something incorrect is going on. As > mentioned, try very simple things, and move up from there. > > > nicola > > -- > --------------------------------------------------------------------- > Prof Nicola Marzari Department of Materials Science and Engineering > 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA > tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu > _______________________________________________ > 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/20080710/fb39a66f/attachment-0001.htm
