Dear Nicola I've got experience with CP for H2O. It is simple but I couden't find the best way to run CP for my system
On Thu, Jul 10, 2008 at 12:28 PM, Mansoureh Pashangpour < mansourehp at gmail.com> wrote: > 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/e372feeb/attachment.htm
