[Pw_forum] minimization in CP molecular dynamics

[Mansoureh Pashangpour]

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
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