[Pw_forum] minimization in CP molecular dynamics
Nicola Marzari
marzari at MIT.EDU
Thu Jul 10 10:51:48 CEST 2008
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
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Prof Nicola Marzari Department of Materials Science and Engineering
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