[Pw_forum] nstep for CPMD average physical quantities

[Paolo Giannozzi]

On Mar 4, 2011, at 1:48 , Riping WANG wrote:

> For QE-CPMD calcualtion, Could any told me how many nstep
> keeping is necessary to get average physical quantities?

>

the lenght of the simulation (nstep*dt) is more important than
the number of steps. The answer depends upon the system
and the physical property you want to calculate. The longer,
the better, but in first-principle MD one typically cannot afford
more than a few tens of ps.

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222