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