[Pw_forum] question about relax
Nicolas Mounet
mounet at MIT.EDU
Wed Jan 19 03:28:56 CET 2005
Dear Xiyong,
I guess you should just increase nstep (in the namelist control). It is
the maximum number of scf steps. Try nstep=100 ...
Nicolas
xywu wrote:
>
> Dear All,
>
> I used pw.x to perform ionic relaxation (relax).
> But i find the progam end when scf cycles is 50 whether bfgs
> converged or not.
>
> eg. the calculation stops at : " number of scf cycles = 50
> number of bfgs steps = 47". But the optimized structure is not
> obtained.
>
> What's the matter with it.
> Please give me some advice.
> Thank you in advance!
>
--
Nicolas Mounet
Prof. Marzari's Group
Department of Materials Science and Engineering
13-4084 Massachusetts Institute of Technology
77 Massachusetts Avenue
Cambridge MA 02139 USA
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