[Pw_forum] question about relax

[Nicolas Mounet]

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