[Pw_forum] how to continue my relax job

[Lorenzo Paulatto]

On Fri, November 30, 2007 12:36, xu yuehua wrote:
> hi everyone here :
> i have another question about how to continue my relax job.for i set the
> nstep is 50, too small ,and can not acheive convergence,and i want  to
> continue
> by adding the nstep,how to do with it ?
> is it to add the restart option in input file?
> in general ,how many step i should to add?
> i wish your help
> thank you !

dear Xu Yuehua,
you should put
  restart_mode = 'restart'
in the &control section of your input and rerun the calculation.

I'm not sure how it works for relax, so, to be sure, I would replace the
initial atomic positions with the lower energy ones I obtained during the
incomplete relaxation (they are listed in the output).

If for some reason restart doesn't work you can do it by hand, replacing
atomic positions with the better ones in your input and starting from
scratch. You will loose a bit of time during the first few iteration, but
it always work.

goodbye

-- 
Lorenzo Paulatto
+39 040 3787 511
http://people.sissa.it/~paulatto/


----------------------------------------------------------------
  SISSA Webmail https://webmail.sissa.it/
  Powered by SquirrelMail http://www.squirrelmail.org/