[Wien] force convergence
Stefaan Cottenier
Stefaan.Cottenier at fys.kuleuven.ac.be
Fri Jun 18 12:56:50 CEST 2004
> > After I did "run_lapw -i 50 -fc 0.001", the job stoped
> > after 19 iterations,
In addition to what Jeff wrote: -fc 0.001 is a very strong criterium. I
cannot imagine that you need to have forces that are so precise. You're
lucky if you needed only 19 iterations for this. With -fc 0.1 you
usually get sufficient accuracy, and it will take much, much less
iterations.
Stefaan
More information about the Wien
mailing list