[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





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