[Pw_forum] Pw_forum Digest, Vol 28, Issue 38

[Lorenzo Paulatto]

On Fri, October 16, 2009 03:24, Q.J.Wang wrote:
>  The problem is when I redo the relaxation ,the value of 'Total force'and
>  the 'P' become large in every bfgs cycle .And at last shows error :

I see. Apart from a wacky initial configuration (you should check with
xcrysden..) I suspect you might have used the same outdir and prefix for
the two calculations, this usually produces some funny problems, can you
check?

regards


-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/



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