[Wien] phonon calculation

Stefaan Cottenier Stefaan.Cottenier at UGent.be
Tue Sep 27 09:08:31 CEST 2011


> I have another problem. After running 'min ....', I got a structure with
> very small force. However, when I do another calculation with the
> structure I got, the total force on each atom becomes very large. What
> is the reason for this?

Check whether it mentions partial forces or total forces at the end of 
the :FOR or :FGL lines. Probably your calculation with large forces was 
done withouth -fc, and lists only the partial forces. Add another 
iteration with TOT changed to FOR in case.in2(c) (which is what -fc does 
in its last iteration).

Stefaan


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