[Wien] SCF with force convergence

Stefaan Cottenier stefaan.cottenier at fys.kuleuven.ac.be
Fri May 6 13:52:05 CEST 2005


> When I run SCF with the option force convergence I get an error message 
> "Force convergence not possible. Forces not present". With other (charge 
> & energy) options SCF works okay.
> Could you suggest where I might have gone wrong?

You are probably using a structure where there are no atoms with a free 
parameter in their coordinates (like bcc-Fe, or TiC). There no forces in 
such case, and force convergence as criterium is not applicable.

Stefaan



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