[Wien] Forces and atom coordinates

Stefaan Cottenier Stefaan.Cottenier at fys.kuleuven.ac.be
Wed Sep 15 10:35:01 CEST 2004


> can anyone tell me which one of the equivalent atom coordinates the global
> frame force components refer to ?
> Is it the first atom coordinates for each inequivalent atom  in the
structure
> file?

Yes. And this is also the position that is printed as :POS in case.scf.

Stefaan




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