[Wien] inst file editing

[Peter Blaha]

> I was just trying to optimise my cell to a volume smaller or equal to the
> experimental value. My derivations now are giving me a value ~ 0.02Ang larger.
> So I tried to reduce the core size to see if that would help.
> I would appreciate your suggestions on the best way of getting smaller
> optimised volumes  for a FCC cell .

This ougth to be an "ab initio" method. Hopefully, what comes out is what 
a particular DFT-functional gives. You must not fiddle around and make a 
"bad" calculation, just to obtain better agreement with experiment.

PS: 0.02 Ang seems very close to exp., much better than you can expect in 
most cases.

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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