[Wien] inst file editing

[Chandrika]

Thanks Peter. I will follow your advice.
Best wishes
Chandrika


>> 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
> --------------------------------------------------------------------------
> 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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