[Wien] vol opt problem

[Peter Blaha]

And in addition: don't use RKMAX=9.5 for fcc Al ???

Stefaan Cottenier schrieb:
>> I am a new wien user. I face a problem with fcc Al (Cell parameter
>> a=b=c=3.972ang.Space grp 225,K points 2000,Rkmax 9.5)
> 
> Is 2000 your number of k-points in the full BZ (=input you gave in  
> kgen) or in the irreducible part (=nr. of lines in case.klist)? If it  
> is in the full BZ, then this is definitely too low for a metal. You  
> need something like 20000 (20x20x20 mesh).
> 
>> One more question, is it possible to chage LAPW form from APW form in
>> case.in1 file in supercell calculation NOT MANUALLY ,by any command or
>> editing any file.
> 
> Not as far as I know. Why would you want to do that?
> 
> Stefaan
> 
> 
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                                       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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