[Wien] vol opt problem

[Stefaan Cottenier]

> 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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