[Wien] Vol opt problem

[swati@rcais.org.in]

Dear Prof Blaha & Cottenier


  Thanks for your suggestion.
I have got better results in volume optimisation curve by using 20000
k-points, by condition, changing my cut-off value from -8 to-6
(RMT=2.00,Rkmax=8.00) though a little bit scatter in optimised position in
case of Aluminium. As a result of –6 cut-off 0.001313 amount of charge
comes out in outer sphere where as in case of –8, it is zero. So plz
suggests me which one is more acceptable.
In different conditions like Rmt=2.25,2.50.1.80 & Rkmax=6.50,7.00,
7.50,9.00, k-points=10000,15000,30000,40000,5000, I face the same problem
with the curve.

Swati

> 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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