[Wien] error in lapw0

[Peter Blaha]

Why don't you use the suggestions from setrmt during initialization (or first 
point in structgen/w2web) ?

a) All Radii of a particular atom must be the same. So choose ALL Oxygen 
spheres the same.
b) H spheres should be "half" as big as their partners. So with a O2-H distance 
near 1.7 bohr choose 1.15 and 0.55 (or similar).

Then run a "complete" initialization!! Don't "skip" certain steps (like 
dstart), otherwise case.in0 might not be correct and you get your error in lapw0

Igor Djerdj schrieb:
>  
> 
> Dear all,
>  I am trying to perform calculation on the system which comprises V, O 
> and H.  I took into account tips and tricks which are written in the 
> manual or faq regarding Rmax =3 or 4, Gmax up to 25, and I adjusted RMT 
> in order to get gmin<gmax. The latter condition is fullfiled if I choose 
> for RMTs:
> V 1.77
> O1 1.12
> O2 0.89
> O3 1.12
> H  0.8.
> H is attached to O2. Especially, RMt of H and O2 are very sensitive to 
> condition gmin<gmax. Then I run scf and meet after 1 cycle with the 
> error in lapw0:
> IFFT TOO SMALL IN XCPOT3
> 2*(KKK+1) LARGER THAN IFFT PARAMETER IN XCPOT3
> KKK  0 54 0
>         0 54 0
> IFFT 108 108 80.
> What should I do?
> Regards,
> Igor
>  
> 
>      
> 
> 
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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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