[Wien] XCPOT3-error in lapw0 calculation

[Peter Blaha]

Could it be that you are using a very old WIEN version ?

> /Dear sir,/
> /    /
> /     I had met an error message like/
> /             XCPOT3-error.
> // 
> //      in lapw0.error file, it said that
> // 
> //    'SETFF1' - ifft too small in xcpot3
> //    'SETFF1' - 2*(KKK+1) LARGER THAN IFFT PARAMETERS IN XCPOT3
> //    'SETFF1' - KKK=   0  46   1
> //    'SETFF1' - IIx=   0  46   1
> //    'SETFF1' - IFFT=  90  90  90
>   And I increase Rkmax and Gmax , but it doesn't work./
> /  What I should do ?/
-- 

                                      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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