[Wien] XCPOT3-error in lapw0 calculation

[Peter Blaha]

Did you increase RKMAX during scf ?

Anyway, increase GMAX in case.in2(c).

yukihiro_okuno at fujifilm.co.jp schrieb:
> Dear Wein2K Users.
> 
> I'm now starting the Wien2K calculation.
> But in the process of lapw0,
> I had met the 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
> 
> What is problem about this error and how should I correct my input file.
> 
> Sincerely.
> 
> Yukihiro Okuno.
> 
> 
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: 
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