[Wien] error in c/a optimization.

[Peter Blaha]

What are the IFFT parameters in your case.in0 file ?

Did you initialize with a very small RKMAX and increase it later on dramatically ?

Eventually put 0 0 0 2.0 into case.in0

Am 21.11.2010 08:12, schrieb susanta mohanta:
> Dear Wien2k users,
>
>                              I am getting an error message like this while
> c/a optimization of a hexagonal system. I could not figure it out what it
> means ? Any suggestion will be appreciated.
>
> Error in LAPW0
>
> 'SETFF1' - ifft too small in xcpot3
>
> 'SETFF1' - 2*(KKK+1) LARGER THAN IFFT PARAMETERS IN XCPOT3
>
> 'SETFF1' - KKK= 0 0 30
>
> 'SETFF1' - IIx= 0 0 30
>
> 'SETFF1' - IFFT= 36 36 60
>
>
>
> with sincere regards
>
> susanta
>
>
>
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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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