[Wien] error in c/a optimization.

[susanta mohanta]

thanks Prof Blaha for your prompt reply. Ifft parameters are 54 and 54 in
case.in0. I didn't change RKMAX at all (fixed at 8.0). I have noticed that
the charge leakage was 0.0026 so I changed the separation energy to -7.0
(default -6.00) and the calculation went away.

with sincere regards
susanta

On Mon, Nov 22, 2010 at 12:28 PM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> 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
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
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