[Wien] Error in LAPW0

[Gavin Abo]

As the error shows, the IFFTz value of 2 is less than 2*(KKKz+1) = 4, 
where KKKz is 1. In case.in0, you could increase the IFFTz or IFFTfactor 
or the recommend way is to set all three values of IFFTx,y,z to 0 to let 
Wien2k try to redetermine the values for IFFTx,y,z.

On 6/30/2013 6:49 AM, Tuo Cai wrote:
>
> Dear wien2k users,
>
> I have calculated a structure of 66 atoms, however, when it run in 
> lapw0, error was coming.
>
> Error in LAPW0
>  'SETFF1' - ifft too small in xcpot3
>  'SETFF1' - 2*(KKK+1) LARGER THAN IFFT PARAMETERS IN XCPOT3
>  'SETFF1' - KKK=   0   0   1
>  'SETFF1' - IIx=   0   0   1
>  'SETFF1' - IFFT=  20****   2
>
> Thanks a lot!
>
> Tuo Cai
>
> --
> ???????????????????????????
> Tuo Cai (Ph.D. candidate 2011)
> Materials Fatigue and Fracture Division, 
> <http://www.synl.ac.cn/org/mat/zzf.asp>
> Shenyang National Laboratory for Materials Science, 
> <http://www.synl.ac.cn/>
> Institute of Metal Research, Chinese Academy of Sciences, 
> <http://www.imr.cas.cn/>
> 72 Wenhua Road, Shenyang, 110016, P. R. China
> Tel: +86-24-83978023
> Email: tcai11b at imr.ac.cn <mailto:tcai11b at imr.ac.cn>; tuocai at gmail.com 
> <mailto:tuocai at gmail.com>
> ???????????????????????????

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