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
--
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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: tcai...@imr.ac.cn <mailto:tcai...@imr.ac.cn>; tuo...@gmail.com
<mailto:tuo...@gmail.com>
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