[Wien] XCPOT3-error in lapw0 calculation

yukihiro_okuno@fujifilm.co.jp yukihiro_okuno at fujifilm.co.jp
Tue Nov 28 13:28:50 CET 2006


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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