[Wien] Failed SCF calculation in the 1st iteration using 12.1 version of the WIEN2K

[Peter Blaha]

So you find   NANs for the WARPING lines, which hints where the problems come from.

I suspect that case.vns will NOT contain readable numbers for the fourier coefficients
(search for "PW" in this file and check).

In essence, lapw0 seems to have failed, and probably this is due to problems with the fft-library.

There were postings on the mailing list about the problem with the fftwpack library (i.e. in
case you are not using FFTW2 or FFTW3) and also a fix.

Am 02.10.2012 09:11, schrieb yedu kondalu:
> Dear Prof. Blaha,
>
>     I have checked case.scf1 and case.output1 and observed that no eigen values printed in case.scf1 after LAPW1 END and WARPING = NaN instead of a finite value in case.output1,
> which leads to fail the job without performing LAPW2 step in the first iteration.  How to rectify this problem ?
>
> I didn't face this problem very few cases but most of the cases (about 15 compounds) I come across this problem.
>
> In the previous mail the matrix size is same in two versions of the WIEN2k, its a typo error when I copied from the terminal (sorry for the typo error).
>
> Thanking you sir,
>
>
>     Regards
> Yedukondalu
>
>
>
>
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>

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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