[Wien] X-ray spectra

[Peter Blaha]

I would not know why xspec should not work for more than 2 atoms. No need
to redimension,....

Possible explanation: Could it be that your 3rd atom is H ? It does not
have a core state, thus no X-ray spectrum is possible or similar, for O
only 1s core state (not 2p is possible).

On the other hand it could be that the presence of H "crashes" the
calculation of the core states. I never tested xspec in the presence of H.

Please test once more. In case you really think it is a problem with our
code due to H, send   struct, *.in*, case.qtl files "tarred" to my
private email.

> The case I'm trying has 4 inequivalent
>
> atoms. When I'm doing calculations of
>
> X-ray spectra for the first 2 atoms
>
> txspec works with no problems. The
>
> program txspec fails when I'm trying
>
> the 3rd and the 4th atom:
>
> Start INITXSPEC
>
> INIT_XSPEC - done
>
> 0.00u 0.02s 0:00 22% 0+4k 7+19io 0pf+0w
>
> Start TETRA
>
> LEGAL END TETRA
>
> 0.26u 0.13s 0:00 90% 0+10k 110+61io 0pf+0w
>
> Start TXSPEC
>
> forrtl: severe (64): input conversion error, unit 20, file /home/users3/cmt/gotsis/wien2k/KH2PO4/KH2PO4.struct
>
> cannot read in txspec
>
> 0.04u 0.03s 0:00 58% 0+6k 16+27io 3pf+0w
>
> > stop error txspec xspec.def
>
> 0.35u 0.22s 0:00 78% 0+8k 133+115io 3pf+0w
>
> On the other hand, the manual example
>
> TiC (which I tested extensively) has
>
> 2 atoms. It looks like, I should
>
> change dimensioning parameters and
>
> recompile in order txspec to work for
>
> cases with more than 2 atoms. Is this
>
> the cause of the failure? If yes, then
>
> which parameter in txspec specifies
>
> number of atoms?
>
> Regards,
>
> Harry Gotsis
>
>
>
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                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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