[Wien] using of Wien functions such as x spectra or elnes spectra

[Peter Blaha]

On Fri, 21 Nov 2003, Emmanuel Betranhandy wrote:

> I entered the coordinates of an hypothetical phase which was already
> minimized. Then, I initialized the calculation with RMT correction, and let
> a SFC cycle run: no bugs or problems in those calculations. In order to
> complete the study, I had tried to calculate some properties : the
> absorption and emission X spectra. After calculating the partial charge (x
> lapw2 -c -qtl) and look at the *.inxs file, I ran the spectra calculation
> with "Wien in a box" : the INITXSPEC and the TETRA programs are,
> respectively "done" and "LEGAL END(ded)". But, the next step TXSPEC returned
> TXSPEC - Error and "> stop error txspec xspec.def".
> I do not understand where is the mistake ... Is anybody can help me ?

You still do not tell us your secret, namely for which Nobelprice-winning
compound this calculation is AND how your input (inxs) file looks like.

Now I guess: Your element does NOT have a p-core state, but you requested a
spectrum involving a p-core state ??

Note: E.g. an Al 2p state is usually handled as valence !!! in WIEN.
If necessary, you can put that state manually into case.inc and just
run xspec again. But do NOT run an scf cycle with this input....

                                      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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