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

[buero at luitz.at]

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 ?
> Thank you very much


Seems you are running an old version of WIEN97. I know that in a
particular release there was a bug and you had to start the last part of
"xspec chain" by hand or do it all by hand:

x initxspec
x tetra
x txspec
x lorentz


You should upgrade or do hand-weaving ,-)

Best
  Joachim

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