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

[Emmanuel Betranhandy]

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

----- Original Message ----- 
From: "Peter Blaha" <pblaha at zeus.theochem.tuwien.ac.at>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Friday, November 21, 2003 2:21 PM
Subject: Re: [Wien] using of Wien functions such as x spectra or elnes
spectra


> > Certain programs seem do not work at all, or produce errors ... I can
not calculate x (absorption or emission) spectra because the txspec does not
work, even if the calculations seems to be good ... How to proceed ?
>
> Certain users don't know how to use these programs. Other's can.
>
> If you do not provide more info, definitely nobody can help you.
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> 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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