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

[Jorissen Kevin]

Hi,
I'm not an experienced xspec user, but there are surely people on this ML who know more about it than I do.
Why don't you tell them what output xspec wrote, what was the last thing it did, and maybe also include your inxs-file?  Anything in the xspec error file?  Did you check the DOS produced by tetra, is it reasonable?
WIen in a box, you say - still using wien97?
 
Kevin.
 
 

	-----Oorspronkelijk bericht----- 
	Van: Emmanuel Betranhandy [mailto:betranha at icmcb.u-bordeaux.fr] 
	Verzonden: vr 11/21/2003 2:48 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] using of Wien functions such as x spectra or elnes spectra
	
	

	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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