[Wien] Fwd: TELNES3 question

[Kevin Jorissen]

Hi ovidiu

Can you please send your calculation to my private e-mail?  I'll take a look.

(just zip it up and put in a Dropbox link or so.  Or, to send over email, do clean_lapw followed by rm *.out* then zip it up, to make it sufficiently small.)

The warnings you see can often be ignored, but the spectrum isn't supposed to be zero ;).


Cheers

Kevin



On Nov 16, 2011, at 5:18 AM, Ovidiu Cretu <ovidiu.cretu at ipcms.unistra.fr> wrote:

> Dear all,
> 
> I've only started using Wien2k a few days ago, so this is clearly a beginner
> question.
> 
> I am running wien version 11.1 on a Dell Optiplex 755 running Fedora 12 (32bit),
> fortran compiler ifort 12.1.0 and math libraries MKL 10.3.7. I have also tried
> with the pre-compiled executables, and the results are the same.
> 
> The purpose of my calculations is to simulate an EELS spectrum for the L23 edge
> of Cr.
> 
> I am running the CIF file found here:
> http://rruff.geo.arizona.edu/AMS/download.php?id=15950.cif&down=text , with the
> default options except for the cr.iness file, where I've set the beginning of
> the L23 edge at 570eV.
> 
> The program produces suspicious output in cr.outputelnes; here ... This is part
> of the content of the error file:
> ____________________
> Output from subroutine AveragedEnergyXSpectrumbis:
> :WARNING definition of cross terms differs from TELNES2.
> relatype,eps           1 (0.000000000000000E+000,1.159534863891951E-002)
> Preparing table of         5184 Wigner 3j symbols.
> At each energy loss and impulse transfer, we calculate           72
>  radial integrals.
> :WARN : bad integral  E=      La=   l=   i=  1Typ=   I=  0.17E-09err =  0.21E-11
> or   1% q=  0.23E+00
> :WARN : bad integral  E=      La=   l=   i=  1Typ=   I= -0.13E-08err =  0.14E-10
> or   1% q=  0.23E+00
> ..............
> ..............
> ____________________
> 
> The spectrum comes out as a flat "0" line, which is a definite indication that
> something's very wrong. Any suggestions are welcome at this point.
> 
> 
> 
> Thanks,
> 
> Ovidiu
> 
> -- 
> Ovidiu CRETU
> 
> Centre National de la Recherche Scientifique
> Institut de Physique et Chimie des Materiaux de Strasbourg
> Departement Surfaces et Interfaces
> 
> 23 Rue du Loess, BP 43, 67034 STRASBOURG Cedex 2, France
> (+33) 3 88 10 71 04 [or (+33) 3 88 10 70 25]
> ovidiu.cretu at ipcms.u-strasbg.fr
> 
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