[Wien] Fwd: TELNES3 question

[Ovidiu Cretu]

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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