[Wien] Fwd: TELNES3 question

[Kevin Jorissen]

Hi,

I've finally had a chance to look at this - sorry for the wait.

The problem is that you used only 1 k-point.  The density-of-states routine
in the telnes program needs more than 1 k-point in order to work properly.
 I should make it give a warning in such cases.

In any case, for this material, a calculation with only 1 k-point would not
give good results.

So, the solution is simple : increase the k-mesh and re-run everything.

Let me know if you need further help.

cheers,


Kevin


PS I don't get the same warning messages - probably because I run a newer
version of telnes.



On Wed, 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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