Hi,<div><br></div><div>I've finally had a chance to look at this - sorry for the wait.</div><div><br></div><div>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.</div>
<div><br></div><div>In any case, for this material, a calculation with only 1 k-point would not give good results.</div><div><br></div><div>So, the solution is simple : increase the k-mesh and re-run everything. </div><div>
<br></div><div>Let me know if you need further help.</div><div><br></div><div>cheers,</div><div><br></div><div><br></div><div>Kevin</div><div><br></div><div><br></div><div>PS I don't get the same warning messages - probably because I run a newer version of telnes.</div>
<div><br></div><div><br><br><div class="gmail_quote">On Wed, Nov 16, 2011 at 5:18 AM, Ovidiu Cretu <span dir="ltr"><<a href="mailto:ovidiu.cretu@ipcms.unistra.fr">ovidiu.cretu@ipcms.unistra.fr</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">Dear all,<br>
<br>
I've only started using Wien2k a few days ago, so this is clearly a beginner<br>
question.<br>
<br>
I am running wien version 11.1 on a Dell Optiplex 755 running Fedora 12 (32bit),<br>
fortran compiler ifort 12.1.0 and math libraries MKL 10.3.7. I have also tried<br>
with the pre-compiled executables, and the results are the same.<br>
<br>
The purpose of my calculations is to simulate an EELS spectrum for the L23 edge<br>
of Cr.<br>
<br>
I am running the CIF file found here:<br>
<a href="http://rruff.geo.arizona.edu/AMS/download.php?id=15950.cif&down=text" target="_blank">http://rruff.geo.arizona.edu/AMS/download.php?id=15950.cif&down=text</a> , with the<br>
default options except for the cr.iness file, where I've set the beginning of<br>
the L23 edge at 570eV.<br>
<br>
The program produces suspicious output in cr.outputelnes; here ... This is part<br>
of the content of the error file:<br>
____________________<br>
Output from subroutine AveragedEnergyXSpectrumbis:<br>
:WARNING definition of cross terms differs from TELNES2.<br>
relatype,eps 1 (0.000000000000000E+000,1.159534863891951E-002)<br>
Preparing table of 5184 Wigner 3j symbols.<br>
At each energy loss and impulse transfer, we calculate 72<br>
radial integrals.<br>
:WARN : bad integral E= La= l= i= 1Typ= I= 0.17E-09err = 0.21E-11<br>
or 1% q= 0.23E+00<br>
:WARN : bad integral E= La= l= i= 1Typ= I= -0.13E-08err = 0.14E-10<br>
or 1% q= 0.23E+00<br>
..............<br>
..............<br>
____________________<br>
<br>
The spectrum comes out as a flat "0" line, which is a definite indication that<br>
something's very wrong. Any suggestions are welcome at this point.<br>
<br>
<br>
<br>
Thanks,<br>
<br>
Ovidiu<br>
<br>
--<br>
Ovidiu CRETU<br>
<br>
Centre National de la Recherche Scientifique<br>
Institut de Physique et Chimie des Materiaux de Strasbourg<br>
Departement Surfaces et Interfaces<br>
<br>
23 Rue du Loess, BP 43, 67034 STRASBOURG Cedex 2, France<br>
<a href="tel:%28%2B33%29%203%2088%2010%2071%2004" value="+33388107104">(+33) 3 88 10 71 04</a> [or <a href="tel:%28%2B33%29%203%2088%2010%2070%2025" value="+33388107025">(+33) 3 88 10 70 25</a>]<br>
<a href="mailto:ovidiu.cretu@ipcms.u-strasbg.fr">ovidiu.cretu@ipcms.u-strasbg.fr</a><br>
<br>
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</blockquote></div><br></div>