<div>Dear Prof. Blaha,</div><div> </div><div>I am sorry that still I am with the same problem.</div><div> </div><div>I do not find any "****" in the qtl file. I also tried with the qtl program to generate case.qtlup/dn. I could not get rid of the problem of missing data points.</div>
<div> </div><div>Additionally, I tried with calculating the same for another similar compound. The same problem came with little difference/improvement came up: the DOS for spin up electrons are fine but for spin down electrons the data are missing in the data file while the picture showed no problem! I tried change the energy range of my calculation; I tried in the number of partial DOS (of different atoms) in the DOS calculation. Every time I did, "NaN" comes in the energy range 1.97692 to 2.30346 eV for the spin down electrons - even though the plot is free from this problem (please see the attached picture). Note that this time the data are missing above the Fermi level.</div>
<div> </div><div>I tried many repetition and approaches and now I am tired! Was this could be the problem with the memory usage since we in our group three scholars calculate using the same machine simultaneously?</div><div>
</div><div>With regards</div><div>K. Balamurugan</div><div>Pittsburgh, USA<br><br></div><div class="gmail_quote">On Tue, Nov 22, 2011 at 2:35 AM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote style="margin: 0px 0px 0px 0.8ex; padding-left: 1ex; border-left-color: rgb(204, 204, 204); border-left-width: 1px; border-left-style: solid;" class="gmail_quote">Maybe there are "****" in the qtl file ?<br>
<br>
Check the bands with energies just below EF.<br>
<br>
Alternatively, try the qtl program to generate case.qtlup/dn<br>
<br>
Am 21.11.2011 17:24, schrieb J. K. Balamurugan:<br>
<blockquote style="margin: 0px 0px 0px 0.8ex; padding-left: 1ex; border-left-color: rgb(204, 204, 204); border-left-width: 1px; border-left-style: solid;" class="gmail_quote"><div class="im">
Dear Prof. Blaha,<br>
Thanks for the suggestions. There is no NaN in either case.qtlup/dn file.<br>
I could find full data plot when the total DOS for spin down electrons alone is selected in the "Edit input-file for TETRA" menu. The problem of missing data persists if I select<br>
the partial DOS of different atoms and orbitals in the system. But, for me it is necessary to resolve the partial DOS.<br>
Thanks.<br>
<br></div><div><div></div><div class="h5">
On Mon, Nov 21, 2011 at 1:49 AM, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.<u></u>tuwien.ac.at</a>>> wrote:<br>
<br>
Check case.qtlup/dn. Are there some NaN as well ?<br>
It could come from some not well set energy parameters.<br>
<br>
Am 21.11.2011 02:58, schrieb J. K. Balamurugan:<br>
<br>
Dear Wien2k developers and users,<br>
<br>
I am using Wien2k 11.1 version for calculating band structure thee and DOS of some non-magnetic and magnetic systems. Fewer times I find that in the DOS plots and in the<br>
DOS data<br>
file a portion of data is missing! I use PBE-GGA functional with 1000 k-points and RKmax = 8 for my calculations. The structure is non-centrosymmetric. In the case of a<br>
non-magnetic quaternary semiconducting sulfide, I got the DOS plot and data wherein some portion of graph and data were missing. I recalculated the DOS and found the same<br>
problem.<br>
I repeated the whole calculation in another folder/experiment starting from structure generation, initialization etc, yet the problem persists. After that I left that work<br>
as it<br>
is - uncompleted!<br>
<br>
Following the above I calculated another magnetic system in which Fe is the magnetic element with same structure and I got everything fine. Full DOS data and plot I got.<br>
But, when<br>
I continued the same method for a third compound with the same structure I got that problem again. DOS of spin up electrons' plot and graph are perfectly OK. But, for spin<br>
down<br>
electrons I got the same problem that some portion of data are missing.<br>
<br>
I have attached a picture file (*png format). Please view and note that in energy range -0.38355 eV to -0.05701 eV, in the pictures there is no graph-line showing the DOS and<br>
correspondingly the letters "NaN" instead of numbers appear in the data file. (I am not able to send the data file as the file size bigger than the allowed 40kB for the<br>
mailinglist.) I do not know any other users faced this problem in Wien2k. I am also looking for some suggestions to get the full data and graph-line in the picture.<br>
<br>
Thanks.<br>
<br>
With kind regards,<br>
<br>
K. Balamurugan<br>
Pittsburgh, USA.<br>
<br>
<br>
<br></div></div>
______________________________<u></u>___________________<br>
Wien mailing list<br>
Wien@zeus.theochem.tuwien.ac._<u></u>_at <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.<u></u>tuwien.ac.at</a>><br>
<a href="http://zeus.theochem.tuwien." target="_blank">http://zeus.theochem.tuwien.</a>__<a href="http://ac.at/mailman/listinfo/wien" target="_blank"><u></u>ac.at/mailman/listinfo/wien</a> <<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.<u></u>ac.at/mailman/listinfo/wien</a>><br>
<br>
<br>
--<br>
<br>
P.Blaha<br>
------------------------------<u></u>__----------------------------<u></u>--__--------------<div class="im"><br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br></div>
Phone: <a href="tel:%2B43-1-58801-165300" target="_blank" value="+43158801165300">+43-1-58801-165300</a> <tel:%2B43-1-58801-165300> FAX: <a href="tel:%2B43-1-58801-165982" target="_blank" value="+43158801165982">+43-1-58801-165982</a> <tel:%2B43-1-58801-165982><br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> <mailto:<a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.<u></u>ac.at</a>> WWW: <a href="http://info.tuwien.ac.at/__theochem/" target="_blank">http://info.tuwien.ac.at/__<u></u>theochem/</a> <<a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/<u></u>theochem/</a>><br>
------------------------------<u></u>__----------------------------<u></u>--__--------------<br>
______________________________<u></u>___________________<br>
Wien mailing list<br>
Wien@zeus.theochem.tuwien.ac._<u></u>_at <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.<u></u>tuwien.ac.at</a>><br>
<a href="http://zeus.theochem.tuwien." target="_blank">http://zeus.theochem.tuwien.</a>__<a href="http://ac.at/mailman/listinfo/wien" target="_blank"><u></u>ac.at/mailman/listinfo/wien</a> <<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.<u></u>ac.at/mailman/listinfo/wien</a>><br>
<br>
<br>
<br>
<br>
--<br>
/K. Balamurugan<br>
Pittsburgh, USA.<br>
<a href="tel:%2B1%20412%20961%205055" target="_blank" value="+14129615055">+1 412 961 5055</a>/<div class="im"><br>
<br>
<br>
______________________________<u></u>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.<u></u>at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.<u></u>ac.at/mailman/listinfo/wien</a><br>
</div></blockquote><div><div></div><div class="h5">
<br>
-- <br>
<br>
P.Blaha<br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: <a href="tel:%2B43-1-58801-165300" target="_blank" value="+43158801165300">+43-1-58801-165300</a> FAX: <a href="tel:%2B43-1-58801-165982" target="_blank" value="+43158801165982">+43-1-58801-165982</a><br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/<u></u>theochem/</a><br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
______________________________<u></u>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.<u></u>at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.<u></u>ac.at/mailman/listinfo/wien</a><br>
</div></div></blockquote></div><br><br clear="all"><br>-- <br><font color="#000099" size="4" face="georgia,serif"><em>K. <font color="#ff6600">Bala</font>muru<font color="#ff6600">gan</font><br>Pittsburgh, USA.<br>+1 412 961 5055</em></font><br>