<div dir="rtl"><div style="text-align:left">Dear Prof. Blaha,</div><div style="text-align:left">Thank you for your previous suggestion.</div><div style="text-align:left">Unfortunately, the proposed solution did not resolve the issue. After switching to TETRA for the step:</div><div style="text-align:left">x lapw2 -fermi -p</div><div style="text-align:left">I still obtain the warning that the Fermi energy is not accurate. In addition, the optics results continue to produce NaN values.</div><div style="text-align:left">For your information, I am working on WO₃ doped with Al (6.25%), and this is the case.cif I am using for the calculation.</div><div style="text-align:left">I would greatly appreciate any further guidance.</div><div style="text-align:left">Thank you very much for your time and support.</div><div style="text-align:left">Best regards,</div></div><br><div class="gmail_quote gmail_quote_container"><div dir="rtl" class="gmail_attr">في الاثنين، 4 مايو 2026 في 8:40 م تمت كتابة ما يلي بواسطة Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>>:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hmm. I'm not sure.<br>
<br>
For sure, joint needs a tetrahedral k-mesh, which you should have anyway.<br>
<br>
I would try to switch to TETRA, just for the<br>
x lapw2 -fermi -p<br>
step and rerun optic and joint afterwards.<br>
<br>
Let me know if this fixes your problem (and I will look into the issue <br>
with TEMPS.<br>
<br>
Regards<br>
<br>
Am 01.05.2026 um 11:07 schrieb عبدالرزاق خيرالدين:<br>
> Dear Prof. Blaha and WIEN2k users,<br>
> <br>
> I hope you are doing well.<br>
> <br>
> I am currently performing optical property calculations for WO₃ using <br>
> WIEN2k. After running the command:<br>
> <br>
> x lapw2 -fermi -p<br>
> <br>
> the program finishes very quickly, and when I proceed to the optics <br>
> calculation, all results appear as NaN.<br>
> <br>
> I suspect that the issue might be related to the Fermi energy or <br>
> convergence, although the calculation does not show any explicit error <br>
> message.<br>
> <br>
> Here are some details of my setup:<br>
> <br>
> * System: WO₃<br>
> * I am using TEMPS in case.in2c (e.g., TEMPS 0.002)<br>
> * The lapw2 step completes without warnings<br>
> * However, the optics outputs contain only NaN values<br>
> <br>
> Could you please advise on possible causes of this issue?<br>
> Should I recompute the SCF cycle, or is the problem related to the <br>
> choice of TEMPS, energy window, or number of bands?<br>
> <br>
> Any guidance would be greatly appreciated.<br>
> <br>
> Thank you very much for your time and support.<br>
> <br>
> Best regards,<br>
> [Your Name]<br>
> <br>
> <br>
> في الأحد، 26 أفريل 2026، 16:02 عبدالرزاق خيرالدين <<a href="mailto:aalarrkh@gmail.com" target="_blank">aalarrkh@gmail.com</a> <br>
> <mailto:<a href="mailto:aalarrkh@gmail.com" target="_blank">aalarrkh@gmail.com</a>>> كتب:<br>
> <br>
> Thanks, I will retry with it.<br>
> <br>
> في الأحد، 26 أفريل 2026، 13:50 Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a><br>
> <mailto:<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>>> كتب:<br>
> <br>
> It cannot determine the Fermi energy using TETRA with high<br>
> enough accuracy.<br>
> Probably because of your k-mesh (2D system ?).<br>
> <br>
> I recommend to use TEMPS 0.002 instead of TETRA.<br>
> <br>
> Am 26.04.2026 um 10:57 schrieb عبدالرزاق خيرالدين:<br>
> > Hi, when I run the command x lapw2 -fermi -p, I receive the<br>
> following<br>
> > message:<br>
> ><br>
> > "Commandline: x lapw2 -fermi -p<br>
> > Program input is: ""<br>
> > running LAPW2 in parallel mode<br>
> > WARNING: EF not accurate, new emin,emax,NE-min,NE-max<br>
> 0.370207563852490<br>
> > 0.370207566875662 358.499999857631 358.500000240554<br>
> > LAPW2 - FERMI; weights written<br>
> > FERMI only<br>
> > 2.218u 0.190s 0:02.92 82.1% 0+0k 208+171024io 3pf+0w"<br>
> ><br>
> > Could you please help me understand the cause of this problem<br>
> and how to<br>
> > resolve it?<br>
> > Thank you in advance for your assistance.<br>
> > Best regards.<br>
> ><br>
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-- <br>
-----------------------------------------------------------------------<br>
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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