[Wien] ERROR " x lapw2 -fermi -p " for optical properties

[Peter Blaha]

Hmm. I'm not sure.

For sure, joint needs a tetrahedral k-mesh, which you should have anyway.

I would try to switch to TETRA, just for the
     x lapw2 -fermi -p
step and rerun optic and joint afterwards.

Let me know if this fixes your problem (and I will look into the issue 
with TEMPS.

Regards

Am 01.05.2026 um 11:07 schrieb عبدالرزاق خيرالدين:
> Dear Prof. Blaha and WIEN2k users,
> 
> I hope you are doing well.
> 
> I am currently performing optical property calculations for WO₃ using 
> WIEN2k. After running the command:
> 
> x lapw2 -fermi -p
> 
> the program finishes very quickly, and when I proceed to the optics 
> calculation, all results appear as NaN.
> 
> I suspect that the issue might be related to the Fermi energy or 
> convergence, although the calculation does not show any explicit error 
> message.
> 
> Here are some details of my setup:
> 
>   * System: WO₃
>   * I am using TEMPS in case.in2c (e.g., TEMPS 0.002)
>   * The lapw2 step completes without warnings
>   * However, the optics outputs contain only NaN values
> 
> Could you please advise on possible causes of this issue?
> Should I recompute the SCF cycle, or is the problem related to the 
> choice of TEMPS, energy window, or number of bands?
> 
> Any guidance would be greatly appreciated.
> 
> Thank you very much for your time and support.
> 
> Best regards,
> [Your Name]
> 
> 
> في الأحد، 26 أفريل 2026، 16:02 عبدالرزاق خيرالدين <aalarrkh at gmail.com 
> <mailto:aalarrkh at gmail.com>> كتب:
> 
>     Thanks, I will retry with it.
> 
>     في الأحد، 26 أفريل 2026، 13:50 Peter Blaha <peter.blaha at tuwien.ac.at
>     <mailto:peter.blaha at tuwien.ac.at>> كتب:
> 
>         It cannot determine the Fermi energy using TETRA with high
>         enough accuracy.
>         Probably because of your k-mesh (2D system ?).
> 
>         I recommend to use  TEMPS 0.002  instead of TETRA.
> 
>         Am 26.04.2026 um 10:57 schrieb عبدالرزاق خيرالدين:
>          > Hi, when I run the command x lapw2 -fermi -p, I receive the
>         following
>          > message:
>          >
>          > "Commandline: x lapw2 -fermi -p
>          > Program input is: ""
>          > running LAPW2 in parallel mode
>          > WARNING: EF not accurate, new emin,emax,NE-min,NE-max
>         0.370207563852490
>          > 0.370207566875662 358.499999857631 358.500000240554
>          > LAPW2 - FERMI; weights written
>          > FERMI only
>          > 2.218u 0.190s 0:02.92 82.1% 0+0k 208+171024io 3pf+0w"
>          >
>          > Could you please help me understand the cause of this problem
>         and how to
>          > resolve it?
>          > Thank you in advance for your assistance.
>          > Best regards.
>          >
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>         -- 
>         -----------------------------------------------------------------------
>         Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
>         Email: peter.blaha at tuwien.ac.at <mailto:peter.blaha at tuwien.ac.at>
>         WWW: http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at> 
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-- 
-----------------------------------------------------------------------
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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