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

[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> كتب:

> Thanks, I will retry with it.
>
> في الأحد، 26 أفريل 2026، 13:50 Peter Blaha <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
>> WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
>> -------------------------------------------------------------------------
>>
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>
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