[Wien] ERROR " x lapw2 -fermi -p " for optical properties
عبدالرزاق خيرالدين
aalarrkh at gmail.com
Tue May 5 23:58:16 CEST 2026
Dear Prof. Blaha,
Thank you for your previous suggestion.
Unfortunately, the proposed solution did not resolve the issue. After
switching to TETRA for the step:
x lapw2 -fermi -p
I still obtain the warning that the Fermi energy is not accurate. In
addition, the optics results continue to produce NaN values.
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.
I would greatly appreciate any further guidance.
Thank you very much for your time and support.
Best regards,
في الاثنين، 4 مايو 2026 في 8:40 م تمت كتابة ما يلي بواسطة Peter Blaha <
peter.blaha at tuwien.ac.at>:
> 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
> >
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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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