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

[Peter Blaha]

You have to find out, where the problem is: optic or joint (or kram) ?
Check all corresponding output files as well as all files produced by 
the various programs by hand (symmat, ...)

Eventually, switch to   "joint-DOS" in case.injoint and check if then 
the file case.joint is ok.

....

Am 09.05.2026 um 23:36 schrieb عبدالرزاق خيرالدين:
> I apologize for the delay.
> 
> 
> في الأربعاء، 6 ماي 2026، 09:31 Lyudmila Dobysheva <lyuka17 at gmail.com 
> <mailto:lyuka17 at gmail.com>> كتب:
> 
>     06.05.2026 00:58, عبدالرزاق خيرالدين wrote:
>      > 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
> 
>     You better send the struct file and all the *.in files
> 
>     Best wishes
> 
>     Lyudmila Dobysheva
>     ------------------
>     http://ftiudm.ru/content/view/25/103/lang,english/ <http://
>     ftiudm.ru/content/view/25/103/lang,english/>
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-- 
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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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