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

[عبدالرزاق خيرالدين]

I apologize for the delay.


في الأربعاء، 6 ماي 2026، 09:31 Lyudmila Dobysheva <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
> ------------------
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