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

[عبدالرزاق خيرالدين]

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.
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
> --
> -----------------------------------------------------------------------
> 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
> -------------------------------------------------------------------------
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20260426/8201fe7d/attachment.htm>