[Wien] Electronic band structure (GLLB)

[Wien2k User]

Dear Prof. F. Tran
Thank you very much

Le ven. 7 sept. 2018 à 09:54, <tran at theochem.tuwien.ac.at> a écrit :

> Hi,
>
> The problem is due to the fact that after execution of
> run_deltagllb_lapw, the files case.vns and case.vsp contain the
> LDA potential and not GLLB-SC (I did not think about that
> when implementing GLLB-SC). To avoid this problem, the solution
> is to use save_lapw and restore_lapw after run_deltagllb_lapw:
>
> 1) run_lapw -gllb  ...
> 2) save_lapw solid_GLLB
> 3) run_deltagllb_lapw
> 4) Collect the value of DELTAXC: in case.scf0
> 5) save blablabla
> 6) restore -f solid_GLLB
> 7) calculate DOS or band structure as usual
>
> One more thing: when executing "x lapw1" or "x lapw2" for DOS
> or band structure, the option "-gllb" is not necessary.
>
> FT
>
> On Thursday 2018-09-06 19:23, Wien2k User wrote:
>
> >Date: Thu, 6 Sep 2018 19:23:25
> >From: Wien2k User <wien2k.user at gmail.com>
> >Reply-To: A Mailing list for WIEN2k users <
> wien at zeus.theochem.tuwien.ac.at>
> >To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> >Subject: [Wien] Electronic band structure (GLLB)
> >
> >Dear Prof. P. Blaha and Wien2k users;
> >after a GLLB calculation , I analyze the gap by "analyze option" and I
> found
> >a value of about 2 eV and DELTAXC = 0.3 Ry but when I plot the band
> >structure I found a band overlap (no bandgap)!!!
> >have you a suggestion to resolve this problem?
> >I note that I used the following commands to plot the band strcuture
> >x lapw1 -band -up -gllb -p
> >x lapw1 -band -dn -gllb -p
> >x lapw2 -band -qtl -up -gllb -p
> >x lapw2 -band -qtl -dn -gllb -p
> >
> >_______________________________________________
> 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/20180907/f7923b39/attachment.html>