[Wien] Electronic band structure (GLLB)

[tran at theochem.tuwien.ac.at]

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  
>
>