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.u...@gmail.com> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: A Mailing list for WIEN2k users <wien@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
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