Dear Prof. F. Tran Thank you very much Le ven. 7 sept. 2018 à 09:54, <t...@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.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 > > > >_______________________________________________ > Wien mailing list > Wien@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 >
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