Dear prof. F. Tran here are the steps followed:
1- runsp -orb -p -gllb 2- run_deltagllb_lapw -sp -orb -p 3-restore -f gllb (as you suggested to plot the band structure) when I arrived at this last step, I found two * .scf files Le sam. 8 sept. 2018 à 10:12, <t...@theochem.tuwien.ac.at> a écrit : > How were generated these two scf files? > > > On Saturday 2018-09-08 05:57, Wien2k User wrote: > > >Date: Sat, 8 Sep 2018 05:57:08 > >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] GLLB Fermi-Energy > > > >Dear Prof. F. Tran; > >After a GLLB calculation I found two fermi energy values that come from > >case.scf and gllb.scf respectively > >Which one I have to take to insert it in the cas.insp file? > > > >Thank you in advance > > > > > > > > > _______________________________________________ > 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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