[Wien] GLLB Fermi-Energy

[tran at theochem.tuwien.ac.at]

Yes, you have to use the fermi energy from gllb.scf.
Don't forget to execute these two commands just
after run_deltagllb_lapw:

save_lapw blablabla
restore -f gllb (supposing that you previously saved your calculation as gllb)


On Saturday 2018-09-08 16:51, Wien2k User wrote:

>Date: Sat, 8 Sep 2018 16:51:40
>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: Re: [Wien] GLLB Fermi-Energy
>
>Dear Prof. F. Tran and Prof. Gavin Abo;
>i checked the calculation files and i found that gllb.scf is the generated after a runsp -gllb calculation but the fermi energy changes after launching
>run_deltagllb_lapw command so to plot the band structure, i think the correct value is that obtained after runsp -gllb (from gllb.scf).
>
>I need a confirmation from you
>
>Le sam. 8 sept. 2018 à 16:00, Gavin Abo <gsabo at crimson.ua.edu> a écrit :
>      So, are you saying gllb.scf was generated by "save_lapw gllb"?  If so, the "save_lapw gllb" is the save performed after your step 1 below
>      (corresponding to "save_lapw solid_GLLB" in [1]) or your step 2 below (corresponding to save blablabla in [1]).
>
>      [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17935.html
>
>      On 9/8/2018 7:12 AM, Wien2k User wrote:
>      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, <tran at 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.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] 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
>      >
>      >
>      >
>      >
>
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