[Wien] GLLB Fermi-Energy

[Wien2k User]

Dear Prof. F. Tran
Thank you very much

Le sam. 8 sept. 2018 à 17:07, <tran at theochem.tuwien.ac.at> a écrit :

> 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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> >
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