[Wien] GLLB Fermi-Energy

[Wien2k User]

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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