[Wien] Core electron energy with hybrid functional

[tran at theochem.tuwien.ac.at]

Hi,

The core states are computed only once (for PBE). Unfortunately,
Hartree-Fock/hybrid is not implemented in the core module.

Best,

FT

On Tuesday 2018-07-24 23:08, Oleg Rubel wrote:

>Date: Tue, 24 Jul 2018 23:08:10
>From: Oleg Rubel <rubelo at mcmaster.ca>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A users <wien at zeus.theochem.tuwien.ac.at>
>Subject: [Wien] Core electron energy with hybrid functional
>
> Dear Wien2k Community,
>
> I am trying to get a band offset for a semiconductor heterostructure GaP 
> wurtzite/zinc blende using 1S electron core states of Ga and P as a reference. 
> Wurtzite and zinc blende phases are calculated separately using the following 
> command:
> run_lapw -ec 0.00001 -cc 0.0001  -hf -p
>
> When I look into the SCF file, I see alternating gaps (hybrid and PBE) which 
> is normal according to the UG. Below is the output from a GaP-zb SCF file:
>
> [rubel at gra-login1 GaP-zb]$ grep -e :GAP -e :1S *scf
> ....
> :GAP (global)   :  0.166773 Ry =     2.269 eV (accurate value if proper 
> k-mesh)
> :GAP (global)   :  0.116847 Ry =     1.590 eV (accurate value if proper 
> k-mesh)
> :1S 001: 1S                -750.971786386 Ry
> :1S 002: 1S                -152.344610161 Ry
> :GAP (global)   :  0.167674 Ry =     2.281 eV (accurate value if proper 
> k-mesh)
> :GAP (global)   :  0.116729 Ry =     1.588 eV (accurate value if proper 
> k-mesh)
> :1S 001: 1S                -750.972092838 Ry
> :1S 002: 1S                -152.343860783 Ry
> :GAP (global)   :  0.167731 Ry =     2.282 eV (accurate value if proper 
> k-mesh)
>
> However, I do not see a second set of eigenvalues for core states. Those shown 
> in SCF file are from PBE, if I am not mistaken. I wonder if core states are 
> computed self-consistently using hybrids, where the corresponding eigenvalues 
> can be found?
>
>
> Thank you in advance
> Oleg
>
> -- 
> Oleg Rubel (PhD, PEng)
> Department of Materials Science and Engineering
> McMaster University
> JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
> Email: rubelo at mcmaster.ca
> Tel: +1-905-525-9140, ext. 24094
> Web: http://olegrubel.mcmaster.ca
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