[Wien] Core electron energy with hybrid functional

[Luis Ogando]

Dear Prof. Rubel and Wien2k community,

   Are you aware of this paper    https://www.nature.com/articles/srep33914
?
   It is InP instead of GaP and does not use hybrids, but I hope it can be
useful in your research.
   All the best,
                   Luis


2018-07-24 18:08 GMT-03:00 Oleg Rubel <rubelo at mcmaster.ca>:

> 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
> <https://maps.google.com/?q=359,+1280+Main+Street+West,+Hamilton,+Ontario+L8S+4L8,+Canada&entry=gmail&source=g>
> Email: rubelo at mcmaster.ca
> Tel: +1-905-525-9140, ext. 24094
> Web: http://olegrubel.mcmaster.ca
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