[Wien] Core electron energy with hybrid functional

[Oleg Rubel]

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