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@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: rub...@mcmaster.ca
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca
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