<div dir="ltr"><div><div><div><div>Dear Prof. Rubel and Wien2k community,<br><br></div> Are you aware of this paper <a href="https://www.nature.com/articles/srep33914">https://www.nature.com/articles/srep33914</a> ?<br></div> It is InP instead of GaP and does not use hybrids, but I hope it can be useful in your research.<br></div> All the best,<br></div> Luis<br><br></div><div class="gmail_extra"><br><div class="gmail_quote">2018-07-24 18:08 GMT-03:00 Oleg Rubel <span dir="ltr"><<a href="mailto:rubelo@mcmaster.ca" target="_blank">rubelo@mcmaster.ca</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Wien2k Community,<br>
<br>
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:<br>
run_lapw -ec 0.00001 -cc 0.0001 -hf -p<br>
<br>
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:<br>
<br>
[rubel@gra-login1 GaP-zb]$ grep -e :GAP -e :1S *scf<br>
....<br>
:GAP (global) : 0.166773 Ry = 2.269 eV (accurate value if proper k-mesh)<br>
:GAP (global) : 0.116847 Ry = 1.590 eV (accurate value if proper k-mesh)<br>
:1S 001: 1S -750.971786386 Ry<br>
:1S 002: 1S -152.344610161 Ry<br>
:GAP (global) : 0.167674 Ry = 2.281 eV (accurate value if proper k-mesh)<br>
:GAP (global) : 0.116729 Ry = 1.588 eV (accurate value if proper k-mesh)<br>
:1S 001: 1S -750.972092838 Ry<br>
:1S 002: 1S -152.343860783 Ry<br>
:GAP (global) : 0.167731 Ry = 2.282 eV (accurate value if proper k-mesh)<br>
<br>
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?<br>
<br>
<br>
Thank you in advance<br>
Oleg<br>
<br>
-- <br>
Oleg Rubel (PhD, PEng)<br>
Department of Materials Science and Engineering<br>
McMaster University<br>
JHE <a href="https://maps.google.com/?q=359,+1280+Main+Street+West,+Hamilton,+Ontario+L8S+4L8,+Canada&entry=gmail&source=g">359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada</a><br>
Email: <a href="mailto:rubelo@mcmaster.ca" target="_blank">rubelo@mcmaster.ca</a><br>
Tel: +1-905-525-9140, ext. 24094<br>
Web: <a href="http://olegrubel.mcmaster.ca" rel="noreferrer" target="_blank">http://olegrubel.mcmaster.ca</a><br>
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</blockquote></div><br></div>