<div dir="ltr"><div><div><div><div>Dear Prof. Tran,<br><br></div> Thank you very much for your help !<br></div> I will try it and wait for the next Wien2k release.<br></div> All the best,<br></div> Luis<br><br><br></div><div class="gmail_extra"><br><div class="gmail_quote">2016-08-23 12:02 GMT-03:00 <span dir="ltr"><<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi,<br>
<br>
Unfortunately, it is not yet possible to combine the -hf and -so options<br>
simultaneously, but probably this will be possible in the next WIEN2k<br>
release. At the moment, the best is maybe to do what you suggest, but<br>
you need to follow the steps below<br>
<br>
1) run_lapw -hf ...<br>
2) cp case.klist_fbz case.klist<br>
3) cp case.kgen_fbz case.kgen<br>
4) cp case.vectorhf case.vector<br>
5) cp case.energyhf case.energy<br>
6) initso_lapw (do NOT add any relativistic LO)<br>
7) x lapwso (WITHOUT -p)<br>
8) x lapw2 -fermi -so (WITHOUT -p)<br>
9) cp $WIENROOT/SRC_templates/case.i<wbr>nop case.inop (same for injoint and inkram)<br>
10) modify <a href="http://case.in/op/joint/kram" rel="noreferrer" target="_blank">case.in/op/joint/kram</a> according to your needs.<br>
11) x optic -so (WITHOUT -p)<br>
12) x joint<br>
13) x kram<br>
<br>
Before "run_lapw -hf ..." choose emax in case.in1(c) and<br>
nband in case.inhf, which are large enough also for SO and optic,<br>
but don't specify an excessively large nband in order to avoid<br>
hybrid calculations that are too expensive. This is nband which will<br>
determine the range of energy for plotting the optic spectra.<br>
<br>
F. tran<br>
<br>
On Monday 2016-08-22 20:00, Luis Ogando wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Date: Mon, 22 Aug 2016 20:00:50<br>
From: Luis Ogando <<a href="mailto:lcodacal@gmail.com" target="_blank">lcodacal@gmail.com</a>><br>
Reply-To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.<wbr>at</a>><br>
To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.<wbr>at</a>><br>
Subject: [Wien] Dielectric function , HSE (YS-PBE0) and spin-orbit coupling<div><div class="h5"><br>
<br>
Dear Wien2k community,<br>
<br>
I would like to calculate the dielectric function of GaP in the wurtzite<br>
symmetry but I only get a reasonable band structure using HSE (YS-PBE0).<br>
My problem is that spin-orbit coupling (SOC) has a significant<br>
contribution to the electronic properties of this system and I was thinking<br>
about some way to, at least, estimate the SOC effect on "epsilon".<br>
Considering that SOC is relevant but less important than HSE, my first<br>
trial would be:<br>
1) run a regular SCF cycle with -hf option ( run_lapw -hf ... )<br>
2) after that, I would run " x lapwso " to get a rough idea of the SOC<br>
effects<br>
3) calculate the dielectric function as explained in the Wien user guide for<br>
the SOC case, but including -hf with the appropriate executables.<br>
As I do not in deep know the programs, I am not sure if this would work<br>
or give rise to a crash.<br>
Do you believe that this procedure would give me the approximate SOC<br>
effects on the dielectric function ?<br>
Any other suggestion would be highly appreciated.<br>
Thanks in advance.<br>
All the best,<br>
Luis<br>
<br>
<br>
<br>
</div></div></blockquote>
<br>______________________________<wbr>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.<wbr>at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.<wbr>ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/index.html</a><br>
<br></blockquote></div><br></div>