<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Remember, SOC is only within the RMTs, see <a href="http://www.wien2k.at/events/ws2017/notes/Rocquefelte-Relativity-NCM.pdf" style="font-family:Arial,Helvetica,sans-serif;font-size:small" target="_blank">http://www.wien2k.at/events/ws2017/notes/Rocquefelte-Relativity-NCM.pdf</a></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">N.B., if the RMTs are too large you may also have leakage. For instance, with NiO (for instance) if too large an RMT is used for the Ni the O 2p states can leak into the Ni RMT which can lead to anomalies with +U or -eece.</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Nov 5, 2019 at 10:28 AM Oleg Rubel <<a href="mailto:rubelo@mcmaster.ca" target="_blank">rubelo@mcmaster.ca</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Wien2k Community,<br>
<br>
I compute the band structure of TaAs. The steps are set in the tutorial <br>
file "TaAs topological.pdf" available via the download link below. In <br>
the tutorial, I recommended a 3% RMT reduction even though the <br>
structural relaxation is not intended. With this settings, it is <br>
possible to get the band structure (see file "with-SOC.pdf"), which is <br>
very similar to the literature.<br>
<br>
However, if the RMT redirection is skipped during initialization (RMT <br>
redirection = 0), the band structure transforms drastically (see file <br>
"with-SOC.pdf"). It seems that the value of the gap between spheres is <br>
not important. It is important to have it (even 0.5% is OK). <br>
Interestingly, the presence of a gap between MT spheres affects the band <br>
structure only when SOC is present. The band structure is _not_ <br>
sensitive to the presence of a gap between MT spheres without SOC (see <br>
file "without-SOC.pdf").<br>
<br>
As far as I understand, the wave function is continuous in the value and <br>
slope at the interface between MT region and the interstitial (plane <br>
wave) region. Perhaps, this condition is not fulfilled in the point <br>
where two MT spheres touch each other? What I do not understand is why <br>
it has such profound consequences only with SOC? Any thought will be <br>
appreciated.<br>
<br>
Thank you in advance.<br>
<br>
Best regards<br>
Oleg<br>
<br>
Files download link (avalable for 7 days):<br>
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<br>
-- <br>
Oleg Rubel (PhD, PEng)<br>
Department of Materials Science and Engineering<br>
McMaster University<br>
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada<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="https://urldefense.proofpoint.com/v2/url?u=http-3A__olegrubel.mcmaster.ca&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I&s=CAxx1qmO-zULEZwepo5VowgIZSez-bLvWebZmAuX4Gs&e=" rel="noreferrer" target="_blank">https://urldefense.proofpoint.com/v2/url?u=http-3A__olegrubel.mcmaster.ca&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I&s=CAxx1qmO-zULEZwepo5VowgIZSez-bLvWebZmAuX4Gs&e=</a> <br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu</a><div>Corrosion in 4D: <a href="http://www.numis.northwestern.edu/MURI" target="_blank">www.numis.northwestern.edu/MURI</a><br>Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi</div></div></div></div>