<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Leakage was a confusing term as it can be confused with core leakage out of the RMT, which is not what I meant. What I meant is leakage of the valence states from, in your case, As into the RMT of Ta. For certain with +U/-eece one has to pay attention to this, I am not sure about with SOC.</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. this point comes from Peter originally, due credit being paid.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Nov 5, 2019 at 11:41 AM Oleg Rubel <<a href="mailto:rubelo@mcmaster.ca">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">Thank you for the comments!<br>
<br>
There is no leakage with any reduction used. The init_lapw runs clean <br>
(no warnings). There are very tiny changes in RMTs when going from 0.5% <br>
to 0% reduction.<br>
<br>
Best regards<br>
Oleg<br>
<br>
<br>
On 11/5/2019 11:43 AM, Laurence Marks wrote:<br>
> Remember, SOC is only within the RMTs, see <br>
> <a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__www.wien2k.at_events_ws2017_notes_Rocquefelte-2DRelativity-2DNCM.pdf&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=eG3mJoYfU7e2JPVGFz_dLvEEM7ezdW_MPnw9L4dNyTk&s=Q1MpOzlw1cixqAZqURZ1D3NyY799VkTz8CvR99OZigw&e=" rel="noreferrer" target="_blank">https://urldefense.proofpoint.com/v2/url?u=http-3A__www.wien2k.at_events_ws2017_notes_Rocquefelte-2DRelativity-2DNCM.pdf&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=eG3mJoYfU7e2JPVGFz_dLvEEM7ezdW_MPnw9L4dNyTk&s=Q1MpOzlw1cixqAZqURZ1D3NyY799VkTz8CvR99OZigw&e=</a> <br>
> <br>
> N.B., if the RMTs are too large you may also have leakage. For instance, <br>
> with NiO (for instance) if too large an RMT is used for the Ni the O 2p <br>
> states can leak into the Ni RMT which can lead to anomalies with +U or <br>
> -eece.<br>
> <br>
> On Tue, Nov 5, 2019 at 10:28 AM Oleg Rubel <<a href="mailto:rubelo@mcmaster.ca" target="_blank">rubelo@mcmaster.ca</a> <br>
> <mailto:<a href="mailto:rubelo@mcmaster.ca" target="_blank">rubelo@mcmaster.ca</a>>> wrote:<br>
> <br>
> 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<br>
> 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<br>
> 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>
> <a href="https://urldefense.proofpoint.com/v2/url?u=https-3A__wetransfer.com_downloads_eabd33ab1535992fd1a610b8423aaf9420191105154634_71ff8dc7d5840ed6b1c9703135c1cb8420191105154634_44d984&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I&s=z2PxBovEK4VE4a2Q1GsDsNZ2Xi2g5f33dhdv63f6TyY&e=" rel="noreferrer" target="_blank">https://urldefense.proofpoint.com/v2/url?u=https-3A__wetransfer.com_downloads_eabd33ab1535992fd1a610b8423aaf9420191105154634_71ff8dc7d5840ed6b1c9703135c1cb8420191105154634_44d984&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I&s=z2PxBovEK4VE4a2Q1GsDsNZ2Xi2g5f33dhdv63f6TyY&e=</a><br>
> <br>
> <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> <mailto:<a href="mailto:rubelo@mcmaster.ca" target="_blank">rubelo@mcmaster.ca</a>><br>
> Tel: +1-905-525-9140, ext. 24094<br>
> Web:<br>
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> <br>
> <br>
> -- <br>
> Professor Laurence Marks<br>
> Department of Materials Science and Engineering<br>
> Northwestern University<br>
> <a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">http://www.numis.northwestern.edu</a> <<a href="http://www.numis.northwestern.edu/" rel="noreferrer" target="_blank">http://www.numis.northwestern.edu/</a>><br>
> Corrosion in 4D: <a href="http://www.numis.northwestern.edu/MURI" rel="noreferrer" target="_blank">http://www.numis.northwestern.edu/MURI</a> <br>
> <<a href="http://www.numis.northwestern.edu/MURI" rel="noreferrer" target="_blank">http://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 <br>
> nobody else has thought"<br>
> Albert Szent-Gyorgi<br>
> <br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><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>