Remember, SOC is only within the RMTs, see http://www.wien2k.at/events/ws2017/notes/Rocquefelte-Relativity-NCM.pdf
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. On Tue, Nov 5, 2019 at 10:28 AM Oleg Rubel <rub...@mcmaster.ca> wrote: > Dear Wien2k Community, > > I compute the band structure of TaAs. The steps are set in the tutorial > file "TaAs topological.pdf" available via the download link below. In > the tutorial, I recommended a 3% RMT reduction even though the > structural relaxation is not intended. With this settings, it is > possible to get the band structure (see file "with-SOC.pdf"), which is > very similar to the literature. > > However, if the RMT redirection is skipped during initialization (RMT > redirection = 0), the band structure transforms drastically (see file > "with-SOC.pdf"). It seems that the value of the gap between spheres is > not important. It is important to have it (even 0.5% is OK). > Interestingly, the presence of a gap between MT spheres affects the band > structure only when SOC is present. The band structure is _not_ > sensitive to the presence of a gap between MT spheres without SOC (see > file "without-SOC.pdf"). > > As far as I understand, the wave function is continuous in the value and > slope at the interface between MT region and the interstitial (plane > wave) region. Perhaps, this condition is not fulfilled in the point > where two MT spheres touch each other? What I do not understand is why > it has such profound consequences only with SOC? Any thought will be > appreciated. > > Thank you in advance. > > Best regards > Oleg > > Files download link (avalable for 7 days): > > 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= > > -- > 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: > 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= > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I&s=68Aa5JdbkdmUkEbmRsVFg0OZrD45Gs1JzgGaPGHHZr0&e= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I&s=RlX8NwDrxLdClFc5cHnnfCFA8SSyQb-NusaSNuetzh8&e= > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.numis.northwestern.edu/MURI Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
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