Hello Oleg Did you use W2Web to reduce the RMT they should be 2.5000 and 2.3800 (Ta, As) without reduction and the nearest neighbor distance should then be 4.91549 which is 0.03549 larger than the sum of the RMTs thus they are not touching spheres.
I can't use your k-path for the bands as I start the calculation from home using an iPad and that doesn't come with xcrysden I do not see much difference in the band structure when using the bcc path suggested by W2Web with SO shows only the expected band splittings compared to the calculation without. (Indeed when reducing rMT by 3 % (2.43 2.31) then the Fermi energy changes, but the bandstructure seems to be rather the same) Note I used batch initialisation with 100 k points and everything else default Energy window in case.inso -12.0 2.5 SO at all atoms. Finally: I use Wien2k 19.1 Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Oleg Rubel [rub...@mcmaster.ca] Gesendet: Dienstag, 5. November 2019 18:40 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] Band structure sensitivity to RMT reduction Thank you for the comments! There is no leakage with any reduction used. The init_lapw runs clean (no warnings). There are very tiny changes in RMTs when going from 0.5% to 0% reduction. Best regards Oleg On 11/5/2019 11:43 AM, Laurence Marks wrote: > 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 > <mailto: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 <mailto: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 <mailto: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 <http://www.numis.northwestern.edu/> > Corrosion in 4D: www.numis.northwestern.edu/MURI > <http://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 > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html