[Wien] Band structure sensitivity to RMT reduction

[Oleg Rubel]

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 <rubelo at mcmaster.ca 
> <mailto:rubelo at 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: rubelo at mcmaster.ca <mailto:rubelo at 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 at zeus.theochem.tuwien.ac.at <mailto:Wien at 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 at 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
>