[Wien] Band structure sensitivity to RMT reduction

Tue Nov 5 19:08:28 CET 2019

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-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Oleg Rubel [rubelo at mcmaster.ca]
Gesendet: Dienstag, 5. November 2019 18:40
An: wien at 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 <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
>
_______________________________________________
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