[Wien] Band structure sensitivity to RMT reduction
Laurence Marks
laurence.marks at gmail.com
Tue Nov 5 19:12:46 CET 2019
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.
N.B. this point comes from Peter originally, due credit being paid.
On Tue, Nov 5, 2019 at 11:41 AM Oleg Rubel <rubelo at mcmaster.ca> wrote:
> 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
> >
> 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=
> >
> > 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=
> >
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> >
> >
> > --
> > Professor Laurence Marks
> > Department of Materials Science and Engineering
> > Northwestern University
> > http://www.numis.northwestern.edu <http://www.numis.northwestern.edu/>
> > Corrosion in 4D: http://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
> >
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--
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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