subject:"\[Wien\] Band structure sensitivity to RMT reduction"

Re: [Wien] Band structure sensitivity to RMT reduction

2019-11-06 Thread Oleg Rubel

Dear All,

thank you for the comments and suggestions. It was a silly mistake on
our end + rigid instructions in the tutorial I made:

1) The structure referred to as "no RMT reduction" was not 0% reduction
at all (as Peter guessed). It was initialized with

init_lapw -b -vxc 13 -rkmax 7 -numk 300
instead of the tutorial recommendation
init_lapw -b -vxc 13 -red 3 -rkmax 7 -numk 300
leading to R(Ta)=R(As)=2 bohr. There is in fact a lot of interstitial
space between MT radii and still no core leakage.

2) Because of significantly smaller RMTs compared to the tutorial, the
Kmax also changed significantly causing a large change in the Fermi
energy. The resultant Fermi energy becomes 0.917 Ry vs 0.801 Ry in the
tutorial. Since the band structure is plotted within a narrow energy
window +/- 1 eV, we saw the adjacent low-energy part of the same band
structure.

Thank you all for the help once again!

Best regards
Oleg

On 2019-11-05 14:00, Peter Blaha wrote:

Dear Oleg,

I cannot reproduce this.

Using RMTs of 2.5 /2.38 (this is what setrmt gives without any
reduction) I get basically the same band structure as yours with reduction.

Maybe you did not execute setrmt at all and have RMT=2.0 ?? Then the SO
effect would only be taken partly into account.

Am 05.11.2019 um 18:40 schrieb 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 > 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.

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=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I=z2PxBovEK4VE4a2Q1GsDsNZ2Xi2g5f33dhdv63f6TyY=

-- 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=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I=CAxx1qmO-zULEZwepo5VowgIZSez-bLvWebZmAuX4Gs=

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Re: [Wien] Band structure sensitivity to RMT reduction

2019-11-05 Thread Peter Blaha

Dear Oleg,

I cannot reproduce this.

Using RMTs of 2.5 /2.38 (this is what setrmt gives without any
reduction) I get basically the same band structure as yours with reduction.

Maybe you did not execute setrmt at all and have RMT=2.0 ?? Then the SO
effect would only be taken partly into account.

Am 05.11.2019 um 18:40 schrieb 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

On Tue, Nov 5, 2019 at 10:28 AM Oleg Rubel > 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.

file "without-SOC.pdf").

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=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I=z2PxBovEK4VE4a2Q1GsDsNZ2Xi2g5f33dhdv63f6TyY=

https://urldefense.proofpoint.com/v2/url?u=http-3A__olegrubel.mcmaster.ca=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I=CAxx1qmO-zULEZwepo5VowgIZSez-bLvWebZmAuX4Gs=

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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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Re: [Wien] Band structure sensitivity to RMT reduction

2019-11-05 Thread Laurence Marks

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  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=DwIGaQ=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=eG3mJoYfU7e2JPVGFz_dLvEEM7ezdW_MPnw9L4dNyTk=Q1MpOzlw1cixqAZqURZ1D3NyY799VkTz8CvR99OZigw=
> >
> > 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  > > 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=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I=z2PxBovEK4VE4a2Q1GsDsNZ2Xi2g5f33dhdv63f6TyY=
> >
> >
> > --
> > 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=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I=CAxx1qmO-zULEZwepo5VowgIZSez-bLvWebZmAuX4Gs=
> >
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at  Wien@zeus.theochem.tuwien.ac.at>
> >
> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I=68Aa5JdbkdmUkEbmRsVFg0OZrD45Gs1JzgGaPGHHZr0=
> >
> > 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=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I=RlX8NwDrxLdClFc5cHnnfCFA8SSyQb-NusaSNuetzh8=
> >
> >
> >
> >
> > --
> > Professor Laurence Marks
> > Department of Materials Science and Engineering
> > Northwestern University
> > http://www.numis.northwestern.edu 
> > Corrosion in 4D:

Re: [Wien] Band structure sensitivity to RMT reduction

2019-11-05 Thread Fecher, Gerhard

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  <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=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I=z2PxBovEK4VE4a2Q1GsDsNZ2Xi2g5f33dhdv63f6TyY=
>
>
> --
> 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=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I=CAxx1qmO-zULEZwepo5VowgIZSez-bLvWebZmAuX4Gs=
>
> _

Re: [Wien] Band structure sensitivity to RMT reduction

2019-11-05 Thread Laurence Marks

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  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=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I=z2PxBovEK4VE4a2Q1GsDsNZ2Xi2g5f33dhdv63f6TyY=
>
> --
> 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=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I=CAxx1qmO-zULEZwepo5VowgIZSez-bLvWebZmAuX4Gs=
> ___
> Wien mailing list
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>
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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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[Wien] Band structure sensitivity to RMT reduction

2019-11-05 Thread Oleg Rubel

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://wetransfer.com/downloads/eabd33ab1535992fd1a610b8423aaf9420191105154634/71ff8dc7d5840ed6b1c9703135c1cb8420191105154634/44d984

--
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: http://olegrubel.mcmaster.ca
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Re: [Wien] Band structure sensitivity to RMT reduction

Re: [Wien] Band structure sensitivity to RMT reduction

Re: [Wien] Band structure sensitivity to RMT reduction

Re: [Wien] Band structure sensitivity to RMT reduction

Re: [Wien] Band structure sensitivity to RMT reduction

[Wien] Band structure sensitivity to RMT reduction

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