[Wien] Band structure sensitivity to RMT reduction
Oleg Rubel
rubelo at mcmaster.ca
Wed Nov 6 18:20:23 CET 2019
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
--
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
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca
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 <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
>>> 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
>>>
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