[Wien] Band structure sensitivity to RMT reduction

[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
>>
>> 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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