[Wien] Band structure sensitivity to RMT reduction

[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: rubelo at mcmaster.ca
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca