[Wien] Kpoint unit in the wien2k band structure

[Oleg Rubel]

I would recommend using the file 'case.spaghetti_ene'. It looks like this

[rubel at gra-login1 case]$ head case.spaghetti_ene
   bandindex:           1
   -0.03869   0.00000   0.00000   0.00000 -35.66092
   -0.03095   0.00000   0.00000   0.00774 -35.66093
   -0.02321   0.00000   0.00000   0.01548 -35.66094
   -0.01934   0.00000   0.00000   0.01935 -35.66094
   -0.01548   0.00000   0.00000   0.02321 -35.66094
   -0.01161   0.00000   0.00000   0.02708 -35.66095
   -0.00967   0.00000   0.00000   0.02902 -35.66095
   -0.00774   0.00000   0.00000   0.03095 -35.66095
   -0.00580   0.00000   0.00000   0.03289 -35.66095
...

The column 4 is k along the path (units 2pi/bohr). The 5th column is the 
energy (eV) relative to the Fermi energy.

For fitting, follow Gavin's instructions (see recent posts). In addition 
to that, I suggest fitting data only within 30-40 meV from the band 
extremum, which is roughly kT at the room temperature. Higher energies 
will not be slumped by charge carriers and thus are irrelevant. Some 
bands can be quite non-parabolic. It is always good to have at least 7 
point for fitting and check if the 2nd order coefficient in the 
polynomial changes if you increase the polynomial order to 4th order.

Good luck
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

-- 
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-Dec.-24 02:58, Aamir Shafique wrote:
> Hello,
> Hope you are well. I want to calculate the effective mass at high 
> symmetry point but I am unable to find the Kpoint unit in band structure 
> whether it is 1/bohr or 1/ang.
> 
> *With Best Regards, *
> 
> *Aamir Shafique
> *
> 
> *-----------------------------------------------------------------*
> *Postdoctoral fellow*
> 
> *Physical Sciences and Engineering*
> 
> *+****King Abdullah University of Science and Technology *
> 
> Thuwal 23955, Saudia Arabia.
> 
> (*Direct*- +966  54  5351602
> 
> **Email* – aamir.shafique at kaust.edu.sa <mailto:ukkayani at hec.gov.pk>
> 
> 
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