[Wien] Kpoint unit in the wien2k band structure

[Aamir Shafique]

Dear Govin and Oleg,
Thank for your reply. The k path will be still in 2pi/bohr if I used ang
(for lattice parameter) as an input.

*With Best Regards, *




*Aamir Shafique*



On Tue, Dec 24, 2019 at 8:37 PM Oleg Rubel <rubelo at mcmaster.ca> wrote:

> 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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