[Wien] Kpoint unit in the wien2k band structure

[Gavin Abo]

The WIEN2k 19.1 usersguide [1] (page 11) states that a type of natural 
units [2] is used: "Rydberg atomic units are used except internally in 
the atomic-like programs (LSTART and LCORE) or in subroutine outwin 
(LAPW1, LAPW2), where Hartree units are used. The output is always given 
in Rydberg units."

The unit of k in case.spaghetti_ene is given in the post at:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05273.html

There k is 2*pi//a/, where /a/ is in unit of bohr. Thus, the answer to 
your question is 1/bohr.

Of course, if you are using the parabolic effective mass approximation, 
converting it to the SI system with unit of pi/m is recommended [3] but 
that approximation typical works best in simplistic cases [4].  As far 
as I know, the finite difference method that most likely would work 
better as a general approach for all structures has still not been 
implement yet for WIEN2k [5].

[1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
[2] https://en.wikipedia.org/wiki/Natural_units#Atomic_units
[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16786.html
[4] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19411.html
[5] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11446.html

On 12/24/2019 12:58 AM, 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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