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.shafi...@kaust.edu.sa <mailto:ukkay...@hec.gov.pk>
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
