[Wien] Some questions about mstar code

Majid Yazdani yk.majid at gmail.com
Thu Dec 3 04:14:43 CET 2020


Dear Wien2k users and authors

My research area is DFT and I work with Wien2k code. Now, I need to
calculate the effective masses of my cases under study. For this, I
download and install the mstar code based on
https://github.com/rubel75/mstar. I use the combination of this code and
Wien2k19.2.

To learn the details of this cod, I read your interesting paper related to
this code [Comp. Phys. Commun. 107648 (2020)
<https://doi.org/10.1016/j.cpc.2020.107648>]. Based on this paper the
m0/m*ij components are grouped by k point index and then by band index.
Moreover, in the paper is noted that the kpoint index for Gamma point for
GaAs case is 13.

I have some questions about the output files of the mstar code. Could you
help me to find the answers to these questions, please?

1)      How the kpoint index (KP) of each k-point (for example Gamma, X, or
L point) is determined? (As is 13 for Gamma in GaAs)

2)      Which KP should be considered for calculating the effective mass
components of valence and conduction bands?

Thank you so much for your help.
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