How to calculate the effective mass using the mstar code

 

The mstar code allows to calculate the effective mass within DFT theory using a perturbation theory. To download the code developped by O. Rubel click on the following link:

mstar code

 The description of the code is detailed in the following article:

[Comp.
Phys. Commun. 107648 (2020) <https://doi.org/10.1016/j.cpc.2020.107648> ]

[Wien] KP in mstar output files

Majid Yazdani Wed, 02 Dec 2020 01:58:50 -0800

Dear Wien2k authors and users I try to calculate the effective mass tensor using the mstar code [Comp. Phys. Commun. 107648 (2020) <https://doi.org/10.1016/j.cpc.2020.107648> ] I downloaded and installed this code using the [ https://github.com/rubel75/mstar] successfully. I also performed the GaAs calculations which is explained in the Comp. Phys. Commun. 107648 (2020) <https://doi.org/10.1016/j.cpc.2020.107648> paper as an example. 

The results of this code are grouped by k-point index (KP) and then by the band index. Based on the band structure calculations the VBM and CBM of GaAs structure are at the Gamma point. It is noted in the paper that the KP of the Gamma point is 13 and this KP should be considered. I have two questions: 

1) How is the number of a kpoint index (for example gamma or L) determined? 

2) Which k-point index should be considered for calculating the electron and hole effective masses? Thanks, Majid Yazdani-Kachoei -- 

Majid Yazdani-Kachoei, Graduate Ph.D. student of Physics Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. ________________________