Look into your case.klist (or case.klist:band). Of course the first
k-point in this list is kp=1, .....
It is your choice which k-points you put into the klist_band files.
Am 02.12.2020 um 10:58 schrieb Majid Yazdani:
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 <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.
_______________________________________________
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
--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at
-------------------------------------------------------------------------
_______________________________________________
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
