[Wien] KP in mstar output files

[Peter Blaha]

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.
>
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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