Could this code to deal with the Spin orbital coupling (SOC) system ?

afonari / emc

Effective Mass Calculator for Semiconductors

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Could this code to deal with the Spin orbital coupling (SOC) system ? #12

Open Dongyangw opened 7 years ago

Dongyangw commented 7 years ago

I need to do effective mass calculation from band structure within SOC effect considered by VASP. Could you please tell me how to set band number in inp file for SOC system ?

jaroli commented 7 years ago

SOC calculations are possible and they don't really change the emc.py workflow. Just select the same band number you would for a regular calculation without SOC.