How can do SOC calculations of a single layer MoS2 using vasp ?

23 June 2021 1 8K Report

I have already obtained the relaxed structure and the SCF calculations along with the DOS and Band structure but I am not sure how to get the SOC calculations

Sruthil Lal S B

In VASP you need to set LSORBIT tag to .TRUE. to take spin-orbit coupling into account in your calculations. Enabling this tag calculates the energy of the system for various direction of the magnetic moment.

Further, if you are particular about any spin quantization axes, you can set them to your choice with SAXIS-tag. Hiba Aljayyousi

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