Quantum Espresso: Does it work with mixed full relativistic and scalar relativistic potentials? How?

14 July 2021 1 8K Report

Hi all,

Does any one tell me what happen if full relativistic and scalar relativistic potentials used simultaneously in scf.input file in PW Quantum Espresso? Such as I have a compound of two elements, e.g. A and B in which the pseudopotential of A is scalar relativistic meanwhile B is full one. How does QE work?

All comments are greatly appreciated.

Abhinav Nag

It is recommended to use same kind of pseudopotentials but this can be one of exercise.

You can do one thing using same kind of Exchange correlation perform two sets of calculations one with same kind of pseudopotentials and one with mixed pseudopotentials.

The comparison of both will highlight the effect and that will be the best way to understand.

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