My Community

Dear All,

Could you please tell what is the standard procedure to carry out calculations using HSE with spin-orbit interaction turned on? Should we just carry out an HSE calculation, then read CHGCAR and do a calculation with spin-orbit turned on?

Thanks.

In my case,

I do PBE+SOC with relaxation of ionic positions, then get CONTCAR.
Copy CONTCAR to POSCAR in a new directory, and turn on HSE related tags in INCAR,
This is my HSE+SOC starting stage.

How about other guys?