Proper workflow for an HSE06 calculation including SOC

[hatedark1]

Dear fellows,

I would like to know the proper workflow for an HSE06 calculation including SOC. I thought of three possible ways:

1) Perform a GGA calculation without SOC (vasp_std). Use the WAVECAR file from the GGA calculation without SOC to perform an HSE06 calculation without SOC (vasp_std). Use the WAVECAR file from the HSE06 calculation without SOC to perform an HSE06 calculation with SOC (vasp_ncl);

2) Perform a GGA calculation without SOC (vasp_std). Use the WAVECAR file from the GGA calculation without SOC to perform an HSE06 calculation with SOC (vasp_ncl);

3) Perform a GGA calculation with SOC (vasp_ncl). Use the WAVECAR file from the GGA calculation with SOC to perform an HSE06 calculation with SOC (vasp_ncl).

Are they all correct? Which one is more appropriate?

Best regards,
Lira.

[merzuk.kaltak]

Dear Lira,

in principle all three workflows are correct and if properly converged to the same magnetic orientation would give you the same result.
Workflow 2 might be the fastest one, followed by 3.
Workflow 1 would be good choice if you have convergence issues with the other workflows.

[hatedark1]

Dear Merzuk,

Thank you for the reply. I will try the different approaches and see which one runs best for my materials and machines.

Best Regards,
Lira.