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.

[hatedark1]

Sorry for the late reply, but I could finally test the 3 different approaches. Unfortunately, I had issues with them all and would like some help.

When using approach 1, I get an error in step 2 (using the WAVECAR file from the GGA calculation without SOC to perform an HSE06 calculation without SOC) that says "internal error in: rot.F at line: 803 EDWAV: internal error, the gradient is not orthogonal 1 5 -2.436e-4 If you are not a developer, you should not encounter this problem. Please submit a bug report."

When using approach 2, I get an error in step 2 (using the WAVECAR file from the GGA calculation without SOC to perform an HSE06 calculation with SOC) that says "ERROR: while reading WAVECAR, plane wave coefficients changed 10850 7205"

When using approach 3, I get an error in step 2 (using the WAVECAR file from the GGA calculation with SOC to perform an HSE06 calculation with SOC). The calculation exceeds the 7-day time limit on my HPC facility.

All of the input and output files are attached to this message. I would greatly appreciate help.

Best regards,
Lira.