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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.

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.

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.

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.