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.
Proper workflow for an HSE06 calculation including SOC
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Re: Proper workflow for an HSE06 calculation including SOC
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.
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.
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- Newbie
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- Joined: Fri Mar 24, 2023 1:19 pm
Re: Proper workflow for an HSE06 calculation including SOC
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.
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.