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Dear VASP team,

I am relatively new to using VASP, but would like to plot the Fermi surface and 2D spin texture of some materials. I have a code in PyPROCAR which will allow me to plot the results, but I don't know exactly how to do these calculations in VASP. Can someone explain what are the needed calculations and how to execute them in VASP?

Thanks.

Hi Maxime,

Thanks for posting on the VASP forum. I am unfamiliar with PyPROCAR so I'm not sure what is required besides the PROCAR file from a VASP calculation. The wiki page I linked to already contains some great information on how to calculate the required projections in VASP. However, here are some additional pointers:

• Set LORBIT=11 to generate the PROCAR file with minimal effort (mind: this setting might not be the most suitable for your system. Please, always do your own testing).
• Set ISPIN=2 together with MAGMOM for collinear spin-polarized calculations.
• Set LNONCOLLINEAR=True for a non-collinear magnetic calculation.
• Make sure that your k-point mesh specified in the KPOINTS file is suitable for displaying the Fermi surface.

For general questions regarding the usage of VASP, I refer you to the online documentation on the VASP wiki. Here is a list of example calculations that use the LORBIT tag.

Thank you very much for your help. I have attached the files needed in PyPROCAR for the spin texture and Fermi surface respectively. I have tried running a calculation with the INCAR, KPOINTS and POSCAR as well as a POTCAR and slurm.sh I added, but PyPROCAR was unable to plot a spin texture/Fermi surface with the results. The INCAR tags are not the same as you have mentionned and that could be the problem. Hope this helps.

Thanks.

Sorry, the folder for the Fermi surface files did not load. I have attached it here. I have tried running a calculation using the INCAR tags you recommended, but it gives me the exact same error in PyPROCAR. Also, what would be a suitable k-point mesh for the Fermi surface?

Best regards.

In this case, I am going to suggest that you contact the PyPROCAR developers or consult their online documentation. I don't know what the required input files are.

I will leave this thread open for some time in case you have a VASP-specific question on the topic afterwards.