Fermi surface and 2D spin texture

[maxime_laniel]

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.

[manuel_engel1]

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.

[maxime_laniel]

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.

[maxime_laniel]

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.

[manuel_engel1]

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.