FERMI SURFACE plotting in VASP

[Hrishit Banerjee]

Hello Everyone,
I need to plot FERMI SURFACE in VASP. How can this be done? IS there any script or code which can do this? Can anyone please help me out regarding this?
Regards
Hrishit Banerjee

[szvasp]

Hi Hrishit,

You can do it by Wannier90 (http://wannier.org/) which has interface with VASP as well.

Cheers,

Salman

[tomic]

Hi Hrishit,

You can do it by Wannier90 (http://wannier.org/) which has interface with VASP as well.

Cheers,

Salman

This would require construction of Wannier functions which might be too laborious and might not give accurate result if the band fit is not good.

Hello Everyone,
I need to plot FERMI SURFACE in VASP. How can this be done? IS there any script or code which can do this? Can anyone please help me out regarding this?
Regards
Hrishit Banerjee

I don't know if there is a program that does this in a more straight-forward way, but in general what you need is to calculate the band structure on a 3D grid of k-points, covering the Brillouin zone.

The easiest way is to let VASP construct the k-mesh by using Monkhorst-Pack or Gamma-centered k-grid specified in the KPOINTS file. Once that is finished, your band structure will be in the EIGENVAL file.

To plot the Fermi surface you just need to find isosurfaces where band energy is equal to the Fermi energy. Programs like XCrySDen can do that, but you will have to convert the EIGENVAL file into the BXSF format (here is the specification). Conversion is not a difficult task and a relatively simple Python script could do that.