how to plot square of wavefunction contour maps from VASP?

[alpinnovianus]

Dear experts,

I would like to plot a contour map of the square of the wavefunction in the cell, essentially reproducing Figure 4 and 5 of this paper:

https://www.sciencedirect.com/science/a ... via%3Dihub

D. Novikov and A. Freeman, “Van hove singularities and the role of doping in the stabilization, synthesis and superconductivity of HgBa2Can−1CunO2n+2+δ ”, Physica C: Superconductivity 216, 273–283 (1993). https://doi.org/10.1016/0921-4534(93)90071-W

Could you help me show how it's done with VASP outputs?
(if there's a script to do this available online or in your disposal, could you please share it with me?)

Also, will the procedure differ if one uses metagga/hybrid functional vs GGA functional?

Thank you.
alpin

[henrique_miranda]

I assume that by square of the wavefunction they mean the charge density.
This information is written to the CHGCAR file and can be visualized with a program such as VESTA:
https://jp-minerals.org/vesta/en/

What you should be aware is that in the CHGCAR only the soft part of the charge density is represented:
https://www.vasp.at/wiki/index.php/Proj ... _densities

The procedure does not differ for metagga/hybrid functionals.