Multiwfn forum

Abdulrahman Allangawi

Member

Registered: 2025-02-25

Posts: 6

VASP Multiwfn support

Dear All,

I am doing some studies on VASP. I was wondering, is are there any types of analyses which are support periodic wavefunctions produced by VASP? As I see in "A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn" that Multiwfn supports CONTCAR and .chg files. However, I see no examples on VASP implementation.   

Thanks in advance for your response.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: VASP Multiwfn support

Multiwfn doesn't support wavefunction of VASP. Currently, for VASP users, Multiwfn can only do two kinds of analyses:
(1) Analyses solely based on geometries: Such as mIGM, IGM, promolecular NCI, van der Waals potentials, etc. See Section 2.9.3 of Multiwfn manual for full list. In this case, you can use POSCAR of VASP as input file.
(2) Analyses based on grid data, such as basin analysis, grid data manipulations (including calculating plane averaged curve, etc.), plotting plane map based on interpolation of 3D grid data, etc. The grid data can be loaded from such as CONTCAR, ELFCAR.

Abdulrahman Allangawi

Member

Registered: 2025-02-25

Posts: 6

Re: VASP Multiwfn support

Thanks a lot!