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Re: VASP Multiwfn support

dummy@example.com (Abdulrahman Allangawi) — Wed, 02 Apr 2025 19:12:29 +0000

Thanks a lot!

Re: VASP Multiwfn support

dummy@example.com (sobereva) — Wed, 02 Apr 2025 07:27:51 +0000

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.

VASP Multiwfn support

dummy@example.com (Abdulrahman Allangawi) — Tue, 01 Apr 2025 14:09:22 +0000

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.