Multiwfn forum

sreenithya

Member

Registered: 2023-07-07

Posts: 2

Multiwfn crashes when I upload CP2K generated wfn

I wanted to plot spin density of a periodic system optimized in CP2K. However, multiwfn window crashes when wfn file is uploaded.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Multiwfn crashes when I upload CP2K generated wfn

The .wfn file produced by CP2K is completely different to the .wfn file produced by Gaussian and so on. To analyze wavefunction of CP2K, you should let CP2K to generate .molden file and then properly modify it. Please check Section 2.9.2.1 of Multiwfn manual on how to properly prepare the .molden based on CP2K.

sreenithya

Member

Registered: 2023-07-07

Posts: 2

Re: Multiwfn crashes when I upload CP2K generated wfn

Thank you Tian Lu