Multiwfn forum

arosen

Member

Registered: 2022-06-01

Posts: 1

Charge analysis with CHGCAR file

I am trying to perform a Voronoi deformation density (VDD) charge analysis from a VASP-formatted CHGCAR file. However, upon doing so, Multiwfn crashes because it is looking for a wfn file. To the best of my knowledge, the VDD analysis is independent of the wavefunction. Is there a way to disable checking of a wavefunction file when reading a VASP CHGCAR file?

The input is 7 > 2. The error is
Error: Your input file does not contain wavefunction information which is needed by this function! Please carefully check Section 2.5 of Multiwfn manual to understand which kind of input files can be used. You should use e.g. .wfn/.mwfn/.molden/.fch...
Press ENTER button to return

Edit: Never mind. I see the CHGCAR is not compatible yet with partial charge analyses in Multiwfn.

Thanks,
Andrew

Last edited by arosen (2022-06-01 06:46:34)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

Re: Charge analysis with CHGCAR file

Dear Andrew,

Although VDD formally only requires density information, Multiwfn currently can only calculate density needed by this analysis via wavefunction information.

Best regards,

Tian