Re: Charge analysis with CHGCAR file

dummy@example.com (sobereva) — Wed, 01 Jun 2022 16:48:18 +0000

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

Charge analysis with CHGCAR file

dummy@example.com (arosen) — Wed, 01 Jun 2022 06:41:12 +0000

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

Multiwfn forum / Charge analysis with CHGCAR file

Re: Charge analysis with CHGCAR file

Charge analysis with CHGCAR file