Multiwfn forum

lilirass

Member

Registered: 2022-02-11

Posts: 13

Restarting CP2K SCF Calculation with created .wfn by Multiwfn

Dear Multiwfn Community,

I am reaching out for assistance regarding a challenge I've encountered while attempting to restart an SCF calculation in CP2K using a modified .wfn file created with Multiwfn. Here's a summary of the steps I followed:

Initially, I used Multiwfn to convert a .molden file, which CP2K had generated and contained information about all occupied and unoccupied orbitals, into a .wfn file.

Subsequently, I made some necessary adjustments to the MO coefficients within the .wfn file.

I then tried to use the updated .wfn file to restart the SCF job in CP2K.

However, I ran into an issue where CP2K couldn't interpret the updated .wfn file for SCF_GUESS, even when no changes were made to the initially generated .wfn file created from the .molden file in Multiwfn.

I am currently seeking guidance on how to create a .wfn file using Multiwfn that is fully compatible with CP2K. When I attempted to use the generated .wfn file with Multiwfn, I received the following error and warning messages:

READ RESTART: WARNING: nspin is not equal
ABORT: Reducing nspin is not possible.

If anyone in the community has experience or insights regarding this issue, your assistance would be immensely valuable. Please do not hesitate to reach out if you require any specific files or further information.

Thank you very much in advance for your help.

Sincerely,

Lili Rassouli

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Restarting CP2K SCF Calculation with created .wfn by Multiwfn

Dear Lili Rassouli,

Please note that .wfn file of CP2K is completely different from the common .wfn file in the wavefunction analysis field. The .wfn file produced by CP2K calculation has a private format, and it is in binary form; in contrast, the .wfn file that can be loaded to / exported by Multiwfn is a plain text file. Multiwfn is unable to produce the private .wfn file of CP2K.

Best,

Tian