[CP2K-user] [CP2K:19261] Re: Is there some code to read, write and modify WFN files

Leili Rassouli rassouli.leili at gmail.com
Tue Sep 19 14:40:11 UTC 2023

Hi Yi,

I'm facing a similar issue and need to work with binary .wfn files, making 
changes, and restarting calculations using the newly created .wfn file in 
the latest version of CP2K. I've noticed that the script mentioned earlier 
is compatible only with version 2.6, and I'm looking for a solution that 
works with the latest version.

I've also explored using Multiwfn for creating .wfn files, but it appears 
that the .wfn format produced by CP2K is different from the typical .wfn 
format used in wavefunction analysis. The CP2K .wfn file is in a private 
binary format, whereas Multiwfn deals with plain text files.

If you have any insights or a script that could help with my task in the 
latest CP2K version, I'd greatly appreciate your assistance.

Best regards,

On Monday, March 13, 2017 at 5:13:54 AM UTC-4 feihu liu wrote:

> When I use the Multiwfn program to read the WFN file got by cp2k, it exit 
> immediately ("*.RESTART.wfn") or  hint there's no 
> orbital("*.RESTART.wfn.bak-1"). So I think they may be not compatible. 
> 在 2017年3月2日星期四 UTC+8下午11:09:12,William Tao写道:
>> How about Multiwfn?
>> 在 2015年4月22日星期三 UTC-5上午7:39:14,姚懿写道:
>>> I would like to do a SCF calculation for a system then add some atom 
>>> without electron into it. So, the number of basis set is not consistent. 
>>> Would you please point out how to read and write WFN file so that I can 
>>> make the first SCF WFN file suitable for the latter restart.
>>> Yi

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