Binary WFN file format

[Sumanti Patra]

Dear all,

I would like to know if the binary WFN file written by CP2K as output contains the coefficients for both gaussian basis and the plane wave basis?

If anyone has any insight, please share it. That would be really helpful.

Thanks,

Best regards,

Sumanti

[Krack Matthias]

Hi Sumanti

 

CP2K’s binary wfn file contains only the coefficients of the Gaussian basis.

 

Best

 

Matthias

 

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/a5e0704d-65b3-47b2-9421-86332b2f93cen%40googlegroups.com.

[Sumanti Patra]

Dear Matthias,

Thank you so much for the reply. But I still have some confusion as CP2K uses a combination of gaussian waves and plane waves in the basis set for calculation. 

So, The output binary WFN file does not contain the full wave function or it does?

Best,

Sumanti

[Krack Matthias]

Hi Sumanti

 

The binary wfn file contains the full wave function. The plane waves basis is only used as an auxiliary basis set for the electronic density.

 

Best

 

Matthias

 

From

: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Sumanti Patra <suman...@gmail.com>
Date: Friday, 14 June 2024 at 14:01
To: cp2k <cp...@googlegroups.com>
Subject: Re: [CP2K:20328] Binary WFN file format

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/6fade6e5-7572-4bbf-a4e9-2e1dfaf0855an%40googlegroups.com.