[CP2K-user] [CP2K:20328] Binary WFN file format

[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
: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Sumanti Patra <sumanti1357 at gmail.com>
Date: Friday, 14 June 2024 at 14:01
To: cp2k <cp2k at googlegroups.com>
Subject: Re: [CP2K:20328] Binary WFN file format
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
On Friday, June 14, 2024 at 12:38:14 PM UTC+2 Krack Matthias wrote:
Hi Sumanti

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

Best

Matthias

From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Sumanti Patra <suman... at gmail.com>
Date: Friday, 14 June 2024 at 12:24
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:20323] Binary WFN file format
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
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