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

[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
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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