[CP2K-user] [CP2K:17591] Re: CP2K+SIRIUS with dispersion functionals

[Anton Kozhevnikov]

Dear Dialogicus!
We are looking into the issue and get back to you once it is solved.

With kind regards,
Anton.

On Friday, September 2, 2022 at 11:02:29 AM UTC+2 Dialogicus wrote:

> Dear CP2K users, 
>
> As CP2K manual says it’s possible to use Van der Waals functionals in the 
> plane-wave calculations with SIRIUS.
>
> I tried to run Fm3m gold cell optimization using pseudopotential PW method. 
> VdW interactions were taken into account in VDW_POTENTIAL subsection with 
> NON_LOCAL type of dispersion functional. However, it seems there’s no 
> difference between calculations with and without dispersion correction. I 
> suspect the vdW functionals don’t work in my case.
>
> My CP2K and SIRIUS are both linked with libvdwxc library. 
>
> I don’t know what I’m doing wrong. Is any ideas?
>
> My input and output files (with and without vdW correction) are attached 
> below.
>

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