[CP2K-user] [CP2K:17592] Re: CP2K+SIRIUS with dispersion functionals

[Mathieu Taillefumier]

Hi,

CP2K implementation of vdw is completely independent of libvdwxc which is 
used in SIRIUS. It means in practice that 

   - there is no direct path in place in cp2k to parse the VDW_POTENTIAL 
   section and find the relevant functional supported in libvdwxc (and 
   SIRIUS).It should probably be added if possible.
   - the VDW_POTENTIAL section is simply ignored when SIRIUS is 
   initialized. It means that the calculations are correct but simply ignore 
   the vdw corrections.
   - CP2K documentation is misleading

If you wish to try a vdwxc functional with SIRIUS, then have a look at the 
functional supported by libvdwxc 
(https://libvdwxc.gitlab.io/libvdwxc/background.html#van-der-waals-forces) 
that fit your needs and then add it to the list of functional 
XC_FUNC_VDWDF, XC_FUNC_VDWDF2, or XC_FUNC_VDWDFCX to the libxc section of 
your input file. 

something like that might actually work.

&XC_FUNCTIONAL
        &GGA_X_PBE_SOL
        &END GGA_X_PBE_SOL
        &GGA_C_PBE_SOL
        &END GGA_C_PBE_SOL
        &FUNC_VDWDF
        &END FUNC_VDWDF
&END XC_FUNCTIONAL

let me know if it works or not.

Best

M.

Le vendredi 2 septembre 2022 à 11:02:29 UTC+2, Dialogicus a écrit :

> 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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