[CP2K-user] [CP2K:17601] Re: CP2K+SIRIUS with dispersion functionals

[Dialogicus]

Thank you for your advice. Unfortunately, it doesn't work. CP2K can't 
identify FUNC_VDWDF as a keyword or subsection. The out file says


Possible matches for unknown subsection 

FUNC_VDWDF

   enum BEEFVDW in section 
%__ROOT__%FORCE_EVAL%DFT%KG_METHOD%XC%XC_FUNCTIONAL for keyword 
_SECTION_PARAMETERS_ score:  103
   subsection LDA_C_VWN in section 
%__ROOT__%FORCE_EVAL%DFT%KG_METHOD%XC%XC_FUNCTIONAL score:  103
   subsection MGGA_C_DLDF in section 
%__ROOT__%FORCE_EVAL%DFT%KG_METHOD%XC%XC_FUNCTIONAL score:  103
   subsection GGA_C_CCDF in section 
%__ROOT__%FORCE_EVAL%DFT%KG_METHOD%XC%XC_FUNCTIONAL score:  103
   enum BEEFVDW in section 
%__ROOT__%FORCE_EVAL%DFT%ENERGY_CORRECTION%XC%XC_FUNCTIONAL for keyword 
_SECTION_PARAMETERS_ score:  103

 *******************************************************************************
 *   ___                                                                   
    *
 *  /   \                                                                   
   *
 * [ABORT]                                                                 
    *
 *  \___/         unknown subsection FUNC_VDWDF of section XC_FUNCTIONAL   
    *
 *    |                                                                     
   *
 *  O/|                                                                     
   *
 * /| |                                                                     
   *
 * / \                                               
input/input_parsing.F:187 *
 *******************************************************************************


As far as I understand, this error means invalid syntax for CP2K, but not 
for SIRIUS. So, is there any way to send information about vdW functional 
directly to SIRIUS run (e.g. SIRIUS includes this functional automatically 
in each run)?

--
D.


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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