[CP2K-user] [CP2K:17609] Re: CP2K+SIRIUS with dispersion functionals

[Mathieu Taillefumier]

Thanks for the feedback.

It was possible to go around this problem at an early stage of SIRIUS
integration to cp2k but it is not possible to do this anymore. I can come
up with a solution for the vdw correction but it will require modifying
cp2k accordingly. I would suggest you to open an issue on cp2k github site
(as feature to have) so I can track this. It should not take long to
include this feature to cp2k.For the time being i have no easy solution to
give you unless you are willing to add one line of code for testing and
recompiling.

As a temporary solution add this (it turns it on permanently)

CALL sirius_add_xc_functional(sctx, "XC_FUNC_VDWDF")

in sirius_interface.f after the line 186 and recompile. Remove the
FUNC_VDWXC keyword from the XC section and run it again.

*Warning: *it is a temporary solution for *testing *but it will give me
time to actually implement the real fix.

Best
M.


Le lun. 5 sept. 2022 à 10:09, Dialogicus <dialogicus at gmail.com> a écrit :

> 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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