[CP2K-user] [CP2K:12548] Re: M06-2X DFT functional

[alejandro martinez]

Thank you very much for the clarification

El mié., 27 de nov. de 2019 a la(s) 03:33, Mohammad Alaraby (
mohamma... at gmail.com) escribió:

> Hi all,
>
> Thanks Frederick for the useful tips.
>
> I am failing to use M06-2X with any of the keywords you specified. I am
> using CP2K version 7.0 (Development Version).
>
> With XC_HYB_MGGA_XC_M06_2X or the X or C alone, it doesn't recognize the
> functional. [wrong functional name]
>
> any hints?
>
> Regards,
> Mohammad
>
> On Tue, Nov 26, 2019 at 5:36 PM Travis <polla... at gmail.com> wrote:
>
>> Hi,
>>
>> M06L is a local functional, there is no HF contribution. Just set the
>> LIBXC section.
>>
>> -T
>>
>>
>> On Tuesday, November 26, 2019 at 12:27:20 PM UTC-4, alejandro martinez
>> wrote:
>>>
>>> Thank you very much for the information, do you have an example where
>>> the HF section is added to the input file?
>>>
>>> El mar., 26 de nov. de 2019 a la(s) 04:35, 'Frederick Stein' via cp2k (
>>> c... at googlegroups.com) escribió:
>>>
>>>> Hi,
>>>>
>>>> Then you have to use the appropriate Libxc functional, look for the
>>>> original paper (or in the Libxc source code) for the Hartree-Fock fraction
>>>> and adjust the Hartree-Fock section accordingly. Unfortunately, CP2K does
>>>> not ask Libxc explicitly for the parameters of the Hartree-Fock section.
>>>> Thus, you have to provide the Hartree-Fock section yourself.
>>>>
>>>> Best,
>>>>
>>>> Frederick
>>>>
>>>> --
>>>> You received this message because you are subscribed to the Google
>>>> Groups "cp2k" group.
>>>> To unsubscribe from this group and stop receiving emails from it, send
>>>> an email to c... at googlegroups.com.
>>>> To view this discussion on the web visit
>>>> https://groups.google.com/d/msgid/cp2k/499c8742-bff8-4edd-9a12-880f178a6643%40googlegroups.com
>>>> <https://groups.google.com/d/msgid/cp2k/499c8742-bff8-4edd-9a12-880f178a6643%40googlegroups.com?utm_medium=email&utm_source=footer>
>>>> .
>>>>
>>> --
>> You received this message because you are subscribed to the Google Groups
>> "cp2k" group.
>> To unsubscribe from this group and stop receiving emails from it, send an
>> email to cp... at googlegroups.com.
>> To view this discussion on the web visit
>> https://groups.google.com/d/msgid/cp2k/0ec7e090-47b5-4c31-b24f-d9af4d18e7a8%40googlegroups.com
>> <https://groups.google.com/d/msgid/cp2k/0ec7e090-47b5-4c31-b24f-d9af4d18e7a8%40googlegroups.com?utm_medium=email&utm_source=footer>
>> .
>>
>
>
> --
> Mohammad Salem,
> +1(587)-708-4501
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp... at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/CAOsnjQ2CyOcG2xLURjhyX__0HA4pVT2-0qPgxXF7OC%3DE5WMCAg%40mail.gmail.com
> <https://groups.google.com/d/msgid/cp2k/CAOsnjQ2CyOcG2xLURjhyX__0HA4pVT2-0qPgxXF7OC%3DE5WMCAg%40mail.gmail.com?utm_medium=email&utm_source=footer>
> .
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191127/fcc91ba1/attachment.htm>