[CP2K:4851] Re: How many DFT functionals are available in CP2K?

Huan Wang huan... at mail.huji.ac.il
Sun Dec 15 12:50:16 CET 2013


Hi Samuel,
Thanks for your reply. Is that means the functional which do not have
keywords could not use directly and needs to compile?


On Fri, Dec 13, 2013 at 2:48 PM, Samuel Andermatt <
samuel.a... at student.ethz.ch> wrote:

> I would assume that the functionals that have keywords are the functionals
> that are implemented.
>
>
> On Monday, December 9, 2013 3:38:14 PM UTC+1, huan... at mail.huji.ac.ilwrote:
>>
>> Dear All,
>>
>> I would like to know how many DFT functionals are available in CP2K. I
>> just found some functionals in XC_FUNCTIONAL<http://manual.cp2k.org/cp2k-2_3-branch/CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL.html> section in
>> CP2K manual, shown as below,
>>
>>    - SECTION_PARAMETERS<http://manual.cp2k.org/cp2k-2_3-branch/CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL.html#list_SECTION_PARAMETERS>
>>
>> List of valid keywords:
>>
>>    - B3LYP
>>    - BLYP
>>    - BP
>>    - HCTH120
>>    - NONE
>>    - NO_SHORTCUT
>>    - OLYP
>>    - PADE
>>    - PBE
>>    - PBE0
>>    - TPSS
>>
>>
>> Are there the all functionals available for CP2K? If not, where to find
>> the list for all the functionals?
>>
>> Best wishes,
>> Huan
>>
>>
>>  --
> You received this message because you are subscribed to a topic in the
> Google Groups "cp2k" group.
> To unsubscribe from this topic, visit
> https://groups.google.com/d/topic/cp2k/Geq2kPcjg6c/unsubscribe.
> To unsubscribe from this group and all its topics, send an email to
> cp2k+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at http://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/groups/opt_out.
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20131215/8791298a/attachment.html>


More information about the CP2K-user mailing list