[CP2K:7175] Re: RPBE functional

Guanna Li guanna... at gmail.com
Thu Nov 19 13:42:24 UTC 2015


My mistake. Sorry.

On Thursday, November 19, 2015 at 11:33:00 AM UTC+1, S Ling wrote:
>
> RPBE is not RevPBE. These are different functionals.
>
> SL
>
> On 19 November 2015 at 09:29, Guanna Li <guan... at gmail.com <javascript:>
> > wrote:
>
>> I use this section to evoke RPBE:
>>
>>     &XC
>>       &XC_FUNCTIONAL
>>        &PBE
>>        PARAMETRIZATION REVPBE
>>        &END PBE
>>       &END XC_FUNCTIONAL
>>
>> On Sunday, November 15, 2015 at 1:52:23 AM UTC+1, jiabo wrote:
>>>
>>> Hi every CP2K user,
>>>
>>> I am looking for the RPBE functional in the reference manual, but can 
>>> not find it. Does anyone know how to call RPBE in the cp2k input file?
>>>
>>> Best regards,
>>> Jiabo
>>>
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