RPBE functional

jiabo

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Nov 14, 2015, 7:52:23 PM11/14/15

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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

S Ling

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Nov 15, 2015, 6:31:25 PM11/15/15

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Hi

I think RPBE is not implemented in CP2K, but you can use it from Libxc.

SL

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Guanna Li

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Nov 19, 2015, 4:29:42 AM11/19/15

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I use this section to evoke RPBE:

&XC

&XC_FUNCTIONAL

&PBE

PARAMETRIZATION REVPBE

&END PBE

&END XC_FUNCTIONAL

S Ling

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Nov 19, 2015, 5:33:00 AM11/19/15

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RPBE is not RevPBE. These are different functionals.

SL

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Guanna Li

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Nov 19, 2015, 8:42:24 AM11/19/15

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My mistake. Sorry.

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