RPBE functional in CP2K

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Wan-Lu Li

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Nov 21, 2019, 7:21:40 PM11/21/19
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Dear users,

Does anyone know how to use RPBE functional in CP2K input file? I didn't find it in the manual. Thanks in advance.

Best regards,
Wanlu

Thomas Kühne

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Nov 22, 2019, 4:12:05 AM11/22/19
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Dear Wanlu, 

the RPBE is not natively implemented in CP2K, but is nevertheless 
available as GGA_X_RPBE via the libXC library. 

Cheers, 
Thomas

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==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany

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