[CP2K-user] [CP2K:12527] RPBE functional in CP2K

Thomas Kühne tku... at gmail.com
Fri Nov 22 08:24:49 UTC 2019


Dear Wanlu, 

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

Cheers, 
Thomas

> Am 22.11.2019 um 01:21 schrieb Wan-Lu Li <wanlu... at gmail.com>:
> 
> 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
> 
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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
tdku... at mail.upb.de
+49/(0)5251/60-5726

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