[CP2K:9669] SCAN FUNCTIONALS

蒋宁 jiangni... at 163.com
Mon Nov 13 11:35:06 CET 2017


Dear Prof Hutter:


Thanks for you answer, however, I found there are some error for SCAN funcational in CP2K 5.1 . When I use the key word "FUNCTIONAL MGGA_X_SCAN MGGA_C_SCAN" in INPUTFILE , I CAN NOT get a normal result, but "FUNCTIONAL MGGA_X_SCAN MGGA_C_TPSS" is OK, can you help me to deal with it ? thanks 
The test input and output was attached, Please check it.





At 2017-11-13 18:00:38, hut... at chem.uzh.ch wrote:
>Hi
>
>the SCAN functional is available through the libxc interface
>with version 3.0.0 (libxc version) and CP2K version 4.1 or later.
>
>regards
>
>Juerg Hutter
>--------------------------------------------------------------
>Juerg Hutter                         Phone : ++41 44 635 4491
>Institut für Chemie C                FAX   : ++41 44 635 6838
>Universität Zürich                   E-mail: hut... at chem.uzh.ch
>Winterthurerstrasse 190
>CH-8057 Zürich, Switzerland
>---------------------------------------------------------------
>
>-----cp... at googlegroups.com wrote: -----To: "cp... at googlegroups.com" <cp... at googlegroups.com>
>From: 蒋宁 
>Sent by: cp... at googlegroups.com
>Date: 11/13/2017 01:16AM
>Subject: [CP2K:9668] SCAN FUNCTIONALS
>
>Dear ALLDo anyone know how to use the scan functional in CP2K ? thanks
>
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