[CP2K:9669] SCAN FUNCTIONALS

polla... at gmail.com polla... at gmail.com
Thu Nov 16 07:03:49 CET 2017


See libXC changelog, https://gitlab.com/libxc/libxc/wikis/Libxc-changes

SCAN correlation functional did not appear until version 4.0.0 (only a 
couple months back). The devs of libXC also made extensive modifications to 
the code relative to version 3.0.0. These changes prevent CP2K from 
natively compiling against the newest versions.


-Travis


On Monday, November 13, 2017 at 5:35:13 AM UTC-5, 蒋宁 wrote:
>
> 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 <javascript:> 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 <javascript:>
> >Winterthurerstrasse 190
> >CH-8057 Zürich, Switzerland
> >---------------------------------------------------------------
> >
> >-----cp... at googlegroups.com <javascript:> wrote: -----To: "cp... at googlegroups.com <javascript:>" <cp... at googlegroups.com <javascript:>>
> >From: 蒋宁 
> >Sent by: cp... at googlegroups.com <javascript:>
> >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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