[CP2K:9669] SCAN FUNCTIONALS

[蒋宁]

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
>
>
>
>
>
>
>
> 
>
>
>
>-- 
>
>You received this message because you are subscribed to the Google Groups "cp2k" group.
>
>To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.
>
>To post to this group, send email to cp... at googlegroups.com.
>
>Visit this group at https://groups.google.com/group/cp2k.
>
>For more options, visit https://groups.google.com/d/optout.
>
>
>-- 
>You received this message because you are subscribed to the Google Groups "cp2k" group.
>To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.
>To post to this group, send email to cp... at googlegroups.com.
>Visit this group at https://groups.google.com/group/cp2k.
>For more options, visit https://groups.google.com/d/optout.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20171113/22f71c39/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: scan.inp
Type: application/octet-stream
Size: 1154 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20171113/22f71c39/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: scan.out
Type: application/octet-stream
Size: 9500 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20171113/22f71c39/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: scanx+tpssc.inp
Type: application/octet-stream
Size: 1154 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20171113/22f71c39/attachment-0002.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: scanx+tpssc.out
Type: application/octet-stream
Size: 49506 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20171113/22f71c39/attachment-0003.obj>