[CP2K-user] [CP2K:13155] Kpoint symmetry true with spglib

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Apr 23 08:39:19 UTC 2020


this feature is not implemented. A symmetry reduced k-point grid
cannot be used.


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: "cp2k" <cp... at googlegroups.com>
From: "Lorenzo Donà" 
Sent by: cp... at googlegroups.com
Date: 04/22/2020 07:39PM
Subject: [CP2K:13155] Kpoint symmetry true with spglib

Dear CP2K developers and users,

I would like to know how to perform a period calculation with symmetry true inside the kpoints input block in order to reduce the numbers of Kpoints in the reciprocal space
I compiled CP2K linking several libraries including spglib version 1.9.9 but when I run a simple optimization of a periodic system with the following computational setup the program stops whit this message:
  *   ___                                                                       *
  *  /   \                                                                      *
  * [ABORT]                                                                     *
  *  \___/                             CPASSERT failed                          *
  *    |                                                                        *
  *  O/|                                                                        *
  * /| |                                                                        *
  * / \                                                           cryssym.F:365 *
 here you have the keywords used inside the kpoints block

Probably I am missing something...
Could you please explain me how to fix this issue?
Thanks in advance
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