[CP2K-user] Kpoint symmetry true with spglib

Lorenzo Donà lorech... at gmail.com
Wed Apr 22 17:38:58 UTC 2020


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

    &KPOINTS

      SCHEME MONKHORST-PACK 6 6 6

      SYMMETRY .TRUE.

      VERBOSE .TRUE.

    &END KPOINTS


Probably I am missing something...

Could you please explain me how to fix this issue?

Thanks in advance

lorenzo
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