[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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