Symmetr monoclinic gamma ab
Andres Ortega
oandr... at gmail.com
Tue Aug 28 09:31:28 UTC 2018
Dear CP2K Users,
I have been trying to do a cell optimization calculations using a symmetry
restrain, MONOCLINIC_GAMMA_AB.
However when I included in
&CELL
ABC 42.680 42.680 16.660
ALPHA_BETA_GAMMA 90 90 120
PERIODIC XYZ
MULTIPLE_UNIT_CELL 1 1 1
SYMMETRY MONOCLINIC_GAMMA_AB
&END CELL
I get this error
invalid value for enumeration:MONOCLINIC_GAMMA_AB *
*
| *
*
O/| *
* /|
| *
* / \
input/input_enumeration_types.F:226 *
*******************************************************************************
===== Routine Calling Stack =====
6 val_create_parsing
5 section_vals_parse
4 section_vals_parse
3 section_vals_parse
2 section_vals_parse
1 read_input
Rank 0 [Tue Aug 28 09:37:22 2018] [c1-1c0s7n1] application called
MPI_Abort(MPI_COMM_WORLD, 1) - process 0
Program received signal SIGABRT: Process abort signal.
Backtrace for this error:
Program received signal SIGSEGV: Segmentation fault - invalid memory
reference.
I was wondering if you could help me to figure it out why this isnt working?
best,
Andres Ortega Guerrero.
EPFL - LSMO
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