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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