[CP2K:10681] Symmetr monoclinic gamma ab

[hut... at chem.uzh.ch]

Hi

I think this option is only available in a more recent version of CP2K.

best

Juerg
--------------------------------------------------------------
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: "Andres Ortega" 
Sent by: cp... at googlegroups.com
Date: 08/28/2018 11:31AM
Subject: [CP2K:10681] Symmetr monoclinic gamma ab

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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