[CP2K:10681] Symmetr monoclinic gamma ab

[Andres Ortega]

Dear Prof. Hutter, 

Thank you for your reply, 
That must be the case since I was using the 5.1 version


best, 

Andres O.

El jueves, 30 de agosto de 2018, 9:16:28 (UTC+2), jgh escribió:
>
> 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 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: "cp2k" <cp... at googlegroups.com <javascript:>> 
> From: "Andres Ortega" 
> Sent by: cp... at googlegroups.com <javascript:> 
> 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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