[CP2K-user] input topology and cell with CIF format

Geng Sun sungen... at gmail.com
Thu Sep 26 00:04:21 UTC 2019


Dear CP2K users,

I would like to use CP2K to read cif file for the simulation cell and 
coordinates,
Therefore, my input file looks like:
      &CELL
         CELL_FILE_FORMAT CIF
         CELL_FILE_NAME input.cif
      &END CELL
      &TOPOLOGY
          COORD_FILE_FORMAT CIF
          COORD_FILE_NAME input.cif
      &END TOPOLOGY

While,  CP2K complains that:

 
*******************************************************************************
 *   ___                                                                   
    *
 *  /   \                                                                   
   *
 *  /   \                                                                   
   *
 * [ABORT]                                                                 
    *
 *  \___/                    invalid value for enumeration:CIF             
    *
 * [ABORT]                                                                 
    *
 *  \___/                    invalid value for enumeration:CIF             
    *
 *    |                                                                     
   *
 *    |                                                                     
   *
 *  O/|                                                                     
   *
 * /| |                                                                     
   *
 * / \                                     input/input_enumeration_types.F:
226 *
 
*******************************************************************************


 ===== Routine Calling Stack =====

            6 val_create_parsing
            5 section_vals_parse
            4 section_vals_parse
 *  O/|                          

So, what is the reason for the error? does it relate to the input file? or 
CP2K compiling?

Thank you very much in advance.

Best,

Geng
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