input topology and cell with CIF format

[Geng Sun]

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

[Patrick Gono]

Dear Geng,

What version of CP2K are you running? For cell parameters, the .cif file format is only a possible option in the development version (7.0). Version 6.1 and older do not support .cif files in the &CELL section. The atomic coordinates should be fine, though, as .cif is accepted there.

Yours sincerely,

Patrick Gono

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[Geng Sun]

Hello Patrick,

Thank you very much.

I was using CP2K v6.1, so that is the problem.

Best,

Geng

在 2019年9月26日星期四 UTC-7上午12:09:54，Patrick Gono写道：

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