[CP2K-user] [CP2K:12272] input topology and cell with CIF format

[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

On Thu, Sep 26, 2019 at 2:04 AM Geng Sun <sungen... at gmail.com> wrote:

> 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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