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

[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：
>
> 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 <sun... at gmail.com 
> <javascript:>> 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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