[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190925/3771fba8/attachment.htm>
More information about the CP2K-user
mailing list