[CP2K:7798] Re: Geo_opt

[hut... at chem.uzh.ch]

Hi

no this is the input structure. CP2K cannot write cif files.
Have a look in the OpenBabel tools for conversion from
xyz to cif.

regards

Juerg
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: celio angel 
Sent by: cp... at googlegroups.com
Date: 05/26/2016 02:50PM
Subject: [CP2K:7798] Re: Geo_opt

Thank you verry much.that's means that the output file of Geo_opt in cif format.or no.My goal is that the output file of coordinates in the format .cif.
 cordially

Le jeudi 26 mai 2016 00:59:03 UTC+1, celio angel a écrit :Dear,all users of CP2K code.it's possible to change the file .xyz containing the parametre of cell the others extansion like .cif. cordially



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