[CP2K:7797] Re: Geo_opt

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu May 26 12:43:44 UTC 2016


have you checked the example I pointed you to? There you find
the following input (slightly adapted)

      COORD_FILE_NAME  file.cif


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

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: celio angel 
Sent by: cp... at googlegroups.com
Date: 05/26/2016 02:36PM
Subject: [CP2K:7797] Re: Geo_opt

Thank you for the answers. Ihave make this changes in the input file:
 but it's gives a error.how to solve this problem.

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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