[CP2K:7797] Re: Geo_opt

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

Hi

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

    &TOPOLOGY
      COORDINATE CIF
      COORD_FILE_NAME  file.cif
      CONNECTIVITY OFF
    &END

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
---------------------------------------------------------------

-----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:
&TOPOLOGY
 COORD_FILE_NAME {CIF}
 &END
 but it's gives a error.how to solve this problem.
 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



-- 

You received this message because you are subscribed to the Google Groups "cp2k" group.

To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.

To post to this group, send email to cp... at googlegroups.com.

Visit this group at https://groups.google.com/group/cp2k.

For more options, visit https://groups.google.com/d/optout.