[CP2K:5142] question

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

Hi

RUN_TYPE CELL_OPT

check the many example inputs in the regtest directories that use this option.

grep -iR cell_opt tests

regards

Juerg Hutter

--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie                  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: cp... at googlegroups.com
From: ADIL 
Sent by: cp... at googlegroups.com
Date: 04/07/2014 04:16PM
Subject: [CP2K:5142] question

   
hello, I want to know how I can minimize both the energy and the cell in a single file entered. in first place I introduced the optimization of the cell but when I add force it n 'accepts a step.  
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