[CP2K:5190] Possibility of single point calculation

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Apr 16 09:59:28 CEST 2014



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

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Enlong Liu 
Sent by: cp... at googlegroups.com
Date: 04/15/2014 10:58PM
Subject: [CP2K:5190] Possibility of single point calculation

Dear fellows,

I want to know whether CP2K can do single-point energy calculation. Since I want to do geo_opt to a structure and then I want to fix some atoms in the structure and calculate the energy again, only the total energy without any further optimization. Is there any code in the manual corresponding to this kind of calculation? I can not find out any.....Thanks a lot for your help!

Best regards,  
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