Fwd: optimisation problem

[Bonakala Satyanarayana]

---------- Forwarded message ----------
From: Bonakala Satyanarayana <satyanaray... at gmail.com>
Date: Thu, Aug 30, 2012 at 10:35 PM
Subject: optimisation problem
To: cp... at googlegroups.com


Dear All,
         I am trying to do periodic  geometry  optimisation using CP2K
package. In simulation I constrained  first 224 atoms and started
optimisation. After optimisation completed, I visualised the movie file,
then I found constrained atoms are moving. I am enclosing input file also.
Can you suggest me, how to overcome this problem?.


-- 
Thank you...

B.Satyanarayana
Molecular modeling lab
JNCASR
Bangalore



-- 
Thank you...

B.Satyanarayana
Molecular modeling lab
JNCASR
Bangalore
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