[CP2K-user] [CP2K:10887] Water cluster potential energy converges at the higher value than the starting structure(BOMD simulation, NVT )

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

Hi

you added kinetic energy (Temperature) to your system. This energy
is distributed to the different degrees of freedom and also
to the potential energy. 
If the total energy didn't drift (increase steadily) all is ok.

regards

Juerg Hutter
--------------------------------------------------------------
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: "Golokesh Santra" 
Sent by: cp... at googlegroups.com
Date: 11/01/2018 10:08AM
Subject: [CP2K:10887] Water cluster potential energy converges at the higher value than the starting structure(BOMD simulation, NVT )

Hello,
 I was trying water cluster BOMD simulation taking NVT ensemble into consideration. I have used MT Poisson Solver and 'Periodic None' in both POISSON and  CELL section. In the period of simulation(10ps with 0.5fs time step), I can see both the potential energy and total energy has increased from the starting structure and converge at the higher value very rapidly. The difference of the starting and converged(higher) energy is ~0.04 Hartree. I can not understand the phenomenon. Can you please explain why this is happening? 

Thanks in advance.


-Golokesh Santra
Ph.D. Student
Weizmann Institute of Science
Israel



  
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