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

[Golokesh Santra]

Dear Juerg,
 Thank you for your response.

regards,
Golokesh

On Thu, Nov 1, 2018 at 12:15 PM <hut... at chem.uzh.ch> wrote:

> 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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