[CP2K-user] [CP2K:11368] Angular momentum not conserving during DFTB molecular dynamics.

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

Hi

have a look into the following input options:

CP2K_INPUT / MOTION / MD

ANGVEL_TOL
ANGVEL_ZERO
COMVEL_TOL

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: ar26... at gmail.com
Sent by: cp... at googlegroups.com
Date: 03/05/2019 09:22AM
Subject: [CP2K:11368] Angular momentum not conserving during DFTB molecular dynamics.

Dear CP2K users/developers,

I'm trying to perform a molecular dynamics using DFTB, however the systems starts to rotate very fast and it doesn't appear to conserve angular momentum as you can see in the xyz trajectory. Eventually, my molecules dissociates. Temperature, conserved quantity, kinetic and potential energy seems fine as shown in the plots attached. Any kind of suggestion regarding the input file to solve this problem will be appreciated. Thanks in advance,

Alejandro.    



  
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[attachment "temp_plot.png" removed by Jürg Hutter/at/UZH]
[attachment "kin_pot_cons_qty_plot.png" removed by Jürg Hutter/at/UZH]
[attachment "input_file.inp" removed by Jürg Hutter/at/UZH]
[attachment "trajectory.xyz" removed by Jürg Hutter/at/UZH]