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

[ar26... at gmail.com]

Dear Juerg,

Thank you very much for your reply! Using ANGVEL_ZERO TRUE solved my 
problem. But then I have the question: why do I have this initial angular 
momentum using DFTB? Initially my molecules have no velocity and with other 
methods, such as DFT BLYP, I don't have the same problem. 

Regards,

Alejandro.


El miércoles, 6 de marzo de 2019, 10:32:01 (UTC+1), jgh escribió:
>
> 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 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: "cp2k" <cp... at googlegroups.com <javascript:>> 
> From: ar2... at gmail.com <javascript:> 
> Sent by: cp... at googlegroups.com <javascript:> 
> 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] 
>
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