<div dir="ltr"><div>Dear Juerg,</div><div><br></div><div>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. <br></div><div><br></div><div>Regards,</div><div><br></div><div>Alejandro.<br></div><div><br></div><br>El miércoles, 6 de marzo de 2019, 10:32:01 (UTC+1), jgh escribió:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi
<br>
<br>have a look into the following input options:
<br>
<br>CP2K_INPUT / MOTION / MD
<br>
<br>ANGVEL_TOL
<br>ANGVEL_ZERO
<br>COMVEL_TOL
<br>
<br>regards
<br>
<br>Juerg Hutter
<br>------------------------------<wbr>------------------------------<wbr>--
<br>Juerg Hutter                         Phone : ++41 44 635 4491
<br>Institut für Chemie C                FAX   : ++41 44 635 6838
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<br>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
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<br>Date: 03/05/2019 09:22AM
<br>Subject: [CP2K:11368] Angular momentum not conserving during DFTB molecular dynamics.
<br>
<br>Dear CP2K users/developers,
<br>
<br>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,
<br>
<br>Alejandro.    
<br>
<br>
<br>
<br>  
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<br>
<br>[attachment "temp_plot.png" removed by Jürg Hutter/at/UZH]
<br>[attachment "kin_pot_cons_qty_plot.png" removed by Jürg Hutter/at/UZH]
<br>[attachment "input_file.inp" removed by Jürg Hutter/at/UZH]
<br>[attachment "<a href="http://trajectory.xyz" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Ftrajectory.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHHkFldIvmROQ1YTer0CRYPFxcZxQ';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Ftrajectory.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHHkFldIvmROQ1YTer0CRYPFxcZxQ';return true;">trajectory.xyz</a>" removed by Jürg Hutter/at/UZH]
<br></blockquote></div>