Hi,<div>I need to track the potential energy of a system during an AIMD run as an indicator of its deformation under extreme conditions. The idea is to collect the equivalent of the potential energy obtained from classical MD with force fields, but using instead the ab initio Hamiltonian.</div><div><br /></div><div>Regards,</div><div> - Fernan<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, February 26, 2025 at 10:42:56 AM UTC+1 Jürg Hutter wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi
<br>in MD simulations using DFT the 'Potential' is just the total electronic energy from the
<br>DFT calculation at given atomic positions.
<br>Maybe, if you state more clearly what you want to do, we can give more specific answers.
<br>regards
<br>JH
<br>
<br>________________________________________
<br>From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of <a href data-email-masked rel="nofollow">fsai...@gmail.com</a> <<a href data-email-masked rel="nofollow">fsai...@gmail.com</a>>
<br>Sent: Wednesday, February 26, 2025 8:06 AM
<br>To: cp2k
<br>Subject: [CP2K:21213] potential energy definition in MD
<br>
<br>Dear CP2k developers,
<br>I would like to ask how is the potential energy defined in MD simulations? That is, what are the contributors to this property. I guess that for e.g. the Hartree and XC energy are sources to this property. If possible, it would be great if you could point me to the code lines that do this summation.
<br>
<br>Sincerely,
<br> - Fernán Saiz, PhD
<br>ALBA Synchrotron
<br>
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