Hello everyone! I would genuinely love some advice from other electrochemistry folks. Thank you very much for your patience!<br /><br /><div>If the answer is just to test it, I will. I just want to avoid common pitfalls I might not be aware of. Thank you,</div><div><br /></div><div>Michela</div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, April 24, 2025 at 1:07:57 AM UTC-4 Michela Benazzi 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;"><div>Hello everyone,</div><div><br></div><div>I have posted here before regarding MD of electrochemical systems ran at potentiostatic/constant voltage settings. I am uncertain of how to run MD using a single constant voltage for my periodic unit cell. From my understanding:</div><div><ol><li> PERIODIC_EFIELD can have a constant electric field value, but that still means that the potential is varying with space.</li><li>EXTERNAL_POTENTIAL requires a functional that uses space coordinates, so I still cannot use for runs at a constant applied voltage.</li></ol><div>Are there any work arounds for anyone who has needed to replicate potentiostatic experiments? Am I better off just adding electrons to the system manually using CHARGE?</div><div><br></div><div>--> adding electrons manually, I think the next step would be to extract the electrostatic potential, but to be honest it seems to be a very roundabout, incorrect way to derive potential. And it would require me to blindly test different # added electrons before finding my target potential.</div><div><br></div><div>I would love to know what has worked for other electrochemistry people before. Thank you!<br><br>Michela</div></div></blockquote></div>
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/650f1f09-a682-42c2-b220-c1b2f580585en%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/650f1f09-a682-42c2-b220-c1b2f580585en%40googlegroups.com</a>.<br />