Dear Saleh,<div><br /></div><div>Thank you for your reply. Initially, I tried without KIND subsection and only with COORD and TOPOLOGY,  but cp2k gave me an error with stating that KIND subsection is missing.</div><div><br /></div><div>Best regards<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">6 Şubat 2024 Salı tarihinde saat 17:50:24 UTC+1 itibarıyla Muhammad Saleh şunları yazdı:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear Eren<br><br>I'm not sure if this will help but as far as I understand, KIND mostly for QM calculation for instance if you set METHOD as DFT. The detail is here: <br><br><a href="https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=tr&q=https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html&source=gmail&ust=1707341342424000&usg=AOvVaw2rEnSumrvXTBdC_s-abH0j">https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html</a><br><br><br>,while in the example of Deepmd, the method is FIST, which is classical molecular dynamics, where the deepmd potential itself is the "force field.".<br>Do you try to use the example as it is, except for the COORD and POT_FILE_NAME? <br><br>if you still encounter the problem, you can try it with I-PI first. Good luck<br><br>Best<br>MuS<br><br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, February 6, 2024 at 2:04:01 PM UTC+1 İsmail Eren 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">Dear all,<div><br></div><div>I am trying to run a cp2k calculation with trained potential from DeepMD.</div><div><br></div><div>I defined atoms, atom DeepMD potential file in &DEEPMD section.</div><div><br></div><div>Cp2k asks me  to location of basis set and potential file (Like GTH) in KIND subsection SUBSYS.</div><div><br></div><div>But example input file "<a href="https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-deepmd/DeePMD_W.inp" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=tr&q=https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-deepmd/DeePMD_W.inp&source=gmail&ust=1707341342424000&usg=AOvVaw1AJCX8eph4JtHUxmWprLCM">https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-deepmd/DeePMD_W.inp</a>" does not have the KIND for the atomic types.</div><div><br></div><div>What are your suggestions?</div><div><br></div><div>Thank you all!</div><div><br></div><div>Best regards</div></blockquote></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 on the web visit <a href="https://groups.google.com/d/msgid/cp2k/532377da-234d-4560-874b-05b701f34549n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/532377da-234d-4560-874b-05b701f34549n%40googlegroups.com</a>.<br />