<div dir="auto">Hi,</div><div dir="auto">The restart file will deliver the potential parameters. I recommend to create a newly defined POTENTIAL_NEW file to copy different potentials for calc.. </div><div dir="auto"><br></div><div dir="auto">Best regards,</div><div dir="auto">Xuan</div><div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Cheng <<a href="mailto:pengc10@gmail.com">pengc10@gmail.com</a>>于2024年8月31日 周六21:20写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;padding-left:1ex;border-left-color:rgb(204,204,204)">Dear all,<div><br></div><div>I think copy the potential to inp file may also work. Please correct me if I'm wrong.<br><div><br></div><div> &KIND Yb<br> ELEMENT Yb<br> BASIS_SET DZV-MOLOPT-SR-GTH<br> POTENTIAL GTH-PBE<br> &POTENTIAL<br> 4 6 10 14<br> 0.500000000 1 -7.857588330<br> 4<br> 0.217536443 2 261.367665552 -258.017370096<br> 284.373264272<br> 0.278341463 2 452.078741970 -249.539240792<br> 147.629693880<br> 0.269939733 1 -13.844248648<br> 0.185203058 1 -33.857938124<br> &END POTENTIAL<br> &END KIND<br><br></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, August 31, 2024 at 8:03:42 AM UTC-5 Cheng wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;padding-left:1ex;border-left-color:rgb(204,204,204)">Thanks!<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, August 31, 2024 at 7:37:12 AM UTC-5 xuan wang wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;padding-left:1ex;border-left-color:rgb(204,204,204)"><div dir="auto">Hi,</div><div dir="auto">This POTENTIAL _FILE_NAME do cannot repeat, BASIS_SET_FILE_NAME can. You can copy potentials into one file, then for newly defined potential file name.</div><div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Cheng <<a rel="nofollow">pen...@gmail.com</a>>于2024年8月31日 周六20:33写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;padding-left:1ex;border-left-color:rgb(204,204,204)"></blockquote></div></div><div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;padding-left:1ex;border-left-color:rgb(204,204,204)"><div>Dear all,</div><div><br></div><div>
I am currently working with CP2K v2024.2 and would like to use different potential files for different elements. In the &DFT& section of my input file, I tried adding two potential file names as follows:
</div> POTENTIAL_FILE_NAME GTH_POTENTIALS <br><div> POTENTIAL_FILE_NAME LnPP1_POTENTIALS</div><div><br></div><div>However, I encountered the following error:
"Keyword POTENTIAL_FILE_NAME in section DFT should not repeat." </div><div><p>I would greatly appreciate any advice or suggestions on how to resolve this issue.</p><p>Thank you in advance for your help.</p></div><div>Best regards,<br></div><div>Cheng</div>
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