<div>Dear eftrsd,</div><div>Your input file contains tabs, please replace them with spaces (`sed -i "s/\t/ /g" cp2k.inp`). Beware that starting from version 8.1, the keyword MAP_CONSISTENT is not available anymore and has to be removed (its behavior became the default). With these changes, I can run your input file with the development version.
You should set EPS_SCF in your OUTER_SCF section to ${SCF_CONV}
</div><div>As a next step, optimize EPS_DEFAULT, CUTOFF and EPS_SCF.<br /></div><div>Please ensure that you provide correct periodicities. To me, it appears as if you want to simulate a fullerene molecule for which you should set PERIODICITY NONE in the CELL and the PERIODIC sections (default: XYZ=3D periodic).</div><div>HTH,</div><div>Frederick<br /></div><div><br /></div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">Thomas Kühne schrieb am Mittwoch, 3. Juli 2024 um 13:45:02 UTC+2:<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 style="word-wrap:break-word;line-break:after-white-space">Dear eftrsd, <div><br></div><div>the website is accessing the files within cp2K/data. The correct </div><div>one for the particular basis set you are requesting is: </div><div><a href="https://github.com/cp2k/cp2k/blob/master/data/BASIS_MOLOPT" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://github.com/cp2k/cp2k/blob/master/data/BASIS_MOLOPT&source=gmail&ust=1720093636252000&usg=AOvVaw3HXMdOjoKvKIg3qh0Ify2c">https://github.com/cp2k/cp2k/blob/master/data/BASIS_MOLOPT</a></div><div>Therein the TZV2PX-MOLOPT-GTH-q4 for carbs is present. </div><div><br></div><div>Best, </div><div>Thomas Kühne<br><div><br></div><div>P.S. BTW, I am also able to retrieve the correct basis sets and PPs </div><div>also vie Pierre Beaujean’s website … </div><div><br><blockquote type="cite"></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div>Am 03.07.2024 um 12:56 schrieb rashe...@<a href="http://gmail.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=http://gmail.com&source=gmail&ust=1720093636252000&usg=AOvVaw2o7roenbmrAEbBOTufp38m">gmail.com</a> <<a href data-email-masked rel="nofollow">rashe...@gmail.com</a>>:</div><br></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div>Hi Frederick,<div><br><div>Thanks for your response. Actually, the 7.1 and 9.1 versions are the only available options on the HPC that I can use currently. I am actually having trouble running a job on this HPC. So I would appreciate it a lot if someone ran the attached job oon their hardware and let me know if the run was successful. </div><div><br></div><div>Thanks,</div><div>eftrsd<br><br></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, July 3, 2024 at 11:09:09 AM UTC+3 Frederick Stein 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>Dear eftrsd,</div><div>I have never heard of this page before but if you mean the parameters for Carbon, then I am able to find them there. I am sure that you are able to find the parameters in the data directory (compare the current <a href="https://github.com/cp2k/cp2k/tree/master/data" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://github.com/cp2k/cp2k/tree/master/data&source=gmail&ust=1720093636252000&usg=AOvVaw14Zm65ZTruSBZUpst3LfhU">https://github.com/cp2k/cp2k/tree/master/data</a>) of your CP2K installation.<br></div><div>Anyways, is there a specific reason to stick to such an old version released 5 years ago? The current release is 2024.1.</div><div>Best,</div><div>Frederick<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr"><a rel="nofollow">rashe...@gmail.com</a> schrieb am Dienstag, 2. Juli 2024 um 18:17:08 UTC+2:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hello,<div><br><div>Sometime ago, I used cp2k version 2.6 with the basis set <b><font color="#0000ff">TZV2PX-MOLOPT-GTH-q4</font></b> with the potential <b><font color="#0000ff">GTH-PBE-q4</font></b>. I am now preparing cp2k files to be used in version 7.1, however, I cannot find this basis set in the updated data files found here:</div><div><br></div><div><a href="https://cp2k-basis.pierrebeaujean.net/" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://cp2k-basis.pierrebeaujean.net/&source=gmail&ust=1720093636252000&usg=AOvVaw2fKg-9WgI3_RO2hK0Nc3SX">https://cp2k-basis.pierrebeaujean.net/</a></div><div><br></div><div>Has it been renamed? Can I still use the older data files with the newer cp2k versions?</div><div><br></div><div>Thanks</div><div>eftrsd</div></div></blockquote></div></blockquote></div><div><br></div></div></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div>
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