After checking some other forum posts of people using the same functional i believe it should be:<br /><br /> SCALE_COULOMB 0.22036<br /><div> SCALE_LONGRANGE 0.77964</div><div><br /></div><div>Thanks again <br /></div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, April 17, 2025 at 3:14:30 PM UTC+1 Harry Richardson 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>Hi Frederick, <br></div><div><br></div><div>Thank you so much for your support. I read the wb97X-D paper and came up with the following settings for HF. </div><div><br></div><div> &HF<br> FRACTION 0.22 ! From wB97X-D paper<br> &SCREENING<br> EPS_SCHWARZ 1.0E-10 ! affects convergence / accuracy? (choose same as WB97X_2LP.sec)<br> &END SCREENING<br> &INTERACTION_POTENTIAL<br> POTENTIAL_TYPE TRUNCATED<br> CUTOFF_RADIUS 10.0 ! (didn't see mentioned in paper choose same as WB97X_2LP.sec)<br> OMEGA 0.2 ! From wB97X-D paper<br> &END INTERACTION_POTENTIAL<br> &END HF</div><div><br></div><div>With these settings the calculation has converged, the only thing i am not sure about is if I need to scale the coulomb and longrange as is done within <span>WB97X_2TQZ.sec, do I need to use a mixed interaction potential? <br></span></div><div><br> SCALE_COULOMB 0.678792<br> SCALE_LONGRANGE 0.321208</div><div><br></div><div>the paper mentions:<br>"one first defines long-range LR and short-range SR operators to partition the Coulomb operator"</div><div><br></div><div> but i couldn't see exact values listed anywhere?</div><div><br></div><div>Thanks again for all your help, I owe you a beer!</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, April 17, 2025 at 12:42:02 PM UTC+1 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 Harry,</div><div>Consider them an inspiration as wB97X-2 is a double-hybrid functional, i.e. it has an additional MP2 correlation contribution and requires a rather different amount of HF exchange. Read the paper defining wB97X (and potentially also wB97X-2) how to set up the parameters.</div><div>HTH,</div><div>Frederick</div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Harry Richardson schrieb am Donnerstag, 17. April 2025 um 13:24:50 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>Thank you very much for your response Frederick, <br></div><div><br></div><div>I see there are some xc_sections that use the omega97X-D functional, <br></div><div>Do you think either:</div><div><a title="WB97X_2LP.sec" aria-label="WB97X_2LP.sec, (File)" href="https://github.com/cp2k/cp2k/blob/master/data/xc_section/WB97X_2LP.sec" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/cp2k/cp2k/blob/master/data/xc_section/WB97X_2LP.sec&source=gmail&ust=1744985698002000&usg=AOvVaw2mi-Fu3PJ5Pn5529TX7KPl">WB97X_2LP.sec</a> or <a title="WB97X_2TQZ.sec" aria-label="WB97X_2TQZ.sec, (File)" href="https://github.com/cp2k/cp2k/blob/master/data/xc_section/WB97X_2TQZ.sec" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/cp2k/cp2k/blob/master/data/xc_section/WB97X_2TQZ.sec&source=gmail&ust=1744985698002000&usg=AOvVaw2xjXLHDAiwhvID-Mnt5b1j">WB97X_2TQZ.sec</a></div><div>may be suitable, or would it be better to define it myself. <br></div><div><br></div><div><br></div><div>Thanks again <br></div><div>Harry <br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, April 17, 2025 at 12:04:05 PM UTC+1 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 Harry,</div><div>You have to setup a suitable HF section (see <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/HF.html" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/HF.html&source=gmail&ust=1744985698002000&usg=AOvVaw1fF9goWzT_9hGrBJz_mMul">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/HF.html</a>). CP2K will not do it by itself except of an available shortcut as stated in the manual (see <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL.html" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL.html&source=gmail&ust=1744985698002000&usg=AOvVaw3U9DYDvff6bUQJTCtgZxiO">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL.html</a>). Compare the already available xc_sections in the CP2K data directory (<a href="https://github.com/cp2k/cp2k/tree/master/data/xc_section" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/cp2k/cp2k/tree/master/data/xc_section&source=gmail&ust=1744985698002000&usg=AOvVaw2UWtB2SdlvAycSzND-jKYl">https://github.com/cp2k/cp2k/tree/master/data/xc_section</a>) for their setup.</div><div>Best,</div><div>Frederick</div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Harry Richardson schrieb am Donnerstag, 17. April 2025 um 11:15:16 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">i have been suggested to use multiplicity 3, I have tried and does not affect convergence, please see attached. <br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, April 17, 2025 at 9:36:10 AM UTC+1 Harry Richardson 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>Hi all, I am pretty new to DFT and trying to run some single atom (C) DFT to use as a subtraction when fine tuning a machine learned force field for MD. As such it needs to be run at the same level of theory as my full system calculations. <br></div><div><br></div><div>I just need single point energies. <br></div><div><br></div><div>At the moment it is not converging, I have attached my input and output files, i am using the omega97X-D functional. <br></div><div><br></div><div>Some thing I have tried include: <br></div><div><ul><li>Changing the box from periodic to non periodic</li><li>Reducing mixing</li><li>Increasing & decreasing the size of the box <br></li><li>Changing multiplicity <br></li><li>Reducing cutoff <br></li></ul><div>The energy change per step seems to reduce over steps but does not converge. <br></div><div><br></div><div>I am using the DZVP-MOLOPT basis set and GTH-PBE-q4 potential as suggested in here: <a href="https://www.cp2k.org/exercises:2018_uzh_cmest:faq" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://www.cp2k.org/exercises:2018_uzh_cmest:faq&source=gmail&ust=1744985698002000&usg=AOvVaw2bR-NUkKXSXf_hXpcmlwAU">https://www.cp2k.org/exercises:2018_uzh_cmest:faq</a> <br></div><div>potentially that is the issue? <br></div><div><br></div><div>Would appreciate any help you can provide <br></div><div><br></div><div>Thanks</div></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div>
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