<div>Hi</div><div><br /></div><div>You could try comparing to the alternative implementation:</div><div>D4_REFERENCE_CODE F<br /></div><div><br /></div><div>Did you also check the other parameters?</div><div><span><span>FACTOR_S9_TERM</span></span></div><div>D4_CUTOFF</div><div><span><span>D4_CN_CUTOFF</span></span></div><div><span><span>R_CUTOFF</span></span></div><div><span><span><br /></span></span></div><div><span><span>best wishes</span></span></div><div><br /></div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, July 30, 2025 at 1:27:27 PM UTC+2 Jürg Hutter 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;">Hi
<br>
<br>I have to guess, but here I my two top options:
<br>
<br>1) Poisson solver: use WAVELET, it is more accurate than MT
<br>2) D4: check that CP2K and ORCA have the same D4 contributions
<br>
<br>regards
<br>JH
<br>
<br>________________________________________
<br>From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Lim Jia Yang <<a href data-email-masked rel="nofollow">limjiay...@gmail.com</a>>
<br>Sent: Tuesday, July 29, 2025 2:53 PM
<br>To: cp2k
<br>Subject: [CP2K:21699] Discrepancy in using Range-Separated Hybrid Functional with D4 Correction
<br>
<br>Dear CP2K community,
<br>
<br>CP2K version 2025.1, ORCA version 6.1.0
<br>I am doing benchmarking on vertical detachment energy. Both functionals used are from Libxc for calculations in ORCA and CP2K.
<br>
<br>First method: LC-ωPBE+D3BJ(2016)
<br>Second method: LC-ωPBE08+D4
<br>
<br>The first method gives similar values with a ~0.0002 eV difference between ORCA and CP2K. The second method shows differences of ~0.024 eV, with CP2K being lower.
<br>
<br>Any advice is really appreciated. I hope I didn't make some mistakes in the input.
<br>
<br>Attached are the CP2K input files for both methods. The output file for the second method shows "POWELL| Error in trust region". The same error appears when D4 correction is removed.
<br>
<br>ORCA input line for the first method:
<br>! D3BJ aug-cc-pVTZ TightSCF DEFGRID3
<br>%method
<br> method dft
<br> functional hyb_gga_xc_lc_wpbe
<br> D3S6 1.00
<br> D3A1 0.563761
<br> D3S8 0.906564
<br> D3A2 3.593680
<br>end
<br>ORCA input line for the second method:
<br>! D4 aug-cc-pVTZ TightSCF DEFGRID3
<br>%method
<br> method dft
<br> functional hyb_gga_xc_lc_wpbe08_whs
<br> D4S6 1.00
<br> D4A1 0.378
<br> D4S8 1.170
<br> D4A2 4.816
<br>end
<br>
<br>--
<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 data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a><mailto:<a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>>.
<br>To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/6860d009-2149-4781-84ee-227085e3a60bn%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/6860d009-2149-4781-84ee-227085e3a60bn%2540googlegroups.com&source=gmail&ust=1753968409275000&usg=AOvVaw2O4kOVKJ58-IkHoC8M9DMn">https://groups.google.com/d/msgid/cp2k/6860d009-2149-4781-84ee-227085e3a60bn%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/6860d009-2149-4781-84ee-227085e3a60bn%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/6860d009-2149-4781-84ee-227085e3a60bn%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1753968409275000&usg=AOvVaw00TDithUuWIbDjmhy1W1AW">https://groups.google.com/d/msgid/cp2k/6860d009-2149-4781-84ee-227085e3a60bn%40googlegroups.com?utm_medium=email&utm_source=footer</a>>.
<br></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/8c8e504d-b514-4d93-a8d5-89f9fac1eb1cn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/8c8e504d-b514-4d93-a8d5-89f9fac1eb1cn%40googlegroups.com</a>.<br />