Thank you for the advice, Professor Hutter. I have since referenced the all-electron examples in the tests/QS sections and adjusted my input script accordingly (as seen in the attached .inp file). I have decided to separate the geometry optimizations into two separate simulations (one for EMIBF4 and one for EMI+). The content of this post refers to the geometry optimization of EMIBF4. However, after testing several SCF and GEO_OPT configurations, it seems that there are energy instabilities that occur after 5 energy evaluations as depicted here: <div><br /></div><div>SCF WAVEFUNCTION OPTIMIZATION<br /><br /> Step Update method Time Convergence Total energy Change<br /> ------------------------------------------------------------------------------<br /><br /> HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 91626<br /> HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 150682718957<br /> HFX_MEM_INFO| Number of sph. ERI's calculated: 54286634411<br /> HFX_MEM_INFO| Number of sph. ERI's stored in-core: 29731009090<br /> HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0<br /> HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 24555625321<br /> HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 64051<br /> HFX_MEM_INFO| Whereof max-vals [MiB]: 193<br /> HFX_MEM_INFO| Total compression factor ERI's RAM: 3.54<br /> HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0<br /> HFX_MEM_INFO| Total compression factor ERI's disk: 0.00<br /> HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 4<br /> HFX_MEM_INFO| Size of buffers [MiB]: 5<br /> HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 91793<br /><br /> 1 Pulay/Diag. 0.20E+00 105.6 93.15134943 -786.8938839625 -7.87E+02<br /> 2 Pulay/Diag. 0.20E+00 59.5 1424.78843686 -787.9112236525 -1.02E+00<br /> 3 Pulay/Diag. 0.20E+00 59.6 4.0852E+05 -804.4927698695 -1.66E+01<br /> 4 Pulay/Diag. 0.20E+00 58.8 2.6603E+05 -1012.0913997227 -2.08E+02<br /> 5 Pulay/Diag. 0.20E+00 60.1 1.2150E+05 -3042.9246578949 -2.03E+03<br /> 6 Pulay/Diag. 0.20E+00 58.7 1.3437E+05 -4156.9505747502 -1.11E+03<br /> 7 Pulay/Diag. 0.20E+00 59.4 58430.75278087 -4430.8543850289 -2.74E+02<br /> 8 Pulay/Diag. 0.20E+00 58.9 47799.10199568 -4482.5049850590 -5.17E+01<br /> 9 Pulay/Diag. 0.20E+00 59.9 42678.37923542 -4460.2090853173 2.23E+01<br /> 10 Pulay/Diag. 0.20E+00 58.6 29018.77397837 -4448.4858203716 1.17E+01<br /> 11 Pulay/Diag. 0.20E+00 60.1 30422.75295948 -4458.1250435109 -9.64E+00<br /> 12 Pulay/Diag. 0.20E+00 58.8 20157.27665011 -4462.7197837500 -4.59E+00<br /> 13 Pulay/Diag. 0.20E+00 60.2 20697.03326037 -4465.4866843212 -2.77E+00<br /> 14 Pulay/Diag. 0.20E+00 58.6 14035.03955462 -4464.6656749474 8.21E-01<br /> 15 Pulay/Diag. 0.20E+00 59.8 13859.56913168 -4455.4582585163 9.21E+00<br /> 16 Pulay/Diag. 0.20E+00 58.6 9844.63604592 -4439.6169244281 1.58E+01<br /> 17 Pulay/Diag. 0.20E+00 59.7 9086.46419396 -4429.7590093298 9.86E+00<br /> 18 Pulay/Diag. 0.20E+00 59.0 6252.68491596 -4451.0446941090 -2.13E+01<br /> 19 Pulay/Diag. 0.20E+00 59.8 5836.44669985 -4446.6123587806 4.43E+00<br /> 20 Pulay/Diag. 0.20E+00 58.7 4369.58978109 -4434.7404123014 1.19E+01<br /> 21 Pulay/Diag. 0.20E+00 59.8 3709.18259540 -4422.7286506587 1.20E+01<br /> 22 Pulay/Diag. 0.20E+00 58.8 2919.47259531 -4423.1759843663 -4.47E-01<br /> 23 Pulay/Diag. 0.20E+00 59.8 2418.12012615 -4420.5319920017 2.64E+00<br /> 24 Pulay/Diag. 0.20E+00 58.8 1984.95398922 -4419.3227006816 1.21E+00<br /> 25 Pulay/Diag. 0.20E+00 60.0 1707.00425122 -4420.3727826353 -1.05E+00<br /> 26 Pulay/Diag. 0.20E+00 59.0 1274.71842881 -4420.2666697595 1.06E-01<br /> 27 Pulay/Diag. 0.20E+00 60.3 1417.13141141 -4425.4603136343 -5.19E+00<br /> 28 Pulay/Diag. 0.20E+00 58.8 1104.03431671 -4418.0031624370 7.46E+00</div><div><br /></div><div>I was wondering, if there is any guidance or suggestions on how to handle these energy fluctuations when using the aug-cc-pvtz basis set and WB97X-D XC-functional? Additionally, I noticed that runtimes are approximately 1 minute per SCF iteration, I was curious if there was any advice on how to improve this runtime? I've attached a sample SLURM submission script that I used to generate the results located in the attached .out file. Please let me know if there is any additional information that I can provide and I greatly appreciate the support that you and the community provide.</div><div><br /></div><div>All my best,</div><div>Nick<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, October 22, 2024 at 3:48:22 AM UTC-4 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>you are missing the &HF section in your specification of the hybrid functional.
<br>Libxc only covers the density functional part, see the many examples in the tests/QS
<br>sections.
<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 Nicholas Laws <<a href data-email-masked rel="nofollow">nichol...@gmail.com</a>>
<br>Sent: Monday, October 21, 2024 4:14 PM
<br>To: cp2k
<br>Subject: [CP2K:20794] All-electron Geometry Optimization of EMIBF4
<br>
<br>Hi all,
<br>
<br>I am trying to do a geometry optimization for energy minimization of EMIBF4 using the aug-cc-pvtz basis set (attached below) and WB97X-D XC-functional. It seems that my optimization requires hundreds of SCF steps before convergence (as seen in the attached .out file) and I was wondering if there are any recommendations for doing all-electron geometry optimizations, especially for the one I discuss in this post (current implementation can be viewed in the attached .inp file)? Please let me know if there any additional information that I can clarify.
<br>
<br>Thank you, and I look forward to hearing from you.
<br>
<br>All my best,
<br>Nick
<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 on the web visit <a href="https://groups.google.com/d/msgid/cp2k/9ae46c98-afd4-4625-b769-6cf39a3fb5d2n%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/9ae46c98-afd4-4625-b769-6cf39a3fb5d2n%2540googlegroups.com&source=gmail&ust=1729782888835000&usg=AOvVaw2YmUlM2_mLAiRjaQgsTTwD">https://groups.google.com/d/msgid/cp2k/9ae46c98-afd4-4625-b769-6cf39a3fb5d2n%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/9ae46c98-afd4-4625-b769-6cf39a3fb5d2n%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/9ae46c98-afd4-4625-b769-6cf39a3fb5d2n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1729782888835000&usg=AOvVaw2qZ-D-7SozJUL72pvV0HMY">https://groups.google.com/d/msgid/cp2k/9ae46c98-afd4-4625-b769-6cf39a3fb5d2n%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/dbffa255-5afa-43c7-8bd5-875420594c7cn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/dbffa255-5afa-43c7-8bd5-875420594c7cn%40googlegroups.com</a>.<br />