<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=utf-8"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div class="WordSection1"> Hi Nick<o:p></o:p> <o:p> </o:p> You set “RESTART_HESSIAN TRUE” but, most likely, you do not have a .hessian file.<o:p></o:p> <o:p> </o:p> Best<o:p></o:p> <o:p> </o:p> Matthias<o:p></o:p> <o:p> </o:p> <div id="mail-editor-reference-message-container"> <div> <div> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Nicholas Laws <nicholaslaws8@gmail.com> Date: Monday, 4 November 2024 at 20:56 To: cp2k <cp2k@googlegroups.com> Subject: Re: [CP2K:20853] All-electron Geometry Optimization of EMIBF4<o:p></o:p> </div> Dear Professor Hutter,<o:p></o:p> <div> <o:p> </o:p> </div> <div> I hope you are doing well! I have since updated the .inp file to reflect your suggestions. I am currently facing a leading blanks issue during the first optimization step:<o:p></o:p> </div> <div> <o:p> </o:p> </div> <div> *** WARNING in common/cp_files.F:376 :: The file name <> has leading *** *** blanks. <o:p></o:p> </div> <div> <o:p> </o:p> </div> <div> I was wondering if you or the community had any suggestions to fix this problem. I have attached the updated .inp file and the .out file from the job submission. Please let me know if you need any additional information and thank you for your time.<o:p></o:p> </div> <div> <o:p> </o:p> </div> <div> All my best,<o:p></o:p> </div> <div> Nick <o:p></o:p> </div> <div> <o:p> </o:p> </div> <div> <div> On Thursday, October 24, 2024 at 3:54:02 AM UTC-4 Jürg Hutter wrote:<o:p></o:p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> Hi you should do the following steps to get this running: 1) Use OT optimizer &SCF MAX_SCF 50 SCF_GUESS RESTART EPS_SCF 1E-6 &OT PRECONDITIONER FULL_ALL MINIMIZER DIIS &END OT &END SCF 2) Use EPS_Defualt 1.E-10 3) Optimize the structure (at least SCF, maybe geometry) first with a GGA functional (e.g. PBE) 4) Restart from that orbitals and use SCREEN_ON_INITIAL_P TRUE 5) Increase MAX_MEMORY (if possible) so that all integrals are kept incore 6) USE ADMM &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_TYPE ADMMQ EXCH_CORRECTION_FUNC PBEX &END AUXILIARY_DENSITY_MATRIX_METHOD with (add it) BASIS_SET_FILE_NAME BASIS_ADMM_ae and BASIS_SET AUX_FIT admm-2 7) Use BFGS for geometry optimizer, maybe even restart the Hessian from a previous GGA optimization 8) if the geometry optimization is not converging you might have to tighten the thresholds EPS_DEFAULT, EPS_SCF, EPS_SCHWARZ With these changes, you need about 40 Gb of memory and on 36 core a geometry step takes 1-2 minutes. regards JH ________________________________________ From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Nicholas Laws <nichol...@gmail.com> Sent: Wednesday, October 23, 2024 5:30 PM To: cp2k Subject: Re: [CP2K:20806] All-electron Geometry Optimization of EMIBF4 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: SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 91626 HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 150682718957 HFX_MEM_INFO| Number of sph. ERI's calculated: 54286634411 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 29731009090 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 24555625321 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 64051 HFX_MEM_INFO| Whereof max-vals [MiB]: 193 HFX_MEM_INFO| Total compression factor ERI's RAM: 3.54 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 4 HFX_MEM_INFO| Size of buffers [MiB]: 5 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 91793 1 Pulay/Diag. 0.20E+00 105.6 93.15134943 -786.8938839625 -7.87E+02 2 Pulay/Diag. 0.20E+00 59.5 1424.78843686 -787.9112236525 -1.02E+00 3 Pulay/Diag. 0.20E+00 59.6 4.0852E+05 -804.4927698695 -1.66E+01 4 Pulay/Diag. 0.20E+00 58.8 2.6603E+05 -1012.0913997227 -2.08E+02 5 Pulay/Diag. 0.20E+00 60.1 1.2150E+05 -3042.9246578949 -2.03E+03 6 Pulay/Diag. 0.20E+00 58.7 1.3437E+05 -4156.9505747502 -1.11E+03 7 Pulay/Diag. 0.20E+00 59.4 58430.75278087 -4430.8543850289 -2.74E+02 8 Pulay/Diag. 0.20E+00 58.9 47799.10199568 -4482.5049850590 -5.17E+01 9 Pulay/Diag. 0.20E+00 59.9 42678.37923542 -4460.2090853173 2.23E+01 10 Pulay/Diag. 0.20E+00 58.6 29018.77397837 -4448.4858203716 1.17E+01 11 Pulay/Diag. 0.20E+00 60.1 30422.75295948 -4458.1250435109 -9.64E+00 12 Pulay/Diag. 0.20E+00 58.8 20157.27665011 -4462.7197837500 -4.59E+00 13 Pulay/Diag. 0.20E+00 60.2 20697.03326037 -4465.4866843212 -2.77E+00 14 Pulay/Diag. 0.20E+00 58.6 14035.03955462 -4464.6656749474 8.21E-01 15 Pulay/Diag. 0.20E+00 59.8 13859.56913168 -4455.4582585163 9.21E+00 16 Pulay/Diag. 0.20E+00 58.6 9844.63604592 -4439.6169244281 1.58E+01 17 Pulay/Diag. 0.20E+00 59.7 9086.46419396 -4429.7590093298 9.86E+00 18 Pulay/Diag. 0.20E+00 59.0 6252.68491596 -4451.0446941090 -2.13E+01 19 Pulay/Diag. 0.20E+00 59.8 5836.44669985 -4446.6123587806 4.43E+00 20 Pulay/Diag. 0.20E+00 58.7 4369.58978109 -4434.7404123014 1.19E+01 21 Pulay/Diag. 0.20E+00 59.8 3709.18259540 -4422.7286506587 1.20E+01 22 Pulay/Diag. 0.20E+00 58.8 2919.47259531 -4423.1759843663 -4.47E-01 23 Pulay/Diag. 0.20E+00 59.8 2418.12012615 -4420.5319920017 2.64E+00 24 Pulay/Diag. 0.20E+00 58.8 1984.95398922 -4419.3227006816 1.21E+00 25 Pulay/Diag. 0.20E+00 60.0 1707.00425122 -4420.3727826353 -1.05E+00 26 Pulay/Diag. 0.20E+00 59.0 1274.71842881 -4420.2666697595 1.06E-01 27 Pulay/Diag. 0.20E+00 60.3 1417.13141141 -4425.4603136343 -5.19E+00 28 Pulay/Diag. 0.20E+00 58.8 1104.03431671 -4418.0031624370 7.46E+00 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. All my best, Nick On Tuesday, October 22, 2024 at 3:48:22 AM UTC-4 Jürg Hutter wrote: Hi you are missing the &HF section in your specification of the hybrid functional. Libxc only covers the density functional part, see the many examples in the tests/QS sections. regards JH ________________________________________ From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Nicholas Laws <nichol...@gmail.com> Sent: Monday, October 21, 2024 4:14 PM To: cp2k Subject: [CP2K:20794] All-electron Geometry Optimization of EMIBF4 Hi all, 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. Thank you, and I look forward to hearing from you. All my best, Nick -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com<mailto:cp2k+uns...@googlegroups.com>. 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"> 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">https://groups.google.com/d/msgid/cp2k/9ae46c98-afd4-4625-b769-6cf39a3fb5d2n%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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