Dear Professor Hutter,<div><br /></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:</div><div><br /></div><div>*** WARNING in common/cp_files.F:376 :: The file name <> has leading ***<br /> *** blanks.    </div><div><br /></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.</div><div><br /></div><div>All my best,</div><div>Nick </div><div><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, October 24, 2024 at 3:54:02 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>you should do the following steps to get this running:
<br>
<br>1) Use OT optimizer
<br> &SCF
<br> MAX_SCF 50
<br> SCF_GUESS RESTART
<br> EPS_SCF 1E-6
<br> &OT
<br> PRECONDITIONER FULL_ALL
<br> MINIMIZER DIIS
<br> &END OT
<br> &END SCF
<br>2) Use EPS_Defualt 1.E-10
<br>3) Optimize the structure (at least SCF, maybe geometry) first with a GGA functional (e.g. PBE)
<br>4) Restart from that orbitals and use SCREEN_ON_INITIAL_P TRUE
<br>5) Increase MAX_MEMORY (if possible) so that all integrals are kept incore
<br>6) USE ADMM
<br> &AUXILIARY_DENSITY_MATRIX_METHOD
<br> ADMM_TYPE ADMMQ
<br> EXCH_CORRECTION_FUNC PBEX
<br> &END AUXILIARY_DENSITY_MATRIX_METHOD
<br> with (add it)
<br> BASIS_SET_FILE_NAME BASIS_ADMM_ae
<br> and
<br> BASIS_SET AUX_FIT admm-2
<br>7) Use BFGS for geometry optimizer, maybe even restart the Hessian from a previous GGA optimization
<br>8) if the geometry optimization is not converging you might have to tighten the thresholds
<br> EPS_DEFAULT, EPS_SCF, EPS_SCHWARZ
<br>
<br>With these changes, you need about 40 Gb of memory and on 36 core a geometry step takes 1-2 minutes.
<br>
<br>regards
<br>JH
<br>
<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: Wednesday, October 23, 2024 5:30 PM
<br>To: cp2k
<br>Subject: Re: [CP2K:20806] All-electron Geometry Optimization of EMIBF4
<br>
<br>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:
<br>
<br>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
<br>
<br>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.
<br>
<br>All my best,
<br>Nick
<br>
<br>On Tuesday, October 22, 2024 at 3:48:22 AM UTC-4 Jürg Hutter wrote:
<br>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>
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