[CP2K-user] [CP2K:20867] All-electron Geometry Optimization of EMIBF4

Nicholas Laws nicholaslaws8 at gmail.com
Wed Nov 6 15:46:54 UTC 2024
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Hi Matthias,

Thank you for the insight! I have since updated my input script and run 
geometry optimizations for EMIBF4, first with the PBE exchange-correlation 
functional and then, with the optimized structure, with the WB97X-D 
exchange-correlation functional. Then, I performed this same workflow for 
EMI+. Now, I am attempting to perform an NVT ensemble at 200 K on both the 
geometry optimized EMIBF4 and EMI+, in the same simulation. I have run 
several versions of the attached .INP file, by adding/removing the &MIXING, 
with METHOD BROYDEN_MIXING, and turning the EPS_DEFAULT, EPS_SCF, and 
EPS_SCHWARZ knobs. I have attached .OUT file that describes the lack of 
energy convergence in the first optimization step and the large run-times 
per SCF iteration (between 40 and 90 seconds). I was wondering if there was 
any suggestions on how to improve convergence and runtime for this setup? 
Also, would it be better to run these molecules in an NVT ensemble 
separately? The ultimate goal for this workflow is to run an NVE ensemble 
where the EMI+ ion acts as a fast moving molecule, colliding with the slow 
moving EMIBF4 neutral. I am trying to study the charged fragmentation 
products of the EMI+-EMIBF4 collision event. I am currently running this 
system on a 32-core machine with a 256 GB limit. Thank you for your time 
and I look forward to hearing from you.

All my best,
Nick

On Tuesday, November 5, 2024 at 4:24:27 AM UTC-5 Krack Matthias wrote:

> Hi Nick
>
>  
>
> You set “RESTART_HESSIAN TRUE” but, most likely, you do not have a 
> .hessian file.
>
>  
>
> Best
>
>  
>
> Matthias
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Nicholas Laws <nichol... at gmail.com>
> *Date: *Monday, 4 November 2024 at 20:56
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *Re: [CP2K:20853] All-electron Geometry Optimization of EMIBF4
>
> Dear Professor Hutter,
>
>  
>
> 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:
>
>  
>
> *** WARNING in common/cp_files.F:376 :: The file name <> has leading ***
>  *** blanks.      
>
>  
>
> 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.
>
>  
>
> All my best,
>
> Nick 
>
>  
>
> On Thursday, October 24, 2024 at 3:54:02 AM UTC-4 Jürg Hutter wrote:
>
> 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... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Nicholas Laws <nichol... at 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... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Nicholas Laws <nichol... at 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 
>
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