[CP2K-user] [CP2K:20806] All-electron Geometry Optimization of EMIBF4

Nicholas Laws nicholaslaws8 at gmail.com
Wed Oct 23 15:30:24 UTC 2024


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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