[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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