[CP2K-user] [CP2K:20808] All-electron Geometry Optimization of EMIBF4
Jürg Hutter
hutter at chem.uzh.ch
Thu Oct 24 07:53:52 UTC 2024
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: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Nicholas Laws <nicholaslaws8 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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