element(s): ['H', 'O'] AFLOW prototype label: A2B_oI48_72_cdefg_k Parameter names: ['a', 'b/a', 'c/a', 'x4', 'y5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.0072', '0.5810021', '0.96168448', '0.88169955', '0.72484529', '0.37914289', '0.28069572', '0.83572883'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.5 0. 0. ] [0.25 0.25 0.25 ] [0. 0.88169955 0.25 ] [0.27515471 0. 0.25 ] [0.71930428 0.37914289 0.83572883]] spacegroup = 72 cell = [[4.6522, 0, 0], [0, 8.0072, 0], [0, 0, 7.7004]] ========================================= Step Time Energy fmax BFGS: 0 15:12:29 -141.041583 2.396410 BFGS: 1 15:12:29 -142.349707 1.530580 BFGS: 2 15:12:29 -142.936555 1.275508 BFGS: 3 15:12:30 -143.275587 1.081862 BFGS: 4 15:12:30 -143.743643 0.719635 BFGS: 5 15:12:31 -144.042977 0.644496 BFGS: 6 15:12:31 -144.179940 0.360159 BFGS: 7 15:12:31 -144.217172 0.356943 BFGS: 8 15:12:31 -144.206781 0.330888 BFGS: 9 15:12:32 -144.211747 0.331783 BFGS: 10 15:12:32 -144.278557 0.354593 BFGS: 11 15:12:33 -144.300621 0.341984 BFGS: 12 15:12:33 -144.324179 0.320192 BFGS: 13 15:12:34 -144.352560 0.302599 BFGS: 14 15:12:34 -144.378643 0.287144 BFGS: 15 15:12:35 -144.412665 0.274304 BFGS: 16 15:12:35 -144.435805 0.261182 BFGS: 17 15:12:36 -144.457727 0.250170 BFGS: 18 15:12:36 -144.478718 0.240090 BFGS: 19 15:12:37 -144.498838 0.230461 BFGS: 20 15:12:37 -144.518270 0.221056 BFGS: 21 15:12:38 -144.536662 0.211806 BFGS: 22 15:12:38 -144.554181 0.202378 BFGS: 23 15:12:39 -144.570720 0.189990 BFGS: 24 15:12:39 -144.587072 0.179607 BFGS: 25 15:12:40 -144.601989 0.170672 BFGS: 26 15:12:40 -144.615928 0.162390 BFGS: 27 15:12:41 -144.628717 0.154405 BFGS: 28 15:12:41 -144.640539 0.146648 BFGS: 29 15:12:42 -144.651430 0.139068 BFGS: 30 15:12:42 -144.661414 0.131650 BFGS: 31 15:12:43 -144.670518 0.124389 BFGS: 32 15:12:43 -144.678764 0.128817 BFGS: 33 15:12:43 -144.686067 0.134221 BFGS: 34 15:12:43 -144.692631 0.138975 BFGS: 35 15:12:43 -144.698184 0.143590 BFGS: 36 15:12:44 -144.702872 0.147871 BFGS: 37 15:12:44 -144.706766 0.151955 BFGS: 38 15:12:44 -144.709905 0.156055 BFGS: 39 15:12:45 -144.712333 0.160669 BFGS: 40 15:12:45 -144.714063 0.168607 BFGS: 41 15:12:46 -144.714479 0.190579 BFGS: 42 15:12:46 -144.715733 0.191647 BFGS: 43 15:12:46 -144.725298 0.168605 BFGS: 44 15:12:46 -144.730820 0.167341 BFGS: 45 15:12:47 -144.736664 0.164469 BFGS: 46 15:12:47 -144.742787 0.160245 BFGS: 47 15:12:47 -144.749116 0.154978 BFGS: 48 15:12:47 -144.755585 0.156085 BFGS: 49 15:12:47 -144.762142 0.156333 BFGS: 50 15:12:47 -144.768824 0.154225 BFGS: 51 15:12:47 -144.775220 0.150422 BFGS: 52 15:12:48 -144.781353 0.145405 BFGS: 53 15:12:48 -144.787226 0.139499 BFGS: 54 15:12:48 -144.792836 0.132944 BFGS: 55 15:12:48 -144.798179 0.125917 BFGS: 56 15:12:48 -144.803249 0.118546 BFGS: 57 15:12:48 -144.808038 0.110927 BFGS: 58 15:12:49 -144.812538 0.103126 BFGS: 59 15:12:49 -144.816740 0.095192 BFGS: 60 15:12:49 -144.820633 0.087158 BFGS: 61 15:12:49 -144.824208 0.079043 BFGS: 62 15:12:49 -144.827454 0.070857 BFGS: 63 15:12:50 -144.830358 0.062601 BFGS: 64 15:12:50 -144.832907 0.054271 BFGS: 65 15:12:51 -144.834976 0.045992 BFGS: 66 15:12:51 -144.836765 0.037336 BFGS: 67 15:12:51 -144.838142 0.028571 BFGS: 68 15:12:52 -144.839078 0.019845 BFGS: 69 15:12:52 -144.839883 0.013886 BFGS: 70 15:12:52 -144.839597 0.014910 BFGS: 71 15:12:53 -144.839722 0.015408 BFGS: 72 15:12:53 -144.839758 0.014854 BFGS: 73 15:12:54 -144.839770 0.013982 BFGS: 74 15:12:54 -144.839778 0.013252 BFGS: 75 15:12:54 -144.839789 0.012102 BFGS: 76 15:12:55 -144.839804 0.011486 BFGS: 77 15:12:55 -144.839827 0.015284 BFGS: 78 15:12:56 -144.839869 0.021516 BFGS: 79 15:12:56 -144.839956 0.026650 BFGS: 80 15:12:57 -144.840138 0.030639 BFGS: 81 15:12:58 -144.840853 0.033992 BFGS: 82 15:12:58 -144.841402 0.035733 BFGS: 83 15:12:59 -144.842479 0.033971 BFGS: 84 15:12:59 -144.843083 0.025246 BFGS: 85 15:13:00 -144.843514 0.011923 BFGS: 86 15:13:00 -144.843688 0.003377 BFGS: 87 15:13:01 -144.843315 0.002014 BFGS: 88 15:13:01 -144.843318 0.001001 BFGS: 89 15:13:02 -144.843317 0.000332 BFGS: 90 15:13:02 -144.843318 0.000094 BFGS: 91 15:13:03 -144.843318 0.000024 BFGS: 92 15:13:03 -144.843318 0.000008 BFGS: 93 15:13:04 -144.843318 0.000001 BFGS: 94 15:13:04 -144.843318 0.000000 BFGS: 95 15:13:05 -144.843318 0.000000 BFGS: 96 15:13:05 -144.843318 0.000000 BFGS: 97 15:13:06 -144.843318 0.000000 BFGS: 98 15:13:07 -144.843318 0.000000 Minimization converged after 98 steps. Maximum force component: 4.441438787230785e-09 eV/Angstrom Maximum stress component: 1.727672341567872e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 1.99521278e-53 0.00000000e+00] [4.38023596e-51 5.00000000e-01 0.00000000e+00] [4.38023596e-51 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.99521278e-53 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [2.02986322e-35 8.90928354e-01 2.50000000e-01] [1.29267431e-36 1.09071646e-01 2.50000000e-01] [5.00000000e-01 3.90928354e-01 7.50000000e-01] [5.00000000e-01 6.09071646e-01 7.50000000e-01] [1.05321245e-35 1.09071646e-01 7.50000000e-01] [0.00000000e+00 8.90928354e-01 7.50000000e-01] [5.00000000e-01 6.09071646e-01 2.50000000e-01] [5.00000000e-01 3.90928354e-01 2.50000000e-01] [3.14447088e-01 0.00000000e+00 2.50000000e-01] [6.85552912e-01 1.71978297e-35 2.50000000e-01] [1.85552912e-01 5.00000000e-01 7.50000000e-01] [8.14447088e-01 5.00000000e-01 7.50000000e-01] [6.85552912e-01 0.00000000e+00 7.50000000e-01] [3.14447088e-01 0.00000000e+00 7.50000000e-01] [8.14447088e-01 5.00000000e-01 2.50000000e-01] [1.85552912e-01 5.00000000e-01 2.50000000e-01] [7.14593222e-01 3.80015991e-01 8.37720043e-01] [2.85406778e-01 6.19984009e-01 8.37720043e-01] [7.85406778e-01 8.80015991e-01 1.62279957e-01] [2.14593222e-01 1.19984009e-01 1.62279957e-01] [2.14593222e-01 8.80015991e-01 3.37720043e-01] [7.85406778e-01 1.19984009e-01 3.37720043e-01] [2.85406778e-01 3.80015991e-01 6.62279957e-01] [7.14593222e-01 6.19984009e-01 6.62279957e-01] [2.85406778e-01 6.19984009e-01 1.62279957e-01] [7.14593222e-01 3.80015991e-01 1.62279957e-01] [2.14593222e-01 1.19984009e-01 8.37720043e-01] [7.85406778e-01 8.80015991e-01 8.37720043e-01] [7.85406778e-01 1.19984009e-01 6.62279957e-01] [2.14593222e-01 8.80015991e-01 6.62279957e-01] [7.14593222e-01 6.19984009e-01 3.37720043e-01] [2.85406778e-01 3.80015991e-01 3.37720043e-01]] cellpar = Cell([[4.8814990487824845, -1.9319414976517313e-36, 0.0], [-2.7202907896998167e-35, 8.372430046876476, 0.0], [0.0, 0.0, 7.538778103827359]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.03788137e-24 -1.73137795e-24 -1.16923708e-24] [-6.32860819e-60 1.94780020e-24 -1.55898277e-24] [ 1.00947034e-24 1.73137795e-24 1.55898277e-24] [ 5.04735172e-25 -1.73137795e-24 -1.55898277e-24] [-4.03788137e-24 1.59806455e-60 1.55898277e-24] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.03788137e-24 6.49266733e-25 1.55898277e-24] [-2.52367586e-24 -4.86950049e-25 2.72821985e-24] [ 1.44307029e-44 -4.44143879e-09 1.48676183e-30] [-4.81352970e-31 4.44143879e-09 -3.71690457e-30] [ 1.44307029e-44 -4.44143879e-09 1.48676183e-30] [-1.44307029e-44 4.44143879e-09 -1.48676183e-30] [-1.44307029e-44 4.44143879e-09 1.48676183e-30] [ 1.44307029e-44 -4.44143879e-09 -2.97352366e-30] [-1.44307029e-44 4.44143879e-09 1.48676183e-30] [ 1.44307029e-44 -4.44143879e-09 -1.48676183e-30] [-1.33535654e-09 5.28491490e-46 -1.48676183e-30] [ 1.33535654e-09 -5.28491490e-46 -1.48676183e-30] [ 1.33535654e-09 -5.28491490e-46 -1.48676183e-30] [-1.33535654e-09 5.28491490e-46 -1.48676183e-30] [ 1.33535654e-09 -5.28491490e-46 -1.85845229e-30] [-1.33535654e-09 -1.32093655e-29 1.48676183e-30] [-1.33535654e-09 -1.32093655e-29 1.48676183e-30] [ 1.33535654e-09 -5.28491490e-46 1.48676183e-30] [ 5.44736954e-10 -6.33670002e-10 -3.71430966e-09] [-5.44736954e-10 6.33670002e-10 -3.71430966e-09] [-5.44736954e-10 -6.33670002e-10 3.71430966e-09] [ 5.44736954e-10 6.33670002e-10 3.71430966e-09] [ 5.44736954e-10 -6.33670002e-10 -3.71430966e-09] [-5.44736954e-10 6.33670002e-10 -3.71430966e-09] [-5.44736954e-10 -6.33670002e-10 3.71430966e-09] [ 5.44736954e-10 6.33670002e-10 3.71430966e-09] [-5.44736954e-10 6.33670002e-10 3.71430966e-09] [ 5.44736954e-10 -6.33670002e-10 3.71430966e-09] [ 5.44736954e-10 6.33670002e-10 -3.71430966e-09] [-5.44736954e-10 -6.33670002e-10 -3.71430966e-09] [-5.44736954e-10 6.33670002e-10 3.71430966e-09] [ 5.44736954e-10 -6.33670002e-10 3.71430966e-09] [ 5.44736954e-10 6.33670002e-10 -3.71430966e-09] [-5.44736954e-10 -6.33670002e-10 -3.71430966e-09]] stress = [1.72767234e-10 1.26525966e-10 5.76542479e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.9813517014793702 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0