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 16:54:27 -141.041583 2.3964 BFGS: 1 16:54:27 -142.349707 1.5306 BFGS: 2 16:54:28 -142.936555 1.2755 BFGS: 3 16:54:30 -143.275587 1.0819 BFGS: 4 16:54:32 -143.743643 0.7196 BFGS: 5 16:54:33 -144.042977 0.6445 BFGS: 6 16:54:35 -144.179940 0.3602 BFGS: 7 16:54:36 -144.217172 0.3569 BFGS: 8 16:54:38 -144.206781 0.3309 BFGS: 9 16:54:39 -144.211747 0.3318 BFGS: 10 16:54:41 -144.278557 0.3546 BFGS: 11 16:54:42 -144.300621 0.3420 BFGS: 12 16:54:43 -144.324179 0.3202 BFGS: 13 16:54:44 -144.352560 0.3026 BFGS: 14 16:54:46 -144.378643 0.2871 BFGS: 15 16:54:47 -144.412665 0.2743 BFGS: 16 16:54:48 -144.435805 0.2612 BFGS: 17 16:54:49 -144.457727 0.2502 BFGS: 18 16:54:50 -144.478718 0.2401 BFGS: 19 16:54:52 -144.498838 0.2305 BFGS: 20 16:54:54 -144.518270 0.2211 BFGS: 21 16:54:56 -144.536662 0.2118 BFGS: 22 16:54:57 -144.554181 0.2024 BFGS: 23 16:54:58 -144.570720 0.1900 BFGS: 24 16:54:59 -144.587072 0.1796 BFGS: 25 16:55:01 -144.601989 0.1707 BFGS: 26 16:55:02 -144.615928 0.1624 BFGS: 27 16:55:04 -144.628717 0.1544 BFGS: 28 16:55:05 -144.640539 0.1466 BFGS: 29 16:55:07 -144.651430 0.1391 BFGS: 30 16:55:08 -144.661414 0.1316 BFGS: 31 16:55:10 -144.670518 0.1244 BFGS: 32 16:55:11 -144.678764 0.1288 BFGS: 33 16:55:12 -144.686067 0.1342 BFGS: 34 16:55:13 -144.692631 0.1390 BFGS: 35 16:55:15 -144.698184 0.1436 BFGS: 36 16:55:16 -144.702872 0.1479 BFGS: 37 16:55:17 -144.706766 0.1520 BFGS: 38 16:55:19 -144.709905 0.1561 BFGS: 39 16:55:21 -144.712333 0.1607 BFGS: 40 16:55:23 -144.714063 0.1686 BFGS: 41 16:55:24 -144.714479 0.1906 BFGS: 42 16:55:26 -144.715733 0.1916 BFGS: 43 16:55:28 -144.725298 0.1686 BFGS: 44 16:55:29 -144.730820 0.1673 BFGS: 45 16:55:31 -144.736664 0.1645 BFGS: 46 16:55:33 -144.742787 0.1602 BFGS: 47 16:55:34 -144.749116 0.1550 BFGS: 48 16:55:36 -144.755585 0.1561 BFGS: 49 16:55:36 -144.762142 0.1563 BFGS: 50 16:55:39 -144.768824 0.1542 BFGS: 51 16:55:40 -144.775220 0.1504 BFGS: 52 16:55:42 -144.781353 0.1454 BFGS: 53 16:55:44 -144.787226 0.1395 BFGS: 54 16:55:45 -144.792836 0.1329 BFGS: 55 16:55:46 -144.798179 0.1259 BFGS: 56 16:55:47 -144.803249 0.1185 BFGS: 57 16:55:47 -144.808038 0.1109 BFGS: 58 16:55:49 -144.812538 0.1031 BFGS: 59 16:55:49 -144.816740 0.0952 BFGS: 60 16:55:50 -144.820633 0.0872 BFGS: 61 16:55:51 -144.824208 0.0790 BFGS: 62 16:55:53 -144.827454 0.0709 BFGS: 63 16:55:54 -144.830358 0.0626 BFGS: 64 16:55:56 -144.832907 0.0543 BFGS: 65 16:55:57 -144.834976 0.0460 BFGS: 66 16:55:59 -144.836765 0.0373 BFGS: 67 16:56:01 -144.838142 0.0286 BFGS: 68 16:56:02 -144.839078 0.0198 BFGS: 69 16:56:03 -144.839883 0.0139 BFGS: 70 16:56:05 -144.839597 0.0149 BFGS: 71 16:56:06 -144.839722 0.0154 BFGS: 72 16:56:07 -144.839758 0.0149 BFGS: 73 16:56:08 -144.839770 0.0140 BFGS: 74 16:56:10 -144.839778 0.0133 BFGS: 75 16:56:10 -144.839789 0.0121 BFGS: 76 16:56:11 -144.839804 0.0115 BFGS: 77 16:56:13 -144.839827 0.0153 BFGS: 78 16:56:14 -144.839869 0.0215 BFGS: 79 16:56:15 -144.839956 0.0266 BFGS: 80 16:56:17 -144.840138 0.0306 BFGS: 81 16:56:18 -144.840853 0.0340 BFGS: 82 16:56:19 -144.841402 0.0357 BFGS: 83 16:56:20 -144.842479 0.0340 BFGS: 84 16:56:21 -144.843083 0.0252 BFGS: 85 16:56:22 -144.843514 0.0119 BFGS: 86 16:56:23 -144.843688 0.0034 BFGS: 87 16:56:24 -144.843315 0.0020 BFGS: 88 16:56:25 -144.843318 0.0010 BFGS: 89 16:56:26 -144.843317 0.0003 BFGS: 90 16:56:26 -144.843318 0.0001 BFGS: 91 16:56:27 -144.843318 0.0000 BFGS: 92 16:56:28 -144.843318 0.0000 BFGS: 93 16:56:30 -144.843318 0.0000 BFGS: 94 16:56:31 -144.843318 0.0000 BFGS: 95 16:56:33 -144.843318 0.0000 BFGS: 96 16:56:33 -144.843318 0.0000 BFGS: 97 16:56:34 -144.843318 0.0000 BFGS: 98 16:56:35 -144.843318 0.0000 Minimization converged after 98 steps. Maximum force component: 4.384501859763477e-09 eV/Angstrom Maximum stress component: 2.8521662685162776e-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 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 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] [1.57663983e-35 8.90928354e-01 2.50000000e-01] [0.00000000e+00 1.09071646e-01 2.50000000e-01] [5.00000000e-01 3.90928354e-01 7.50000000e-01] [5.00000000e-01 6.09071646e-01 7.50000000e-01] [1.49353703e-35 1.09071646e-01 7.50000000e-01] [1.66239582e-35 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 1.00372976e-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 3.52065150e-36 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([[4.881499049120952, 2.5643562802146944e-36, 0.0], [-5.453007047495279e-36, 8.37243004718753, 0.0], [0.0, 0.0, 7.53877810348817]]) 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] [-5.77359579e-58 8.86465512e-22 -6.38559344e-21] [-4.21050080e-21 6.22430374e-22 5.09319672e-21] [ 2.02106057e-20 6.71774646e-22 9.60567235e-21] [-1.60041428e-20 -4.91278494e-23 -1.87331267e-21] [ 2.93190567e-20 -1.16565021e-21 1.00188028e-20] [ 7.96926363e-21 -3.43678524e-22 -1.45959762e-21] [-1.64513382e-20 -9.51500397e-22 -6.85017030e-21] [ 1.22428563e-20 -5.58802235e-22 4.62628138e-21] [-1.15524713e-29 -4.38450186e-09 2.97352366e-30] [-2.85564877e-45 4.38450186e-09 0.00000000e+00] [-1.03490889e-29 -4.38450186e-09 2.97352366e-30] [-2.40676485e-31 4.38450186e-09 -2.78767843e-31] [-7.70164752e-30 4.38450186e-09 -1.48676183e-30] [ 3.85082376e-30 -4.38450186e-09 0.00000000e+00] [-4.81352970e-30 4.38450186e-09 -1.48676183e-30] [ 2.85564877e-45 -4.38450186e-09 0.00000000e+00] [-1.32980392e-09 5.28374620e-29 2.97352366e-30] [ 1.32980392e-09 -2.64187310e-29 -5.94704732e-30] [ 1.32980392e-09 -5.28374620e-29 -2.97352366e-30] [-1.32980392e-09 2.64187310e-29 4.46028549e-30] [ 1.32980392e-09 -5.28374620e-29 2.97352366e-30] [-1.32980392e-09 -7.92561930e-29 4.46028549e-30] [-1.32980392e-09 2.64187310e-29 4.46028549e-30] [ 1.32980392e-09 -5.28374620e-29 -2.97352366e-30] [ 7.70134927e-10 -2.26466328e-11 -3.77055381e-09] [-7.70134927e-10 2.26466328e-11 -3.77055381e-09] [-7.70134927e-10 -2.26466328e-11 3.77055381e-09] [ 7.70134927e-10 2.26466328e-11 3.77055381e-09] [ 7.70134927e-10 -2.26466328e-11 -3.77055381e-09] [-7.70134927e-10 2.26466328e-11 -3.77055381e-09] [-7.70134927e-10 -2.26466328e-11 3.77055381e-09] [ 7.70134927e-10 2.26466328e-11 3.77055381e-09] [-7.70134927e-10 2.26466328e-11 3.77055381e-09] [ 7.70134927e-10 -2.26466328e-11 3.77055381e-09] [ 7.70134927e-10 2.26466328e-11 -3.77055381e-09] [-7.70134927e-10 -2.26466328e-11 -3.77055381e-09] [-7.70134927e-10 2.26466328e-11 3.77055381e-09] [ 7.70134927e-10 -2.26466328e-11 3.77055381e-09] [ 7.70134927e-10 2.26466328e-11 -3.77055381e-09] [-7.70134927e-10 -2.26466328e-11 -3.77055381e-09]] stress = [ 1.64570293e-10 2.85216627e-10 1.71860487e-10 0.00000000e+00 0.00000000e+00 -4.39271534e-46] energy per atom = -2.981351701478694 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0