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 15:07:06 -141.041583 2.3964 BFGS: 1 15:07:06 -142.349707 1.5306 BFGS: 2 15:07:07 -142.936555 1.2755 BFGS: 3 15:07:07 -143.275587 1.0819 BFGS: 4 15:07:08 -143.743643 0.7196 BFGS: 5 15:07:09 -144.042977 0.6445 BFGS: 6 15:07:10 -144.179940 0.3602 BFGS: 7 15:07:10 -144.217172 0.3569 BFGS: 8 15:07:11 -144.206781 0.3309 BFGS: 9 15:07:11 -144.211747 0.3318 BFGS: 10 15:07:12 -144.278557 0.3546 BFGS: 11 15:07:13 -144.300621 0.3420 BFGS: 12 15:07:13 -144.324179 0.3202 BFGS: 13 15:07:14 -144.352560 0.3026 BFGS: 14 15:07:15 -144.378643 0.2871 BFGS: 15 15:07:15 -144.412665 0.2743 BFGS: 16 15:07:16 -144.435805 0.2612 BFGS: 17 15:07:16 -144.457727 0.2502 BFGS: 18 15:07:17 -144.478718 0.2401 BFGS: 19 15:07:18 -144.498838 0.2305 BFGS: 20 15:07:19 -144.518270 0.2211 BFGS: 21 15:07:19 -144.536662 0.2118 BFGS: 22 15:07:20 -144.554181 0.2024 BFGS: 23 15:07:20 -144.570720 0.1900 BFGS: 24 15:07:21 -144.587072 0.1796 BFGS: 25 15:07:22 -144.601989 0.1707 BFGS: 26 15:07:22 -144.615928 0.1624 BFGS: 27 15:07:23 -144.628717 0.1544 BFGS: 28 15:07:23 -144.640539 0.1466 BFGS: 29 15:07:24 -144.651430 0.1391 BFGS: 30 15:07:25 -144.661414 0.1316 BFGS: 31 15:07:25 -144.670518 0.1244 BFGS: 32 15:07:26 -144.678764 0.1288 BFGS: 33 15:07:26 -144.686067 0.1342 BFGS: 34 15:07:27 -144.692631 0.1390 BFGS: 35 15:07:27 -144.698184 0.1436 BFGS: 36 15:07:28 -144.702872 0.1479 BFGS: 37 15:07:28 -144.706766 0.1520 BFGS: 38 15:07:29 -144.709905 0.1561 BFGS: 39 15:07:29 -144.712333 0.1607 BFGS: 40 15:07:29 -144.714063 0.1686 BFGS: 41 15:07:30 -144.714479 0.1906 BFGS: 42 15:07:30 -144.715733 0.1916 BFGS: 43 15:07:30 -144.725298 0.1686 BFGS: 44 15:07:30 -144.730820 0.1673 BFGS: 45 15:07:31 -144.736664 0.1645 BFGS: 46 15:07:31 -144.742787 0.1602 BFGS: 47 15:07:31 -144.749116 0.1550 BFGS: 48 15:07:32 -144.755585 0.1561 BFGS: 49 15:07:32 -144.762142 0.1563 BFGS: 50 15:07:32 -144.768824 0.1542 BFGS: 51 15:07:32 -144.775220 0.1504 BFGS: 52 15:07:33 -144.781353 0.1454 BFGS: 53 15:07:33 -144.787226 0.1395 BFGS: 54 15:07:33 -144.792836 0.1329 BFGS: 55 15:07:34 -144.798179 0.1259 BFGS: 56 15:07:34 -144.803249 0.1185 BFGS: 57 15:07:34 -144.808038 0.1109 BFGS: 58 15:07:35 -144.812538 0.1031 BFGS: 59 15:07:35 -144.816740 0.0952 BFGS: 60 15:07:35 -144.820633 0.0872 BFGS: 61 15:07:36 -144.824208 0.0790 BFGS: 62 15:07:36 -144.827454 0.0709 BFGS: 63 15:07:36 -144.830358 0.0626 BFGS: 64 15:07:36 -144.832907 0.0543 BFGS: 65 15:07:37 -144.834976 0.0460 BFGS: 66 15:07:37 -144.836765 0.0373 BFGS: 67 15:07:37 -144.838142 0.0286 BFGS: 68 15:07:38 -144.839078 0.0198 BFGS: 69 15:07:38 -144.839883 0.0139 BFGS: 70 15:07:39 -144.839597 0.0149 BFGS: 71 15:07:39 -144.839722 0.0154 BFGS: 72 15:07:40 -144.839758 0.0149 BFGS: 73 15:07:40 -144.839770 0.0140 BFGS: 74 15:07:41 -144.839778 0.0133 BFGS: 75 15:07:41 -144.839789 0.0121 BFGS: 76 15:07:42 -144.839804 0.0115 BFGS: 77 15:07:42 -144.839827 0.0153 BFGS: 78 15:07:43 -144.839869 0.0215 BFGS: 79 15:07:43 -144.839956 0.0266 BFGS: 80 15:07:44 -144.840138 0.0306 BFGS: 81 15:07:44 -144.840853 0.0340 BFGS: 82 15:07:44 -144.841402 0.0357 BFGS: 83 15:07:45 -144.842479 0.0340 BFGS: 84 15:07:45 -144.843083 0.0252 BFGS: 85 15:07:45 -144.843514 0.0119 BFGS: 86 15:07:45 -144.843688 0.0034 BFGS: 87 15:07:46 -144.843315 0.0020 BFGS: 88 15:07:46 -144.843318 0.0010 BFGS: 89 15:07:46 -144.843317 0.0003 BFGS: 90 15:07:46 -144.843318 0.0001 BFGS: 91 15:07:47 -144.843318 0.0000 BFGS: 92 15:07:47 -144.843318 0.0000 BFGS: 93 15:07:47 -144.843318 0.0000 BFGS: 94 15:07:48 -144.843318 0.0000 BFGS: 95 15:07:48 -144.843318 0.0000 BFGS: 96 15:07:48 -144.843318 0.0000 BFGS: 97 15:07:49 -144.843318 0.0000 BFGS: 98 15:07:49 -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