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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== 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 16:15:03 -32.401093 20.738404 BFGS: 1 16:15:03 -50.803648 22.163941 BFGS: 2 16:15:04 -69.895237 23.183778 BFGS: 3 16:15:04 -89.190981 23.757207 BFGS: 4 16:15:05 -107.832077 22.695304 BFGS: 5 16:15:05 -125.572230 17.983874 BFGS: 6 16:15:06 -137.584048 9.738611 BFGS: 7 16:15:06 -144.638932 5.157346 BFGS: 8 16:15:07 -145.716648 4.393494 BFGS: 9 16:15:08 -147.039053 4.187212 BFGS: 10 16:15:09 -148.318632 4.002913 BFGS: 11 16:15:10 -149.492942 3.821707 BFGS: 12 16:15:11 -150.450465 2.626332 BFGS: 13 16:15:12 -150.455265 3.512000 BFGS: 14 16:15:13 -150.671313 1.651486 BFGS: 15 16:15:14 -150.760319 0.719231 BFGS: 16 16:15:16 -150.820947 0.624323 BFGS: 17 16:15:17 -150.851721 0.623974 BFGS: 18 16:15:19 -150.913152 0.715569 BFGS: 19 16:15:20 -150.976195 0.876494 BFGS: 20 16:15:21 -151.054034 0.932481 BFGS: 21 16:15:21 -151.109564 0.914812 BFGS: 22 16:15:22 -151.157023 0.816272 BFGS: 23 16:15:23 -151.194748 0.521864 BFGS: 24 16:15:23 -151.234557 0.090503 BFGS: 25 16:15:24 -151.235440 0.102319 BFGS: 26 16:15:24 -151.235761 0.098316 BFGS: 27 16:15:25 -151.236934 0.119944 BFGS: 28 16:15:25 -151.238983 0.253633 BFGS: 29 16:15:26 -151.243067 0.416143 BFGS: 30 16:15:26 -151.248053 0.512606 BFGS: 31 16:15:27 -151.253473 0.564900 BFGS: 32 16:15:28 -151.259253 0.593985 BFGS: 33 16:15:29 -151.265279 0.608521 BFGS: 34 16:15:30 -151.271456 0.612766 BFGS: 35 16:15:31 -151.277700 0.609201 BFGS: 36 16:15:32 -151.283941 0.599491 BFGS: 37 16:15:33 -151.290113 0.584865 BFGS: 38 16:15:35 -151.296163 0.566279 BFGS: 39 16:15:35 -151.302043 0.544493 BFGS: 40 16:15:37 -151.339434 0.519165 BFGS: 41 16:15:38 -151.344888 0.499578 BFGS: 42 16:15:39 -151.350133 0.476512 BFGS: 43 16:15:40 -151.355137 0.450569 BFGS: 44 16:15:41 -151.359875 0.422645 BFGS: 45 16:15:42 -151.364328 0.393169 BFGS: 46 16:15:44 -151.368479 0.362450 BFGS: 47 16:15:45 -151.372315 0.330720 BFGS: 48 16:15:46 -151.348427 0.296160 BFGS: 49 16:15:48 -151.351626 0.266450 BFGS: 50 16:15:49 -151.354502 0.233621 BFGS: 51 16:15:50 -151.357047 0.200829 BFGS: 52 16:15:51 -151.359250 0.167674 BFGS: 53 16:15:53 -151.361108 0.134314 BFGS: 54 16:15:54 -151.362613 0.101090 BFGS: 55 16:15:54 -151.363761 0.067760 BFGS: 56 16:15:55 -151.364547 0.038537 BFGS: 57 16:15:55 -151.364972 0.029013 BFGS: 58 16:15:56 -151.365065 0.025644 BFGS: 59 16:15:56 -151.365094 0.025773 BFGS: 60 16:15:57 -151.365367 0.025848 BFGS: 61 16:15:58 -151.365823 0.045493 BFGS: 62 16:15:59 -151.366501 0.060117 BFGS: 63 16:16:00 -151.367402 0.069409 BFGS: 64 16:16:01 -151.368510 0.084403 BFGS: 65 16:16:02 -151.369794 0.106474 BFGS: 66 16:16:03 -151.329514 0.129834 BFGS: 67 16:16:03 -151.331580 0.156752 BFGS: 68 16:16:04 -151.333637 0.156210 BFGS: 69 16:16:05 -151.335638 0.150962 BFGS: 70 16:16:06 -151.337567 0.140758 BFGS: 71 16:16:06 -151.339408 0.127215 BFGS: 72 16:16:06 -151.341143 0.110541 BFGS: 73 16:16:07 -151.342710 0.098956 BFGS: 74 16:16:08 -151.344103 0.107670 BFGS: 75 16:16:08 -151.345342 0.115066 BFGS: 76 16:16:09 -151.346449 0.120991 BFGS: 77 16:16:09 -151.347450 0.125174 BFGS: 78 16:16:10 -151.348379 0.127245 BFGS: 79 16:16:11 -151.381894 0.130651 BFGS: 80 16:16:11 -151.382782 0.126602 BFGS: 81 16:16:12 -151.383770 0.119029 BFGS: 82 16:16:13 -151.384897 0.111894 BFGS: 83 16:16:14 -151.386239 0.125664 BFGS: 84 16:16:15 -151.387917 0.125870 BFGS: 85 16:16:16 -151.389341 0.100795 BFGS: 86 16:16:17 -151.390270 0.055332 BFGS: 87 16:16:17 -151.390718 0.020458 BFGS: 88 16:16:18 -151.390866 0.013088 BFGS: 89 16:16:19 -151.390794 0.043425 BFGS: 90 16:16:19 -151.390954 0.011593 BFGS: 91 16:16:20 -151.390988 0.011618 BFGS: 92 16:16:21 -151.390990 0.011737 BFGS: 93 16:16:22 -151.390989 0.011715 BFGS: 94 16:16:23 -151.390989 0.012040 BFGS: 95 16:16:24 -151.390989 0.013180 BFGS: 96 16:16:25 -151.390990 0.013154 BFGS: 97 16:16:26 -151.390993 0.013543 BFGS: 98 16:16:28 -151.390996 0.014017 BFGS: 99 16:16:29 -151.391006 0.015085 BFGS: 100 16:16:30 -151.391025 0.016654 BFGS: 101 16:16:31 -151.391075 0.023108 BFGS: 102 16:16:32 -151.391192 0.036465 BFGS: 103 16:16:33 -151.391460 0.054561 BFGS: 104 16:16:33 -151.391946 0.070247 BFGS: 105 16:16:34 -151.392374 0.071620 BFGS: 106 16:16:35 -151.392778 0.064815 BFGS: 107 16:16:36 -151.394996 0.052920 BFGS: 108 16:16:36 -151.395281 0.026389 BFGS: 109 16:16:37 -151.395385 0.005237 BFGS: 110 16:16:38 -151.395384 0.000801 BFGS: 111 16:16:40 -151.395384 0.000143 BFGS: 112 16:16:41 -151.395384 0.000121 BFGS: 113 16:16:42 -151.395384 0.000033 BFGS: 114 16:16:43 -151.395384 0.000002 BFGS: 115 16:16:44 -151.395384 0.000000 BFGS: 116 16:16:44 -151.395384 0.000000 Minimization converged after 116 steps. Maximum force component: 5.896174245419841e-09 eV/Angstrom Maximum stress component: 2.0375118748588466e-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] [1.48564888e-51 5.00000000e-01 0.00000000e+00] [1.48564888e-51 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] [0.00000000e+00 8.94453639e-01 2.50000000e-01] [0.00000000e+00 1.05546361e-01 2.50000000e-01] [5.00000000e-01 3.94453639e-01 7.50000000e-01] [5.00000000e-01 6.05546361e-01 7.50000000e-01] [3.22321412e-35 1.05546361e-01 7.50000000e-01] [1.96022013e-35 8.94453639e-01 7.50000000e-01] [5.00000000e-01 6.05546361e-01 2.50000000e-01] [5.00000000e-01 3.94453639e-01 2.50000000e-01] [3.57497619e-01 3.79684675e-36 2.50000000e-01] [6.42502381e-01 0.00000000e+00 2.50000000e-01] [1.42502381e-01 5.00000000e-01 7.50000000e-01] [8.57497619e-01 5.00000000e-01 7.50000000e-01] [6.42502381e-01 1.25954221e-35 7.50000000e-01] [3.57497619e-01 0.00000000e+00 7.50000000e-01] [8.57497619e-01 5.00000000e-01 2.50000000e-01] [1.42502381e-01 5.00000000e-01 2.50000000e-01] [7.23845508e-01 3.89449312e-01 8.68969402e-01] [2.76154492e-01 6.10550688e-01 8.68969402e-01] [7.76154492e-01 8.89449312e-01 1.31030598e-01] [2.23845508e-01 1.10550688e-01 1.31030598e-01] [2.23845508e-01 8.89449312e-01 3.68969402e-01] [7.76154492e-01 1.10550688e-01 3.68969402e-01] [2.76154492e-01 3.89449312e-01 6.31030598e-01] [7.23845508e-01 6.10550688e-01 6.31030598e-01] [2.76154492e-01 6.10550688e-01 1.31030598e-01] [7.23845508e-01 3.89449312e-01 1.31030598e-01] [2.23845508e-01 1.10550688e-01 8.68969402e-01] [7.76154492e-01 8.89449312e-01 8.68969402e-01] [7.76154492e-01 1.10550688e-01 6.31030598e-01] [2.23845508e-01 8.89449312e-01 6.31030598e-01] [7.23845508e-01 6.10550688e-01 3.68969402e-01] [2.76154492e-01 3.89449312e-01 3.68969402e-01]] cellpar = Cell([[4.947402475647232, -2.9934915552589524e-36, 0.0], [8.218845973996384e-36, 7.919343972329304, 0.0], [0.0, 0.0, 7.738653793898174]]) 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] [ 3.55322232e-21 1.41682007e-20 -6.67096766e-21] [ 2.06222199e-20 -1.65610587e-21 -5.29424573e-21] [ 1.39232667e-56 1.34158905e-20 6.55489473e-21] [-7.41059274e-21 -9.04819277e-22 5.17822281e-21] [-2.14991435e-21 -1.49082282e-20 6.63010959e-21] [-5.26179740e-21 2.39715695e-21 5.25263751e-21] [-1.40211701e-21 -1.41563595e-20 -6.51288643e-21] [ 8.81195042e-21 1.64525623e-21 -5.13621451e-21] [ 1.56112496e-29 -3.29715368e-10 -3.05236072e-29] [ 1.82944331e-29 3.29715368e-10 9.53862725e-30] [ 4.63458972e-29 -3.29715368e-10 -4.73115911e-29] [ 3.42184888e-46 3.29715368e-10 0.00000000e+00] [ 3.12224992e-29 3.29715368e-10 -5.49424929e-29] [-1.56112496e-29 -3.29715368e-10 0.00000000e+00] [ 1.95140620e-29 3.29715368e-10 2.89974268e-29] [-4.39066394e-30 -3.29715368e-10 -1.90772545e-29] [ 3.60822362e-09 1.24945217e-29 0.00000000e+00] [-3.60822362e-09 -2.18654130e-29 8.39399198e-30] [-3.60822362e-09 2.18320361e-45 2.44188857e-29] [ 3.60822362e-09 2.34272282e-30 -4.57854108e-30] [-3.60822362e-09 9.37089128e-30 1.67879840e-29] [ 3.60822362e-09 -2.18320361e-45 0.00000000e+00] [ 3.60822362e-09 7.02816846e-30 -3.05236072e-30] [-3.60822362e-09 -9.37089128e-30 2.44188857e-29] [-5.89617425e-09 -3.26621354e-09 -4.57256033e-09] [ 5.89617425e-09 3.26621354e-09 -4.57256033e-09] [ 5.89617425e-09 -3.26621354e-09 4.57256033e-09] [-5.89617425e-09 3.26621354e-09 4.57256033e-09] [-5.89617425e-09 -3.26621354e-09 -4.57256033e-09] [ 5.89617425e-09 3.26621354e-09 -4.57256033e-09] [ 5.89617425e-09 -3.26621354e-09 4.57256033e-09] [-5.89617425e-09 3.26621354e-09 4.57256033e-09] [ 5.89617425e-09 3.26621354e-09 4.57256033e-09] [-5.89617425e-09 -3.26621354e-09 4.57256033e-09] [-5.89617425e-09 3.26621354e-09 -4.57256033e-09] [ 5.89617425e-09 -3.26621354e-09 -4.57256033e-09] [ 5.89617425e-09 3.26621354e-09 4.57256033e-09] [-5.89617425e-09 -3.26621354e-09 4.57256033e-09] [-5.89617425e-09 3.26621354e-09 -4.57256033e-09] [ 5.89617425e-09 -3.26621354e-09 -4.57256033e-09]] stress = [ 2.03751187e-10 5.21447969e-11 -1.90808930e-10 0.00000000e+00 0.00000000e+00 -2.63902747e-27] energy per atom = -3.12502614936252 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0