element(s): ['H', 'O', 'Zn'] AFLOW prototype label: A2B2C_oP20_19_2a_2a_a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8837', '1.0514978', '1.6569404', '0.63587808', '0.6156624', '0.78848438', '0.80137444', '0.083868722', '0.10136925', '0.85631681', '0.90248311', '0.073876467', '0.80921027', '0.64321254', '0.72551966', '0.94384107', '0.32979735', '0.62698394'] model name: Sim_LAMMPS_ReaxFF_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'O', 'O', 'Zn'] representative atom coordinates = [[0.63587808 0.6156624 0.78848438] [0.80137444 0.08386872 0.10136925] [0.85631681 0.90248311 0.07387647] [0.80921027 0.64321254 0.72551966] [0.94384107 0.32979735 0.62698394]] spacegroup = 19 cell = [[4.8837, 0, 0], [0, 5.1352, 0], [0, 0, 8.092]] ========================================= Step Time Energy fmax BFGS: 0 15:55:10 -72.208732 2.560417 BFGS: 1 15:55:10 -72.878886 1.558012 BFGS: 2 15:55:10 -73.592359 1.489876 BFGS: 3 15:55:10 -74.102102 1.418016 BFGS: 4 15:55:10 -74.382958 1.324020 BFGS: 5 15:55:10 -74.579997 1.190953 BFGS: 6 15:55:10 -74.754123 1.041560 BFGS: 7 15:55:10 -74.905502 0.897744 BFGS: 8 15:55:11 -75.035202 0.764851 BFGS: 9 15:55:11 -75.148425 0.666695 BFGS: 10 15:55:11 -75.249806 0.713439 BFGS: 11 15:55:11 -75.342126 0.723548 BFGS: 12 15:55:11 -75.426534 0.696593 BFGS: 13 15:55:11 -75.502827 0.631289 BFGS: 14 15:55:11 -75.569701 0.526383 BFGS: 15 15:55:11 -75.625280 0.384947 BFGS: 16 15:55:11 -75.670620 0.294564 BFGS: 17 15:55:11 -75.704613 0.304339 BFGS: 18 15:55:11 -75.731542 0.337888 BFGS: 19 15:55:11 -75.776593 0.340680 BFGS: 20 15:55:11 -75.808126 0.297350 BFGS: 21 15:55:11 -75.831226 0.248124 BFGS: 22 15:55:11 -75.845836 0.211177 BFGS: 23 15:55:11 -75.856016 0.185891 BFGS: 24 15:55:11 -75.873093 0.206777 BFGS: 25 15:55:11 -75.891825 0.249261 BFGS: 26 15:55:11 -75.912586 0.313008 BFGS: 27 15:55:11 -75.933911 0.306217 BFGS: 28 15:55:12 -75.956583 0.239477 BFGS: 29 15:55:12 -75.976956 0.229079 BFGS: 30 15:55:12 -75.997787 0.233693 BFGS: 31 15:55:12 -76.017911 0.263916 BFGS: 32 15:55:12 -76.038187 0.280559 BFGS: 33 15:55:12 -76.062870 0.281323 BFGS: 34 15:55:12 -76.095132 0.341015 BFGS: 35 15:55:12 -76.139189 0.308488 BFGS: 36 15:55:12 -76.160671 0.272421 BFGS: 37 15:55:12 -76.182483 0.179409 BFGS: 38 15:55:13 -76.197303 0.164216 BFGS: 39 15:55:13 -76.207022 0.192026 BFGS: 40 15:55:13 -76.219668 0.195623 BFGS: 41 15:55:13 -76.231998 0.235004 BFGS: 42 15:55:13 -76.246948 0.214094 BFGS: 43 15:55:13 -76.263414 0.240213 BFGS: 44 15:55:13 -76.279020 0.244050 BFGS: 45 15:55:13 -76.293972 0.194536 BFGS: 46 15:55:13 -76.305260 0.131303 BFGS: 47 15:55:13 -76.312326 0.133206 BFGS: 48 15:55:13 -76.319166 0.112112 BFGS: 49 15:55:13 -76.322383 0.060269 BFGS: 50 15:55:14 -76.322610 0.041998 BFGS: 51 15:55:14 -76.323344 0.061220 BFGS: 52 15:55:15 -76.323473 0.058316 BFGS: 53 15:55:16 -76.323826 0.049704 BFGS: 54 15:55:16 -76.324230 0.041724 BFGS: 55 15:55:16 -76.324859 0.035982 BFGS: 56 15:55:16 -76.325614 0.041340 BFGS: 57 15:55:16 -76.326526 0.045193 BFGS: 58 15:55:17 -76.327451 0.045876 BFGS: 59 15:55:17 -76.328291 0.046132 BFGS: 60 15:55:17 -76.329044 0.055544 BFGS: 61 15:55:18 -76.329889 0.067479 BFGS: 62 15:55:18 -76.331086 0.078964 BFGS: 63 15:55:18 -76.332831 0.082272 BFGS: 64 15:55:18 -76.334658 0.080990 BFGS: 65 15:55:18 -76.336458 0.076933 BFGS: 66 15:55:18 -76.338230 0.079505 BFGS: 67 15:55:18 -76.340032 0.076215 BFGS: 68 15:55:18 -76.341930 0.084141 BFGS: 69 15:55:18 -76.343858 0.081726 BFGS: 70 15:55:18 -76.345621 0.064556 BFGS: 71 15:55:18 -76.346751 0.042128 BFGS: 72 15:55:18 -76.347052 0.025506 BFGS: 73 15:55:19 -76.347315 0.024924 BFGS: 74 15:55:19 -76.347483 0.027008 BFGS: 75 15:55:19 -76.347852 0.032374 BFGS: 76 15:55:19 -76.348272 0.044280 BFGS: 77 15:55:19 -76.348805 0.048889 BFGS: 78 15:55:19 -76.349292 0.041056 BFGS: 79 15:55:20 -76.349621 0.025397 BFGS: 80 15:55:20 -76.349752 0.010575 BFGS: 81 15:55:20 -76.349782 0.004850 BFGS: 82 15:55:20 -76.349790 0.003993 BFGS: 83 15:55:21 -76.349798 0.004403 BFGS: 84 15:55:21 -76.349812 0.006096 BFGS: 85 15:55:21 -76.349833 0.007493 BFGS: 86 15:55:21 -76.349853 0.006818 BFGS: 87 15:55:22 -76.349858 0.002642 BFGS: 88 15:55:22 -76.349858 0.001445 BFGS: 89 15:55:22 -76.349857 0.001424 BFGS: 90 15:55:22 -76.349857 0.001437 BFGS: 91 15:55:23 -76.349857 0.001459 BFGS: 92 15:55:23 -76.349858 0.001476 BFGS: 93 15:55:23 -76.349859 0.002506 BFGS: 94 15:55:24 -76.349862 0.003688 BFGS: 95 15:55:24 -76.349868 0.004360 BFGS: 96 15:55:24 -76.349876 0.003326 BFGS: 97 15:55:24 -76.349880 0.001242 BFGS: 98 15:55:24 -76.349881 0.000160 BFGS: 99 15:55:25 -76.349881 0.000015 BFGS: 100 15:55:25 -76.349881 0.000004 BFGS: 101 15:55:25 -76.349881 0.000001 BFGS: 102 15:55:26 -76.349881 0.000000 BFGS: 103 15:55:26 -76.349881 0.000000 BFGS: 104 15:55:26 -76.349881 0.000000 Minimization converged after 104 steps. Maximum force component: 7.071300327982112e-10 eV/Angstrom Maximum stress component: 1.3355636666938122e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.63637202 0.69860661 0.79232741] [0.86362798 0.30139339 0.29232741] [0.36362798 0.19860661 0.70767259] [0.13637202 0.80139339 0.20767259] [0.82586006 0.02642191 0.13641871] [0.67413994 0.97357809 0.63641871] [0.17413994 0.52642191 0.36358129] [0.32586006 0.47357809 0.86358129] [0.88645189 0.86539559 0.0897678 ] [0.61354811 0.13460441 0.5897678 ] [0.11354811 0.36539559 0.4102322 ] [0.38645189 0.63460441 0.9102322 ] [0.80080045 0.73181489 0.73245025] [0.69919955 0.26818511 0.23245025] [0.19919955 0.23181489 0.76754975] [0.30080045 0.76818511 0.26754975] [0.91604872 0.41145879 0.61755066] [0.58395128 0.58854121 0.11755066] [0.08395128 0.91145879 0.88244934] [0.41604872 0.08854121 0.38244934]] cellpar = Cell([5.061731365584361, 5.346129249900821, 8.949740003138297]) forces = [[ 5.78199751e-11 -2.01622547e-10 -3.10713400e-10] [-5.78199751e-11 2.01622547e-10 -3.10713400e-10] [-5.78199751e-11 -2.01622547e-10 3.10713400e-10] [ 5.78199751e-11 2.01622547e-10 3.10713400e-10] [ 2.22849627e-10 -5.32911860e-10 8.53194243e-12] [-2.22849627e-10 5.32911860e-10 8.53194243e-12] [-2.22849627e-10 -5.32911860e-10 -8.53194243e-12] [ 2.22849627e-10 5.32911860e-10 -8.53194243e-12] [-1.14757089e-10 -5.15501249e-10 -1.25008983e-10] [ 1.14757089e-10 5.15501249e-10 -1.25008983e-10] [ 1.14757089e-10 -5.15501249e-10 1.25008983e-10] [-1.14757089e-10 5.15501249e-10 1.25008983e-10] [ 6.44459810e-11 -7.07130033e-10 2.11344769e-10] [-6.44459810e-11 7.07130033e-10 2.11344769e-10] [-6.44459810e-11 -7.07130033e-10 -2.11344769e-10] [ 6.44459810e-11 7.07130033e-10 -2.11344769e-10] [-5.49436296e-10 -1.66637581e-10 -1.21309863e-10] [ 5.49436296e-10 1.66637581e-10 -1.21309863e-10] [ 5.49436296e-10 -1.66637581e-10 1.21309863e-10] [-5.49436296e-10 1.66637581e-10 1.21309863e-10]] stress = [ 1.33556367e-11 5.34269345e-12 -9.22835710e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.774032497124101 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0