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 13:23:01 -72.208732 2.5604 BFGS: 1 13:23:01 -72.878886 1.5580 BFGS: 2 13:23:01 -73.592359 1.4899 BFGS: 3 13:23:01 -74.102102 1.4180 BFGS: 4 13:23:01 -74.382958 1.3240 BFGS: 5 13:23:01 -74.579997 1.1910 BFGS: 6 13:23:01 -74.754123 1.0416 BFGS: 7 13:23:01 -74.905502 0.8977 BFGS: 8 13:23:01 -75.035202 0.7649 BFGS: 9 13:23:01 -75.148425 0.6667 BFGS: 10 13:23:01 -75.249806 0.7134 BFGS: 11 13:23:01 -75.342126 0.7235 BFGS: 12 13:23:01 -75.426534 0.6966 BFGS: 13 13:23:01 -75.502827 0.6313 BFGS: 14 13:23:01 -75.569701 0.5264 BFGS: 15 13:23:01 -75.625280 0.3849 BFGS: 16 13:23:01 -75.670620 0.2946 BFGS: 17 13:23:01 -75.704613 0.3043 BFGS: 18 13:23:01 -75.731542 0.3379 BFGS: 19 13:23:01 -75.776593 0.3407 BFGS: 20 13:23:01 -75.808126 0.2974 BFGS: 21 13:23:01 -75.831226 0.2481 BFGS: 22 13:23:01 -75.845836 0.2112 BFGS: 23 13:23:02 -75.856016 0.1859 BFGS: 24 13:23:02 -75.873093 0.2068 BFGS: 25 13:23:02 -75.891825 0.2493 BFGS: 26 13:23:02 -75.912586 0.3130 BFGS: 27 13:23:02 -75.933911 0.3062 BFGS: 28 13:23:02 -75.956583 0.2395 BFGS: 29 13:23:02 -75.976956 0.2291 BFGS: 30 13:23:02 -75.997787 0.2337 BFGS: 31 13:23:02 -76.017911 0.2639 BFGS: 32 13:23:02 -76.038187 0.2806 BFGS: 33 13:23:02 -76.062870 0.2813 BFGS: 34 13:23:02 -76.095132 0.3410 BFGS: 35 13:23:02 -76.139189 0.3085 BFGS: 36 13:23:02 -76.160671 0.2724 BFGS: 37 13:23:02 -76.182483 0.1794 BFGS: 38 13:23:02 -76.197303 0.1642 BFGS: 39 13:23:02 -76.207022 0.1920 BFGS: 40 13:23:02 -76.219668 0.1956 BFGS: 41 13:23:02 -76.231998 0.2350 BFGS: 42 13:23:03 -76.246948 0.2141 BFGS: 43 13:23:03 -76.263414 0.2402 BFGS: 44 13:23:03 -76.279020 0.2441 BFGS: 45 13:23:03 -76.293972 0.1945 BFGS: 46 13:23:04 -76.305260 0.1313 BFGS: 47 13:23:04 -76.312326 0.1332 BFGS: 48 13:23:04 -76.319166 0.1121 BFGS: 49 13:23:04 -76.322383 0.0603 BFGS: 50 13:23:04 -76.322610 0.0420 BFGS: 51 13:23:04 -76.323344 0.0612 BFGS: 52 13:23:05 -76.323473 0.0583 BFGS: 53 13:23:05 -76.323826 0.0497 BFGS: 54 13:23:05 -76.324230 0.0417 BFGS: 55 13:23:05 -76.324859 0.0360 BFGS: 56 13:23:05 -76.325614 0.0413 BFGS: 57 13:23:05 -76.326526 0.0452 BFGS: 58 13:23:05 -76.327451 0.0459 BFGS: 59 13:23:05 -76.328291 0.0461 BFGS: 60 13:23:05 -76.329044 0.0555 BFGS: 61 13:23:05 -76.329889 0.0675 BFGS: 62 13:23:05 -76.331086 0.0790 BFGS: 63 13:23:06 -76.332831 0.0823 BFGS: 64 13:23:06 -76.334658 0.0810 BFGS: 65 13:23:06 -76.336458 0.0769 BFGS: 66 13:23:06 -76.338230 0.0795 BFGS: 67 13:23:06 -76.340032 0.0762 BFGS: 68 13:23:06 -76.341930 0.0841 BFGS: 69 13:23:06 -76.343858 0.0817 BFGS: 70 13:23:06 -76.345621 0.0646 BFGS: 71 13:23:06 -76.346751 0.0421 BFGS: 72 13:23:06 -76.347052 0.0255 BFGS: 73 13:23:06 -76.347315 0.0249 BFGS: 74 13:23:06 -76.347483 0.0270 BFGS: 75 13:23:07 -76.347852 0.0324 BFGS: 76 13:23:07 -76.348272 0.0443 BFGS: 77 13:23:07 -76.348805 0.0489 BFGS: 78 13:23:07 -76.349292 0.0411 BFGS: 79 13:23:07 -76.349621 0.0254 BFGS: 80 13:23:07 -76.349752 0.0106 BFGS: 81 13:23:07 -76.349782 0.0049 BFGS: 82 13:23:07 -76.349790 0.0040 BFGS: 83 13:23:07 -76.349798 0.0044 BFGS: 84 13:23:08 -76.349812 0.0061 BFGS: 85 13:23:08 -76.349833 0.0075 BFGS: 86 13:23:08 -76.349853 0.0068 BFGS: 87 13:23:08 -76.349858 0.0026 BFGS: 88 13:23:08 -76.349858 0.0014 BFGS: 89 13:23:08 -76.349857 0.0014 BFGS: 90 13:23:08 -76.349857 0.0014 BFGS: 91 13:23:08 -76.349857 0.0015 BFGS: 92 13:23:08 -76.349858 0.0015 BFGS: 93 13:23:09 -76.349859 0.0025 BFGS: 94 13:23:09 -76.349862 0.0037 BFGS: 95 13:23:09 -76.349868 0.0044 BFGS: 96 13:23:09 -76.349876 0.0033 BFGS: 97 13:23:09 -76.349880 0.0012 BFGS: 98 13:23:09 -76.349881 0.0002 BFGS: 99 13:23:09 -76.349881 0.0000 BFGS: 100 13:23:09 -76.349881 0.0000 BFGS: 101 13:23:09 -76.349881 0.0000 BFGS: 102 13:23:09 -76.349881 0.0000 BFGS: 103 13:23:10 -76.349881 0.0000 BFGS: 104 13:23:10 -76.349881 0.0000 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