element(s): ['Au', 'O'] AFLOW prototype label: A2B3_oF40_43_b_ab Parameter names: ['a', 'b/a', 'c/a', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.9784', '0.81956173', '0.30815817', '0.80751768', '0.54590386', '0.36631138', '0.49633412', '0.91790654', '0.26747974', '0.12845704'] model name: Sim_LAMMPS_ReaxFF_KeithFantauzziJacob_2010_AuO__SM_974345878378_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Au', 'O', 'O'] representative atom coordinates = [[0.38368862 0.79590386 0.99633412] [0. 0. 0.55751768] [0.48252026 0.16790654 0.62845704]] spacegroup = 43 cell = [[10.6366, 0, 0], [0, 12.9784, 0], [0, 0, 3.9994]] ========================================= Step Time Energy fmax BFGS: 0 15:54:57 -120.862760 2.057982 BFGS: 1 15:54:57 -122.455052 1.978802 BFGS: 2 15:54:58 -124.540453 1.794750 BFGS: 3 15:54:59 -126.067442 1.573339 BFGS: 4 15:54:59 -127.202072 1.324038 BFGS: 5 15:54:59 -128.055204 1.056862 BFGS: 6 15:55:00 -128.681881 0.773740 BFGS: 7 15:55:01 -129.206892 0.603380 BFGS: 8 15:55:01 -129.606405 0.496220 BFGS: 9 15:55:02 -129.869401 0.738157 BFGS: 10 15:55:02 -129.985656 0.999696 BFGS: 11 15:55:03 -130.037501 0.984995 BFGS: 12 15:55:03 -130.104381 0.895282 BFGS: 13 15:55:04 -130.154055 0.813379 BFGS: 14 15:55:04 -130.202003 0.736306 BFGS: 15 15:55:05 -130.248172 0.665179 BFGS: 16 15:55:05 -130.291430 0.598754 BFGS: 17 15:55:06 -130.330944 0.536071 BFGS: 18 15:55:07 -130.366352 0.476388 BFGS: 19 15:55:07 -130.397632 0.419221 BFGS: 20 15:55:08 -130.424977 0.364329 BFGS: 21 15:55:08 -130.448714 0.311682 BFGS: 22 15:55:09 -130.469255 0.261427 BFGS: 23 15:55:10 -130.487062 0.213861 BFGS: 24 15:55:10 -130.502616 0.169437 BFGS: 25 15:55:11 -130.516387 0.174247 BFGS: 26 15:55:11 -130.528788 0.185106 BFGS: 27 15:55:12 -130.540109 0.194317 BFGS: 28 15:55:12 -130.550682 0.201233 BFGS: 29 15:55:13 -130.556719 0.201327 BFGS: 30 15:55:13 -130.561739 0.196887 BFGS: 31 15:55:14 -130.565591 0.190923 BFGS: 32 15:55:15 -130.570176 0.184285 BFGS: 33 15:55:15 -130.576861 0.177538 BFGS: 34 15:55:16 -130.586462 0.173498 BFGS: 35 15:55:16 -130.594879 0.173678 BFGS: 36 15:55:17 -130.603051 0.174934 BFGS: 37 15:55:18 -130.611522 0.176140 BFGS: 38 15:55:18 -130.620447 0.176892 BFGS: 39 15:55:19 -130.629855 0.177074 BFGS: 40 15:55:19 -130.639217 0.176703 BFGS: 41 15:55:20 -130.648499 0.175874 BFGS: 42 15:55:20 -130.657705 0.174672 BFGS: 43 15:55:21 -130.666822 0.173166 BFGS: 44 15:55:22 -130.675825 0.171407 BFGS: 45 15:55:22 -130.684685 0.169437 BFGS: 46 15:55:23 -130.693369 0.167286 BFGS: 47 15:55:23 -130.701848 0.164974 BFGS: 48 15:55:24 -130.710090 0.162517 BFGS: 49 15:55:24 -130.718069 0.159924 BFGS: 50 15:55:25 -130.725756 0.157200 BFGS: 51 15:55:25 -130.733129 0.154346 BFGS: 52 15:55:26 -130.740163 0.151360 BFGS: 53 15:55:26 -130.746631 0.148179 BFGS: 54 15:55:27 -130.753015 0.144917 BFGS: 55 15:55:27 -130.758982 0.141470 BFGS: 56 15:55:28 -130.764536 0.137826 BFGS: 57 15:55:29 -130.769481 0.134073 BFGS: 58 15:55:29 -130.773899 0.133057 BFGS: 59 15:55:30 -130.777823 0.145457 BFGS: 60 15:55:31 -130.781284 0.157211 BFGS: 61 15:55:31 -130.784332 0.168023 BFGS: 62 15:55:32 -130.787276 0.176755 BFGS: 63 15:55:32 -130.790068 0.181660 BFGS: 64 15:55:33 -130.793003 0.176361 BFGS: 65 15:55:33 -130.798352 0.153377 BFGS: 66 15:55:34 -130.803040 0.126395 BFGS: 67 15:55:34 -130.808078 0.122523 BFGS: 68 15:55:35 -130.813745 0.124660 BFGS: 69 15:55:36 -130.820869 0.124029 BFGS: 70 15:55:36 -130.829375 0.120632 BFGS: 71 15:55:37 -130.836064 0.116862 BFGS: 72 15:55:38 -130.842158 0.112829 BFGS: 73 15:55:39 -130.847966 0.108561 BFGS: 74 15:55:39 -130.853594 0.104066 BFGS: 75 15:55:40 -130.859079 0.099344 BFGS: 76 15:55:41 -130.864431 0.096362 BFGS: 77 15:55:41 -130.869643 0.094317 BFGS: 78 15:55:42 -130.874701 0.091598 BFGS: 79 15:55:42 -130.879585 0.088252 BFGS: 80 15:55:43 -130.884272 0.084310 BFGS: 81 15:55:44 -130.888736 0.079788 BFGS: 82 15:55:44 -130.892947 0.074691 BFGS: 83 15:55:45 -130.896874 0.069011 BFGS: 84 15:55:46 -130.900484 0.062728 BFGS: 85 15:55:46 -130.903738 0.055805 BFGS: 86 15:55:47 -130.906594 0.048182 BFGS: 87 15:55:48 -130.909005 0.039761 BFGS: 88 15:55:48 -130.910911 0.030370 BFGS: 89 15:55:49 -130.912237 0.019664 BFGS: 90 15:55:50 -130.912863 0.007826 BFGS: 91 15:55:51 -130.912907 0.005450 BFGS: 92 15:55:51 -130.912950 0.001513 BFGS: 93 15:55:52 -130.912953 0.000674 BFGS: 94 15:55:53 -130.912952 0.000379 BFGS: 95 15:55:54 -130.912951 0.000220 BFGS: 96 15:55:54 -130.912950 0.000071 BFGS: 97 15:55:55 -130.912950 0.000019 BFGS: 98 15:55:56 -130.912950 0.000009 BFGS: 99 15:55:56 -130.912950 0.000004 BFGS: 100 15:55:57 -130.912950 0.000001 BFGS: 101 15:55:58 -130.912950 0.000001 BFGS: 102 15:55:58 -130.912950 0.000000 BFGS: 103 15:55:59 -130.912950 0.000000 BFGS: 104 15:56:00 -130.912950 0.000000 BFGS: 105 15:56:00 -130.912950 0.000000 BFGS: 106 15:56:01 -130.912950 0.000000 BFGS: 107 15:56:02 -130.912950 0.000000 Minimization converged after 107 steps. Maximum force component: 6.091042316057115e-09 eV/Angstrom Maximum stress component: 1.1371261634186174e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.90874175e-01 8.04820317e-01 9.93069732e-01] [6.09125825e-01 1.95179683e-01 9.93069732e-01] [6.40874175e-01 4.45179683e-01 2.43069732e-01] [8.59125825e-01 5.48203174e-02 2.43069732e-01] [3.90874175e-01 3.04820317e-01 4.93069732e-01] [6.09125825e-01 6.95179683e-01 4.93069732e-01] [6.40874175e-01 9.45179683e-01 7.43069732e-01] [8.59125825e-01 5.54820317e-01 7.43069732e-01] [8.90874175e-01 8.04820317e-01 4.93069732e-01] [1.09125825e-01 1.95179683e-01 4.93069732e-01] [1.40874175e-01 4.45179683e-01 7.43069732e-01] [3.59125825e-01 5.48203174e-02 7.43069732e-01] [8.90874175e-01 3.04820317e-01 9.93069732e-01] [1.09125825e-01 6.95179683e-01 9.93069732e-01] [1.40874175e-01 9.45179683e-01 2.43069732e-01] [3.59125825e-01 5.54820317e-01 2.43069732e-01] [1.00000000e+00 1.36870249e-16 4.11603495e-01] [2.50000000e-01 2.50000000e-01 6.61603495e-01] [1.00000000e+00 5.00000000e-01 9.11603495e-01] [2.50000000e-01 7.50000000e-01 1.61603495e-01] [5.00000000e-01 1.36870249e-16 9.11603495e-01] [7.50000000e-01 2.50000000e-01 1.61603495e-01] [5.00000000e-01 5.00000000e-01 4.11603495e-01] [7.50000000e-01 7.50000000e-01 6.61603495e-01] [4.60074203e-01 1.78528619e-01 7.04678520e-01] [5.39925797e-01 8.21471381e-01 7.04678520e-01] [7.10074203e-01 7.14713806e-02 9.54678520e-01] [7.89925797e-01 4.28528619e-01 9.54678520e-01] [4.60074203e-01 6.78528619e-01 2.04678520e-01] [5.39925797e-01 3.21471381e-01 2.04678520e-01] [7.10074203e-01 5.71471381e-01 4.54678520e-01] [7.89925797e-01 9.28528619e-01 4.54678520e-01] [9.60074203e-01 1.78528619e-01 2.04678520e-01] [3.99257973e-02 8.21471381e-01 2.04678520e-01] [2.10074203e-01 7.14713806e-02 4.54678520e-01] [2.89925797e-01 4.28528619e-01 4.54678520e-01] [9.60074203e-01 6.78528619e-01 7.04678520e-01] [3.99257973e-02 3.21471381e-01 7.04678520e-01] [2.10074203e-01 5.71471381e-01 9.54678520e-01] [2.89925797e-01 9.28528619e-01 9.54678520e-01]] cellpar = Cell([11.099425425368121, 13.096850520802208, 3.729033992095163]) forces = [[-6.09104232e-09 5.18959665e-09 1.07496447e-10] [ 6.09104232e-09 -5.18959665e-09 1.07496447e-10] [-6.09104232e-09 -5.18959665e-09 1.07496447e-10] [ 6.09104232e-09 5.18959665e-09 1.07496447e-10] [-6.09104232e-09 5.18959665e-09 1.07496447e-10] [ 6.09104232e-09 -5.18959665e-09 1.07496447e-10] [-6.09104232e-09 -5.18959665e-09 1.07496447e-10] [ 6.09104232e-09 5.18959665e-09 1.07496447e-10] [-6.09104232e-09 5.18959665e-09 1.07496447e-10] [ 6.09104232e-09 -5.18959665e-09 1.07496447e-10] [-6.09104232e-09 -5.18959665e-09 1.07496447e-10] [ 6.09104232e-09 5.18959665e-09 1.07496447e-10] [-6.09104232e-09 5.18959665e-09 1.07496447e-10] [ 6.09104232e-09 -5.18959665e-09 1.07496447e-10] [-6.09104232e-09 -5.18959665e-09 1.07496447e-10] [ 6.09104232e-09 5.18959665e-09 1.07496447e-10] [-1.64173177e-30 9.68586877e-31 -6.74688793e-10] [ 1.64173177e-30 9.68586877e-31 -6.74688793e-10] [-1.09448785e-30 1.13001802e-30 -6.74688793e-10] [ 1.09448785e-30 9.68586877e-31 -6.74688793e-10] [-3.28346355e-30 0.00000000e+00 -6.74688793e-10] [ 2.18897570e-30 0.00000000e+00 -6.74688793e-10] [-8.75590279e-30 -1.29144917e-30 -6.74688793e-10] [ 0.00000000e+00 0.00000000e+00 -6.74688793e-10] [-6.52005878e-10 -4.18732146e-09 2.29847827e-10] [ 6.52005878e-10 4.18732146e-09 2.29847827e-10] [-6.52005878e-10 4.18732146e-09 2.29847827e-10] [ 6.52005878e-10 -4.18732146e-09 2.29847827e-10] [-6.52005878e-10 -4.18732146e-09 2.29847827e-10] [ 6.52005878e-10 4.18732146e-09 2.29847827e-10] [-6.52005878e-10 4.18732146e-09 2.29847827e-10] [ 6.52005878e-10 -4.18732146e-09 2.29847827e-10] [-6.52005878e-10 -4.18732146e-09 2.29847827e-10] [ 6.52005878e-10 4.18732146e-09 2.29847827e-10] [-6.52005878e-10 4.18732146e-09 2.29847827e-10] [ 6.52005878e-10 -4.18732146e-09 2.29847827e-10] [-6.52005878e-10 -4.18732146e-09 2.29847827e-10] [ 6.52005878e-10 4.18732146e-09 2.29847827e-10] [-6.52005878e-10 4.18732146e-09 2.29847827e-10] [ 6.52005878e-10 -4.18732146e-09 2.29847827e-10]] stress = [-1.58826935e-11 -8.81392119e-11 -1.13712616e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.207638195891449 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0