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 16:37:23 -120.862760 2.057982 BFGS: 1 16:37:24 -122.455052 1.978802 BFGS: 2 16:37:24 -124.540453 1.794750 BFGS: 3 16:37:25 -126.067442 1.573339 BFGS: 4 16:37:26 -127.202072 1.324038 BFGS: 5 16:37:26 -128.055204 1.056862 BFGS: 6 16:37:27 -128.681881 0.773740 BFGS: 7 16:37:27 -129.206892 0.603380 BFGS: 8 16:37:28 -129.606405 0.496220 BFGS: 9 16:37:29 -129.869401 0.738157 BFGS: 10 16:37:29 -129.985656 0.999696 BFGS: 11 16:37:30 -130.037501 0.984995 BFGS: 12 16:37:30 -130.104381 0.895282 BFGS: 13 16:37:31 -130.154055 0.813379 BFGS: 14 16:37:31 -130.202003 0.736306 BFGS: 15 16:37:32 -130.248172 0.665179 BFGS: 16 16:37:33 -130.291430 0.598754 BFGS: 17 16:37:33 -130.330944 0.536071 BFGS: 18 16:37:34 -130.366352 0.476388 BFGS: 19 16:37:35 -130.397632 0.419221 BFGS: 20 16:37:35 -130.424977 0.364329 BFGS: 21 16:37:36 -130.448714 0.311682 BFGS: 22 16:37:36 -130.469255 0.261427 BFGS: 23 16:37:37 -130.487062 0.213861 BFGS: 24 16:37:38 -130.502616 0.169437 BFGS: 25 16:37:38 -130.516387 0.174247 BFGS: 26 16:37:39 -130.528788 0.185106 BFGS: 27 16:37:40 -130.540109 0.194317 BFGS: 28 16:37:40 -130.550682 0.201233 BFGS: 29 16:37:41 -130.556719 0.201327 BFGS: 30 16:37:42 -130.561739 0.196887 BFGS: 31 16:37:42 -130.565591 0.190923 BFGS: 32 16:37:43 -130.570176 0.184285 BFGS: 33 16:37:43 -130.576861 0.177538 BFGS: 34 16:37:44 -130.586462 0.173498 BFGS: 35 16:37:45 -130.594879 0.173678 BFGS: 36 16:37:45 -130.603051 0.174934 BFGS: 37 16:37:46 -130.611522 0.176140 BFGS: 38 16:37:46 -130.620447 0.176892 BFGS: 39 16:37:47 -130.629855 0.177074 BFGS: 40 16:37:47 -130.639217 0.176703 BFGS: 41 16:37:48 -130.648499 0.175874 BFGS: 42 16:37:48 -130.657705 0.174672 BFGS: 43 16:37:49 -130.666822 0.173166 BFGS: 44 16:37:50 -130.675825 0.171407 BFGS: 45 16:37:51 -130.684685 0.169437 BFGS: 46 16:37:51 -130.693369 0.167286 BFGS: 47 16:37:52 -130.701848 0.164974 BFGS: 48 16:37:52 -130.710090 0.162517 BFGS: 49 16:37:53 -130.718069 0.159924 BFGS: 50 16:37:53 -130.725756 0.157200 BFGS: 51 16:37:54 -130.733129 0.154346 BFGS: 52 16:37:54 -130.740163 0.151360 BFGS: 53 16:37:54 -130.746631 0.148179 BFGS: 54 16:37:55 -130.753015 0.144917 BFGS: 55 16:37:55 -130.758982 0.141470 BFGS: 56 16:37:55 -130.764536 0.137826 BFGS: 57 16:37:56 -130.769481 0.134073 BFGS: 58 16:37:56 -130.773899 0.133057 BFGS: 59 16:37:57 -130.777823 0.145457 BFGS: 60 16:37:57 -130.781284 0.157211 BFGS: 61 16:37:58 -130.784332 0.168023 BFGS: 62 16:37:58 -130.787276 0.176755 BFGS: 63 16:37:59 -130.790068 0.181660 BFGS: 64 16:38:00 -130.793003 0.176361 BFGS: 65 16:38:00 -130.798352 0.153377 BFGS: 66 16:38:01 -130.803040 0.126395 BFGS: 67 16:38:01 -130.808078 0.122523 BFGS: 68 16:38:02 -130.813745 0.124660 BFGS: 69 16:38:02 -130.820869 0.124029 BFGS: 70 16:38:03 -130.829375 0.120632 BFGS: 71 16:38:04 -130.836064 0.116862 BFGS: 72 16:38:05 -130.842158 0.112829 BFGS: 73 16:38:05 -130.847966 0.108561 BFGS: 74 16:38:06 -130.853594 0.104066 BFGS: 75 16:38:06 -130.859079 0.099344 BFGS: 76 16:38:07 -130.864431 0.096362 BFGS: 77 16:38:08 -130.869643 0.094317 BFGS: 78 16:38:08 -130.874701 0.091598 BFGS: 79 16:38:08 -130.879585 0.088252 BFGS: 80 16:38:09 -130.884272 0.084310 BFGS: 81 16:38:09 -130.888736 0.079788 BFGS: 82 16:38:10 -130.892947 0.074691 BFGS: 83 16:38:10 -130.896874 0.069011 BFGS: 84 16:38:11 -130.900484 0.062728 BFGS: 85 16:38:12 -130.903738 0.055805 BFGS: 86 16:38:13 -130.906594 0.048182 BFGS: 87 16:38:14 -130.909005 0.039761 BFGS: 88 16:38:15 -130.910911 0.030370 BFGS: 89 16:38:15 -130.912237 0.019664 BFGS: 90 16:38:16 -130.912863 0.007826 BFGS: 91 16:38:16 -130.912907 0.005450 BFGS: 92 16:38:17 -130.912950 0.001513 BFGS: 93 16:38:18 -130.912953 0.000674 BFGS: 94 16:38:18 -130.912952 0.000379 BFGS: 95 16:38:19 -130.912951 0.000220 BFGS: 96 16:38:19 -130.912950 0.000071 BFGS: 97 16:38:19 -130.912950 0.000019 BFGS: 98 16:38:20 -130.912950 0.000009 BFGS: 99 16:38:20 -130.912950 0.000004 BFGS: 100 16:38:21 -130.912950 0.000001 BFGS: 101 16:38:22 -130.912950 0.000001 BFGS: 102 16:38:22 -130.912950 0.000000 BFGS: 103 16:38:22 -130.912950 0.000000 BFGS: 104 16:38:23 -130.912950 0.000000 BFGS: 105 16:38:23 -130.912950 0.000000 BFGS: 106 16:38:23 -130.912950 0.000000 BFGS: 107 16:38:24 -130.912950 0.000000 Minimization converged after 107 steps. Maximum force component: 6.09103685084303e-09 eV/Angstrom Maximum stress component: 1.1371186440980432e-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] [1.67004197e-16 4.10610747e-16 4.11603495e-01] [2.50000000e-01 2.50000000e-01 6.61603495e-01] [1.67004197e-16 5.00000000e-01 9.11603495e-01] [2.50000000e-01 7.50000000e-01 1.61603495e-01] [5.00000000e-01 4.10610747e-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([11.09942542536812, 13.096850520802203, 3.7290339920951627]) forces = [[-6.09103685e-09 5.18958432e-09 1.07499823e-10] [ 6.09103685e-09 -5.18958432e-09 1.07499823e-10] [-6.09103685e-09 -5.18958432e-09 1.07499823e-10] [ 6.09103685e-09 5.18958432e-09 1.07499823e-10] [-6.09103685e-09 5.18958432e-09 1.07499823e-10] [ 6.09103685e-09 -5.18958432e-09 1.07499823e-10] [-6.09103685e-09 -5.18958432e-09 1.07499823e-10] [ 6.09103685e-09 5.18958432e-09 1.07499823e-10] [-6.09103685e-09 5.18958432e-09 1.07499823e-10] [ 6.09103685e-09 -5.18958432e-09 1.07499823e-10] [-6.09103685e-09 -5.18958432e-09 1.07499823e-10] [ 6.09103685e-09 5.18958432e-09 1.07499823e-10] [-6.09103685e-09 5.18958432e-09 1.07499823e-10] [ 6.09103685e-09 -5.18958432e-09 1.07499823e-10] [-6.09103685e-09 -5.18958432e-09 1.07499823e-10] [ 6.09103685e-09 5.18958432e-09 1.07499823e-10] [-2.73621962e-31 0.00000000e+00 -6.74695383e-10] [ 0.00000000e+00 0.00000000e+00 -6.74695383e-10] [ 1.36810981e-31 0.00000000e+00 -6.74695383e-10] [ 0.00000000e+00 0.00000000e+00 -6.74695383e-10] [ 0.00000000e+00 0.00000000e+00 -6.74695383e-10] [ 0.00000000e+00 0.00000000e+00 -6.74695383e-10] [-1.09448785e-30 3.22862292e-31 -6.74695383e-10] [ 1.09448785e-30 3.22862292e-31 -6.74695383e-10] [-6.52009431e-10 -4.18731574e-09 2.29847403e-10] [ 6.52009431e-10 4.18731574e-09 2.29847403e-10] [-6.52009431e-10 4.18731574e-09 2.29847403e-10] [ 6.52009431e-10 -4.18731574e-09 2.29847403e-10] [-6.52009431e-10 -4.18731574e-09 2.29847403e-10] [ 6.52009431e-10 4.18731574e-09 2.29847403e-10] [-6.52009431e-10 4.18731574e-09 2.29847403e-10] [ 6.52009431e-10 -4.18731574e-09 2.29847403e-10] [-6.52009431e-10 -4.18731574e-09 2.29847403e-10] [ 6.52009431e-10 4.18731574e-09 2.29847403e-10] [-6.52009431e-10 4.18731574e-09 2.29847403e-10] [ 6.52009431e-10 -4.18731574e-09 2.29847403e-10] [-6.52009431e-10 -4.18731574e-09 2.29847403e-10] [ 6.52009431e-10 4.18731574e-09 2.29847403e-10] [-6.52009431e-10 4.18731574e-09 2.29847403e-10] [ 6.52009431e-10 -4.18731574e-09 2.29847403e-10]] stress = [-1.58812013e-11 -8.81378155e-11 -1.13711864e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.207638195891403 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0