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 13:45:38 -120.862760 2.0580 BFGS: 1 13:45:38 -122.455052 1.9788 BFGS: 2 13:45:38 -124.540453 1.7947 BFGS: 3 13:45:38 -126.067442 1.5733 BFGS: 4 13:45:38 -127.202072 1.3240 BFGS: 5 13:45:38 -128.055204 1.0569 BFGS: 6 13:45:38 -128.681881 0.7737 BFGS: 7 13:45:38 -129.206892 0.6034 BFGS: 8 13:45:38 -129.606405 0.4962 BFGS: 9 13:45:39 -129.869401 0.7382 BFGS: 10 13:45:39 -129.985656 0.9997 BFGS: 11 13:45:39 -130.037501 0.9850 BFGS: 12 13:45:39 -130.104381 0.8953 BFGS: 13 13:45:39 -130.154055 0.8134 BFGS: 14 13:45:39 -130.202003 0.7363 BFGS: 15 13:45:39 -130.248172 0.6652 BFGS: 16 13:45:39 -130.291430 0.5988 BFGS: 17 13:45:39 -130.330944 0.5361 BFGS: 18 13:45:40 -130.366352 0.4764 BFGS: 19 13:45:40 -130.397632 0.4192 BFGS: 20 13:45:40 -130.424977 0.3643 BFGS: 21 13:45:40 -130.448714 0.3117 BFGS: 22 13:45:40 -130.469255 0.2614 BFGS: 23 13:45:40 -130.487062 0.2139 BFGS: 24 13:45:41 -130.502616 0.1694 BFGS: 25 13:45:41 -130.516387 0.1742 BFGS: 26 13:45:41 -130.528788 0.1851 BFGS: 27 13:45:41 -130.540109 0.1943 BFGS: 28 13:45:41 -130.550682 0.2012 BFGS: 29 13:45:41 -130.556719 0.2013 BFGS: 30 13:45:41 -130.561739 0.1969 BFGS: 31 13:45:41 -130.565591 0.1909 BFGS: 32 13:45:41 -130.570176 0.1843 BFGS: 33 13:45:42 -130.576861 0.1775 BFGS: 34 13:45:42 -130.586462 0.1735 BFGS: 35 13:45:42 -130.594879 0.1737 BFGS: 36 13:45:42 -130.603051 0.1749 BFGS: 37 13:45:42 -130.611522 0.1761 BFGS: 38 13:45:42 -130.620447 0.1769 BFGS: 39 13:45:42 -130.629855 0.1771 BFGS: 40 13:45:43 -130.639217 0.1767 BFGS: 41 13:45:43 -130.648499 0.1759 BFGS: 42 13:45:43 -130.657705 0.1747 BFGS: 43 13:45:43 -130.666822 0.1732 BFGS: 44 13:45:43 -130.675825 0.1714 BFGS: 45 13:45:43 -130.684685 0.1694 BFGS: 46 13:45:43 -130.693369 0.1673 BFGS: 47 13:45:43 -130.701848 0.1650 BFGS: 48 13:45:43 -130.710090 0.1625 BFGS: 49 13:45:43 -130.718069 0.1599 BFGS: 50 13:45:43 -130.725756 0.1572 BFGS: 51 13:45:43 -130.733129 0.1543 BFGS: 52 13:45:44 -130.740163 0.1514 BFGS: 53 13:45:44 -130.746631 0.1482 BFGS: 54 13:45:44 -130.753015 0.1449 BFGS: 55 13:45:44 -130.758982 0.1415 BFGS: 56 13:45:44 -130.764536 0.1378 BFGS: 57 13:45:44 -130.769481 0.1341 BFGS: 58 13:45:44 -130.773899 0.1331 BFGS: 59 13:45:44 -130.777823 0.1455 BFGS: 60 13:45:44 -130.781284 0.1572 BFGS: 61 13:45:44 -130.784332 0.1680 BFGS: 62 13:45:45 -130.787276 0.1768 BFGS: 63 13:45:45 -130.790068 0.1817 BFGS: 64 13:45:45 -130.793003 0.1764 BFGS: 65 13:45:45 -130.798352 0.1534 BFGS: 66 13:45:45 -130.803040 0.1264 BFGS: 67 13:45:45 -130.808078 0.1225 BFGS: 68 13:45:45 -130.813745 0.1247 BFGS: 69 13:45:45 -130.820869 0.1240 BFGS: 70 13:45:45 -130.829375 0.1206 BFGS: 71 13:45:45 -130.836064 0.1169 BFGS: 72 13:45:45 -130.842158 0.1128 BFGS: 73 13:45:45 -130.847966 0.1086 BFGS: 74 13:45:45 -130.853594 0.1041 BFGS: 75 13:45:45 -130.859079 0.0993 BFGS: 76 13:45:45 -130.864431 0.0964 BFGS: 77 13:45:45 -130.869643 0.0943 BFGS: 78 13:45:46 -130.874701 0.0916 BFGS: 79 13:45:46 -130.879585 0.0883 BFGS: 80 13:45:46 -130.884272 0.0843 BFGS: 81 13:45:46 -130.888736 0.0798 BFGS: 82 13:45:46 -130.892947 0.0747 BFGS: 83 13:45:46 -130.896874 0.0690 BFGS: 84 13:45:46 -130.900484 0.0627 BFGS: 85 13:45:46 -130.903738 0.0558 BFGS: 86 13:45:46 -130.906594 0.0482 BFGS: 87 13:45:46 -130.909005 0.0398 BFGS: 88 13:45:46 -130.910911 0.0304 BFGS: 89 13:45:46 -130.912237 0.0197 BFGS: 90 13:45:46 -130.912863 0.0078 BFGS: 91 13:45:46 -130.912907 0.0055 BFGS: 92 13:45:46 -130.912950 0.0015 BFGS: 93 13:45:46 -130.912953 0.0007 BFGS: 94 13:45:47 -130.912952 0.0004 BFGS: 95 13:45:47 -130.912951 0.0002 BFGS: 96 13:45:47 -130.912950 0.0001 BFGS: 97 13:45:47 -130.912950 0.0000 BFGS: 98 13:45:47 -130.912950 0.0000 BFGS: 99 13:45:47 -130.912950 0.0000 BFGS: 100 13:45:47 -130.912950 0.0000 BFGS: 101 13:45:47 -130.912950 0.0000 BFGS: 102 13:45:47 -130.912950 0.0000 BFGS: 103 13:45:47 -130.912950 0.0000 BFGS: 104 13:45:47 -130.912950 0.0000 BFGS: 105 13:45:47 -130.912950 0.0000 BFGS: 106 13:45:47 -130.912950 0.0000 BFGS: 107 13:45:47 -130.912950 0.0000 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