element(s): ['Ca', 'Si'] AFLOW prototype label: AB2_hR6_166_c_2c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8848956', '7.8159275', '0.91996424', '0.81742379', '0.65322287'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.41996424] [0. 0. 0.31742379] [0. 0. 0.15322287]] spacegroup = 166 cell = [[3.8849, 0, 0], [-1.94245, 3.3644220911622, 0], [0, 0, 30.3641]] ========================================= Step Time Energy fmax BFGS: 0 13:29:17 -69.334117 2.9134 BFGS: 1 13:29:17 -69.643444 2.8477 BFGS: 2 13:29:17 -69.985475 2.7713 BFGS: 3 13:29:17 -70.304705 2.6937 BFGS: 4 13:29:17 -70.606134 2.6119 BFGS: 5 13:29:17 -70.892373 2.5228 BFGS: 6 13:29:17 -71.164414 2.4226 BFGS: 7 13:29:17 -71.421994 2.3073 BFGS: 8 13:29:17 -71.663782 2.1723 BFGS: 9 13:29:17 -71.887547 2.0131 BFGS: 10 13:29:17 -72.090476 1.8265 BFGS: 11 13:29:17 -72.269757 1.6117 BFGS: 12 13:29:17 -72.423404 1.3719 BFGS: 13 13:29:17 -72.551118 1.1148 BFGS: 14 13:29:17 -72.654691 0.8511 BFGS: 15 13:29:18 -72.737646 0.5928 BFGS: 16 13:29:18 -72.804208 0.4174 BFGS: 17 13:29:18 -72.858195 0.5459 BFGS: 18 13:29:18 -72.902486 0.6556 BFGS: 19 13:29:18 -72.939653 0.7364 BFGS: 20 13:29:18 -72.966314 0.7263 BFGS: 21 13:29:18 -73.000884 0.6307 BFGS: 22 13:29:18 -73.028489 0.5163 BFGS: 23 13:29:18 -73.052880 0.4412 BFGS: 24 13:29:18 -73.077600 0.3993 BFGS: 25 13:29:18 -73.103270 0.3766 BFGS: 26 13:29:18 -73.129553 0.3919 BFGS: 27 13:29:18 -73.099763 0.4437 BFGS: 28 13:29:18 -73.137321 0.4137 BFGS: 29 13:29:18 -73.171144 0.4133 BFGS: 30 13:29:18 -73.201604 0.4194 BFGS: 31 13:29:18 -73.229190 0.4228 BFGS: 32 13:29:18 -73.254345 0.4236 BFGS: 33 13:29:18 -73.277449 0.4214 BFGS: 34 13:29:18 -73.298820 0.4163 BFGS: 35 13:29:18 -73.318716 0.4081 BFGS: 36 13:29:18 -73.337334 0.3969 BFGS: 37 13:29:18 -73.354826 0.3827 BFGS: 38 13:29:18 -73.371293 0.3653 BFGS: 39 13:29:18 -73.386801 0.3449 BFGS: 40 13:29:18 -73.401384 0.3215 BFGS: 41 13:29:18 -73.415048 0.2950 BFGS: 42 13:29:18 -73.427781 0.2655 BFGS: 43 13:29:18 -73.439553 0.2328 BFGS: 44 13:29:18 -73.450325 0.1968 BFGS: 45 13:29:18 -73.460052 0.1573 BFGS: 46 13:29:18 -73.468683 0.1396 BFGS: 47 13:29:18 -73.476156 0.1427 BFGS: 48 13:29:18 -73.481507 0.1247 BFGS: 49 13:29:19 -73.484288 0.0915 BFGS: 50 13:29:19 -73.486243 0.0415 BFGS: 51 13:29:19 -73.486722 0.0243 BFGS: 52 13:29:19 -73.486870 0.0141 BFGS: 53 13:29:19 -73.486923 0.0062 BFGS: 54 13:29:19 -73.486937 0.0021 BFGS: 55 13:29:19 -73.486932 0.0008 BFGS: 56 13:29:19 -73.486931 0.0004 BFGS: 57 13:29:19 -73.486931 0.0004 BFGS: 58 13:29:19 -73.486932 0.0002 BFGS: 59 13:29:19 -73.486932 0.0001 BFGS: 60 13:29:19 -73.486932 0.0000 BFGS: 61 13:29:19 -73.486932 0.0000 BFGS: 62 13:29:19 -73.486932 0.0000 BFGS: 63 13:29:19 -73.486932 0.0000 Minimization converged after 63 steps. Maximum force component: 2.969683046744984e-09 eV/Angstrom Maximum stress component: 1.0616876912751443e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.38035849e-32 5.04626786e-31 4.17315368e-01] [1.96357103e-17 1.31995688e-16 5.82684632e-01] [6.66666667e-01 3.33333333e-01 7.50648701e-01] [6.66666667e-01 3.33333333e-01 9.16017966e-01] [3.33333333e-01 6.66666667e-01 8.39820343e-02] [3.33333333e-01 6.66666667e-01 2.49351299e-01] [1.37393736e-17 0.00000000e+00 3.18762574e-01] [3.90131959e-17 1.00925357e-30 6.81237426e-01] [6.66666667e-01 3.33333333e-01 6.52095907e-01] [6.66666667e-01 3.33333333e-01 1.45707592e-02] [3.33333333e-01 6.66666667e-01 9.85429241e-01] [3.33333333e-01 6.66666667e-01 3.47904093e-01] [4.35433706e-18 1.57695870e-31 1.52517037e-01] [4.83982325e-17 5.04626786e-31 8.47482963e-01] [6.66666667e-01 3.33333333e-01 4.85850371e-01] [6.66666667e-01 3.33333333e-01 1.80816296e-01] [3.33333333e-01 6.66666667e-01 8.19183704e-01] [3.33333333e-01 6.66666667e-01 5.14149629e-01]] cellpar = Cell([[3.6101853413585743, 2.2648954378131503e-17, -1.0767736236975243e-15], [-1.8050926706792867, 3.126512217986714, 7.53700282381232e-16], [-9.143259342222432e-15, 2.638256566412998e-15, 32.3885924380764]]) forces = [[-6.27698131e-26 1.81120173e-26 2.22352426e-10] [ 6.27696549e-26 -1.81118803e-26 -2.22352426e-10] [-6.27698280e-26 1.81120173e-26 2.22352426e-10] [ 6.27696846e-26 -1.81118974e-26 -2.22352426e-10] [-6.27698230e-26 1.81120173e-26 2.22352426e-10] [ 6.27696599e-26 -1.81118803e-26 -2.22352426e-10] [-3.22246087e-25 9.29824479e-26 1.14150533e-09] [ 3.22246008e-25 -9.29831330e-26 -1.14150533e-09] [-3.22245691e-25 9.29825849e-26 1.14150533e-09] [ 3.22246087e-25 -9.29835440e-26 -1.14150533e-09] [-3.22245770e-25 9.29821738e-26 1.14150533e-09] [ 3.22246482e-25 -9.29834070e-26 -1.14150533e-09] [-8.38337987e-25 2.41899546e-25 2.96968305e-09] [ 8.38338422e-25 -2.41900025e-25 -2.96968305e-09] [-8.38337947e-25 2.41899751e-25 2.96968305e-09] [ 8.38338303e-25 -2.41900094e-25 -2.96968305e-09] [-8.38337789e-25 2.41899614e-25 2.96968305e-09] [ 8.38338501e-25 -2.41900162e-25 -2.96968305e-09]] stress = [-9.23033281e-11 -9.23033281e-11 -1.06168769e-10 1.48302119e-26 -5.77230102e-26 -5.16938786e-25] energy per atom = -3.99862116389727 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0