element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_15_aef_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.1635', '0.72900076', '0.92398441', '153.4978', '0.93326629', '0.62687248', '0.80268559', '0.043703146', '0.5600194', '0.64096423', '0.66369039'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.06673371 0.25 ] [0.87312752 0.30268559 0.95629685] [0.4399806 0.64096423 0.33630961]] spacegroup = 15 cell = [[11.1635, 0, 0], [0, 8.1382, 0], [-9.2309817169148, 0, 4.6028402700925]] ========================================= Step Time Energy fmax BFGS: 0 14:45:39 -156.414650 2.267367 BFGS: 1 14:45:40 -156.223871 3.391385 BFGS: 2 14:45:40 -156.524785 1.215432 BFGS: 3 14:45:40 -156.581171 3.311672 BFGS: 4 14:45:40 -156.638889 0.758996 BFGS: 5 14:45:40 -156.664901 0.547688 BFGS: 6 14:45:40 -156.686751 0.473419 BFGS: 7 14:45:40 -156.692146 0.200683 BFGS: 8 14:45:40 -156.700458 0.235252 BFGS: 9 14:45:40 -156.715249 0.266650 BFGS: 10 14:45:40 -156.719810 0.254753 BFGS: 11 14:45:40 -156.727091 0.197585 BFGS: 12 14:45:40 -156.734734 0.232836 BFGS: 13 14:45:40 -156.742678 0.355443 BFGS: 14 14:45:41 -156.752755 0.141247 BFGS: 15 14:45:41 -156.756719 0.121815 BFGS: 16 14:45:41 -156.764658 0.174876 BFGS: 17 14:45:41 -156.776288 0.311062 BFGS: 18 14:45:41 -156.787806 0.381887 BFGS: 19 14:45:41 -156.799034 0.408757 BFGS: 20 14:45:41 -156.809170 0.400529 BFGS: 21 14:45:41 -156.816912 0.272680 BFGS: 22 14:45:41 -156.818802 0.076080 BFGS: 23 14:45:41 -156.818451 0.344069 BFGS: 24 14:45:41 -156.820104 0.067746 BFGS: 25 14:45:41 -156.820642 0.072844 BFGS: 26 14:45:42 -156.821279 0.073051 BFGS: 27 14:45:42 -156.822396 0.086005 BFGS: 28 14:45:42 -156.825002 0.138223 BFGS: 29 14:45:42 -156.828874 0.172200 BFGS: 30 14:45:42 -156.833517 0.181674 BFGS: 31 14:45:42 -156.838632 0.173579 BFGS: 32 14:45:42 -156.843242 0.152303 BFGS: 33 14:45:42 -156.849280 0.126191 BFGS: 34 14:45:42 -156.855788 0.138139 BFGS: 35 14:45:42 -156.860315 0.097715 BFGS: 36 14:45:43 -156.863285 0.069737 BFGS: 37 14:45:43 -156.865657 0.082004 BFGS: 38 14:45:44 -156.867277 0.096181 BFGS: 39 14:45:44 -156.868761 0.084479 BFGS: 40 14:45:44 -156.870481 0.069706 BFGS: 41 14:45:44 -156.871633 0.052525 BFGS: 42 14:45:45 -156.872087 0.057520 BFGS: 43 14:45:45 -156.872425 0.051416 BFGS: 44 14:45:45 -156.872851 0.048640 BFGS: 45 14:45:46 -156.873496 0.048137 BFGS: 46 14:45:46 -156.874283 0.048359 BFGS: 47 14:45:46 -156.875036 0.051213 BFGS: 48 14:45:46 -156.875741 0.067734 BFGS: 49 14:45:46 -156.876636 0.076712 BFGS: 50 14:45:46 -156.878080 0.081237 BFGS: 51 14:45:46 -156.879849 0.084465 BFGS: 52 14:45:46 -156.881876 0.092388 BFGS: 53 14:45:46 -156.884049 0.092739 BFGS: 54 14:45:46 -156.886254 0.087041 BFGS: 55 14:45:47 -156.888364 0.076336 BFGS: 56 14:45:47 -156.890253 0.064516 BFGS: 57 14:45:47 -156.891800 0.049400 BFGS: 58 14:45:47 -156.892896 0.054270 BFGS: 59 14:45:47 -156.893427 0.058854 BFGS: 60 14:45:47 -156.893525 0.058600 BFGS: 61 14:45:47 -156.894141 0.057453 BFGS: 62 14:45:47 -156.894847 0.058561 BFGS: 63 14:45:48 -156.896596 0.109588 BFGS: 64 14:45:48 -156.899018 0.138543 BFGS: 65 14:45:48 -156.901545 0.146420 BFGS: 66 14:45:48 -156.903736 0.134981 BFGS: 67 14:45:48 -156.905487 0.119958 BFGS: 68 14:45:48 -156.906960 0.098606 BFGS: 69 14:45:48 -156.908101 0.081297 BFGS: 70 14:45:48 -156.909036 0.055132 BFGS: 71 14:45:48 -156.909658 0.045368 BFGS: 72 14:45:49 -156.910121 0.013140 BFGS: 73 14:45:49 -156.910301 0.031536 BFGS: 74 14:45:49 -156.910298 0.002862 BFGS: 75 14:45:49 -156.910299 0.000782 BFGS: 76 14:45:49 -156.910300 0.000991 BFGS: 77 14:45:49 -156.910300 0.000728 BFGS: 78 14:45:49 -156.910300 0.000028 BFGS: 79 14:45:50 -156.910300 0.000005 BFGS: 80 14:45:50 -156.910300 0.000002 BFGS: 81 14:45:50 -156.910300 0.000000 BFGS: 82 14:45:50 -156.910300 0.000000 BFGS: 83 14:45:50 -156.910300 0.000000 BFGS: 84 14:45:51 -156.910300 0.000000 Minimization converged after 84 steps. Maximum force component: 1.978063345130246e-09 eV/Angstrom Maximum stress component: 5.56544145690787e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 1.41671937e-32] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.04018813e-18] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.10390244e-02 2.50000000e-01] [5.00000000e-01 5.51039024e-01 2.50000000e-01] [1.00000000e+00 9.48960976e-01 7.50000000e-01] [5.00000000e-01 4.48960976e-01 7.50000000e-01] [8.90611400e-01 3.17234348e-01 9.86933750e-01] [1.09388600e-01 3.17234348e-01 5.13066250e-01] [3.90611400e-01 8.17234348e-01 9.86933750e-01] [6.09388600e-01 8.17234348e-01 5.13066250e-01] [1.09388600e-01 6.82765652e-01 1.30662503e-02] [8.90611400e-01 6.82765652e-01 4.86933750e-01] [6.09388600e-01 1.82765652e-01 1.30662503e-02] [3.90611400e-01 1.82765652e-01 4.86933750e-01] [4.30584837e-01 6.37179344e-01 3.20981754e-01] [5.69415163e-01 6.37179344e-01 1.79018246e-01] [9.30584837e-01 1.37179344e-01 3.20981754e-01] [6.94151628e-02 1.37179344e-01 1.79018246e-01] [5.69415163e-01 3.62820656e-01 6.79018246e-01] [4.30584837e-01 3.62820656e-01 8.20981754e-01] [6.94151628e-02 8.62820656e-01 6.79018246e-01] [9.30584837e-01 8.62820656e-01 8.20981754e-01]] cellpar = Cell([[11.210472623598811, -2.435301265825158e-18, -0.23052074757757296], [-1.0508903859566085e-18, 7.3973738525379105, 3.4302664367714264e-17], [-9.360590479665586, 2.183025009644498e-17, 4.787632504218719]]) forces = [[-1.41496057e-27 7.46943876e-28 2.90958089e-29] [-2.83553429e-27 7.46943876e-28 1.45028203e-27] [ 4.91268084e-27 -7.46943876e-28 -1.95698602e-27] [ 2.45072728e-27 -7.46943876e-28 4.13597401e-28] [-1.33757686e-28 9.57102946e-10 4.43817569e-27] [-1.35968562e-28 9.57102946e-10 4.43822115e-27] [ 1.35968562e-28 -9.57102946e-10 -4.43822115e-27] [ 1.35968562e-28 -9.57102946e-10 -4.43822115e-27] [-4.95032751e-10 -4.67270478e-10 3.68378205e-10] [ 4.95032751e-10 -4.67270478e-10 -3.68378205e-10] [-4.95032751e-10 -4.67270478e-10 3.68378205e-10] [ 4.95032751e-10 -4.67270478e-10 -3.68378205e-10] [ 4.95032751e-10 4.67270478e-10 -3.68378205e-10] [-4.95032751e-10 4.67270478e-10 3.68378205e-10] [ 4.95032751e-10 4.67270478e-10 -3.68378205e-10] [-4.95032751e-10 4.67270478e-10 3.68378205e-10] [-1.97806335e-09 -1.70429082e-09 6.96521253e-10] [ 1.97806335e-09 -1.70429082e-09 -6.96521253e-10] [-1.97806335e-09 -1.70429082e-09 6.96521253e-10] [ 1.97806335e-09 -1.70429082e-09 -6.96521253e-10] [ 1.97806335e-09 1.70429082e-09 -6.96521253e-10] [-1.97806335e-09 1.70429082e-09 6.96521253e-10] [ 1.97806335e-09 1.70429082e-09 -6.96521253e-10] [-1.97806335e-09 1.70429082e-09 6.96521253e-10]] stress = [ 1.97733926e-11 3.19351759e-11 -1.03219058e-11 -9.45643746e-30 -5.56544146e-11 2.32141401e-30] energy per atom = -6.441922556449757 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0