element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_126_fik_k Parameter names: ['a', 'c/a', 'x2', '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: ['11.2802', '0.45787309', '0.48190928', '0.11664651', '0.84097387', '0.15112788', '0.056886411', '0.86952041', '0.87299833'] 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 = [[0.25 0.25 0.25 ] [0.23190928 0. 0. ] [0.86664651 0.59097387 0.90112788] [0.80688641 0.61952041 0.62299833]] spacegroup = 126 cell = [[11.2802, 0, 0], [0, 11.2802, 0], [0, 0, 5.1649]] ========================================= Step Time Energy fmax BFGS: 0 14:28:12 -270.348021 6.377822 BFGS: 1 14:28:13 -268.738763 57.485628 BFGS: 2 14:28:13 -277.335581 3.680871 BFGS: 3 14:28:13 -282.457443 16.010416 BFGS: 4 14:28:13 -286.842949 7.850719 BFGS: 5 14:28:14 -289.289958 4.158787 BFGS: 6 14:28:14 -290.768108 7.117649 BFGS: 7 14:28:15 -290.983070 5.911099 BFGS: 8 14:28:15 -291.638507 1.786832 BFGS: 9 14:28:15 -291.720667 2.018139 BFGS: 10 14:28:16 -291.804094 0.887356 BFGS: 11 14:28:16 -291.828864 0.422217 BFGS: 12 14:28:16 -291.857280 0.719950 BFGS: 13 14:28:17 -291.888745 1.401097 BFGS: 14 14:28:17 -291.919034 1.779202 BFGS: 15 14:28:17 -291.949152 1.927478 BFGS: 16 14:28:18 -291.979071 1.902611 BFGS: 17 14:28:18 -292.008514 1.748964 BFGS: 18 14:28:18 -292.037143 1.508122 BFGS: 19 14:28:19 -292.064758 1.219084 BFGS: 20 14:28:19 -292.091378 0.915134 BFGS: 21 14:28:19 -292.117196 0.620473 BFGS: 22 14:28:20 -292.142469 0.440051 BFGS: 23 14:28:20 -292.167432 0.382254 BFGS: 24 14:28:20 -292.192259 0.327065 BFGS: 25 14:28:20 -292.217059 0.370415 BFGS: 26 14:28:21 -292.241789 0.534689 BFGS: 27 14:28:21 -292.266641 0.678649 BFGS: 28 14:28:21 -292.291487 0.801907 BFGS: 29 14:28:21 -292.316286 0.904989 BFGS: 30 14:28:22 -292.340965 0.988942 BFGS: 31 14:28:22 -292.365439 1.054678 BFGS: 32 14:28:22 -292.389606 1.103108 BFGS: 33 14:28:22 -292.413358 1.134992 BFGS: 34 14:28:23 -292.436577 1.151007 BFGS: 35 14:28:23 -292.459140 1.151703 BFGS: 36 14:28:23 -292.480919 1.137520 BFGS: 37 14:28:23 -292.501784 1.108762 BFGS: 38 14:28:24 -292.521603 1.065592 BFGS: 39 14:28:24 -292.540244 1.007985 BFGS: 40 14:28:24 -292.557573 0.935687 BFGS: 41 14:28:24 -292.573459 0.848119 BFGS: 42 14:28:24 -292.587773 0.744229 BFGS: 43 14:28:25 -292.600392 0.622192 BFGS: 44 14:28:25 -292.611207 0.478808 BFGS: 45 14:28:25 -292.620047 0.307999 BFGS: 46 14:28:25 -292.627155 0.233789 BFGS: 47 14:28:25 -292.632774 0.203130 BFGS: 48 14:28:25 -292.637298 0.383218 BFGS: 49 14:28:25 -292.648442 0.785425 BFGS: 50 14:28:25 -292.663057 1.194363 BFGS: 51 14:28:25 -292.681095 1.562026 BFGS: 52 14:28:26 -292.697981 1.784912 BFGS: 53 14:28:26 -292.714584 1.903477 BFGS: 54 14:28:26 -292.731590 1.938471 BFGS: 55 14:28:26 -292.748897 1.885597 BFGS: 56 14:28:26 -292.765700 1.712215 BFGS: 57 14:28:26 -292.780540 1.324119 BFGS: 58 14:28:26 -292.790625 0.529086 BFGS: 59 14:28:26 -292.795160 0.237985 BFGS: 60 14:28:26 -292.798353 0.115915 BFGS: 61 14:28:26 -292.798980 0.020675 BFGS: 62 14:28:26 -292.799112 0.039805 BFGS: 63 14:28:26 -292.799191 0.027048 BFGS: 64 14:28:26 -292.799248 0.016714 BFGS: 65 14:28:26 -292.799271 0.004126 BFGS: 66 14:28:26 -292.799271 0.001199 BFGS: 67 14:28:26 -292.799270 0.000410 BFGS: 68 14:28:26 -292.799270 0.000112 BFGS: 69 14:28:27 -292.799271 0.000089 BFGS: 70 14:28:27 -292.799272 0.000023 BFGS: 71 14:28:27 -292.799272 0.000004 BFGS: 72 14:28:27 -292.799272 0.000001 BFGS: 73 14:28:27 -292.799272 0.000000 BFGS: 74 14:28:27 -292.799272 0.000000 BFGS: 75 14:28:27 -292.799272 0.000000 BFGS: 76 14:28:27 -292.799272 0.000000 Minimization converged after 76 steps. Maximum force component: 1.4335245235994534e-09 eV/Angstrom Maximum stress component: 5.7390828157237504e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.34505826e-01 0.00000000e+00 0.00000000e+00] [7.65494174e-01 7.68726789e-34 1.14434845e-32] [1.79902601e-33 2.34505826e-01 1.64297046e-32] [0.00000000e+00 7.65494174e-01 1.69319227e-32] [2.65494174e-01 5.00000000e-01 5.00000000e-01] [7.34505826e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.65494174e-01 5.00000000e-01] [5.00000000e-01 7.34505826e-01 5.00000000e-01] [8.56382779e-01 5.96327366e-01 9.26918937e-01] [1.43617221e-01 4.03672634e-01 9.26918937e-01] [4.03672634e-01 8.56382779e-01 9.26918937e-01] [5.96327366e-01 1.43617221e-01 9.26918937e-01] [1.43617221e-01 5.96327366e-01 7.30810629e-02] [8.56382779e-01 4.03672634e-01 7.30810629e-02] [5.96327366e-01 8.56382779e-01 7.30810629e-02] [4.03672634e-01 1.43617221e-01 7.30810629e-02] [6.43617221e-01 9.03672634e-01 5.73081063e-01] [3.56382779e-01 9.63273658e-02 5.73081063e-01] [9.63273658e-02 6.43617221e-01 5.73081063e-01] [9.03672634e-01 3.56382779e-01 5.73081063e-01] [3.56382779e-01 9.03672634e-01 4.26918937e-01] [6.43617221e-01 9.63273658e-02 4.26918937e-01] [9.03672634e-01 6.43617221e-01 4.26918937e-01] [9.63273658e-02 3.56382779e-01 4.26918937e-01] [7.98469973e-01 6.17045319e-01 6.43759024e-01] [2.01530027e-01 3.82954681e-01 6.43759024e-01] [3.82954681e-01 7.98469973e-01 6.43759024e-01] [6.17045319e-01 2.01530027e-01 6.43759024e-01] [2.01530027e-01 6.17045319e-01 3.56240976e-01] [7.98469973e-01 3.82954681e-01 3.56240976e-01] [6.17045319e-01 7.98469973e-01 3.56240976e-01] [3.82954681e-01 2.01530027e-01 3.56240976e-01] [7.01530027e-01 8.82954681e-01 8.56240976e-01] [2.98469973e-01 1.17045319e-01 8.56240976e-01] [1.17045319e-01 7.01530027e-01 8.56240976e-01] [8.82954681e-01 2.98469973e-01 8.56240976e-01] [2.98469973e-01 8.82954681e-01 1.43759024e-01] [7.01530027e-01 1.17045319e-01 1.43759024e-01] [8.82954681e-01 7.01530027e-01 1.43759024e-01] [1.17045319e-01 2.98469973e-01 1.43759024e-01]] cellpar = Cell([[10.92315435028877, -6.597110255500227e-35, 1.1662625478203976e-35], [2.3909250887286588e-35, 10.92315435028878, -1.2867732799622328e-17], [1.3744315426664478e-34, -6.506896869645682e-18, 5.3687874221191985]]) forces = [[ 4.13608773e-28 2.46385755e-46 -2.03290872e-28] [-3.44673977e-28 2.34378304e-27 -5.25168087e-28] [-5.51478363e-28 8.27217545e-28 5.42108993e-28] [ 1.65443509e-27 -7.23815352e-28 -5.42108993e-28] [ 7.58282750e-28 -4.57969808e-63 8.09616658e-64] [-6.89347954e-29 -2.06804386e-27 -6.94577147e-28] [-6.89347954e-28 3.44673977e-29 2.71054496e-28] [-1.65443509e-27 1.10295673e-27 1.08421799e-27] [-3.75171210e-12 -1.29252741e-29 1.12205831e-47] [ 3.75171210e-12 -2.58668576e-47 2.64701657e-30] [-1.72336989e-29 -3.75171210e-12 5.47841174e-30] [ 8.21197092e-48 3.75171210e-12 -1.24318524e-30] [ 3.75171210e-12 8.61684943e-30 -6.14515741e-48] [-3.75171210e-12 2.58668576e-47 -2.64701657e-30] [ 1.29252741e-29 3.75171210e-12 -4.41960511e-30] [ 6.46263707e-30 -3.75171210e-12 2.30199186e-30] [-3.15048858e-10 9.07171519e-10 -3.10278647e-11] [ 3.15048858e-10 -9.07171519e-10 -3.10278647e-11] [-9.07171519e-10 -3.15048858e-10 -3.10278647e-11] [ 9.07171519e-10 3.15048858e-10 -3.10278647e-11] [ 3.15048858e-10 9.07171519e-10 3.10278647e-11] [-3.15048858e-10 -9.07171519e-10 3.10278647e-11] [ 9.07171519e-10 -3.15048858e-10 3.10278647e-11] [-9.07171519e-10 3.15048858e-10 3.10278647e-11] [ 3.15048858e-10 -9.07171519e-10 3.10278647e-11] [-3.15048858e-10 9.07171519e-10 3.10278647e-11] [ 9.07171519e-10 3.15048858e-10 3.10278647e-11] [-9.07171519e-10 -3.15048858e-10 3.10278647e-11] [-3.15048858e-10 -9.07171519e-10 -3.10278647e-11] [ 3.15048858e-10 9.07171519e-10 -3.10278647e-11] [-9.07171519e-10 3.15048858e-10 -3.10278647e-11] [ 9.07171519e-10 -3.15048858e-10 -3.10278647e-11] [-1.43352452e-09 -1.42463724e-09 -1.21084694e-09] [ 1.43352452e-09 1.42463724e-09 -1.21084694e-09] [ 1.42463724e-09 -1.43352452e-09 -1.21084694e-09] [-1.42463724e-09 1.43352452e-09 -1.21084694e-09] [ 1.43352452e-09 -1.42463724e-09 1.21084694e-09] [-1.43352452e-09 1.42463724e-09 1.21084694e-09] [-1.42463724e-09 -1.43352452e-09 1.21084694e-09] [ 1.42463724e-09 1.43352452e-09 1.21084694e-09] [ 1.43352452e-09 1.42463724e-09 1.21084694e-09] [-1.43352452e-09 -1.42463724e-09 1.21084694e-09] [-1.42463724e-09 1.43352452e-09 1.21084694e-09] [ 1.42463724e-09 -1.43352452e-09 1.21084694e-09] [-1.43352452e-09 1.42463724e-09 -1.21084694e-09] [ 1.43352452e-09 -1.42463724e-09 -1.21084694e-09] [ 1.42463724e-09 1.43352452e-09 -1.21084694e-09] [-1.42463724e-09 -1.43352452e-09 -1.21084694e-09]] stress = [ 5.73908282e-11 5.73908282e-11 -4.64820857e-11 5.16054817e-27 -1.75669620e-45 2.06529751e-61] energy per atom = -6.003978216560767 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0