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 15:42:25 -270.348021 6.3778 BFGS: 1 15:42:28 -268.738763 57.4856 BFGS: 2 15:42:29 -277.335581 3.6809 BFGS: 3 15:42:30 -282.457443 16.0104 BFGS: 4 15:42:30 -286.842949 7.8507 BFGS: 5 15:42:31 -289.289958 4.1588 BFGS: 6 15:42:32 -290.768108 7.1176 BFGS: 7 15:42:33 -290.983070 5.9111 BFGS: 8 15:42:35 -291.638507 1.7868 BFGS: 9 15:42:37 -291.720667 2.0181 BFGS: 10 15:42:40 -291.804094 0.8874 BFGS: 11 15:42:41 -291.828864 0.4222 BFGS: 12 15:42:43 -291.857280 0.7199 BFGS: 13 15:42:46 -291.888745 1.4011 BFGS: 14 15:42:48 -291.919034 1.7792 BFGS: 15 15:42:52 -291.949152 1.9275 BFGS: 16 15:42:54 -291.979071 1.9026 BFGS: 17 15:42:56 -292.008514 1.7490 BFGS: 18 15:42:58 -292.037143 1.5081 BFGS: 19 15:43:00 -292.064758 1.2191 BFGS: 20 15:43:02 -292.091378 0.9151 BFGS: 21 15:43:04 -292.117196 0.6205 BFGS: 22 15:43:08 -292.142469 0.4401 BFGS: 23 15:43:10 -292.167432 0.3823 BFGS: 24 15:43:11 -292.192259 0.3271 BFGS: 25 15:43:14 -292.217059 0.3704 BFGS: 26 15:43:15 -292.241789 0.5347 BFGS: 27 15:43:17 -292.266641 0.6786 BFGS: 28 15:43:18 -292.291487 0.8019 BFGS: 29 15:43:18 -292.316286 0.9050 BFGS: 30 15:43:19 -292.340965 0.9889 BFGS: 31 15:43:20 -292.365439 1.0547 BFGS: 32 15:43:20 -292.389606 1.1031 BFGS: 33 15:43:22 -292.413358 1.1350 BFGS: 34 15:43:24 -292.436577 1.1510 BFGS: 35 15:43:25 -292.459140 1.1517 BFGS: 36 15:43:27 -292.480919 1.1375 BFGS: 37 15:43:29 -292.501784 1.1088 BFGS: 38 15:43:32 -292.521603 1.0656 BFGS: 39 15:43:34 -292.540244 1.0080 BFGS: 40 15:43:36 -292.557573 0.9357 BFGS: 41 15:43:37 -292.573459 0.8481 BFGS: 42 15:43:39 -292.587773 0.7442 BFGS: 43 15:43:40 -292.600392 0.6222 BFGS: 44 15:43:41 -292.611207 0.4788 BFGS: 45 15:43:43 -292.620047 0.3080 BFGS: 46 15:43:45 -292.627155 0.2338 BFGS: 47 15:43:46 -292.632774 0.2031 BFGS: 48 15:43:48 -292.637298 0.3832 BFGS: 49 15:43:49 -292.648442 0.7854 BFGS: 50 15:43:50 -292.663057 1.1944 BFGS: 51 15:43:51 -292.681095 1.5620 BFGS: 52 15:43:52 -292.697981 1.7849 BFGS: 53 15:43:55 -292.714584 1.9035 BFGS: 54 15:43:56 -292.731590 1.9385 BFGS: 55 15:43:58 -292.748897 1.8856 BFGS: 56 15:44:00 -292.765700 1.7122 BFGS: 57 15:44:00 -292.780540 1.3241 BFGS: 58 15:44:02 -292.790625 0.5291 BFGS: 59 15:44:03 -292.795160 0.2380 BFGS: 60 15:44:04 -292.798353 0.1159 BFGS: 61 15:44:05 -292.798980 0.0207 BFGS: 62 15:44:06 -292.799112 0.0398 BFGS: 63 15:44:07 -292.799191 0.0270 BFGS: 64 15:44:08 -292.799248 0.0167 BFGS: 65 15:44:10 -292.799271 0.0041 BFGS: 66 15:44:12 -292.799271 0.0012 BFGS: 67 15:44:14 -292.799270 0.0004 BFGS: 68 15:44:15 -292.799270 0.0001 BFGS: 69 15:44:16 -292.799271 0.0001 BFGS: 70 15:44:17 -292.799272 0.0000 BFGS: 71 15:44:20 -292.799272 0.0000 BFGS: 72 15:44:21 -292.799272 0.0000 BFGS: 73 15:44:23 -292.799272 0.0000 BFGS: 74 15:44:25 -292.799272 0.0000 BFGS: 75 15:44:27 -292.799272 0.0000 BFGS: 76 15:44:29 -292.799272 0.0000 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