element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI72_199_2bc_c Parameter names: ['a', 'x1', '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: ['10.1728', '0.58143307', '0.82403591', '0.00554944', '0.90046439', '0.11216416', '0.86610193', '0.98215625', '0.096318836'] 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 = [[0.58143307 0. 0.25 ] [0.82403591 0. 0.25 ] [0.50554944 0.40046439 0.61216416] [0.86610193 0.98215625 0.09631884]] spacegroup = 199 cell = [[10.1728, 0, 0], [0, 10.1728, 0], [0, 0, 10.1728]] ========================================= Step Time Energy fmax BFGS: 0 14:55:37 -435.397163 8.3505 BFGS: 1 14:55:37 -449.967252 27.8062 BFGS: 2 14:55:37 -450.967029 7.1052 BFGS: 3 14:55:37 -452.729200 21.4627 BFGS: 4 14:55:37 -457.989095 3.8332 BFGS: 5 14:55:37 -456.408871 19.6416 BFGS: 6 14:55:38 -458.701070 2.8909 BFGS: 7 14:55:38 -458.899198 1.9450 BFGS: 8 14:55:38 -459.009382 1.9259 BFGS: 9 14:55:38 -459.051363 0.3336 BFGS: 10 14:55:39 -459.089158 0.3914 BFGS: 11 14:55:39 -459.157891 0.6435 BFGS: 12 14:55:39 -459.188542 0.4686 BFGS: 13 14:55:39 -459.214460 0.3113 BFGS: 14 14:55:39 -459.229756 0.2457 BFGS: 15 14:55:40 -459.243449 0.3452 BFGS: 16 14:55:40 -459.257442 0.4561 BFGS: 17 14:55:40 -459.285246 0.6734 BFGS: 18 14:55:40 -459.313305 0.7589 BFGS: 19 14:55:40 -459.342161 0.7611 BFGS: 20 14:55:40 -459.370991 0.7122 BFGS: 21 14:55:40 -459.398734 0.6370 BFGS: 22 14:55:40 -459.424756 0.5524 BFGS: 23 14:55:40 -459.448909 0.4696 BFGS: 24 14:55:41 -459.471384 0.3942 BFGS: 25 14:55:41 -459.495693 0.3284 BFGS: 26 14:55:41 -459.516338 0.3434 BFGS: 27 14:55:41 -459.537997 0.2552 BFGS: 28 14:55:41 -459.559137 0.2644 BFGS: 29 14:55:41 -459.580108 0.2618 BFGS: 30 14:55:41 -459.601031 0.2401 BFGS: 31 14:55:41 -459.622709 0.2756 BFGS: 32 14:55:41 -459.645208 0.4261 BFGS: 33 14:55:41 -459.663831 0.5145 BFGS: 34 14:55:41 -459.686098 0.3331 BFGS: 35 14:55:42 -459.701112 0.1746 BFGS: 36 14:55:42 -459.715317 0.2483 BFGS: 37 14:55:42 -459.726674 0.2088 BFGS: 38 14:55:42 -459.740589 0.1595 BFGS: 39 14:55:42 -459.747984 0.0975 BFGS: 40 14:55:42 -459.753951 0.0945 BFGS: 41 14:55:42 -459.757557 0.1043 BFGS: 42 14:55:42 -459.761123 0.1143 BFGS: 43 14:55:42 -459.763062 0.1140 BFGS: 44 14:55:42 -459.764499 0.1082 BFGS: 45 14:55:42 -459.764824 0.1037 BFGS: 46 14:55:43 -459.764885 0.1120 BFGS: 47 14:55:43 -459.764882 0.1323 BFGS: 48 14:55:43 -459.764904 0.1838 BFGS: 49 14:55:43 -459.765010 0.2415 BFGS: 50 14:55:43 -459.765403 0.3439 BFGS: 51 14:55:43 -459.766362 0.4645 BFGS: 52 14:55:43 -459.768367 0.5560 BFGS: 53 14:55:44 -459.771233 0.4943 BFGS: 54 14:55:44 -459.773425 0.2211 BFGS: 55 14:55:44 -459.774035 0.0363 BFGS: 56 14:55:44 -459.774190 0.0018 BFGS: 57 14:55:44 -459.774207 0.0003 BFGS: 58 14:55:44 -459.774207 0.0000 BFGS: 59 14:55:45 -459.774207 0.0000 BFGS: 60 14:55:45 -459.774207 0.0000 BFGS: 61 14:55:45 -459.774207 0.0000 BFGS: 62 14:55:45 -459.774207 0.0000 Minimization converged after 62 steps. Maximum force component: 5.351645429068558e-09 eV/Angstrom Maximum stress component: 6.813338762263074e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.85980011e-01 0.00000000e+00 2.50000000e-01] [9.14019989e-01 0.00000000e+00 7.50000000e-01] [4.14019989e-01 5.00000000e-01 2.50000000e-01] [8.59800109e-02 5.00000000e-01 7.50000000e-01] [2.50000000e-01 5.85980011e-01 0.00000000e+00] [7.50000000e-01 9.14019989e-01 0.00000000e+00] [2.50000000e-01 4.14019989e-01 5.00000000e-01] [7.50000000e-01 8.59800109e-02 5.00000000e-01] [0.00000000e+00 2.50000000e-01 5.85980011e-01] [0.00000000e+00 7.50000000e-01 9.14019989e-01] [5.00000000e-01 2.50000000e-01 4.14019989e-01] [5.00000000e-01 7.50000000e-01 8.59800109e-02] [8.11087321e-01 0.00000000e+00 2.50000000e-01] [6.88912679e-01 1.15842410e-32 7.50000000e-01] [1.88912679e-01 5.00000000e-01 2.50000000e-01] [3.11087321e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 8.11087321e-01 1.07653024e-32] [7.50000000e-01 6.88912679e-01 0.00000000e+00] [2.50000000e-01 1.88912679e-01 5.00000000e-01] [7.50000000e-01 3.11087321e-01 5.00000000e-01] [1.00588718e-32 2.50000000e-01 8.11087321e-01] [0.00000000e+00 7.50000000e-01 6.88912679e-01] [5.00000000e-01 2.50000000e-01 1.88912679e-01] [5.00000000e-01 7.50000000e-01 3.11087321e-01] [5.01897662e-01 4.00738604e-01 6.04733253e-01] [9.98102338e-01 5.99261396e-01 1.04733253e-01] [4.98102338e-01 9.00738604e-01 8.95266747e-01] [1.89766210e-03 9.92613956e-02 3.95266747e-01] [6.04733253e-01 5.01897662e-01 4.00738604e-01] [1.04733253e-01 9.98102338e-01 5.99261396e-01] [8.95266747e-01 4.98102338e-01 9.00738604e-01] [3.95266747e-01 1.89766210e-03 9.92613956e-02] [4.00738604e-01 6.04733253e-01 5.01897662e-01] [5.99261396e-01 1.04733253e-01 9.98102338e-01] [9.00738604e-01 8.95266747e-01 4.98102338e-01] [9.92613956e-02 3.95266747e-01 1.89766210e-03] [1.89766210e-03 9.00738604e-01 1.04733253e-01] [4.98102338e-01 9.92613956e-02 6.04733253e-01] [9.98102338e-01 4.00738604e-01 3.95266747e-01] [5.01897662e-01 5.99261396e-01 8.95266747e-01] [1.04733253e-01 1.89766210e-03 9.00738604e-01] [6.04733253e-01 4.98102338e-01 9.92613956e-02] [3.95266747e-01 9.98102338e-01 4.00738604e-01] [8.95266747e-01 5.01897662e-01 5.99261396e-01] [9.00738604e-01 1.04733253e-01 1.89766210e-03] [9.92613956e-02 6.04733253e-01 4.98102338e-01] [4.00738604e-01 3.95266747e-01 9.98102338e-01] [5.99261396e-01 8.95266747e-01 5.01897662e-01] [8.59022505e-01 9.80824642e-01 9.85171439e-02] [6.40977495e-01 1.91753580e-02 5.98517144e-01] [1.40977495e-01 4.80824642e-01 4.01482856e-01] [3.59022505e-01 5.19175358e-01 9.01482856e-01] [9.85171439e-02 8.59022505e-01 9.80824642e-01] [5.98517144e-01 6.40977495e-01 1.91753580e-02] [4.01482856e-01 1.40977495e-01 4.80824642e-01] [9.01482856e-01 3.59022505e-01 5.19175358e-01] [9.80824642e-01 9.85171439e-02 8.59022505e-01] [1.91753580e-02 5.98517144e-01 6.40977495e-01] [4.80824642e-01 4.01482856e-01 1.40977495e-01] [5.19175358e-01 9.01482856e-01 3.59022505e-01] [3.59022505e-01 4.80824642e-01 5.98517144e-01] [1.40977495e-01 5.19175358e-01 9.85171439e-02] [6.40977495e-01 9.80824642e-01 9.01482856e-01] [8.59022505e-01 1.91753580e-02 4.01482856e-01] [5.98517144e-01 3.59022505e-01 4.80824642e-01] [9.85171439e-02 1.40977495e-01 5.19175358e-01] [9.01482856e-01 6.40977495e-01 9.80824642e-01] [4.01482856e-01 8.59022505e-01 1.91753580e-02] [4.80824642e-01 5.98517144e-01 3.59022505e-01] [5.19175358e-01 9.85171439e-02 1.40977495e-01] [9.80824642e-01 9.01482856e-01 6.40977495e-01] [1.91753580e-02 4.01482856e-01 8.59022505e-01]] cellpar = Cell([10.012350351045287, 10.012350351045287, 10.012350351045287]) forces = [[-2.25466375e-09 1.31639196e-30 1.31639196e-30] [ 2.25466375e-09 1.31639196e-30 -1.31639196e-30] [ 2.25466375e-09 6.58195980e-31 -1.97458794e-30] [-2.25466375e-09 6.58195980e-31 -7.40470478e-31] [ 3.94917588e-30 -2.25466375e-09 1.31639196e-30] [-3.94917588e-30 2.25466375e-09 3.94917588e-30] [-2.63278392e-30 2.25466375e-09 1.31639196e-30] [ 0.00000000e+00 -2.25466375e-09 1.31639196e-30] [ 1.48094096e-30 3.94917588e-30 -2.25466375e-09] [ 1.15184297e-30 -1.31639196e-30 2.25466375e-09] [ 1.31639196e-30 -1.97458794e-30 2.25466375e-09] [ 1.31639196e-30 -6.58195980e-31 -2.25466375e-09] [-3.48327750e-11 -9.87293970e-31 6.58195980e-31] [ 3.48327750e-11 -1.64548995e-30 0.00000000e+00] [ 3.48327750e-11 -1.15184297e-30 1.31639196e-30] [-3.48327750e-11 0.00000000e+00 -1.05311357e-29] [-5.26556784e-30 -3.48327750e-11 -6.58195980e-31] [ 5.26556784e-30 3.48327750e-11 6.58195980e-31] [ 0.00000000e+00 3.48327750e-11 0.00000000e+00] [-5.26556784e-30 -3.48327750e-11 6.58195980e-31] [-9.87293970e-31 0.00000000e+00 -3.48327750e-11] [-6.58195980e-31 3.29097990e-31 3.48327750e-11] [ 1.64548995e-31 0.00000000e+00 3.48327750e-11] [ 6.58195980e-31 -1.05311357e-29 -3.48327750e-11] [ 9.76423299e-12 -5.87219590e-10 1.14288981e-09] [-9.76423299e-12 5.87219590e-10 1.14288981e-09] [-9.76423299e-12 -5.87219590e-10 -1.14288981e-09] [ 9.76423299e-12 5.87219590e-10 -1.14288981e-09] [ 1.14288981e-09 9.76423299e-12 -5.87219590e-10] [ 1.14288981e-09 -9.76423299e-12 5.87219590e-10] [-1.14288981e-09 -9.76423299e-12 -5.87219590e-10] [-1.14288981e-09 9.76423299e-12 5.87219590e-10] [-5.87219590e-10 1.14288981e-09 9.76423299e-12] [ 5.87219590e-10 1.14288981e-09 -9.76423299e-12] [-5.87219590e-10 -1.14288981e-09 -9.76423299e-12] [ 5.87219590e-10 -1.14288981e-09 9.76423299e-12] [ 9.76423299e-12 -5.87219590e-10 1.14288981e-09] [-9.76423299e-12 5.87219590e-10 1.14288981e-09] [-9.76423299e-12 -5.87219590e-10 -1.14288981e-09] [ 9.76423299e-12 5.87219590e-10 -1.14288981e-09] [ 1.14288981e-09 9.76423299e-12 -5.87219590e-10] [ 1.14288981e-09 -9.76423299e-12 5.87219590e-10] [-1.14288981e-09 -9.76423299e-12 -5.87219590e-10] [-1.14288981e-09 9.76423299e-12 5.87219590e-10] [-5.87219590e-10 1.14288981e-09 9.76423299e-12] [ 5.87219590e-10 1.14288981e-09 -9.76423299e-12] [-5.87219590e-10 -1.14288981e-09 -9.76423299e-12] [ 5.87219590e-10 -1.14288981e-09 9.76423299e-12] [-1.12642090e-09 -7.16958200e-10 5.35164543e-09] [ 1.12642090e-09 7.16958200e-10 5.35164543e-09] [ 1.12642090e-09 -7.16958200e-10 -5.35164543e-09] [-1.12642090e-09 7.16958200e-10 -5.35164543e-09] [ 5.35164543e-09 -1.12642090e-09 -7.16958200e-10] [ 5.35164543e-09 1.12642090e-09 7.16958200e-10] [-5.35164543e-09 1.12642090e-09 -7.16958200e-10] [-5.35164543e-09 -1.12642090e-09 7.16958200e-10] [-7.16958200e-10 5.35164543e-09 -1.12642090e-09] [ 7.16958200e-10 5.35164543e-09 1.12642090e-09] [-7.16958200e-10 -5.35164543e-09 1.12642090e-09] [ 7.16958200e-10 -5.35164543e-09 -1.12642090e-09] [-1.12642090e-09 -7.16958200e-10 5.35164543e-09] [ 1.12642090e-09 7.16958200e-10 5.35164543e-09] [ 1.12642090e-09 -7.16958200e-10 -5.35164543e-09] [-1.12642090e-09 7.16958200e-10 -5.35164543e-09] [ 5.35164543e-09 -1.12642090e-09 -7.16958200e-10] [ 5.35164543e-09 1.12642090e-09 7.16958200e-10] [-5.35164543e-09 1.12642090e-09 -7.16958200e-10] [-5.35164543e-09 -1.12642090e-09 7.16958200e-10] [-7.16958200e-10 5.35164543e-09 -1.12642090e-09] [ 7.16958200e-10 5.35164543e-09 1.12642090e-09] [-7.16958200e-10 -5.35164543e-09 1.12642090e-09] [ 7.16958200e-10 -5.35164543e-09 -1.12642090e-09]] stress = [-6.81333876e-11 -6.81333876e-11 -6.81333876e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.289746252051657 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0