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 15:05:15 -435.397163 8.350518 BFGS: 1 15:05:15 -449.967252 27.806198 BFGS: 2 15:05:15 -450.967029 7.105193 BFGS: 3 15:05:15 -452.729200 21.462738 BFGS: 4 15:05:15 -457.989095 3.833176 BFGS: 5 15:05:15 -456.408871 19.641552 BFGS: 6 15:05:15 -458.701070 2.890942 BFGS: 7 15:05:15 -458.899198 1.944977 BFGS: 8 15:05:15 -459.009382 1.925924 BFGS: 9 15:05:15 -459.051363 0.333626 BFGS: 10 15:05:15 -459.089158 0.391359 BFGS: 11 15:05:15 -459.157891 0.643515 BFGS: 12 15:05:16 -459.188542 0.468625 BFGS: 13 15:05:16 -459.214460 0.311318 BFGS: 14 15:05:16 -459.229756 0.245714 BFGS: 15 15:05:16 -459.243449 0.345204 BFGS: 16 15:05:16 -459.257442 0.456083 BFGS: 17 15:05:16 -459.285246 0.673416 BFGS: 18 15:05:17 -459.313305 0.758865 BFGS: 19 15:05:17 -459.342161 0.761133 BFGS: 20 15:05:17 -459.370991 0.712239 BFGS: 21 15:05:18 -459.398734 0.636978 BFGS: 22 15:05:18 -459.424756 0.552403 BFGS: 23 15:05:18 -459.448909 0.469605 BFGS: 24 15:05:19 -459.471384 0.394222 BFGS: 25 15:05:19 -459.495693 0.328419 BFGS: 26 15:05:19 -459.516338 0.343361 BFGS: 27 15:05:20 -459.537997 0.255194 BFGS: 28 15:05:20 -459.559137 0.264385 BFGS: 29 15:05:20 -459.580108 0.261821 BFGS: 30 15:05:21 -459.601031 0.240112 BFGS: 31 15:05:21 -459.622709 0.275635 BFGS: 32 15:05:21 -459.645208 0.426077 BFGS: 33 15:05:22 -459.663831 0.514481 BFGS: 34 15:05:22 -459.686098 0.333087 BFGS: 35 15:05:22 -459.701112 0.174593 BFGS: 36 15:05:23 -459.715317 0.248322 BFGS: 37 15:05:23 -459.726674 0.208789 BFGS: 38 15:05:23 -459.740589 0.159459 BFGS: 39 15:05:24 -459.747984 0.097538 BFGS: 40 15:05:24 -459.753951 0.094511 BFGS: 41 15:05:24 -459.757557 0.104312 BFGS: 42 15:05:25 -459.761123 0.114327 BFGS: 43 15:05:25 -459.763062 0.114041 BFGS: 44 15:05:25 -459.764499 0.108244 BFGS: 45 15:05:26 -459.764824 0.103667 BFGS: 46 15:05:26 -459.764885 0.112014 BFGS: 47 15:05:26 -459.764882 0.132251 BFGS: 48 15:05:26 -459.764904 0.183813 BFGS: 49 15:05:27 -459.765010 0.241466 BFGS: 50 15:05:27 -459.765403 0.343888 BFGS: 51 15:05:27 -459.766362 0.464523 BFGS: 52 15:05:27 -459.768367 0.555992 BFGS: 53 15:05:28 -459.771233 0.494292 BFGS: 54 15:05:28 -459.773425 0.221128 BFGS: 55 15:05:28 -459.774035 0.036288 BFGS: 56 15:05:29 -459.774190 0.001788 BFGS: 57 15:05:29 -459.774207 0.000303 BFGS: 58 15:05:29 -459.774207 0.000037 BFGS: 59 15:05:29 -459.774207 0.000003 BFGS: 60 15:05:30 -459.774207 0.000001 BFGS: 61 15:05:30 -459.774207 0.000000 BFGS: 62 15:05:30 -459.774207 0.000000 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