element(s): ['H', 'Si'] AFLOW prototype label: A8B_tI18_119_efi_a Parameter names: ['a', 'c/a', 'z2', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0438', '1.3733891', '0.55416562', '0.30429834', '0.24154527', '0.12379733'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'Si'] representative atom coordinates = [[0. 0. 0.55416562] [0. 0.5 0.30429834] [0.24154527 0. 0.12379733] [0. 0. 0. ]] spacegroup = 119 cell = [[5.0438, 0, 0], [0, 5.0438, 0], [0, 0, 6.9271]] ========================================= Step Time Energy fmax BFGS: 0 15:58:46 -4.763510 18.362207 BFGS: 1 15:58:46 -11.059199 12.716523 BFGS: 2 15:58:46 -15.275551 8.083172 BFGS: 3 15:58:47 -17.802717 4.407057 BFGS: 4 15:58:47 -19.014268 1.654721 BFGS: 5 15:58:47 -19.265593 0.436432 BFGS: 6 15:58:47 -19.287870 0.076945 BFGS: 7 15:58:47 -19.288627 0.013169 BFGS: 8 15:58:47 -19.288637 0.014453 BFGS: 9 15:58:47 -19.288651 0.015526 BFGS: 10 15:58:47 -19.288697 0.017646 BFGS: 11 15:58:47 -19.288803 0.025583 BFGS: 12 15:58:47 -19.289057 0.043261 BFGS: 13 15:58:47 -19.289552 0.059976 BFGS: 14 15:58:47 -19.290232 0.061661 BFGS: 15 15:58:47 -19.290825 0.042086 BFGS: 16 15:58:47 -19.291098 0.028032 BFGS: 17 15:58:47 -19.291257 0.030412 BFGS: 18 15:58:47 -19.291497 0.039859 BFGS: 19 15:58:47 -19.292007 0.054375 BFGS: 20 15:58:47 -19.292769 0.059286 BFGS: 21 15:58:47 -19.293371 0.041832 BFGS: 22 15:58:47 -19.293651 0.013227 BFGS: 23 15:58:47 -19.293680 0.010155 BFGS: 24 15:58:47 -19.293683 0.009436 BFGS: 25 15:58:47 -19.293685 0.009088 BFGS: 26 15:58:47 -19.293695 0.008279 BFGS: 27 15:58:47 -19.293716 0.007121 BFGS: 28 15:58:47 -19.293772 0.010122 BFGS: 29 15:58:47 -19.293912 0.016221 BFGS: 30 15:58:47 -19.294183 0.022477 BFGS: 31 15:58:47 -19.294485 0.025419 BFGS: 32 15:58:47 -19.294814 0.026209 BFGS: 33 15:58:47 -19.295155 0.025450 BFGS: 34 15:58:47 -19.295492 0.023514 BFGS: 35 15:58:47 -19.295807 0.020661 BFGS: 36 15:58:47 -19.296083 0.017088 BFGS: 37 15:58:47 -19.296309 0.012941 BFGS: 38 15:58:47 -19.296472 0.008324 BFGS: 39 15:58:48 -19.296564 0.003314 BFGS: 40 15:58:48 -19.296580 0.000147 BFGS: 41 15:58:48 -19.296580 0.000175 BFGS: 42 15:58:48 -19.296580 0.000136 BFGS: 43 15:58:48 -19.296580 0.000039 BFGS: 44 15:58:48 -19.296580 0.000003 BFGS: 45 15:58:48 -19.296580 0.000000 BFGS: 46 15:58:48 -19.296580 0.000000 BFGS: 47 15:58:48 -19.296580 0.000000 Minimization converged after 47 steps. Maximum force component: 2.3660661266820162e-09 eV/Angstrom Maximum stress component: 4.126630446877457e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Si', 'Si'] basis = [[0.00000000e+00 9.42182446e-34 5.52956214e-01] [0.00000000e+00 0.00000000e+00 4.47043786e-01] [5.00000000e-01 5.00000000e-01 5.29562139e-02] [5.00000000e-01 5.00000000e-01 9.47043786e-01] [1.85539613e-32 5.00000000e-01 3.02887492e-01] [5.00000000e-01 4.08279060e-33 6.97112508e-01] [5.00000000e-01 2.19842571e-33 8.02887492e-01] [0.00000000e+00 5.00000000e-01 1.97112508e-01] [2.89025811e-01 0.00000000e+00 1.40677497e-01] [7.10974189e-01 0.00000000e+00 1.40677497e-01] [0.00000000e+00 7.10974189e-01 8.59322503e-01] [0.00000000e+00 2.89025811e-01 8.59322503e-01] [7.89025811e-01 5.00000000e-01 6.40677497e-01] [2.10974189e-01 5.00000000e-01 6.40677497e-01] [5.00000000e-01 2.10974189e-01 3.59322503e-01] [5.00000000e-01 7.89025811e-01 3.59322503e-01] [0.00000000e+00 0.00000000e+00 1.99162329e-66] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[4.905877718106704, -1.9218305219229583e-36, -6.2045725829146195e-37], [-4.013850515130656e-36, 4.9058777181067, 1.0239985809253968e-17], [-1.0085721225978744e-35, 1.3169102045559837e-17, 7.151629372264102]]) forces = [[ 2.36209420e-34 -4.00284359e-27 -2.17378935e-09] [-3.06562774e-45 4.00284359e-27 2.17378935e-09] [ 2.36209420e-34 -4.00284359e-27 -2.17378935e-09] [-3.06562774e-45 4.00284359e-27 2.17378935e-09] [-7.55870144e-33 -4.35690451e-27 -2.36606613e-09] [-4.72418840e-34 4.35690451e-27 2.36606613e-09] [-3.77935072e-33 -4.35690451e-27 -2.36606613e-09] [-4.72418840e-34 4.35690451e-27 2.36606613e-09] [ 7.54403731e-11 5.38214256e-30 2.92488563e-12] [-7.54403731e-11 5.38592192e-30 2.92488563e-12] [ 9.44837680e-34 -7.54403731e-11 -2.92488563e-12] [-1.88967536e-33 7.54403731e-11 -2.92488563e-12] [ 7.54403731e-11 5.38214256e-30 2.92488563e-12] [-7.54403731e-11 5.38592192e-30 2.92488563e-12] [ 9.44837680e-34 -7.54403731e-11 -2.92488563e-12] [ 4.72418840e-34 7.54403731e-11 -2.92488563e-12] [-3.42976078e-31 1.34357587e-67 4.33769468e-68] [-1.20939223e-31 4.73767802e-68 1.52954523e-68]] stress = [-6.65844311e-12 -6.65844311e-12 4.12663045e-11 -8.50916075e-28 -1.33062969e-46 6.01171062e-63] energy per atom = -1.0641728237451642 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0