element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI72_230_g_d Parameter names: ['a', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.224', '0.71763534'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.125 0.71763534 0.53236466] [0.375 0. 0.25 ]] spacegroup = 230 cell = [[10.224, 0, 0], [0, 10.224, 0], [0, 0, 10.224]] ========================================= Step Time Energy fmax BFGS: 0 18:13:45 -472.519136 0.582370 BFGS: 1 18:13:46 -472.774028 0.574227 BFGS: 2 18:13:48 -473.715397 0.474629 BFGS: 3 18:13:50 -473.904794 0.397350 BFGS: 4 18:13:52 -473.913994 0.395227 BFGS: 5 18:13:54 -473.981998 0.382637 BFGS: 6 18:13:55 -474.050052 0.408620 BFGS: 7 18:13:55 -474.114604 0.399614 BFGS: 8 18:13:57 -474.176766 0.390365 BFGS: 9 18:13:58 -474.236301 0.381006 BFGS: 10 18:13:59 -474.292956 0.371666 BFGS: 11 18:14:00 -474.346454 0.362460 BFGS: 12 18:14:02 -474.396504 0.353500 BFGS: 13 18:14:03 -474.442825 0.345032 BFGS: 14 18:14:05 -474.486881 0.299528 BFGS: 15 18:14:07 -474.517638 0.298090 BFGS: 16 18:14:09 -474.552252 0.290667 BFGS: 17 18:14:11 -474.589317 0.279945 BFGS: 18 18:14:13 -474.627686 0.267062 BFGS: 19 18:14:15 -474.666479 0.252643 BFGS: 20 18:14:17 -474.704995 0.237087 BFGS: 21 18:14:19 -474.742677 0.220678 BFGS: 22 18:14:20 -474.779811 0.239719 BFGS: 23 18:14:22 -474.812716 0.224262 BFGS: 24 18:14:24 -474.844686 0.208266 BFGS: 25 18:14:26 -474.875804 0.191642 BFGS: 26 18:14:29 -474.906130 0.174328 BFGS: 27 18:14:31 -474.935692 0.156267 BFGS: 28 18:14:33 -474.964479 0.137395 BFGS: 29 18:14:35 -474.992432 0.117644 BFGS: 30 18:14:38 -475.019431 0.096932 BFGS: 31 18:14:41 -475.045284 0.075162 BFGS: 32 18:14:43 -475.069709 0.056666 BFGS: 33 18:14:45 -475.092309 0.039621 BFGS: 34 18:14:48 -475.112571 0.019663 BFGS: 35 18:14:50 -475.118454 0.012284 BFGS: 36 18:14:53 -475.119258 0.011069 BFGS: 37 18:14:55 -475.121577 0.010075 BFGS: 38 18:14:57 -475.123377 0.011433 BFGS: 39 18:15:00 -475.124559 0.010428 BFGS: 40 18:15:01 -475.123118 0.005800 BFGS: 41 18:15:02 -475.120693 0.001848 BFGS: 42 18:15:04 -475.119760 0.000304 BFGS: 43 18:15:05 -475.119669 0.000018 BFGS: 44 18:15:06 -475.119674 0.000001 BFGS: 45 18:15:07 -475.119675 0.000000 BFGS: 46 18:15:08 -475.119675 0.000000 Minimization converged after 46 steps. Maximum force component: 2.952571815506858e-10 eV/Angstrom Maximum stress component: 5.304056041917123e-12 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 = [[1.25000000e-01 7.14994423e-01 5.35005577e-01] [3.75000000e-01 2.85005577e-01 3.50055775e-02] [8.75000000e-01 2.14994423e-01 9.64994423e-01] [6.25000000e-01 7.85005577e-01 4.64994423e-01] [5.35005577e-01 1.25000000e-01 7.14994423e-01] [3.50055775e-02 3.75000000e-01 2.85005577e-01] [9.64994423e-01 8.75000000e-01 2.14994423e-01] [4.64994423e-01 6.25000000e-01 7.85005577e-01] [7.14994423e-01 5.35005577e-01 1.25000000e-01] [2.85005577e-01 3.50055775e-02 3.75000000e-01] [2.14994423e-01 9.64994423e-01 8.75000000e-01] [7.85005577e-01 4.64994423e-01 6.25000000e-01] [4.64994423e-01 3.75000000e-01 7.14994423e-01] [3.50055775e-02 6.25000000e-01 2.14994423e-01] [9.64994423e-01 1.25000000e-01 2.85005577e-01] [5.35005577e-01 8.75000000e-01 7.85005577e-01] [8.75000000e-01 7.85005577e-01 5.35005577e-01] [1.25000000e-01 2.85005577e-01 9.64994423e-01] [6.25000000e-01 2.14994423e-01 3.50055775e-02] [3.75000000e-01 7.14994423e-01 4.64994423e-01] [2.85005577e-01 9.64994423e-01 1.25000000e-01] [7.85005577e-01 5.35005577e-01 8.75000000e-01] [7.14994423e-01 4.64994423e-01 3.75000000e-01] [2.14994423e-01 3.50055775e-02 6.25000000e-01] [8.75000000e-01 2.85005577e-01 4.64994423e-01] [6.25000000e-01 7.14994423e-01 9.64994423e-01] [1.25000000e-01 7.85005577e-01 3.50055775e-02] [3.75000000e-01 2.14994423e-01 5.35005577e-01] [4.64994423e-01 8.75000000e-01 2.85005577e-01] [9.64994423e-01 6.25000000e-01 7.14994423e-01] [3.50055775e-02 1.25000000e-01 7.85005577e-01] [5.35005577e-01 3.75000000e-01 2.14994423e-01] [2.85005577e-01 4.64994423e-01 8.75000000e-01] [7.14994423e-01 9.64994423e-01 6.25000000e-01] [7.85005577e-01 3.50055775e-02 1.25000000e-01] [2.14994423e-01 5.35005577e-01 3.75000000e-01] [3.75000000e-01 7.85005577e-01 9.64994423e-01] [1.25000000e-01 2.14994423e-01 4.64994423e-01] [6.25000000e-01 2.85005577e-01 5.35005577e-01] [8.75000000e-01 7.14994423e-01 3.50055775e-02] [9.64994423e-01 3.75000000e-01 7.85005577e-01] [4.64994423e-01 1.25000000e-01 2.14994423e-01] [5.35005577e-01 6.25000000e-01 2.85005577e-01] [3.50055775e-02 8.75000000e-01 7.14994423e-01] [7.85005577e-01 9.64994423e-01 3.75000000e-01] [2.14994423e-01 4.64994423e-01 1.25000000e-01] [2.85005577e-01 5.35005577e-01 6.25000000e-01] [7.14994423e-01 3.50055775e-02 8.75000000e-01] [3.75000000e-01 1.00000000e+00 2.50000000e-01] [1.25000000e-01 1.00000000e+00 7.50000000e-01] [6.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.75000000e-01 8.68719112e-17] [7.50000000e-01 1.25000000e-01 8.68719112e-17] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [1.00000000e+00 2.50000000e-01 3.75000000e-01] [1.00000000e+00 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01] [7.50000000e-01 6.25000000e-01 1.73743822e-16] [7.50000000e-01 3.75000000e-01 5.00000000e-01] [2.50000000e-01 8.75000000e-01 1.73743822e-16] [2.50000000e-01 1.25000000e-01 5.00000000e-01] [1.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 1.00000000e+00 2.50000000e-01] [3.75000000e-01 5.00000000e-01 7.50000000e-01] [6.25000000e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 2.50000000e-01 8.75000000e-01] [5.00000000e-01 2.50000000e-01 1.25000000e-01] [1.00000000e+00 7.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 3.75000000e-01]] cellpar = Cell([[10.00049608376442, -1.5864414436367849e-32, -5.851072296977629e-34], [-1.889513540048407e-32, 10.00049608376442, -2.8541373878125488e-18], [2.0401888487330867e-33, -2.854137387812552e-18, 10.00049608376442]]) forces = [[ 8.21770874e-32 -2.95257182e-10 2.95257182e-10] [-1.97225010e-30 2.95257182e-10 2.95257182e-10] [ 1.80789592e-30 -2.95257182e-10 -2.95257182e-10] [-1.80789592e-30 2.95257182e-10 -2.95257182e-10] [ 2.95257182e-10 8.45949841e-29 -2.95257182e-10] [ 2.95257182e-10 -8.96488750e-29 2.95257182e-10] [-2.95257182e-10 8.09791923e-29 -2.95257182e-10] [-2.95257182e-10 -8.75533593e-29 2.95257182e-10] [-2.95257182e-10 2.95257182e-10 -8.36088591e-29] [ 2.95257182e-10 2.95257182e-10 -9.18265678e-29] [-2.95257182e-10 -2.95257182e-10 8.08148381e-29] [ 2.95257182e-10 -2.95257182e-10 8.22940257e-29] [-2.95257182e-10 8.42391509e-29 -2.95257182e-10] [ 2.95257182e-10 8.45128070e-29 -2.95257182e-10] [-2.95257182e-10 -8.65672342e-29 2.95257182e-10] [ 2.95257182e-10 -8.18009632e-29 2.95257182e-10] [-7.39593787e-31 2.95257182e-10 2.95257182e-10] [-5.75239612e-31 2.95257182e-10 -2.95257182e-10] [-4.93062525e-31 -2.95257182e-10 2.95257182e-10] [ 1.31483340e-30 -2.95257182e-10 -2.95257182e-10] [ 2.95257182e-10 -2.95257182e-10 8.21296715e-29] [ 2.95257182e-10 2.95257182e-10 -8.46771612e-29] [-2.95257182e-10 -2.95257182e-10 8.18009632e-29] [-2.95257182e-10 2.95257182e-10 -8.36088591e-29] [ 2.62966680e-30 2.95257182e-10 -2.95257182e-10] [-2.95837515e-30 -2.95257182e-10 -2.95257182e-10] [-3.28708350e-31 2.95257182e-10 2.95257182e-10] [-6.57416699e-31 -2.95257182e-10 2.95257182e-10] [-2.95257182e-10 -8.68959426e-29 2.95257182e-10] [-2.95257182e-10 8.83751301e-29 -2.95257182e-10] [ 2.95257182e-10 -8.47593383e-29 2.95257182e-10] [ 2.95257182e-10 9.03473802e-29 -2.95257182e-10] [ 2.95257182e-10 -2.95257182e-10 8.01574214e-29] [-2.95257182e-10 -2.95257182e-10 8.53345779e-29] [ 2.95257182e-10 2.95257182e-10 -8.16366090e-29] [-2.95257182e-10 2.95257182e-10 -8.09791923e-29] [-4.10885437e-31 2.95257182e-10 -2.95257182e-10] [ 8.21770874e-31 -2.95257182e-10 -2.95257182e-10] [ 2.62966680e-30 2.95257182e-10 2.95257182e-10] [-1.56136466e-30 -2.95257182e-10 2.95257182e-10] [-2.95257182e-10 -8.03217756e-29 2.95257182e-10] [-2.95257182e-10 8.62385259e-29 -2.95257182e-10] [ 2.95257182e-10 -7.86782338e-29 2.95257182e-10] [ 2.95257182e-10 9.13335053e-29 -2.95257182e-10] [ 2.95257182e-10 -2.95257182e-10 8.08148381e-29] [-2.95257182e-10 -2.95257182e-10 8.88681927e-29] [ 2.95257182e-10 2.95257182e-10 -8.80464218e-29] [-2.95257182e-10 2.95257182e-10 -9.21552762e-29] [ 2.46531262e-31 -1.47918757e-30 1.64354175e-31] [ 6.77960971e-31 -6.08110447e-30 1.73554467e-48] [-1.31502068e-65 2.46531262e-31 2.21878136e-30] [ 3.69796893e-30 2.42422408e-30 1.64354175e-31] [ 1.27566583e-63 -6.57416699e-31 1.64354175e-31] [-6.57416699e-31 6.57416699e-31 -3.57470330e-30] [ 1.97225010e-30 3.69796893e-30 -1.05539878e-48] [ 2.05442719e-31 1.45864330e-30 4.76627107e-30] [-4.93062525e-31 3.28708350e-31 2.58857825e-30] [-3.78014602e-30 6.57416699e-31 9.86125049e-31] [ 4.93062525e-31 6.57416699e-31 3.28708350e-30] [ 4.43756272e-30 -1.80789592e-30 1.64354175e-30] [-1.39701049e-30 -4.93062525e-31 -6.57416699e-31] [ 5.42368777e-30 -3.86232311e-30 6.57416699e-31] [ 4.60191690e-30 -2.30095845e-30 1.80789592e-30] [ 2.95837515e-30 -6.57416699e-31 2.46531262e-30] [ 1.15047922e-30 -1.64354175e-31 2.95837515e-30] [-5.25933360e-30 1.64354175e-31 4.89980884e-30] [-1.00666932e-30 1.06830214e-30 3.32817204e-30] [-4.02667728e-30 -8.21770874e-31 1.31483340e-30] [-1.06830214e-30 4.60191690e-30 -2.13660427e-30] [-1.64354175e-30 1.56136466e-30 -6.57416699e-31] [ 8.21770874e-31 4.10885437e-30 -2.13660427e-30] [ 4.93062525e-31 1.27374486e-30 -3.61579185e-30]] stress = [5.30405604e-12 5.30405604e-12 5.30405604e-12 1.02708841e-28 1.05171019e-32 1.25713191e-49] energy per atom = -6.502871270024055 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0