element(s): ['C'] AFLOW prototype label: A_oC16_65_pq Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2547', '2.0610619', '0.59089948', '0.18519352', '0.16660457', '0.18446938', '0.41082374'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.18519352 0.16660457 0. ] [0.18446938 0.41082374 0.5 ]] spacegroup = 65 cell = [[4.2547, 0, 0], [0, 8.7692, 0], [0, 0, 2.5141]] ========================================= Step Time Energy fmax BFGS: 0 16:32:23 -127.575618 14.3890 BFGS: 1 16:32:23 -131.001012 16.7062 BFGS: 2 16:32:23 -132.708392 3.8073 BFGS: 3 16:32:23 -133.793720 4.8867 BFGS: 4 16:32:23 -134.939033 6.8170 BFGS: 5 16:32:24 -134.342372 7.5484 BFGS: 6 16:32:24 -135.352370 1.7694 BFGS: 7 16:32:24 -135.379589 2.5631 BFGS: 8 16:32:24 -135.413918 2.2259 BFGS: 9 16:32:24 -135.431811 0.6408 BFGS: 10 16:32:24 -135.435712 0.9106 BFGS: 11 16:32:24 -135.439041 1.0595 BFGS: 12 16:32:24 -135.445025 1.1403 BFGS: 13 16:32:24 -135.450305 0.8318 BFGS: 14 16:32:24 -135.454813 0.3714 BFGS: 15 16:32:25 -135.456883 0.2232 BFGS: 16 16:32:25 -135.457628 0.2436 BFGS: 17 16:32:25 -135.457821 0.2538 BFGS: 18 16:32:25 -135.457888 0.2573 BFGS: 19 16:32:25 -135.457931 0.2612 BFGS: 20 16:32:25 -135.457964 0.2753 BFGS: 21 16:32:25 -135.458109 0.3220 BFGS: 22 16:32:26 -135.458285 0.3510 BFGS: 23 16:32:26 -135.458443 0.3195 BFGS: 24 16:32:26 -135.458496 0.2635 BFGS: 25 16:32:26 -135.458508 0.2573 BFGS: 26 16:32:26 -135.458511 0.2561 BFGS: 27 16:32:26 -135.458513 0.2551 BFGS: 28 16:32:26 -135.458513 0.2551 BFGS: 29 16:32:26 -135.458513 0.2550 BFGS: 30 16:32:26 -135.458513 0.2550 BFGS: 31 16:32:26 -135.458514 0.2551 BFGS: 32 16:32:26 -135.458516 0.2554 BFGS: 33 16:32:27 -135.458516 0.2556 BFGS: 34 16:32:27 -135.458516 0.2556 BFGS: 35 16:32:27 -135.458516 0.2556 BFGS: 36 16:32:27 -135.458516 0.2556 BFGS: 37 16:32:27 -135.458516 0.2556 BFGS: 38 16:32:27 -135.458516 0.2556 BFGS: 39 16:32:27 -135.458516 0.2556 BFGS: 40 16:32:27 -135.458516 0.2556 BFGS: 41 16:32:27 -135.458516 0.2556 BFGS: 42 16:32:27 -135.458516 0.2556 BFGS: 43 16:32:27 -135.458517 0.2555 BFGS: 44 16:32:28 -135.458517 0.2555 BFGS: 45 16:32:28 -135.458518 0.2554 BFGS: 46 16:32:28 -135.458520 0.2553 BFGS: 47 16:32:28 -135.458527 0.2551 BFGS: 48 16:32:28 -135.458544 0.2546 BFGS: 49 16:32:28 -135.458588 0.2536 BFGS: 50 16:32:28 -135.458700 0.2513 BFGS: 51 16:32:28 -135.458980 0.2463 BFGS: 52 16:32:28 -135.459616 0.2348 BFGS: 53 16:32:28 -135.460802 0.2087 BFGS: 54 16:32:28 -135.462223 0.1707 BFGS: 55 16:32:28 -135.463014 0.1021 BFGS: 56 16:32:29 -135.463183 0.0333 BFGS: 57 16:32:29 -135.463198 0.0040 BFGS: 58 16:32:29 -135.463198 0.0007 BFGS: 59 16:32:29 -135.463198 0.0001 BFGS: 60 16:32:29 -135.463198 0.0000 BFGS: 61 16:32:29 -135.463198 0.0000 BFGS: 62 16:32:29 -135.463198 0.0000 BFGS: 63 16:32:29 -135.463198 0.0000 BFGS: 64 16:32:29 -135.463198 0.0000 Minimization converged after 64 steps. Maximum force component: 6.699866231076609e-10 eV/Angstrom Maximum stress component: 1.9150942152002804e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.83903680e-01 1.66341319e-01 0.00000000e+00] [8.16096320e-01 8.33658681e-01 0.00000000e+00] [8.16096320e-01 1.66341319e-01 7.94548049e-33] [1.83903680e-01 8.33658681e-01 0.00000000e+00] [6.83903680e-01 6.66341319e-01 0.00000000e+00] [3.16096320e-01 3.33658681e-01 0.00000000e+00] [3.16096320e-01 6.66341319e-01 7.93392694e-33] [6.83903680e-01 3.33658681e-01 0.00000000e+00] [1.88773980e-01 4.10307050e-01 5.00000000e-01] [8.11226020e-01 5.89692950e-01 5.00000000e-01] [8.11226020e-01 4.10307050e-01 5.00000000e-01] [1.88773980e-01 5.89692950e-01 5.00000000e-01] [6.88773980e-01 9.10307050e-01 5.00000000e-01] [3.11226020e-01 8.96929496e-02 5.00000000e-01] [3.11226020e-01 9.10307050e-01 5.00000000e-01] [6.88773980e-01 8.96929496e-02 5.00000000e-01]] cellpar = Cell([[4.279309537732763, 3.246561908273797e-36, 0.0], [4.945657366708231e-35, 8.887044944586044, 0.0], [0.0, 0.0, 2.562989965635118]]) forces = [[ 5.59676250e-10 -3.95059400e-10 0.00000000e+00] [-5.59676250e-10 3.95059400e-10 -3.15912904e-32] [-5.59676250e-10 -3.95059400e-10 6.31825808e-32] [ 5.59676250e-10 3.95059400e-10 0.00000000e+00] [ 5.59676250e-10 -3.95059400e-10 0.00000000e+00] [-5.59676250e-10 3.95059400e-10 -1.57956452e-32] [-5.59676250e-10 -3.95059400e-10 6.31825808e-32] [ 5.59676250e-10 3.95059400e-10 0.00000000e+00] [-4.81833960e-10 6.69986623e-10 0.00000000e+00] [ 4.81833960e-10 -6.69986623e-10 0.00000000e+00] [ 4.81833960e-10 6.69986623e-10 0.00000000e+00] [-4.81833960e-10 -6.69986623e-10 0.00000000e+00] [-4.81833960e-10 6.69986623e-10 0.00000000e+00] [ 4.81833960e-10 -6.69986623e-10 0.00000000e+00] [ 4.81833960e-10 6.69986623e-10 0.00000000e+00] [-4.81833960e-10 -6.69986623e-10 0.00000000e+00]] stress = [1.84781062e-10 1.80568443e-10 1.91509422e-10 0.00000000e+00 0.00000000e+00 4.14857887e-32] energy per atom = -8.358213863566608 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0