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_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_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 16:41:22 -127.575618 14.388970 BFGS: 1 16:41:22 -131.001012 16.706194 BFGS: 2 16:41:23 -132.708392 3.807283 BFGS: 3 16:41:23 -133.793720 4.886679 BFGS: 4 16:41:24 -134.939033 6.816979 BFGS: 5 16:41:25 -134.342372 7.548379 BFGS: 6 16:41:25 -135.352370 1.769366 BFGS: 7 16:41:25 -135.379589 2.563083 BFGS: 8 16:41:26 -135.413918 2.225933 BFGS: 9 16:41:26 -135.431811 0.640754 BFGS: 10 16:41:27 -135.435712 0.910635 BFGS: 11 16:41:27 -135.439041 1.059519 BFGS: 12 16:41:28 -135.445025 1.140313 BFGS: 13 16:41:28 -135.450305 0.831808 BFGS: 14 16:41:28 -135.454813 0.371355 BFGS: 15 16:41:29 -135.456883 0.223182 BFGS: 16 16:41:29 -135.457628 0.243634 BFGS: 17 16:41:29 -135.457821 0.253797 BFGS: 18 16:41:30 -135.457888 0.257329 BFGS: 19 16:41:30 -135.457931 0.261200 BFGS: 20 16:41:30 -135.457964 0.275270 BFGS: 21 16:41:31 -135.458109 0.322035 BFGS: 22 16:41:31 -135.458285 0.350997 BFGS: 23 16:41:32 -135.458443 0.319539 BFGS: 24 16:41:32 -135.458496 0.263483 BFGS: 25 16:41:32 -135.458508 0.257257 BFGS: 26 16:41:33 -135.458511 0.256128 BFGS: 27 16:41:33 -135.458513 0.255055 BFGS: 28 16:41:34 -135.458513 0.255051 BFGS: 29 16:41:34 -135.458513 0.255012 BFGS: 30 16:41:35 -135.458513 0.255028 BFGS: 31 16:41:35 -135.458514 0.255148 BFGS: 32 16:41:35 -135.458516 0.255371 BFGS: 33 16:41:35 -135.458516 0.255557 BFGS: 34 16:41:35 -135.458516 0.255605 BFGS: 35 16:41:36 -135.458516 0.255602 BFGS: 36 16:41:36 -135.458516 0.255595 BFGS: 37 16:41:37 -135.458516 0.255591 BFGS: 38 16:41:37 -135.458516 0.255586 BFGS: 39 16:41:37 -135.458516 0.255585 BFGS: 40 16:41:37 -135.458516 0.255579 BFGS: 41 16:41:37 -135.458516 0.255571 BFGS: 42 16:41:37 -135.458516 0.255557 BFGS: 43 16:41:37 -135.458517 0.255534 BFGS: 44 16:41:38 -135.458517 0.255495 BFGS: 45 16:41:38 -135.458518 0.255426 BFGS: 46 16:41:38 -135.458520 0.255301 BFGS: 47 16:41:39 -135.458527 0.255062 BFGS: 48 16:41:39 -135.458544 0.254582 BFGS: 49 16:41:39 -135.458588 0.253570 BFGS: 50 16:41:39 -135.458700 0.251344 BFGS: 51 16:41:40 -135.458980 0.246309 BFGS: 52 16:41:40 -135.459616 0.234820 BFGS: 53 16:41:40 -135.460802 0.208739 BFGS: 54 16:41:40 -135.462223 0.170684 BFGS: 55 16:41:41 -135.463014 0.102115 BFGS: 56 16:41:41 -135.463183 0.033324 BFGS: 57 16:41:41 -135.463198 0.004033 BFGS: 58 16:41:41 -135.463198 0.000717 BFGS: 59 16:41:42 -135.463198 0.000082 BFGS: 60 16:41:42 -135.463198 0.000003 BFGS: 61 16:41:42 -135.463198 0.000000 BFGS: 62 16:41:42 -135.463198 0.000000 BFGS: 63 16:41:42 -135.463198 0.000000 BFGS: 64 16:41:42 -135.463198 0.000000 Minimization converged after 64 steps. Maximum force component: 6.703669864374518e-10 eV/Angstrom Maximum stress component: 1.9145824117553955e-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 9.13121653e-33] [1.83903680e-01 8.33658681e-01 1.95043754e-33] [6.83903680e-01 6.66341319e-01 0.00000000e+00] [3.16096320e-01 3.33658681e-01 0.00000000e+00] [3.16096320e-01 6.66341319e-01 9.15794735e-33] [6.83903680e-01 3.33658681e-01 1.98047288e-33] [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, 3.032703790110264e-36, 0.0], [-6.889262290307898e-36, 8.887044944586043, 0.0], [0.0, 0.0, 2.562989965635118]]) forces = [[ 5.59841562e-10 -3.95320599e-10 0.00000000e+00] [-5.59841562e-10 3.95320599e-10 0.00000000e+00] [-5.59841562e-10 -3.95320599e-10 0.00000000e+00] [ 5.59841562e-10 3.95320599e-10 0.00000000e+00] [ 5.59841562e-10 -3.95320599e-10 0.00000000e+00] [-5.59841562e-10 3.95320599e-10 0.00000000e+00] [-5.59841562e-10 -3.95320599e-10 0.00000000e+00] [ 5.59841562e-10 3.95320599e-10 1.57956452e-32] [-4.82120810e-10 6.70366986e-10 0.00000000e+00] [ 4.82120810e-10 -6.70366986e-10 5.92336695e-33] [ 4.82120810e-10 6.70366986e-10 -3.15912904e-32] [-4.82120810e-10 -6.70366986e-10 0.00000000e+00] [-4.82120810e-10 6.70366986e-10 0.00000000e+00] [ 4.82120810e-10 -6.70366986e-10 0.00000000e+00] [ 4.82120810e-10 6.70366986e-10 -6.31825808e-32] [-4.82120810e-10 -6.70366986e-10 0.00000000e+00]] stress = [ 1.84735504e-10 1.80527518e-10 1.91458241e-10 0.00000000e+00 0.00000000e+00 -4.60360374e-46] energy per atom = -8.358213863566597 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0