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 17:41:52 -127.575618 14.388970 BFGS: 1 17:41:53 -131.001012 16.706194 BFGS: 2 17:41:54 -132.708392 3.807283 BFGS: 3 17:41:55 -133.793720 4.886679 BFGS: 4 17:41:55 -134.939033 6.816979 BFGS: 5 17:41:56 -134.342372 7.548379 BFGS: 6 17:41:57 -135.352370 1.769366 BFGS: 7 17:41:58 -135.379589 2.563083 BFGS: 8 17:41:58 -135.413918 2.225933 BFGS: 9 17:41:59 -135.431811 0.640754 BFGS: 10 17:41:59 -135.435712 0.910635 BFGS: 11 17:42:00 -135.439041 1.059519 BFGS: 12 17:42:01 -135.445025 1.140313 BFGS: 13 17:42:01 -135.450305 0.831808 BFGS: 14 17:42:02 -135.454813 0.371355 BFGS: 15 17:42:02 -135.456883 0.223182 BFGS: 16 17:42:03 -135.457628 0.243634 BFGS: 17 17:42:03 -135.457821 0.253797 BFGS: 18 17:42:04 -135.457888 0.257329 BFGS: 19 17:42:04 -135.457931 0.261200 BFGS: 20 17:42:05 -135.457964 0.275270 BFGS: 21 17:42:05 -135.458109 0.322035 BFGS: 22 17:42:06 -135.458285 0.350997 BFGS: 23 17:42:06 -135.458443 0.319539 BFGS: 24 17:42:07 -135.458496 0.263483 BFGS: 25 17:42:07 -135.458508 0.257257 BFGS: 26 17:42:08 -135.458511 0.256128 BFGS: 27 17:42:08 -135.458513 0.255055 BFGS: 28 17:42:09 -135.458513 0.255051 BFGS: 29 17:42:09 -135.458513 0.255012 BFGS: 30 17:42:10 -135.458513 0.255028 BFGS: 31 17:42:11 -135.458514 0.255148 BFGS: 32 17:42:11 -135.458516 0.255371 BFGS: 33 17:42:12 -135.458516 0.255557 BFGS: 34 17:42:12 -135.458516 0.255605 BFGS: 35 17:42:13 -135.458516 0.255602 BFGS: 36 17:42:13 -135.458516 0.255595 BFGS: 37 17:42:14 -135.458516 0.255591 BFGS: 38 17:42:15 -135.458516 0.255586 BFGS: 39 17:42:15 -135.458516 0.255585 BFGS: 40 17:42:16 -135.458516 0.255579 BFGS: 41 17:42:17 -135.458516 0.255571 BFGS: 42 17:42:17 -135.458516 0.255557 BFGS: 43 17:42:18 -135.458517 0.255534 BFGS: 44 17:42:19 -135.458517 0.255495 BFGS: 45 17:42:20 -135.458518 0.255426 BFGS: 46 17:42:20 -135.458520 0.255301 BFGS: 47 17:42:21 -135.458527 0.255062 BFGS: 48 17:42:22 -135.458544 0.254582 BFGS: 49 17:42:22 -135.458588 0.253570 BFGS: 50 17:42:23 -135.458700 0.251344 BFGS: 51 17:42:24 -135.458980 0.246310 BFGS: 52 17:42:25 -135.459616 0.234820 BFGS: 53 17:42:25 -135.460802 0.208739 BFGS: 54 17:42:26 -135.462223 0.170684 BFGS: 55 17:42:27 -135.463014 0.102115 BFGS: 56 17:42:27 -135.463183 0.033324 BFGS: 57 17:42:28 -135.463198 0.004033 BFGS: 58 17:42:29 -135.463198 0.000717 BFGS: 59 17:42:30 -135.463198 0.000082 BFGS: 60 17:42:30 -135.463198 0.000003 BFGS: 61 17:42:31 -135.463198 0.000000 BFGS: 62 17:42:32 -135.463198 0.000000 BFGS: 63 17:42:33 -135.463198 0.000000 BFGS: 64 17:42:34 -135.463198 0.000000 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