element(s): ['C', 'O'] AFLOW prototype label: AB2_hR24_167_be_cf Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.452872', '1.238021', '0.090834503', '0.5013467', '0.9033208', '0.33384816', '0.40595566'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.2513467 0. 0.25 ] [0. 0. 0.0908345 ] [0.35561259 0.14175255 0.54770821]] spacegroup = 167 cell = [[10.4529, 0, 0], [-5.22645, 9.0524769432184, 0], [0, 0, 12.9409]] ========================================= Step Time Energy fmax BFGS: 0 13:26:56 -261.641135 68.4988 BFGS: 1 13:26:57 -409.069633 37.3626 BFGS: 2 13:26:58 -418.517316 15.8840 BFGS: 3 13:26:58 -427.921855 15.7022 BFGS: 4 13:26:58 -420.492963 56.3903 BFGS: 5 13:26:58 -424.974026 23.3709 BFGS: 6 13:26:58 -422.660423 15.8815 BFGS: 7 13:26:58 -430.644738 6.9482 BFGS: 8 13:26:58 -429.888501 14.1536 BFGS: 9 13:26:58 -431.357243 1.2455 BFGS: 10 13:26:58 -431.367481 0.0804 BFGS: 11 13:26:59 -431.367613 0.0182 BFGS: 12 13:26:59 -431.367671 0.0246 BFGS: 13 13:26:59 -431.368166 0.1629 BFGS: 14 13:26:59 -431.369034 0.3077 BFGS: 15 13:26:59 -431.371130 0.4831 BFGS: 16 13:26:59 -431.373861 0.4843 BFGS: 17 13:26:59 -431.374686 0.1746 BFGS: 18 13:26:59 -431.374893 0.0707 BFGS: 19 13:26:59 -431.375037 0.0394 BFGS: 20 13:26:59 -431.375083 0.0355 BFGS: 21 13:26:59 -431.375214 0.0595 BFGS: 22 13:26:59 -431.375510 0.1199 BFGS: 23 13:26:59 -431.376209 0.2116 BFGS: 24 13:27:00 -431.377586 0.3066 BFGS: 25 13:27:00 -431.379184 0.3033 BFGS: 26 13:27:00 -431.380618 0.2024 BFGS: 27 13:27:00 -431.381350 0.0396 BFGS: 28 13:27:00 -431.381426 0.0140 BFGS: 29 13:27:00 -431.381480 0.0151 BFGS: 30 13:27:00 -431.381536 0.0281 BFGS: 31 13:27:00 -431.381696 0.0559 BFGS: 32 13:27:00 -431.382045 0.0924 BFGS: 33 13:27:00 -431.382854 0.1405 BFGS: 34 13:27:00 -431.383726 0.1709 BFGS: 35 13:27:00 -431.384652 0.1897 BFGS: 36 13:27:01 -431.385642 0.2015 BFGS: 37 13:27:01 -431.386693 0.2078 BFGS: 38 13:27:01 -431.387793 0.2091 BFGS: 39 13:27:01 -431.388928 0.2052 BFGS: 40 13:27:01 -431.390076 0.1958 BFGS: 41 13:27:01 -431.391205 0.1797 BFGS: 42 13:27:01 -431.392264 0.1563 BFGS: 43 13:27:01 -431.393187 0.1254 BFGS: 44 13:27:01 -431.393907 0.0892 BFGS: 45 13:27:01 -431.394385 0.0521 BFGS: 46 13:27:02 -431.394641 0.0203 BFGS: 47 13:27:02 -431.394731 0.0083 BFGS: 48 13:27:02 -431.394735 0.0043 BFGS: 49 13:27:02 -431.394736 0.0021 BFGS: 50 13:27:02 -431.394738 0.0014 BFGS: 51 13:27:02 -431.394738 0.0016 BFGS: 52 13:27:03 -431.394740 0.0020 BFGS: 53 13:27:03 -431.394741 0.0030 BFGS: 54 13:27:03 -431.394745 0.0058 BFGS: 55 13:27:03 -431.394753 0.0102 BFGS: 56 13:27:03 -431.394770 0.0173 BFGS: 57 13:27:03 -431.394806 0.0277 BFGS: 58 13:27:04 -431.394880 0.0407 BFGS: 59 13:27:04 -431.394959 0.0452 BFGS: 60 13:27:04 -431.395037 0.0428 BFGS: 61 13:27:04 -431.395108 0.0361 BFGS: 62 13:27:04 -431.395163 0.0265 BFGS: 63 13:27:05 -431.395192 0.0123 BFGS: 64 13:27:05 -431.395193 0.0013 BFGS: 65 13:27:05 -431.395193 0.0005 BFGS: 66 13:27:05 -431.395193 0.0002 BFGS: 67 13:27:05 -431.395193 0.0001 BFGS: 68 13:27:06 -431.395193 0.0000 BFGS: 69 13:27:06 -431.395193 0.0000 BFGS: 70 13:27:06 -431.395193 0.0000 BFGS: 71 13:27:06 -431.395193 0.0000 BFGS: 72 13:27:06 -431.395193 0.0000 Minimization converged after 72 steps. Maximum force component: 2.3110821679181587e-09 eV/Angstrom Maximum stress component: 2.6470867455994796e-11 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.00000000e+00 1.00000000e+00 5.00000000e-01] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01] [2.47893361e-01 0.00000000e+00 2.50000000e-01] [6.31181221e-17 2.47893361e-01 2.50000000e-01] [7.52106639e-01 7.52106639e-01 2.50000000e-01] [9.14560028e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 5.81226695e-01 5.83333333e-01] [4.18773305e-01 8.54399721e-02 5.83333333e-01] [5.81226695e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.14560028e-01 9.16666667e-01] [8.54399721e-02 4.18773305e-01 9.16666667e-01] [7.52106639e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 7.52106639e-01 7.50000000e-01] [2.47893361e-01 2.47893361e-01 7.50000000e-01] [4.18773305e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 8.54399721e-02 8.33333333e-02] [9.14560028e-01 5.81226695e-01 8.33333333e-02] [8.54399721e-02 6.66666667e-01 4.16666667e-01] [3.33333333e-01 4.18773305e-01 4.16666667e-01] [5.81226695e-01 9.14560028e-01 4.16666667e-01] [0.00000000e+00 0.00000000e+00 9.45857995e-02] [1.00000000e+00 1.00000000e+00 4.05414201e-01] [6.66666667e-01 3.33333333e-01 4.27919133e-01] [6.66666667e-01 3.33333333e-01 7.38747534e-01] [3.33333333e-01 6.66666667e-01 7.61252466e-01] [3.33333333e-01 6.66666667e-01 7.20808672e-02] [1.00000000e+00 1.00000000e+00 9.05414201e-01] [1.07267724e-17 0.00000000e+00 5.94585799e-01] [6.66666667e-01 3.33333333e-01 2.38747534e-01] [6.66666667e-01 3.33333333e-01 9.27919133e-01] [3.33333333e-01 6.66666667e-01 5.72080867e-01] [3.33333333e-01 6.66666667e-01 2.61252466e-01] [3.56135253e-01 1.48104405e-01 5.45637092e-01] [8.51895595e-01 2.08030848e-01 5.45637092e-01] [7.91969152e-01 6.43864747e-01 5.45637092e-01] [1.48104405e-01 3.56135253e-01 9.54362908e-01] [2.08030848e-01 8.51895595e-01 9.54362908e-01] [6.43864747e-01 7.91969152e-01 9.54362908e-01] [2.28019198e-02 4.81437739e-01 8.78970426e-01] [5.18562261e-01 5.41364181e-01 8.78970426e-01] [4.58635819e-01 9.77198080e-01 8.78970426e-01] [8.14771072e-01 6.89468586e-01 2.87696241e-01] [8.74697514e-01 1.85228928e-01 2.87696241e-01] [3.10531414e-01 1.25302486e-01 2.87696241e-01] [6.89468586e-01 8.14771072e-01 2.12303759e-01] [1.85228928e-01 8.74697514e-01 2.12303759e-01] [1.25302486e-01 3.10531414e-01 2.12303759e-01] [4.81437739e-01 2.28019198e-02 6.21029574e-01] [5.41364181e-01 5.18562261e-01 6.21029574e-01] [9.77198080e-01 4.58635819e-01 6.21029574e-01] [6.43864747e-01 8.51895595e-01 4.54362908e-01] [1.48104405e-01 7.91969152e-01 4.54362908e-01] [2.08030848e-01 3.56135253e-01 4.54362908e-01] [8.51895595e-01 6.43864747e-01 4.56370924e-02] [7.91969152e-01 1.48104405e-01 4.56370924e-02] [3.56135253e-01 2.08030848e-01 4.56370924e-02] [3.10531414e-01 1.85228928e-01 7.87696241e-01] [8.14771072e-01 1.25302486e-01 7.87696241e-01] [8.74697514e-01 6.89468586e-01 7.87696241e-01] [5.18562261e-01 9.77198080e-01 3.78970426e-01] [4.58635819e-01 4.81437739e-01 3.78970426e-01] [2.28019198e-02 5.41364181e-01 3.78970426e-01] [9.77198080e-01 5.18562261e-01 1.21029574e-01] [4.81437739e-01 4.58635819e-01 1.21029574e-01] [5.41364181e-01 2.28019198e-02 1.21029574e-01] [1.85228928e-01 3.10531414e-01 7.12303759e-01] [1.25302486e-01 8.14771072e-01 7.12303759e-01] [6.89468586e-01 8.74697514e-01 7.12303759e-01]] cellpar = Cell([[10.55376479663354, 1.1357238492678103e-17, 2.5642759949563834e-17], [-5.27688239831677, 9.139828419450565, 3.9349544005903066e-17], [3.159190693617918e-17, 1.867807277234263e-15, 13.20166029124327]]) forces = [[-1.44539105e-31 5.00698147e-32 -1.29599850e-28] [-1.73446926e-31 2.00279259e-31 7.40570573e-29] [ 1.44539105e-31 -5.00698147e-32 -4.62856608e-29] [-2.68703228e-46 1.00139629e-31 -1.11085586e-28] [-1.44539105e-31 5.00698147e-32 -1.29599850e-28] [-1.73446926e-31 2.00279259e-31 7.40570573e-29] [-1.57117285e-11 1.36906585e-28 -1.96609358e-29] [ 7.85586426e-12 -1.36067560e-11 -1.14123723e-28] [ 7.85586426e-12 1.36067560e-11 -1.43294563e-29] [-1.57117285e-11 8.56350949e-29 1.65481708e-28] [ 7.85586426e-12 -1.36067560e-11 -1.14123723e-28] [ 7.85586426e-12 1.36067560e-11 5.97276011e-29] [-1.57117285e-11 8.56350949e-29 -9.37179931e-29] [ 7.85586426e-12 -1.36067560e-11 -4.00666653e-29] [ 7.85586426e-12 1.36067560e-11 2.26990724e-29] [ 1.57117285e-11 1.69078856e-29 -8.21675181e-29] [-7.85586426e-12 1.36067560e-11 3.08095331e-29] [-7.85586426e-12 -1.36067560e-11 -6.20418841e-29] [ 1.57117285e-11 -2.90721056e-28 4.74323323e-29] [-7.85586426e-12 1.36067560e-11 7.70951940e-29] [-7.85586426e-12 -1.36067560e-11 -1.15270394e-28] [ 1.57117285e-11 1.69078856e-29 -1.00681782e-28] [-7.85586426e-12 1.36067560e-11 3.08095331e-29] [-7.85586426e-12 -1.36067560e-11 -4.12133367e-29] [ 5.53031908e-27 3.26978349e-25 2.31108217e-09] [-5.53036244e-27 -3.26978324e-25 -2.31108217e-09] [ 5.53035521e-27 3.26978299e-25 2.31108217e-09] [-5.53032089e-27 -3.26978361e-25 -2.31108217e-09] [ 5.53030463e-27 3.26978374e-25 2.31108217e-09] [-5.53034076e-27 -3.26978311e-25 -2.31108217e-09] [-5.53034799e-27 -3.26978299e-25 -2.31108217e-09] [ 5.53039135e-27 3.26978324e-25 2.31108217e-09] [-5.53030463e-27 -3.26978299e-25 -2.31108217e-09] [ 5.53036244e-27 3.26978424e-25 2.31108217e-09] [-5.53036244e-27 -3.26978274e-25 -2.31108217e-09] [ 5.53042026e-27 3.26978324e-25 2.31108217e-09] [ 1.47220170e-10 -1.08265068e-10 9.00527470e-11] [ 2.01502140e-11 1.81628941e-10 9.00527470e-11] [-1.67370384e-10 -7.33638731e-11 9.00527470e-11] [-1.67370384e-10 7.33638731e-11 -9.00527470e-11] [ 1.47220170e-10 1.08265068e-10 -9.00527470e-11] [ 2.01502140e-11 -1.81628941e-10 -9.00527470e-11] [ 1.47220170e-10 -1.08265068e-10 9.00527470e-11] [ 2.01502140e-11 1.81628941e-10 9.00527470e-11] [-1.67370384e-10 -7.33638731e-11 9.00527470e-11] [-1.67370384e-10 7.33638731e-11 -9.00527470e-11] [ 1.47220170e-10 1.08265068e-10 -9.00527470e-11] [ 2.01502140e-11 -1.81628941e-10 -9.00527470e-11] [ 1.47220170e-10 -1.08265068e-10 9.00527470e-11] [ 2.01502140e-11 1.81628941e-10 9.00527470e-11] [-1.67370384e-10 -7.33638731e-11 9.00527470e-11] [-1.67370384e-10 7.33638731e-11 -9.00527470e-11] [ 1.47220170e-10 1.08265068e-10 -9.00527470e-11] [ 2.01502140e-11 -1.81628941e-10 -9.00527470e-11] [-1.47220170e-10 1.08265068e-10 -9.00527470e-11] [-2.01502140e-11 -1.81628941e-10 -9.00527470e-11] [ 1.67370384e-10 7.33638731e-11 -9.00527470e-11] [ 1.67370384e-10 -7.33638731e-11 9.00527470e-11] [-1.47220170e-10 -1.08265068e-10 9.00527470e-11] [-2.01502140e-11 1.81628941e-10 9.00527470e-11] [-1.47220170e-10 1.08265068e-10 -9.00527470e-11] [-2.01502140e-11 -1.81628941e-10 -9.00527470e-11] [ 1.67370384e-10 7.33638731e-11 -9.00527470e-11] [ 1.67370384e-10 -7.33638731e-11 9.00527470e-11] [-1.47220170e-10 -1.08265068e-10 9.00527470e-11] [-2.01502140e-11 1.81628941e-10 9.00527470e-11] [-1.47220170e-10 1.08265068e-10 -9.00527470e-11] [-2.01502140e-11 -1.81628941e-10 -9.00527470e-11] [ 1.67370384e-10 7.33638731e-11 -9.00527470e-11] [ 1.67370384e-10 -7.33638731e-11 9.00527470e-11] [-1.47220170e-10 -1.08265068e-10 9.00527470e-11] [-2.01502140e-11 1.81628941e-10 9.00527470e-11]] stress = [ 1.97449818e-12 1.97449818e-12 -2.64708675e-11 -9.67995337e-27 -3.24917968e-27 2.69326921e-28] energy per atom = -5.884133505938263 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0