element(s): ['C', 'N'] AFLOW prototype label: A11B4_tP15_111_abcmn_n Parameter names: ['a', 'c/a', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.5402', '1.9769787', '0.75672018', '0.25529038', '0.62795568', '0.23666293', '0.12490625'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'N'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0. 0. 0.5 ] [0. 0.5 0.75672018] [0.25529038 0.25529038 0.62795568] [0.23666293 0.23666293 0.12490625]] spacegroup = 111 cell = [[3.5402, 0, 0], [0, 3.5402, 0], [0, 0, 6.9989]] ========================================= Step Time Energy fmax BFGS: 0 15:33:14 -106.604137 12.165441 BFGS: 1 15:33:14 -110.432102 11.702762 BFGS: 2 15:33:14 -109.469542 7.267585 BFGS: 3 15:33:14 -110.301041 7.745447 BFGS: 4 15:33:14 -111.236187 11.666020 BFGS: 5 15:33:14 -111.206905 7.662805 BFGS: 6 15:33:14 -111.175041 4.474075 BFGS: 7 15:33:14 -111.649760 2.715348 BFGS: 8 15:33:14 -110.950100 10.589533 BFGS: 9 15:33:15 -111.715605 9.447719 BFGS: 10 15:33:15 -111.049020 4.844963 BFGS: 11 15:33:15 -111.422629 4.779135 BFGS: 12 15:33:15 -111.312380 11.973845 BFGS: 13 15:33:15 -111.630288 4.123436 BFGS: 14 15:33:15 -111.728127 3.570550 BFGS: 15 15:33:15 -110.473710 11.287451 BFGS: 16 15:33:15 -111.777841 4.272290 BFGS: 17 15:33:16 -111.592335 4.026465 BFGS: 18 15:33:16 -111.737280 3.491071 BFGS: 19 15:33:16 -110.249517 11.416951 BFGS: 20 15:33:17 -111.744707 8.796111 BFGS: 21 15:33:17 -111.093853 4.495735 BFGS: 22 15:33:17 -111.434997 4.461596 BFGS: 23 15:33:18 -111.075356 10.331800 BFGS: 24 15:33:18 -111.664799 3.882194 BFGS: 25 15:33:19 -111.770482 3.179218 BFGS: 26 15:33:20 -110.645500 11.014916 BFGS: 27 15:33:20 -111.782544 5.814747 BFGS: 28 15:33:20 -111.428226 4.384568 BFGS: 29 15:33:21 -111.655950 3.782713 BFGS: 30 15:33:21 -111.004751 10.441941 BFGS: 31 15:33:22 -111.784420 3.035971 BFGS: 32 15:33:22 -111.812111 1.491492 BFGS: 33 15:33:23 -111.825714 1.101569 BFGS: 34 15:33:23 -111.829026 0.279052 BFGS: 35 15:33:24 -111.831900 0.712518 BFGS: 36 15:33:24 -111.834934 0.937675 BFGS: 37 15:33:25 -111.839526 0.551425 BFGS: 38 15:33:25 -111.841516 0.221155 BFGS: 39 15:33:25 -111.845898 0.475653 BFGS: 40 15:33:26 -111.848953 0.683153 BFGS: 41 15:33:27 -111.838177 0.514716 BFGS: 42 15:33:27 -111.838753 0.154023 BFGS: 43 15:33:28 -111.838795 0.012120 BFGS: 44 15:33:29 -111.838795 0.004905 BFGS: 45 15:33:29 -111.838795 0.000489 BFGS: 46 15:33:30 -111.838795 0.000054 BFGS: 47 15:33:30 -111.838795 0.000019 BFGS: 48 15:33:31 -111.838795 0.000001 BFGS: 49 15:33:31 -111.838795 0.000000 BFGS: 50 15:33:32 -111.838795 0.000000 BFGS: 51 15:33:32 -111.838795 0.000000 BFGS: 52 15:33:33 -111.838795 0.000000 BFGS: 53 15:33:33 -111.838795 0.000000 BFGS: 54 15:33:34 -111.838795 0.000000 Minimization converged after 54 steps. Maximum force component: 3.96281284428848e-09 eV/Angstrom Maximum stress component: 1.0724727019064916e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N'] basis = [[0.00000000e+00 8.91028044e-35 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.63263194e-35 2.16892481e-34 5.00000000e-01] [0.00000000e+00 5.00000000e-01 7.59595869e-01] [5.00000000e-01 2.71115601e-34 2.40404131e-01] [1.93534860e-34 5.00000000e-01 2.40404131e-01] [5.00000000e-01 2.16892481e-34 7.59595869e-01] [2.55922709e-01 2.55922709e-01 6.26813542e-01] [7.44077291e-01 7.44077291e-01 6.26813542e-01] [2.55922709e-01 7.44077291e-01 3.73186458e-01] [7.44077291e-01 2.55922709e-01 3.73186458e-01] [2.32702336e-01 2.32702336e-01 1.29143620e-01] [7.67297664e-01 7.67297664e-01 1.29143620e-01] [2.32702336e-01 7.67297664e-01 8.70856380e-01] [7.67297664e-01 2.32702336e-01 8.70856380e-01]] cellpar = Cell([[3.551861151180129, -9.11764664278986e-35, 5.745366578302819e-37], [-3.6263594040599554e-35, 3.551861151180126, -2.3857034842440617e-18], [2.7496156411755723e-35, -4.707886672369161e-18, 7.226353857871151]]) forces = [[-1.40096220e-30 3.59627749e-65 -2.26614754e-67] [ 3.50240550e-31 -8.99069373e-66 5.66536885e-68] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.50784371e-44 -2.58172713e-27 3.96281284e-09] [ 2.80192440e-30 2.58102664e-27 -3.96281284e-09] [-1.50784371e-44 2.58172713e-27 -3.96281284e-09] [ 1.40096220e-30 -2.58172713e-27 3.96281284e-09] [ 2.20791960e-09 2.20791960e-09 1.86382363e-09] [-2.20791960e-09 -2.20791960e-09 1.86382363e-09] [ 2.20791960e-09 -2.20791960e-09 -1.86382363e-09] [-2.20791960e-09 2.20791960e-09 -1.86382363e-09] [-3.17773561e-10 -3.17773561e-10 3.01861264e-09] [ 3.17773561e-10 3.17773561e-10 3.01861264e-09] [-3.17773561e-10 3.17773561e-10 -3.01861264e-09] [ 3.17773561e-10 -3.17773561e-10 -3.01861264e-09]] stress = [ 5.00943650e-12 5.00943650e-12 1.07247270e-10 -3.65474267e-26 1.67007861e-45 -5.69754677e-61] energy per atom = -7.3525798713715576 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0