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 12:09:30 -106.604137 12.165441 BFGS: 1 12:09:30 -110.432102 11.702762 BFGS: 2 12:09:31 -109.469542 7.267585 BFGS: 3 12:09:32 -110.301041 7.745447 BFGS: 4 12:09:32 -111.236187 11.666020 BFGS: 5 12:09:33 -111.206905 7.662805 BFGS: 6 12:09:34 -111.175041 4.474075 BFGS: 7 12:09:35 -111.649760 2.715348 BFGS: 8 12:09:35 -110.950100 10.589534 BFGS: 9 12:09:36 -111.715605 9.447718 BFGS: 10 12:09:37 -111.049020 4.844963 BFGS: 11 12:09:38 -111.422629 4.779135 BFGS: 12 12:09:39 -111.312380 11.973845 BFGS: 13 12:09:40 -111.630288 4.123436 BFGS: 14 12:09:41 -111.728127 3.570550 BFGS: 15 12:09:41 -110.473710 11.287451 BFGS: 16 12:09:42 -111.777841 4.272291 BFGS: 17 12:09:43 -111.592335 4.026465 BFGS: 18 12:09:43 -111.737280 3.491072 BFGS: 19 12:09:44 -110.249516 11.416951 BFGS: 20 12:09:45 -111.744707 8.796110 BFGS: 21 12:09:45 -111.093853 4.495735 BFGS: 22 12:09:46 -111.434997 4.461596 BFGS: 23 12:09:47 -111.075356 10.331801 BFGS: 24 12:09:47 -111.664799 3.882194 BFGS: 25 12:09:48 -111.770482 3.179218 BFGS: 26 12:09:49 -110.645500 11.014916 BFGS: 27 12:09:50 -111.782544 5.814746 BFGS: 28 12:09:50 -111.428227 4.384568 BFGS: 29 12:09:51 -111.655950 3.782712 BFGS: 30 12:09:52 -111.004751 10.441941 BFGS: 31 12:09:53 -111.784420 3.035970 BFGS: 32 12:09:54 -111.812111 1.491498 BFGS: 33 12:09:55 -111.825714 1.101571 BFGS: 34 12:09:56 -111.829026 0.279053 BFGS: 35 12:09:57 -111.831900 0.712517 BFGS: 36 12:09:57 -111.834934 0.937675 BFGS: 37 12:09:58 -111.839526 0.551426 BFGS: 38 12:09:59 -111.841516 0.221156 BFGS: 39 12:10:00 -111.845898 0.475652 BFGS: 40 12:10:01 -111.848953 0.683153 BFGS: 41 12:10:02 -111.838177 0.514717 BFGS: 42 12:10:03 -111.838753 0.154024 BFGS: 43 12:10:04 -111.838795 0.012120 BFGS: 44 12:10:05 -111.838795 0.004905 BFGS: 45 12:10:06 -111.838795 0.000489 BFGS: 46 12:10:07 -111.838795 0.000054 BFGS: 47 12:10:08 -111.838795 0.000019 BFGS: 48 12:10:09 -111.838795 0.000001 BFGS: 49 12:10:10 -111.838795 0.000000 BFGS: 50 12:10:10 -111.838795 0.000000 BFGS: 51 12:10:11 -111.838795 0.000000 BFGS: 52 12:10:12 -111.838795 0.000000 BFGS: 53 12:10:13 -111.838795 0.000000 BFGS: 54 12:10:13 -111.838795 0.000000 BFGS: 55 12:10:14 -111.838795 0.000000 BFGS: 56 12:10:15 -111.838795 0.000000 BFGS: 57 12:10:16 -111.838795 0.000000 Minimization converged after 57 steps. Maximum force component: 3.31780100239964e-09 eV/Angstrom Maximum stress component: 1.1589928224835757e-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 0.00000000e+00 3.07973251e-68] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 4.33784962e-34 5.00000000e-01] [2.14762422e-34 5.00000000e-01 7.59595869e-01] [5.00000000e-01 5.42231203e-35 2.40404131e-01] [2.22285609e-34 5.00000000e-01 2.40404131e-01] [5.00000000e-01 1.51824737e-33 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([[3.5518611511555873, -1.3156135651468348e-34, -5.32821308633364e-38], [1.1085638815556182e-34, 3.5518611511555864, -2.604714633235852e-18], [-1.021608186675317e-36, -5.061061858623517e-18, 7.226353857939042]]) forces = [[ 1.75120275e-30 -6.48647567e-65 -2.62701187e-68] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.09312838e-65 3.50240550e-31 -2.56844693e-49] [ 7.00481101e-31 -2.32085900e-27 3.31780100e-09] [ 4.69046041e-46 2.32366093e-27 -3.31780100e-09] [-1.05072165e-30 2.32225997e-27 -3.31780100e-09] [-4.69046041e-46 -2.32366093e-27 3.31780100e-09] [ 2.98332603e-09 2.98332603e-09 6.21079193e-10] [-2.98332603e-09 -2.98332603e-09 6.21079193e-10] [ 2.98332603e-09 -2.98332603e-09 -6.21079193e-10] [-2.98332603e-09 2.98332603e-09 -6.21079193e-10] [-5.62598924e-10 -5.62598924e-10 1.50031437e-09] [ 5.62598924e-10 5.62598924e-10 1.50031437e-09] [-5.62598924e-10 5.62598924e-10 -1.50031437e-09] [ 5.62598924e-10 -5.62598924e-10 -1.50031437e-09]] stress = [ 2.26397610e-12 2.26397610e-12 1.15899282e-10 8.29619504e-27 -6.75022142e-47 -8.57747272e-63] energy per atom = -7.3525798713706765 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0