element(s): ['C'] AFLOW prototype label: A_oC16_65_mn Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.883', '1.1391972', '0.87542494', '0.15709997', '0.85013575', '0.6807677'] Parameter values for parameter set 1: ['4.9133', '1.1162152', '1.3733336', '0.10134088', '0.12560938', '0.81864012'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.15709997] [0. 0.85013575 0.6807677 ]] spacegroup = 65 cell = [[4.883, 0, 0], [0, 5.5627, 0], [0, 0, 4.2747]] ========================================= Step Time Energy fmax BFGS: 0 19:28:33 -134.598343 1.828403 BFGS: 1 19:28:34 -134.644773 9.140496 BFGS: 2 19:28:34 -134.465906 11.627958 BFGS: 3 19:28:34 -135.870135 4.942865 BFGS: 4 19:28:35 -136.000575 1.215251 BFGS: 5 19:28:35 -136.020616 0.463297 BFGS: 6 19:28:35 -136.032742 1.395237 BFGS: 7 19:28:36 -136.042744 0.379719 BFGS: 8 19:28:36 -136.050175 0.334323 BFGS: 9 19:28:36 -136.056562 0.590131 BFGS: 10 19:28:37 -136.069191 0.875529 BFGS: 11 19:28:37 -136.082257 0.982888 BFGS: 12 19:28:38 -136.095903 0.985072 BFGS: 13 19:28:38 -136.109251 0.906717 BFGS: 14 19:28:39 -136.120710 0.747686 BFGS: 15 19:28:39 -136.130118 0.460488 BFGS: 16 19:28:39 -136.134620 0.265034 BFGS: 17 19:28:40 -136.135892 0.163315 BFGS: 18 19:28:40 -136.140234 0.417895 BFGS: 19 19:28:41 -136.144618 0.571087 BFGS: 20 19:28:41 -136.149287 0.478212 BFGS: 21 19:28:42 -136.151285 0.229442 BFGS: 22 19:28:42 -136.151707 0.036168 BFGS: 23 19:28:42 -136.151727 0.003710 BFGS: 24 19:28:43 -136.151727 0.000463 BFGS: 25 19:28:43 -136.151727 0.000405 BFGS: 26 19:28:44 -136.151727 0.000059 BFGS: 27 19:28:44 -136.151727 0.000012 BFGS: 28 19:28:44 -136.151727 0.000001 BFGS: 29 19:28:45 -136.151727 0.000000 BFGS: 30 19:28:45 -136.151727 0.000000 Minimization converged after 30 steps. Maximum force component: 8.317052519198392e-09 eV/Angstrom Maximum stress component: 4.341892551856817e-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 = [[0.25 0.25 0.1666472 ] [0.75 0.75 0.1666472 ] [0.75 0.25 0.8333528 ] [0.25 0.75 0.8333528 ] [0.75 0.75 0.8333528 ] [0.25 0.25 0.8333528 ] [0.25 0.75 0.1666472 ] [0.75 0.25 0.1666472 ] [1. 0.82705283 0.66821308] [1. 0.17294717 0.66821308] [1. 0.82705283 0.33178692] [1. 0.17294717 0.33178692] [0.5 0.32705283 0.66821308] [0.5 0.67294717 0.66821308] [0.5 0.32705283 0.33178692] [0.5 0.67294717 0.33178692]] cellpar = Cell([[4.907464809431551, 1.8230390792959466e-35, 0.0], [-4.616481876934165e-36, 5.370707029840428, 0.0], [0.0, 0.0, 4.259843825376305]]) forces = [[-2.27610130e-67 2.64796301e-31 -6.26324468e-09] [-9.67826783e-31 5.29592601e-31 -6.26324468e-09] [ 9.67826783e-31 1.05918520e-30 6.26324468e-09] [ 3.41415194e-67 -3.97194451e-31 6.26324468e-09] [-4.83913391e-31 -7.94388902e-31 6.26324468e-09] [ 9.67826783e-31 2.64796301e-31 6.26324468e-09] [ 9.67826783e-31 5.29592601e-31 -6.26324468e-09] [ 9.67826783e-31 5.29592601e-31 -6.26324468e-09] [ 3.98190256e-45 -4.63245230e-09 8.31705252e-09] [-3.98190256e-45 4.63245230e-09 8.31705252e-09] [-4.64556856e-29 -4.63245230e-09 -8.31705252e-09] [-3.98190256e-45 4.63245230e-09 -8.31705252e-09] [ 3.98190256e-45 -4.63245230e-09 8.31705252e-09] [-3.98190256e-45 4.63245230e-09 8.31705252e-09] [ 3.09704571e-29 -4.63245230e-09 -8.31705252e-09] [ 1.54852285e-29 4.63245230e-09 -8.31705252e-09]] stress = [ 3.95477089e-10 -1.92546348e-10 4.34189255e-10 0.00000000e+00 0.00000000e+00 1.19721395e-31] energy per atom = -8.406591482608698 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.10134088] [0. 0.12560938 0.81864012]] spacegroup = 65 cell = [[4.9133, 0, 0], [0, 5.4843, 0], [0, 0, 6.7476]] ========================================= Step Time Energy fmax BFGS: 0 19:29:34 -127.693404 8.252413 BFGS: 1 19:29:34 -128.956369 5.994960 BFGS: 2 19:29:35 -129.536577 3.862466 BFGS: 3 19:29:35 -129.680104 2.491386 BFGS: 4 19:29:35 -129.877462 0.841102 BFGS: 5 19:29:35 -129.908089 0.772781 BFGS: 6 19:29:36 -129.923238 0.669203 BFGS: 7 19:29:36 -129.964679 0.518803 BFGS: 8 19:29:36 -129.997714 0.621222 BFGS: 9 19:29:36 -130.023708 0.548348 BFGS: 10 19:29:36 -130.040947 0.351053 BFGS: 11 19:29:37 -130.047483 0.083360 BFGS: 12 19:29:37 -130.047631 0.077975 BFGS: 13 19:29:37 -130.048046 0.089771 BFGS: 14 19:29:37 -130.048612 0.172977 BFGS: 15 19:29:38 -130.050501 0.344184 BFGS: 16 19:29:38 -130.053217 0.481353 BFGS: 17 19:29:38 -130.056212 0.571088 BFGS: 18 19:29:38 -130.059451 0.636330 BFGS: 19 19:29:39 -130.062875 0.687105 BFGS: 20 19:29:39 -130.066436 0.728458 BFGS: 21 19:29:39 -130.070103 0.763220 BFGS: 22 19:29:39 -130.073855 0.793124 BFGS: 23 19:29:39 -130.077675 0.819299 BFGS: 24 19:29:40 -130.081549 0.842518 BFGS: 25 19:29:40 -130.085470 0.863329 BFGS: 26 19:29:40 -130.089428 0.882129 BFGS: 27 19:29:40 -130.093417 0.899213 BFGS: 28 19:29:41 -130.097433 0.914798 BFGS: 29 19:29:41 -130.101470 0.929044 BFGS: 30 19:29:41 -130.105524 0.942069 BFGS: 31 19:29:41 -130.109591 0.953952 BFGS: 32 19:29:41 -130.113669 0.964744 BFGS: 33 19:29:42 -130.117753 0.974471 BFGS: 34 19:29:42 -130.121842 0.983136 BFGS: 35 19:29:42 -130.125931 0.990724 BFGS: 36 19:29:43 -130.130019 0.997201 BFGS: 37 19:29:43 -130.134103 1.002518 BFGS: 38 19:29:43 -130.138179 1.006610 BFGS: 39 19:29:43 -130.142246 1.009396 BFGS: 40 19:29:44 -130.146300 1.010782 BFGS: 41 19:29:44 -130.150339 1.010657 BFGS: 42 19:29:44 -130.154360 1.008896 BFGS: 43 19:29:45 -130.158360 1.005360 BFGS: 44 19:29:45 -130.162335 0.999889 BFGS: 45 19:29:45 -130.166283 0.992311 BFGS: 46 19:29:45 -130.170199 0.982432 BFGS: 47 19:29:46 -130.174080 0.970038 BFGS: 48 19:29:46 -130.177921 0.954892 BFGS: 49 19:29:46 -130.181718 0.936734 BFGS: 50 19:29:47 -130.185466 0.915274 BFGS: 51 19:29:47 -130.189160 0.890191 BFGS: 52 19:29:47 -130.192792 0.861125 BFGS: 53 19:29:47 -130.196355 0.827676 BFGS: 54 19:29:48 -130.199843 0.789388 BFGS: 55 19:29:48 -130.203245 0.745744 BFGS: 56 19:29:48 -130.206552 0.696151 BFGS: 57 19:29:49 -130.209753 0.639914 BFGS: 58 19:29:49 -130.212835 0.576211 BFGS: 59 19:29:49 -130.215786 0.504040 BFGS: 60 19:29:50 -130.218593 0.422156 BFGS: 61 19:29:50 -130.221249 0.328943 BFGS: 62 19:29:50 -130.223755 0.276415 BFGS: 63 19:29:50 -130.226137 0.240224 BFGS: 64 19:29:51 -130.228484 0.196340 BFGS: 65 19:29:51 -130.231060 0.227891 BFGS: 66 19:29:51 -130.234625 0.457551 BFGS: 67 19:29:52 -130.240259 0.704576 BFGS: 68 19:29:52 -130.247707 0.874869 BFGS: 69 19:29:52 -130.255782 0.953848 BFGS: 70 19:29:52 -130.264412 0.967627 BFGS: 71 19:29:53 -130.273278 0.928524 BFGS: 72 19:29:53 -130.281960 0.843274 BFGS: 73 19:29:53 -130.289974 0.715608 BFGS: 74 19:29:54 -130.296779 0.546065 BFGS: 75 19:29:54 -130.301738 0.328622 BFGS: 76 19:29:54 -130.303820 0.080776 BFGS: 77 19:29:54 -130.304034 0.034572 BFGS: 78 19:29:55 -130.304213 0.015101 BFGS: 79 19:29:55 -130.304223 0.007300 BFGS: 80 19:29:55 -130.304224 0.001151 BFGS: 81 19:29:56 -130.304224 0.000186 BFGS: 82 19:29:56 -130.304224 0.000141 BFGS: 83 19:29:56 -130.304224 0.000018 BFGS: 84 19:29:57 -130.304224 0.000003 BFGS: 85 19:29:57 -130.304224 0.000000 BFGS: 86 19:29:57 -130.304224 0.000000 BFGS: 87 19:29:58 -130.304224 0.000000 Minimization converged after 87 steps. Maximum force component: 8.129618009557539e-09 eV/Angstrom Maximum stress component: 5.441308059228181e-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 = [[2.50000000e-01 2.50000000e-01 1.28326229e-01] [7.50000000e-01 7.50000000e-01 1.28326229e-01] [7.50000000e-01 2.50000000e-01 8.71673771e-01] [2.50000000e-01 7.50000000e-01 8.71673771e-01] [7.50000000e-01 7.50000000e-01 8.71673771e-01] [2.50000000e-01 2.50000000e-01 8.71673771e-01] [2.50000000e-01 7.50000000e-01 1.28326229e-01] [7.50000000e-01 2.50000000e-01 1.28326229e-01] [9.03851199e-17 1.33291251e-01 7.64657354e-01] [9.03851199e-17 8.66708749e-01 7.64657354e-01] [9.03851199e-17 1.33291251e-01 2.35342646e-01] [9.03851199e-17 8.66708749e-01 2.35342646e-01] [5.00000000e-01 6.33291251e-01 7.64657354e-01] [5.00000000e-01 3.66708749e-01 7.64657354e-01] [5.00000000e-01 6.33291251e-01 2.35342646e-01] [5.00000000e-01 3.66708749e-01 2.35342646e-01]] cellpar = Cell([[4.842474768467085, 5.972943216629205e-37, 0.0], [2.8408294300261595e-36, 5.465211170466141, 0.0], [0.0, 0.0, 5.609590673707015]]) forces = [[-1.52801561e-29 8.62258286e-30 -8.12961801e-09] [ 3.24703317e-29 3.23346857e-30 -8.12961801e-09] [-1.91001951e-29 2.04786343e-29 8.12961801e-09] [-7.64007806e-30 1.07782286e-29 8.12961801e-09] [-3.24703317e-29 -1.94008114e-29 8.12961801e-09] [ 1.52801561e-29 -2.15564572e-29 8.12961801e-09] [ 3.43803513e-29 -2.80233943e-29 -8.12961801e-09] [-1.00845867e-65 -1.94008114e-29 -8.12961801e-09] [ 3.82003903e-30 -2.77619223e-09 2.50282878e-09] [ 1.91001951e-30 2.77619223e-09 2.50282878e-09] [-1.44307115e-45 -2.77619223e-09 -2.50282878e-09] [ 2.86502927e-30 2.77619223e-09 -2.50282878e-09] [ 3.82003903e-30 -2.77619223e-09 2.50282878e-09] [ 1.91001951e-30 2.77619223e-09 2.50282878e-09] [-1.44307115e-45 -2.77619223e-09 -2.50282878e-09] [ 2.86502927e-30 2.77619223e-09 -2.50282878e-09]] stress = [ 3.88304150e-10 3.92387075e-10 5.44130806e-10 0.00000000e+00 0.00000000e+00 -1.49037695e-32] energy per atom = -8.041122565493982 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1