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 16:39:55 -134.598343 1.828403 BFGS: 1 16:39:56 -134.644773 9.140496 BFGS: 2 16:39:56 -134.465906 11.627958 BFGS: 3 16:39:56 -135.870135 4.942865 BFGS: 4 16:39:56 -136.000575 1.215251 BFGS: 5 16:39:56 -136.020616 0.463297 BFGS: 6 16:39:56 -136.032742 1.395237 BFGS: 7 16:39:56 -136.042744 0.379719 BFGS: 8 16:39:56 -136.050175 0.334323 BFGS: 9 16:39:56 -136.056562 0.590131 BFGS: 10 16:39:56 -136.069191 0.875529 BFGS: 11 16:39:56 -136.082257 0.982888 BFGS: 12 16:39:57 -136.095903 0.985072 BFGS: 13 16:39:57 -136.109251 0.906717 BFGS: 14 16:39:57 -136.120710 0.747686 BFGS: 15 16:39:57 -136.130118 0.460488 BFGS: 16 16:39:57 -136.134620 0.265034 BFGS: 17 16:39:57 -136.135892 0.163315 BFGS: 18 16:39:57 -136.140234 0.417895 BFGS: 19 16:39:58 -136.144618 0.571087 BFGS: 20 16:39:58 -136.149287 0.478212 BFGS: 21 16:39:58 -136.151285 0.229442 BFGS: 22 16:39:58 -136.151707 0.036168 BFGS: 23 16:39:58 -136.151727 0.003710 BFGS: 24 16:39:58 -136.151727 0.000463 BFGS: 25 16:39:59 -136.151727 0.000405 BFGS: 26 16:39:59 -136.151727 0.000059 BFGS: 27 16:39:59 -136.151727 0.000012 BFGS: 28 16:39:59 -136.151727 0.000001 BFGS: 29 16:39:59 -136.151727 0.000000 BFGS: 30 16:40:00 -136.151727 0.000000 Minimization converged after 30 steps. Maximum force component: 8.318215438457949e-09 eV/Angstrom Maximum stress component: 4.343802327833928e-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([[4.907464809431553, 1.2922176260739933e-36, 0.0], [-2.213059409371714e-35, 5.37070702984043, 0.0], [0.0, 0.0, 4.259843825376305]]) forces = [[ 9.67826783e-31 -2.11837040e-30 -6.26441841e-09] [-2.11712109e-30 1.85357410e-30 -6.26441841e-09] [-3.87130713e-30 1.85357410e-30 6.26441841e-09] [ 9.67826783e-31 -2.64796301e-30 6.26441841e-09] [-3.87130713e-30 3.97194451e-31 6.26441841e-09] [-9.67826783e-31 -2.38316671e-30 6.26441841e-09] [ 1.93565357e-30 -3.17755561e-30 -6.26441841e-09] [-1.45174017e-30 4.63393526e-30 -6.26441841e-09] [-9.67826783e-31 -4.63312826e-09 8.31821544e-09] [ 1.93565357e-30 4.63312826e-09 8.31821544e-09] [-1.93565357e-30 -4.63312826e-09 -8.31821544e-09] [-9.67826783e-31 4.63312826e-09 -8.31821544e-09] [ 4.83913391e-31 -4.63312826e-09 8.31821544e-09] [ 3.87130713e-30 4.63312826e-09 8.31821544e-09] [ 1.90913190e-44 -4.63312826e-09 -8.31821544e-09] [-1.90913190e-44 4.63312826e-09 -8.31821544e-09]] stress = [ 3.95677534e-10 -1.92523529e-10 4.34380233e-10 0.00000000e+00 0.00000000e+00 -5.98606975e-32] energy per atom = -8.40659148260869 =============================================== ==== 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 16:40:08 -127.693404 8.252413 BFGS: 1 16:40:08 -128.956369 5.994960 BFGS: 2 16:40:08 -129.536577 3.862466 BFGS: 3 16:40:08 -129.680104 2.491386 BFGS: 4 16:40:08 -129.877462 0.841102 BFGS: 5 16:40:09 -129.908089 0.772781 BFGS: 6 16:40:09 -129.923238 0.669203 BFGS: 7 16:40:09 -129.964679 0.518803 BFGS: 8 16:40:09 -129.997714 0.621222 BFGS: 9 16:40:09 -130.023708 0.548348 BFGS: 10 16:40:09 -130.040947 0.351053 BFGS: 11 16:40:10 -130.047483 0.083360 BFGS: 12 16:40:10 -130.047631 0.077975 BFGS: 13 16:40:10 -130.048046 0.089771 BFGS: 14 16:40:10 -130.048612 0.172977 BFGS: 15 16:40:10 -130.050501 0.344184 BFGS: 16 16:40:11 -130.053217 0.481353 BFGS: 17 16:40:11 -130.056212 0.571088 BFGS: 18 16:40:11 -130.059451 0.636330 BFGS: 19 16:40:11 -130.062875 0.687105 BFGS: 20 16:40:11 -130.066436 0.728458 BFGS: 21 16:40:11 -130.070103 0.763220 BFGS: 22 16:40:11 -130.073855 0.793124 BFGS: 23 16:40:11 -130.077675 0.819299 BFGS: 24 16:40:11 -130.081549 0.842518 BFGS: 25 16:40:11 -130.085470 0.863329 BFGS: 26 16:40:11 -130.089428 0.882129 BFGS: 27 16:40:12 -130.093417 0.899213 BFGS: 28 16:40:12 -130.097433 0.914798 BFGS: 29 16:40:12 -130.101470 0.929044 BFGS: 30 16:40:13 -130.105524 0.942069 BFGS: 31 16:40:13 -130.109591 0.953952 BFGS: 32 16:40:13 -130.113669 0.964744 BFGS: 33 16:40:14 -130.117753 0.974471 BFGS: 34 16:40:14 -130.121842 0.983136 BFGS: 35 16:40:14 -130.125931 0.990724 BFGS: 36 16:40:15 -130.130019 0.997201 BFGS: 37 16:40:15 -130.134103 1.002518 BFGS: 38 16:40:15 -130.138179 1.006610 BFGS: 39 16:40:15 -130.142246 1.009396 BFGS: 40 16:40:16 -130.146300 1.010782 BFGS: 41 16:40:16 -130.150339 1.010657 BFGS: 42 16:40:16 -130.154360 1.008896 BFGS: 43 16:40:16 -130.158360 1.005360 BFGS: 44 16:40:16 -130.162335 0.999889 BFGS: 45 16:40:16 -130.166283 0.992311 BFGS: 46 16:40:17 -130.170199 0.982432 BFGS: 47 16:40:17 -130.174080 0.970038 BFGS: 48 16:40:17 -130.177921 0.954892 BFGS: 49 16:40:17 -130.181718 0.936734 BFGS: 50 16:40:17 -130.185466 0.915274 BFGS: 51 16:40:17 -130.189160 0.890191 BFGS: 52 16:40:17 -130.192792 0.861125 BFGS: 53 16:40:17 -130.196355 0.827676 BFGS: 54 16:40:17 -130.199843 0.789388 BFGS: 55 16:40:17 -130.203245 0.745744 BFGS: 56 16:40:17 -130.206552 0.696151 BFGS: 57 16:40:17 -130.209753 0.639914 BFGS: 58 16:40:17 -130.212835 0.576211 BFGS: 59 16:40:17 -130.215786 0.504040 BFGS: 60 16:40:18 -130.218593 0.422156 BFGS: 61 16:40:18 -130.221249 0.328943 BFGS: 62 16:40:18 -130.223755 0.276415 BFGS: 63 16:40:18 -130.226137 0.240224 BFGS: 64 16:40:18 -130.228484 0.196340 BFGS: 65 16:40:18 -130.231060 0.227891 BFGS: 66 16:40:18 -130.234625 0.457551 BFGS: 67 16:40:18 -130.240259 0.704576 BFGS: 68 16:40:18 -130.247707 0.874869 BFGS: 69 16:40:18 -130.255782 0.953848 BFGS: 70 16:40:18 -130.264412 0.967627 BFGS: 71 16:40:18 -130.273278 0.928524 BFGS: 72 16:40:18 -130.281960 0.843274 BFGS: 73 16:40:18 -130.289974 0.715608 BFGS: 74 16:40:18 -130.296779 0.546065 BFGS: 75 16:40:18 -130.301738 0.328622 BFGS: 76 16:40:19 -130.303820 0.080776 BFGS: 77 16:40:19 -130.304034 0.034572 BFGS: 78 16:40:19 -130.304213 0.015101 BFGS: 79 16:40:19 -130.304223 0.007300 BFGS: 80 16:40:20 -130.304224 0.001151 BFGS: 81 16:40:20 -130.304224 0.000186 BFGS: 82 16:40:20 -130.304224 0.000141 BFGS: 83 16:40:20 -130.304224 0.000018 BFGS: 84 16:40:21 -130.304224 0.000003 BFGS: 85 16:40:21 -130.304224 0.000000 BFGS: 86 16:40:21 -130.304224 0.000000 BFGS: 87 16:40:21 -130.304224 0.000000 Minimization converged after 87 steps. Maximum force component: 8.129562011418252e-09 eV/Angstrom Maximum stress component: 5.441189493902125e-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([[4.842474768467084, 6.148094596668707e-37, 0.0], [-1.0870087617581103e-35, 5.465211170466141, 0.0], [0.0, 0.0, 5.609590673707017]]) forces = [[ 1.91001951e-30 2.15564572e-30 -8.12956201e-09] [-3.34253415e-30 -4.04183572e-30 -8.12956201e-09] [ 3.34253415e-30 -3.50292429e-30 8.12956201e-09] [-7.64007806e-30 3.23346857e-30 8.12956201e-09] [-4.77504879e-30 -3.77238000e-30 8.12956201e-09] [ 1.91001951e-30 2.15564572e-30 8.12956201e-09] [-7.64007806e-30 4.31129143e-30 -8.12956201e-09] [-3.82003903e-30 -9.43095001e-30 -8.12956201e-09] [-9.55009757e-31 -2.77620306e-09 2.50268787e-09] [ 9.55009757e-31 2.77620306e-09 2.50268787e-09] [ 5.52175745e-45 -2.77620306e-09 -2.50268787e-09] [-5.52175745e-45 2.77620306e-09 -2.50268787e-09] [-9.55009757e-31 -2.77620306e-09 2.50268787e-09] [-5.52175745e-45 2.77620306e-09 2.50268787e-09] [-4.77504879e-31 -2.77620306e-09 -2.50268787e-09] [ 8.35633538e-31 2.77620306e-09 -2.50268787e-09]] stress = [3.88287091e-10 3.92377690e-10 5.44118949e-10 0.00000000e+00 0.00000000e+00 3.72594237e-33] energy per atom = -8.041122565493971 =============================================== 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