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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== 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 16:29:54 -134.598343 1.8284 BFGS: 1 16:29:54 -134.644773 9.1405 BFGS: 2 16:29:54 -134.465906 11.6280 BFGS: 3 16:29:54 -135.870135 4.9429 BFGS: 4 16:29:54 -136.000575 1.2153 BFGS: 5 16:29:54 -136.020616 0.4633 BFGS: 6 16:29:54 -136.032742 1.3952 BFGS: 7 16:29:54 -136.042744 0.3797 BFGS: 8 16:29:54 -136.050175 0.3343 BFGS: 9 16:29:54 -136.056562 0.5901 BFGS: 10 16:29:54 -136.069191 0.8755 BFGS: 11 16:29:55 -136.082257 0.9829 BFGS: 12 16:29:55 -136.095903 0.9851 BFGS: 13 16:29:55 -136.109251 0.9067 BFGS: 14 16:29:55 -136.120710 0.7477 BFGS: 15 16:29:55 -136.130118 0.4605 BFGS: 16 16:29:55 -136.134620 0.2650 BFGS: 17 16:29:55 -136.135892 0.1633 BFGS: 18 16:29:55 -136.140234 0.4179 BFGS: 19 16:29:55 -136.144618 0.5711 BFGS: 20 16:29:55 -136.149287 0.4782 BFGS: 21 16:29:55 -136.151285 0.2294 BFGS: 22 16:29:55 -136.151707 0.0362 BFGS: 23 16:29:55 -136.151727 0.0037 BFGS: 24 16:29:55 -136.151727 0.0005 BFGS: 25 16:29:56 -136.151727 0.0004 BFGS: 26 16:29:56 -136.151727 0.0001 BFGS: 27 16:29:56 -136.151727 0.0000 BFGS: 28 16:29:56 -136.151727 0.0000 BFGS: 29 16:29:56 -136.151727 0.0000 BFGS: 30 16:29:56 -136.151727 0.0000 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 16:30:01 -127.693404 8.2524 BFGS: 1 16:30:01 -128.956369 5.9950 BFGS: 2 16:30:01 -129.536577 3.8625 BFGS: 3 16:30:01 -129.680104 2.4914 BFGS: 4 16:30:01 -129.877462 0.8411 BFGS: 5 16:30:01 -129.908089 0.7728 BFGS: 6 16:30:01 -129.923238 0.6692 BFGS: 7 16:30:01 -129.964679 0.5188 BFGS: 8 16:30:01 -129.997714 0.6212 BFGS: 9 16:30:01 -130.023708 0.5483 BFGS: 10 16:30:01 -130.040947 0.3511 BFGS: 11 16:30:01 -130.047483 0.0834 BFGS: 12 16:30:01 -130.047631 0.0780 BFGS: 13 16:30:01 -130.048046 0.0898 BFGS: 14 16:30:02 -130.048612 0.1730 BFGS: 15 16:30:02 -130.050501 0.3442 BFGS: 16 16:30:02 -130.053217 0.4814 BFGS: 17 16:30:02 -130.056212 0.5711 BFGS: 18 16:30:02 -130.059451 0.6363 BFGS: 19 16:30:02 -130.062875 0.6871 BFGS: 20 16:30:02 -130.066436 0.7285 BFGS: 21 16:30:02 -130.070103 0.7632 BFGS: 22 16:30:02 -130.073855 0.7931 BFGS: 23 16:30:02 -130.077675 0.8193 BFGS: 24 16:30:02 -130.081549 0.8425 BFGS: 25 16:30:02 -130.085470 0.8633 BFGS: 26 16:30:02 -130.089428 0.8821 BFGS: 27 16:30:02 -130.093417 0.8992 BFGS: 28 16:30:02 -130.097433 0.9148 BFGS: 29 16:30:02 -130.101470 0.9290 BFGS: 30 16:30:02 -130.105524 0.9421 BFGS: 31 16:30:02 -130.109591 0.9540 BFGS: 32 16:30:02 -130.113669 0.9647 BFGS: 33 16:30:03 -130.117753 0.9745 BFGS: 34 16:30:03 -130.121842 0.9831 BFGS: 35 16:30:03 -130.125931 0.9907 BFGS: 36 16:30:03 -130.130019 0.9972 BFGS: 37 16:30:03 -130.134103 1.0025 BFGS: 38 16:30:03 -130.138179 1.0066 BFGS: 39 16:30:03 -130.142246 1.0094 BFGS: 40 16:30:03 -130.146300 1.0108 BFGS: 41 16:30:03 -130.150339 1.0107 BFGS: 42 16:30:03 -130.154360 1.0089 BFGS: 43 16:30:03 -130.158360 1.0054 BFGS: 44 16:30:03 -130.162335 0.9999 BFGS: 45 16:30:03 -130.166283 0.9923 BFGS: 46 16:30:03 -130.170199 0.9824 BFGS: 47 16:30:04 -130.174080 0.9700 BFGS: 48 16:30:04 -130.177921 0.9549 BFGS: 49 16:30:04 -130.181718 0.9367 BFGS: 50 16:30:04 -130.185466 0.9153 BFGS: 51 16:30:04 -130.189160 0.8902 BFGS: 52 16:30:04 -130.192792 0.8611 BFGS: 53 16:30:04 -130.196355 0.8277 BFGS: 54 16:30:04 -130.199843 0.7894 BFGS: 55 16:30:04 -130.203245 0.7457 BFGS: 56 16:30:04 -130.206552 0.6962 BFGS: 57 16:30:04 -130.209753 0.6399 BFGS: 58 16:30:04 -130.212835 0.5762 BFGS: 59 16:30:04 -130.215786 0.5040 BFGS: 60 16:30:04 -130.218593 0.4222 BFGS: 61 16:30:04 -130.221249 0.3289 BFGS: 62 16:30:04 -130.223755 0.2764 BFGS: 63 16:30:04 -130.226137 0.2402 BFGS: 64 16:30:04 -130.228484 0.1963 BFGS: 65 16:30:04 -130.231060 0.2279 BFGS: 66 16:30:04 -130.234625 0.4576 BFGS: 67 16:30:04 -130.240259 0.7046 BFGS: 68 16:30:04 -130.247707 0.8749 BFGS: 69 16:30:04 -130.255782 0.9538 BFGS: 70 16:30:04 -130.264412 0.9676 BFGS: 71 16:30:05 -130.273278 0.9285 BFGS: 72 16:30:05 -130.281960 0.8433 BFGS: 73 16:30:05 -130.289974 0.7156 BFGS: 74 16:30:05 -130.296779 0.5461 BFGS: 75 16:30:05 -130.301738 0.3286 BFGS: 76 16:30:05 -130.303820 0.0808 BFGS: 77 16:30:05 -130.304034 0.0346 BFGS: 78 16:30:05 -130.304213 0.0151 BFGS: 79 16:30:05 -130.304223 0.0073 BFGS: 80 16:30:05 -130.304224 0.0012 BFGS: 81 16:30:05 -130.304224 0.0002 BFGS: 82 16:30:05 -130.304224 0.0001 BFGS: 83 16:30:05 -130.304224 0.0000 BFGS: 84 16:30:05 -130.304224 0.0000 BFGS: 85 16:30:05 -130.304224 0.0000 BFGS: 86 16:30:05 -130.304224 0.0000 BFGS: 87 16:30:05 -130.304224 0.0000 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