element(s): ['C'] AFLOW prototype label: A_hP12_194_e2f Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5213', '4.9308293', '0.18686753', '0.52076763', '0.6450971'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.18686753] [0.33333333 0.66666667 0.52076763] [0.33333333 0.66666667 0.6450971 ]] spacegroup = 194 cell = [[2.5213, 0, 0], [-1.26065, 2.1835098505617, 0], [0, 0, 12.4321]] ========================================= Step Time Energy fmax BFGS: 0 17:47:39 -97.511716 14.195230 BFGS: 1 17:47:39 -99.626732 14.273773 BFGS: 2 17:47:40 -101.611989 15.034453 BFGS: 3 17:47:40 -103.186123 3.802890 BFGS: 4 17:47:40 -101.692786 11.024265 BFGS: 5 17:47:41 -102.950427 3.762513 BFGS: 6 17:47:41 -102.625515 5.639756 BFGS: 7 17:47:42 -103.167211 5.030033 BFGS: 8 17:47:42 -102.396600 8.376826 BFGS: 9 17:47:42 -103.147358 2.768946 BFGS: 10 17:47:43 -102.543575 5.731110 BFGS: 11 17:47:43 -103.173127 3.985757 BFGS: 12 17:47:44 -102.638978 4.506895 BFGS: 13 17:47:44 -103.205344 3.132061 BFGS: 14 17:47:44 -102.629886 5.439408 BFGS: 15 17:47:45 -103.128318 2.816947 BFGS: 16 17:47:45 -102.676711 3.599543 BFGS: 17 17:47:45 -103.274430 2.725393 BFGS: 18 17:47:46 -102.617971 5.370123 BFGS: 19 17:47:46 -103.089598 2.663484 BFGS: 20 17:47:46 -102.734437 3.121023 BFGS: 21 17:47:47 -103.321910 2.330554 BFGS: 22 17:47:47 -102.599097 5.261930 BFGS: 23 17:47:47 -103.081015 2.712950 BFGS: 24 17:47:47 -102.745439 3.060202 BFGS: 25 17:47:48 -103.325898 2.307394 BFGS: 26 17:47:48 -102.616742 4.871924 BFGS: 27 17:47:48 -103.063058 2.663895 BFGS: 28 17:47:49 -102.769440 2.981910 BFGS: 29 17:47:49 -103.342901 1.975632 BFGS: 30 17:47:49 -102.607589 4.601507 BFGS: 31 17:47:50 -103.067845 2.723787 BFGS: 32 17:47:50 -102.764487 2.966363 BFGS: 33 17:47:50 -103.330533 2.222487 BFGS: 34 17:47:50 -102.633114 4.145316 BFGS: 35 17:47:51 -103.039610 2.583634 BFGS: 36 17:47:51 -102.803244 2.870228 BFGS: 37 17:47:51 -103.360537 1.382346 BFGS: 38 17:47:51 -102.842099 2.061392 BFGS: 39 17:47:52 -103.146145 2.749624 BFGS: 40 17:47:52 -102.693188 3.921431 BFGS: 41 17:47:52 -103.211087 2.714027 BFGS: 42 17:47:52 -102.751303 3.219753 BFGS: 43 17:47:53 -103.060591 2.327214 BFGS: 44 17:47:53 -102.827662 2.973247 BFGS: 45 17:47:53 -103.318888 2.230952 BFGS: 46 17:47:53 -102.729002 2.355997 BFGS: 47 17:47:54 -103.016725 2.165373 BFGS: 48 17:47:54 -102.903217 3.152023 BFGS: 49 17:47:54 -103.362482 1.611246 BFGS: 50 17:47:54 -103.151031 2.834780 BFGS: 51 17:47:55 -103.367619 1.550440 BFGS: 52 17:47:55 -103.330913 2.392423 BFGS: 53 17:47:55 -103.377719 0.443075 BFGS: 54 17:47:55 -103.378759 0.256828 BFGS: 55 17:47:55 -103.379380 0.085869 BFGS: 56 17:47:56 -103.379441 0.075697 BFGS: 57 17:47:56 -103.379471 0.057943 BFGS: 58 17:47:56 -103.379530 0.087213 BFGS: 59 17:47:56 -103.379601 0.099964 BFGS: 60 17:47:57 -103.379659 0.074774 BFGS: 61 17:47:57 -103.379684 0.041305 BFGS: 62 17:47:57 -103.379696 0.046048 BFGS: 63 17:47:57 -103.379711 0.047127 BFGS: 64 17:47:58 -103.379732 0.047781 BFGS: 65 17:47:58 -103.379750 0.030030 BFGS: 66 17:47:58 -103.379756 0.010602 BFGS: 67 17:47:58 -103.379757 0.001442 BFGS: 68 17:47:58 -103.379757 0.000153 BFGS: 69 17:47:59 -103.379757 0.000028 BFGS: 70 17:47:59 -103.379757 0.000006 BFGS: 71 17:47:59 -103.379757 0.000001 BFGS: 72 17:47:59 -103.379757 0.000000 BFGS: 73 17:47:59 -103.379757 0.000000 BFGS: 74 17:48:00 -103.379757 0.000000 Minimization converged after 74 steps. Maximum force component: 3.994309390198331e-09 eV/Angstrom Maximum stress component: 5.169119420555032e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.08458885e-33 0.00000000e+00 1.87599735e-01] [0.00000000e+00 2.74707789e-33 6.87599735e-01] [0.00000000e+00 2.21190447e-33 8.12400265e-01] [5.21740524e-33 0.00000000e+00 3.12400265e-01] [3.33333333e-01 6.66666667e-01 5.20895704e-01] [6.66666667e-01 3.33333333e-01 2.08957042e-02] [6.66666667e-01 3.33333333e-01 4.79104296e-01] [3.33333333e-01 6.66666667e-01 9.79104296e-01] [3.33333333e-01 6.66666667e-01 6.45739908e-01] [6.66666667e-01 3.33333333e-01 1.45739908e-01] [6.66666667e-01 3.33333333e-01 3.54260092e-01] [3.33333333e-01 6.66666667e-01 8.54260092e-01]] cellpar = Cell([[2.557117882403102, 5.6118831117967435e-18, -1.453594119550587e-34], [-1.278558941201551, 2.2145290466325553, -2.9068689731102054e-34], [-7.559964636325155e-34, -1.9821178843012797e-33, 12.555056181367991]]) forces = [[-4.62277367e-31 5.09528655e-31 1.02987502e-09] [ 1.26075645e-31 2.18369424e-31 1.02987502e-09] [-5.04302582e-31 1.62589460e-43 -1.02987502e-09] [ 5.46327797e-31 -3.63949039e-31 -1.02987502e-09] [-5.46327797e-31 3.63949039e-31 1.26067637e-09] [ 1.09265559e-30 -1.45579616e-31 1.26067637e-09] [ 5.46327797e-31 -3.63949039e-31 -1.26067637e-09] [-1.09265559e-30 1.45579616e-31 -1.26067637e-09] [ 2.52151291e-31 -7.27898078e-31 3.99430939e-09] [ 2.10126076e-31 -7.27898078e-32 3.99430939e-09] [ 2.10126076e-32 5.45923559e-31 -3.99430939e-09] [ 4.20252152e-31 1.45579616e-31 -3.99430939e-09]] stress = [-4.70275243e-10 -4.70275243e-10 -5.16911942e-10 5.91097480e-34 -3.07143296e-33 -3.15095902e-27] energy per atom = -8.50674372622482 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0