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_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_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 16:48:16 -97.511716 14.195230 BFGS: 1 16:48:16 -99.626732 14.273773 BFGS: 2 16:48:16 -101.611989 15.034453 BFGS: 3 16:48:16 -103.186123 3.802890 BFGS: 4 16:48:16 -101.692786 11.024265 BFGS: 5 16:48:16 -102.950427 3.762513 BFGS: 6 16:48:16 -102.625515 5.639756 BFGS: 7 16:48:16 -103.167211 5.030033 BFGS: 8 16:48:17 -102.396600 8.376826 BFGS: 9 16:48:17 -103.147358 2.768946 BFGS: 10 16:48:17 -102.543575 5.731110 BFGS: 11 16:48:17 -103.173127 3.985757 BFGS: 12 16:48:17 -102.638978 4.506895 BFGS: 13 16:48:17 -103.205344 3.132061 BFGS: 14 16:48:17 -102.629886 5.439408 BFGS: 15 16:48:17 -103.128318 2.816947 BFGS: 16 16:48:17 -102.676711 3.599543 BFGS: 17 16:48:17 -103.274430 2.725393 BFGS: 18 16:48:18 -102.617971 5.370123 BFGS: 19 16:48:18 -103.089598 2.663484 BFGS: 20 16:48:18 -102.734437 3.121023 BFGS: 21 16:48:18 -103.321910 2.330554 BFGS: 22 16:48:18 -102.599097 5.261930 BFGS: 23 16:48:18 -103.081015 2.712950 BFGS: 24 16:48:18 -102.745439 3.060202 BFGS: 25 16:48:18 -103.325898 2.307394 BFGS: 26 16:48:18 -102.616742 4.871924 BFGS: 27 16:48:18 -103.063058 2.663895 BFGS: 28 16:48:19 -102.769440 2.981910 BFGS: 29 16:48:19 -103.342901 1.975632 BFGS: 30 16:48:19 -102.607589 4.601507 BFGS: 31 16:48:19 -103.067845 2.723787 BFGS: 32 16:48:19 -102.764487 2.966363 BFGS: 33 16:48:19 -103.330533 2.222487 BFGS: 34 16:48:19 -102.633114 4.145316 BFGS: 35 16:48:19 -103.039610 2.583634 BFGS: 36 16:48:19 -102.803244 2.870228 BFGS: 37 16:48:19 -103.360537 1.382346 BFGS: 38 16:48:20 -102.842099 2.061392 BFGS: 39 16:48:20 -103.146145 2.749624 BFGS: 40 16:48:20 -102.693188 3.921431 BFGS: 41 16:48:20 -103.211087 2.714027 BFGS: 42 16:48:20 -102.751303 3.219753 BFGS: 43 16:48:20 -103.060591 2.327214 BFGS: 44 16:48:20 -102.827662 2.973247 BFGS: 45 16:48:20 -103.318888 2.230952 BFGS: 46 16:48:20 -102.729002 2.355997 BFGS: 47 16:48:20 -103.016725 2.165373 BFGS: 48 16:48:21 -102.903217 3.152023 BFGS: 49 16:48:21 -103.362482 1.611246 BFGS: 50 16:48:21 -103.151031 2.834780 BFGS: 51 16:48:21 -103.367619 1.550440 BFGS: 52 16:48:21 -103.330913 2.392423 BFGS: 53 16:48:21 -103.377719 0.443075 BFGS: 54 16:48:21 -103.378759 0.256828 BFGS: 55 16:48:21 -103.379380 0.085869 BFGS: 56 16:48:21 -103.379441 0.075697 BFGS: 57 16:48:21 -103.379471 0.057943 BFGS: 58 16:48:22 -103.379530 0.087213 BFGS: 59 16:48:22 -103.379601 0.099964 BFGS: 60 16:48:22 -103.379659 0.074774 BFGS: 61 16:48:22 -103.379684 0.041305 BFGS: 62 16:48:22 -103.379696 0.046048 BFGS: 63 16:48:22 -103.379711 0.047127 BFGS: 64 16:48:22 -103.379732 0.047781 BFGS: 65 16:48:22 -103.379750 0.030030 BFGS: 66 16:48:22 -103.379756 0.010602 BFGS: 67 16:48:22 -103.379757 0.001442 BFGS: 68 16:48:23 -103.379757 0.000153 BFGS: 69 16:48:23 -103.379757 0.000028 BFGS: 70 16:48:23 -103.379757 0.000006 BFGS: 71 16:48:23 -103.379757 0.000001 BFGS: 72 16:48:23 -103.379757 0.000000 BFGS: 73 16:48:23 -103.379757 0.000000 BFGS: 74 16:48:23 -103.379757 0.000000 Minimization converged after 74 steps. Maximum force component: 3.994300729123924e-09 eV/Angstrom Maximum stress component: 5.169514891949876e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 7.08555852e-33 1.87599735e-01] [5.55980971e-33 4.99467868e-34 6.87599735e-01] [2.51015039e-33 0.00000000e+00 8.12400265e-01] [0.00000000e+00 1.63994600e-33 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([[2.5571178824031016, -1.2713229445371313e-17, -1.963605878821588e-33], [-1.2785589412015508, 2.2145290466325536, -3.927188465755876e-33], [-9.419844652122411e-33, -2.722834652282414e-32, 12.555056181367998]]) forces = [[ 1.09265559e-30 -4.36738847e-31 1.03044331e-09] [-7.73124053e-43 -2.23473851e-42 1.03044331e-09] [-8.40504303e-32 1.45579616e-31 -1.03044331e-09] [ 2.52151291e-31 -4.36738847e-31 -1.03044331e-09] [-9.66579949e-31 5.09528655e-31 1.26021136e-09] [ 5.04302582e-31 -2.91159231e-31 1.26021136e-09] [ 9.66579949e-31 -5.09528655e-31 -1.26021136e-09] [-5.04302582e-31 2.91159231e-31 -1.26021136e-09] [ 4.20252152e-31 -1.45579616e-31 3.99430073e-09] [-8.40504303e-31 4.36738847e-31 3.99430073e-09] [-5.88353012e-31 4.36738847e-31 -3.99430073e-09] [ 7.98479088e-31 -2.18369424e-31 -3.99430073e-09]] stress = [-4.70322794e-10 -4.70322794e-10 -5.16951489e-10 -5.91097624e-33 6.14286559e-33 8.55940665e-26] energy per atom = -8.506743726224816 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0