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 10:52:33 -97.511716 14.195230 BFGS: 1 10:52:34 -99.626732 14.273773 BFGS: 2 10:52:35 -101.611989 15.034453 BFGS: 3 10:52:35 -103.186123 3.802890 BFGS: 4 10:52:36 -101.692786 11.024265 BFGS: 5 10:52:37 -102.950427 3.762513 BFGS: 6 10:52:37 -102.625515 5.639756 BFGS: 7 10:52:38 -103.167211 5.030033 BFGS: 8 10:52:39 -102.396600 8.376826 BFGS: 9 10:52:39 -103.147358 2.768946 BFGS: 10 10:52:40 -102.543575 5.731110 BFGS: 11 10:52:41 -103.173127 3.985757 BFGS: 12 10:52:41 -102.638978 4.506895 BFGS: 13 10:52:42 -103.205344 3.132061 BFGS: 14 10:52:43 -102.629886 5.439408 BFGS: 15 10:52:44 -103.128318 2.816947 BFGS: 16 10:52:44 -102.676711 3.599543 BFGS: 17 10:52:45 -103.274430 2.725393 BFGS: 18 10:52:46 -102.617971 5.370123 BFGS: 19 10:52:46 -103.089598 2.663484 BFGS: 20 10:52:47 -102.734437 3.121023 BFGS: 21 10:52:48 -103.321910 2.330554 BFGS: 22 10:52:48 -102.599097 5.261930 BFGS: 23 10:52:49 -103.081015 2.712950 BFGS: 24 10:52:50 -102.745439 3.060202 BFGS: 25 10:52:51 -103.325898 2.307394 BFGS: 26 10:52:51 -102.616742 4.871924 BFGS: 27 10:52:52 -103.063058 2.663895 BFGS: 28 10:52:53 -102.769440 2.981910 BFGS: 29 10:52:53 -103.342901 1.975632 BFGS: 30 10:52:54 -102.607589 4.601507 BFGS: 31 10:52:55 -103.067845 2.723787 BFGS: 32 10:52:56 -102.764487 2.966363 BFGS: 33 10:52:57 -103.330533 2.222487 BFGS: 34 10:52:57 -102.633114 4.145316 BFGS: 35 10:52:58 -103.039610 2.583634 BFGS: 36 10:52:59 -102.803244 2.870228 BFGS: 37 10:53:00 -103.360537 1.382346 BFGS: 38 10:53:00 -102.842099 2.061392 BFGS: 39 10:53:01 -103.146145 2.749624 BFGS: 40 10:53:02 -102.693188 3.921431 BFGS: 41 10:53:03 -103.211087 2.714027 BFGS: 42 10:53:03 -102.751303 3.219753 BFGS: 43 10:53:04 -103.060591 2.327214 BFGS: 44 10:53:05 -102.827662 2.973247 BFGS: 45 10:53:06 -103.318888 2.230952 BFGS: 46 10:53:06 -102.729002 2.355997 BFGS: 47 10:53:07 -103.016725 2.165373 BFGS: 48 10:53:08 -102.903217 3.152023 BFGS: 49 10:53:09 -103.362482 1.611246 BFGS: 50 10:53:09 -103.151031 2.834779 BFGS: 51 10:53:10 -103.367619 1.550440 BFGS: 52 10:53:11 -103.330913 2.392423 BFGS: 53 10:53:12 -103.377719 0.443075 BFGS: 54 10:53:12 -103.378759 0.256828 BFGS: 55 10:53:13 -103.379380 0.085869 BFGS: 56 10:53:14 -103.379441 0.075697 BFGS: 57 10:53:14 -103.379471 0.057943 BFGS: 58 10:53:15 -103.379530 0.087213 BFGS: 59 10:53:16 -103.379601 0.099964 BFGS: 60 10:53:17 -103.379659 0.074774 BFGS: 61 10:53:17 -103.379684 0.041305 BFGS: 62 10:53:18 -103.379696 0.046048 BFGS: 63 10:53:19 -103.379711 0.047127 BFGS: 64 10:53:20 -103.379732 0.047781 BFGS: 65 10:53:21 -103.379750 0.030030 BFGS: 66 10:53:21 -103.379756 0.010602 BFGS: 67 10:53:22 -103.379757 0.001442 BFGS: 68 10:53:23 -103.379757 0.000153 BFGS: 69 10:53:23 -103.379757 0.000028 BFGS: 70 10:53:24 -103.379757 0.000006 BFGS: 71 10:53:24 -103.379757 0.000001 BFGS: 72 10:53:25 -103.379757 0.000000 BFGS: 73 10:53:26 -103.379757 0.000000 BFGS: 74 10:53:26 -103.379757 0.000000 Minimization converged after 74 steps. Maximum force component: 3.994924035210866e-09 eV/Angstrom Maximum stress component: 5.16615040855169e-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 2.24192127e-34 1.87599735e-01] [6.72232836e-34 2.17978221e-33 6.87599735e-01] [0.00000000e+00 4.71917972e-33 8.12400265e-01] [1.36017545e-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([[2.5571178824031007, 4.4974150177512856e-18, 7.03130899389133e-34], [-1.2785589412015503, 2.2145290466325576, 1.4062533926718781e-33], [3.427255052054085e-33, 9.92700183421372e-33, 12.555056181367997]]) forces = [[-7.56453873e-31 1.45579616e-31 1.03030712e-09] [ 2.01721033e-30 -1.16463693e-30 1.03030712e-09] [ 8.40504303e-31 -2.91159231e-31 -1.03030712e-09] [-1.26075645e-30 1.31021654e-30 -1.03030712e-09] [-2.70012007e-30 2.34747130e-30 1.26082052e-09] [ 1.20297178e-30 -9.18971324e-31 1.26082052e-09] [ 2.70012007e-30 -2.34747130e-30 -1.26082052e-09] [-1.20297178e-30 9.18971324e-31 -1.26082052e-09] [-1.68100861e-31 2.91159231e-31 3.99492404e-09] [ 7.56453873e-31 -1.45579616e-31 3.99492404e-09] [ 7.56453873e-31 -7.27898078e-31 -3.99492404e-09] [-8.40504303e-31 2.91159231e-31 -3.99492404e-09]] stress = [-4.69981789e-10 -4.69981789e-10 -5.16615041e-10 1.47774676e-34 2.55952845e-34 -1.65819894e-28] energy per atom = -8.506743726224814 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0