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 13:11:48 -97.511716 14.1952 BFGS: 1 13:11:48 -99.626732 14.2738 BFGS: 2 13:11:48 -101.611989 15.0345 BFGS: 3 13:11:48 -103.186123 3.8029 BFGS: 4 13:11:48 -101.692786 11.0243 BFGS: 5 13:11:48 -102.950427 3.7625 BFGS: 6 13:11:49 -102.625515 5.6398 BFGS: 7 13:11:49 -103.167211 5.0300 BFGS: 8 13:11:49 -102.396600 8.3768 BFGS: 9 13:11:49 -103.147358 2.7689 BFGS: 10 13:11:49 -102.543575 5.7311 BFGS: 11 13:11:49 -103.173127 3.9858 BFGS: 12 13:11:49 -102.638978 4.5069 BFGS: 13 13:11:49 -103.205344 3.1321 BFGS: 14 13:11:49 -102.629886 5.4394 BFGS: 15 13:11:50 -103.128318 2.8169 BFGS: 16 13:11:50 -102.676711 3.5995 BFGS: 17 13:11:50 -103.274430 2.7254 BFGS: 18 13:11:50 -102.617971 5.3701 BFGS: 19 13:11:50 -103.089598 2.6635 BFGS: 20 13:11:50 -102.734437 3.1210 BFGS: 21 13:11:50 -103.321910 2.3306 BFGS: 22 13:11:50 -102.599097 5.2619 BFGS: 23 13:11:50 -103.081015 2.7130 BFGS: 24 13:11:51 -102.745439 3.0602 BFGS: 25 13:11:51 -103.325898 2.3074 BFGS: 26 13:11:51 -102.616742 4.8719 BFGS: 27 13:11:51 -103.063058 2.6639 BFGS: 28 13:11:51 -102.769440 2.9819 BFGS: 29 13:11:51 -103.342901 1.9756 BFGS: 30 13:11:51 -102.607589 4.6015 BFGS: 31 13:11:51 -103.067845 2.7238 BFGS: 32 13:11:51 -102.764487 2.9664 BFGS: 33 13:11:52 -103.330533 2.2225 BFGS: 34 13:11:52 -102.633114 4.1453 BFGS: 35 13:11:52 -103.039610 2.5836 BFGS: 36 13:11:52 -102.803244 2.8702 BFGS: 37 13:11:52 -103.360537 1.3823 BFGS: 38 13:11:52 -102.842099 2.0614 BFGS: 39 13:11:52 -103.146145 2.7496 BFGS: 40 13:11:52 -102.693188 3.9214 BFGS: 41 13:11:53 -103.211087 2.7140 BFGS: 42 13:11:53 -102.751303 3.2198 BFGS: 43 13:11:53 -103.060591 2.3272 BFGS: 44 13:11:53 -102.827662 2.9732 BFGS: 45 13:11:53 -103.318888 2.2310 BFGS: 46 13:11:53 -102.729002 2.3560 BFGS: 47 13:11:53 -103.016725 2.1654 BFGS: 48 13:11:53 -102.903217 3.1520 BFGS: 49 13:11:53 -103.362482 1.6112 BFGS: 50 13:11:54 -103.151031 2.8348 BFGS: 51 13:11:54 -103.367619 1.5504 BFGS: 52 13:11:54 -103.330913 2.3924 BFGS: 53 13:11:54 -103.377719 0.4431 BFGS: 54 13:11:54 -103.378759 0.2568 BFGS: 55 13:11:54 -103.379380 0.0859 BFGS: 56 13:11:54 -103.379441 0.0757 BFGS: 57 13:11:54 -103.379471 0.0579 BFGS: 58 13:11:54 -103.379530 0.0872 BFGS: 59 13:11:55 -103.379601 0.1000 BFGS: 60 13:11:55 -103.379659 0.0748 BFGS: 61 13:11:55 -103.379684 0.0413 BFGS: 62 13:11:55 -103.379696 0.0460 BFGS: 63 13:11:55 -103.379711 0.0471 BFGS: 64 13:11:55 -103.379732 0.0478 BFGS: 65 13:11:55 -103.379750 0.0300 BFGS: 66 13:11:55 -103.379756 0.0106 BFGS: 67 13:11:55 -103.379757 0.0014 BFGS: 68 13:11:56 -103.379757 0.0002 BFGS: 69 13:11:56 -103.379757 0.0000 BFGS: 70 13:11:56 -103.379757 0.0000 BFGS: 71 13:11:56 -103.379757 0.0000 BFGS: 72 13:11:56 -103.379757 0.0000 BFGS: 73 13:11:56 -103.379757 0.0000 BFGS: 74 13:11:56 -103.379757 0.0000 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