element(s): ['C'] AFLOW prototype label: A_hR14_166_7c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5219588', '17.242372', '0.017784926', '0.172604', '0.20814845', '0.26813059', '0.30367798', '0.41047725', '0.44657679'] model name: Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.51778493] [0. 0. 0.672604 ] [0. 0. 0.70814845] [0. 0. 0.76813059] [0. 0. 0.80367798] [0. 0. 0.91047725] [0. 0. 0.94657679]] spacegroup = 166 cell = [[2.522, 0, 0], [-1.261, 2.1841160683444, 0], [0, 0, 43.4846]] ========================================= Step Time Energy fmax BFGS: 0 14:55:17 -309.320453 2.134373 BFGS: 1 14:55:17 -309.096979 4.093165 BFGS: 2 14:55:17 -309.501539 0.449861 BFGS: 3 14:55:17 -309.508259 0.364284 BFGS: 4 14:55:17 -309.514122 0.200492 BFGS: 5 14:55:17 -309.515435 0.170468 BFGS: 6 14:55:17 -309.517355 0.219957 BFGS: 7 14:55:17 -309.519955 0.230534 BFGS: 8 14:55:17 -309.523875 0.202499 BFGS: 9 14:55:17 -309.527617 0.160543 BFGS: 10 14:55:17 -309.532341 0.119696 BFGS: 11 14:55:17 -309.535793 0.060176 BFGS: 12 14:55:18 -309.537113 0.055172 BFGS: 13 14:55:18 -309.538104 0.045101 BFGS: 14 14:55:18 -309.539347 0.036388 BFGS: 15 14:55:18 -309.539869 0.016908 BFGS: 16 14:55:18 -309.539962 0.006311 BFGS: 17 14:55:18 -309.539968 0.005957 BFGS: 18 14:55:18 -309.539969 0.005727 BFGS: 19 14:55:18 -309.539973 0.004977 BFGS: 20 14:55:18 -309.539980 0.003703 BFGS: 21 14:55:18 -309.539990 0.004032 BFGS: 22 14:55:18 -309.539998 0.002566 BFGS: 23 14:55:18 -309.540000 0.000804 BFGS: 24 14:55:18 -309.540000 0.000109 BFGS: 25 14:55:18 -309.540000 0.000016 BFGS: 26 14:55:19 -309.540000 0.000004 BFGS: 27 14:55:19 -309.540000 0.000001 BFGS: 28 14:55:19 -309.540000 0.000000 BFGS: 29 14:55:19 -309.540000 0.000000 Minimization converged after 29 steps. Maximum force component: 4.053855548700563e-09 eV/Angstrom Maximum stress component: 2.383030002741333e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[3.69521693e-31 7.56147492e-31 5.17857143e-01] [0.00000000e+00 1.01663372e-16 4.82142857e-01] [6.66666667e-01 3.33333333e-01 8.51190476e-01] [6.66666667e-01 3.33333333e-01 8.15476190e-01] [3.33333333e-01 6.66666667e-01 1.84523810e-01] [3.33333333e-01 6.66666667e-01 1.48809524e-01] [4.48987894e-31 9.02862677e-31 6.72619048e-01] [0.00000000e+00 4.28859771e-31 3.27380952e-01] [6.66666667e-01 3.33333333e-01 5.95238095e-03] [6.66666667e-01 3.33333333e-01 6.60714286e-01] [3.33333333e-01 6.66666667e-01 3.39285714e-01] [3.33333333e-01 6.66666667e-01 9.94047619e-01] [4.62717122e-31 9.25434243e-31 7.08333333e-01] [0.00000000e+00 4.06288204e-31 2.91666667e-01] [6.66666667e-01 3.33333333e-01 4.16666667e-02] [6.66666667e-01 3.33333333e-01 6.25000000e-01] [3.33333333e-01 6.66666667e-01 3.75000000e-01] [3.33333333e-01 6.66666667e-01 9.58333333e-01] [5.27812947e-31 1.09472100e-30 7.67857143e-01] [0.00000000e+00 3.07537599e-31 2.32142857e-01] [6.66666667e-01 3.33333333e-01 1.01190476e-01] [6.66666667e-01 3.33333333e-01 5.65476190e-01] [3.33333333e-01 6.66666667e-01 4.34523810e-01] [3.33333333e-01 6.66666667e-01 8.98809524e-01] [5.49628510e-31 1.12857835e-30 8.03571429e-01] [0.00000000e+00 2.70858803e-31 1.96428571e-01] [6.66666667e-01 3.33333333e-01 1.36904762e-01] [6.66666667e-01 3.33333333e-01 5.29761905e-01] [3.33333333e-01 6.66666667e-01 4.70238095e-01] [3.33333333e-01 6.66666667e-01 8.63095238e-01] [5.89884756e-31 1.21886461e-30 9.10714286e-01] [0.00000000e+00 1.29786510e-31 8.92857143e-02] [6.66666667e-01 3.33333333e-01 2.44047619e-01] [6.66666667e-01 3.33333333e-01 4.22619048e-01] [3.33333333e-01 6.66666667e-01 5.77380952e-01] [3.33333333e-01 6.66666667e-01 7.55952381e-01] [5.95527648e-31 1.23015040e-30 9.46428571e-01] [0.00000000e+00 6.20718090e-32 5.35714286e-02] [6.66666667e-01 3.33333333e-01 2.79761905e-01] [6.66666667e-01 3.33333333e-01 3.86904762e-01] [3.33333333e-01 6.66666667e-01 6.13095238e-01] [3.33333333e-01 6.66666667e-01 7.20238095e-01]] cellpar = Cell([[2.5222498826411446, -1.0248094064625952e-19, -2.9225341418511815e-18], [-1.2611249413205723, 2.1843324730595506, -7.656921309894413e-18], [-5.027272824046406e-17, -1.810421323181975e-16, 43.24757651621047]]) forces = [[-9.59324566e-28 -3.46185432e-27 8.26789252e-10] [ 9.59987801e-28 3.46070557e-27 -8.26789252e-10] [-9.59324566e-28 -3.46185432e-27 8.26789252e-10] [ 9.59987801e-28 3.46070557e-27 -8.26789252e-10] [-9.59324566e-28 -3.46185432e-27 8.26789252e-10] [ 9.59987801e-28 3.46070557e-27 -8.26789252e-10] [ 5.97414575e-28 2.14586645e-27 -5.12790271e-10] [-5.97856731e-28 -2.14586645e-27 5.12790271e-10] [ 5.97525114e-28 2.14567499e-27 -5.12790271e-10] [-5.97193496e-28 -2.14624937e-27 5.12790271e-10] [ 5.97414575e-28 2.14586645e-27 -5.12790271e-10] [-5.97856731e-28 -2.14586645e-27 5.12790271e-10] [ 2.22961369e-28 8.01741764e-28 -1.91566836e-10] [-2.23113360e-28 -8.01646035e-28 1.91566836e-10] [ 2.23237717e-28 8.01454575e-28 -1.91566836e-10] [-2.23016638e-28 -8.01741764e-28 1.91566836e-10] [ 2.23127177e-28 8.01550305e-28 -1.91566836e-10] [-2.23237717e-28 -8.01741764e-28 1.91566836e-10] [-3.33602042e-27 -1.20166536e-26 2.87050787e-09] [ 3.33624150e-27 1.20170365e-26 -2.87050787e-09] [-3.33613096e-27 -1.20168451e-26 2.87050787e-09] [ 3.33756797e-27 1.20158878e-26 -2.87050787e-09] [-3.33723635e-27 -1.20164622e-26 2.87050787e-09] [ 3.33668366e-27 1.20166536e-26 -2.87050787e-09] [-4.71280744e-27 -1.69709342e-26 4.05385555e-09] [ 4.71170205e-27 1.69697854e-26 -4.05385555e-09] [-4.71280744e-27 -1.69709342e-26 4.05385555e-09] [ 4.71170205e-27 1.69697854e-26 -4.05385555e-09] [-4.71280744e-27 -1.69709342e-26 4.05385555e-09] [ 4.71170205e-27 1.69697854e-26 -4.05385555e-09] [ 3.28125847e-27 1.18164972e-26 -2.82292294e-09] [-3.28197697e-27 -1.18171673e-26 2.82292294e-09] [ 3.28230859e-27 1.18162100e-26 -2.82292294e-09] [-3.28192170e-27 -1.18172631e-26 2.82292294e-09] [ 3.28147954e-27 1.18164972e-26 -2.82292294e-09] [-3.28192170e-27 -1.18172631e-26 2.82292294e-09] [-2.11159177e-27 -7.60213340e-27 1.81606454e-09] [ 2.11170231e-27 7.60175048e-27 -1.81606454e-09] [-2.11181284e-27 -7.60232486e-27 1.81606454e-09] [ 2.11167467e-27 7.60170261e-27 -1.81606454e-09] [-2.11184048e-27 -7.60198980e-27 1.81606454e-09] [ 2.11184048e-27 7.60198980e-27 -1.81606454e-09]] stress = [-2.38303000e-10 -2.38303000e-10 -4.49246037e-11 -7.05190161e-27 9.83251442e-27 1.64013556e-25] energy per atom = -7.3699999999872094 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0