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_Wagner_2007_SiC__SM_264944083668_000 ==== 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 15:48:37 -309.381908 2.2485 BFGS: 1 15:48:37 -308.108541 9.4268 BFGS: 2 15:48:37 -309.449181 1.7036 BFGS: 3 15:48:37 -308.886036 5.8514 BFGS: 4 15:48:37 -309.499533 0.8981 BFGS: 5 15:48:37 -309.433319 2.1672 BFGS: 6 15:48:37 -309.513364 0.3049 BFGS: 7 15:48:37 -309.471161 1.2413 BFGS: 8 15:48:37 -309.516622 0.2155 BFGS: 9 15:48:37 -309.517429 0.2110 BFGS: 10 15:48:37 -309.526288 0.1545 BFGS: 11 15:48:37 -309.530803 0.1033 BFGS: 12 15:48:37 -309.532860 0.0773 BFGS: 13 15:48:37 -309.535053 0.0575 BFGS: 14 15:48:37 -309.537285 0.0915 BFGS: 15 15:48:37 -309.539001 0.0773 BFGS: 16 15:48:38 -309.539768 0.0343 BFGS: 17 15:48:38 -309.539916 0.0090 BFGS: 18 15:48:38 -309.539929 0.0086 BFGS: 19 15:48:38 -309.539932 0.0084 BFGS: 20 15:48:38 -309.539940 0.0077 BFGS: 21 15:48:38 -309.539954 0.0062 BFGS: 22 15:48:38 -309.539976 0.0063 BFGS: 23 15:48:38 -309.539993 0.0042 BFGS: 24 15:48:38 -309.539999 0.0012 BFGS: 25 15:48:38 -309.540000 0.0001 BFGS: 26 15:48:38 -309.540000 0.0000 BFGS: 27 15:48:38 -309.540000 0.0000 BFGS: 28 15:48:38 -309.540000 0.0000 BFGS: 29 15:48:38 -309.540000 0.0000 BFGS: 30 15:48:38 -309.540000 0.0000 Minimization converged after 30 steps. Maximum force component: 2.794695734091116e-09 eV/Angstrom Maximum stress component: 3.6503227860224747e-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 = [[2.64810769e-31 4.51431337e-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] [2.37811735e-31 6.32003872e-31 6.72619048e-01] [0.00000000e+00 2.25715669e-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] [6.45503390e-31 1.17372148e-30 7.08333333e-01] [0.00000000e+00 3.16001936e-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] [5.35669572e-31 9.93148942e-31 7.67857143e-01] [0.00000000e+00 2.25715669e-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] [4.64930855e-31 8.12576407e-31 8.03571429e-01] [0.00000000e+00 2.03144102e-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] [4.84478405e-31 8.12576407e-31 9.10714286e-01] [0.00000000e+00 9.02862675e-32 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] [6.71098973e-31 1.26400774e-30 9.46428571e-01] [0.00000000e+00 5.07860255e-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([[2.5222498870699375, -1.6366873432864134e-19, 3.1641442642083044e-17], [-1.2611249435349687, 2.1843324768949963, 7.302890707020267e-17], [5.437091882246461e-16, 1.7626915512546797e-15, 43.24757658754025]]) forces = [[-2.29199960e-28 -7.48077634e-28 -1.83540590e-11] [ 2.31300204e-28 7.49226390e-28 1.83540590e-11] [-2.29642117e-28 -7.48460552e-28 -1.83540590e-11] [ 2.30526430e-28 7.48843471e-28 1.83540590e-11] [-2.31300204e-28 -7.49034931e-28 -1.83540590e-11] [ 2.30968586e-28 7.49226390e-28 1.83540590e-11] [ 3.51347360e-26 1.13906650e-25 2.79469573e-09] [-3.51344873e-26 -1.13906650e-25 -2.79469573e-09] [ 3.51340728e-26 1.13906650e-25 2.79469573e-09] [-3.51347360e-26 -1.13906650e-25 -2.79469573e-09] [ 3.51341281e-26 1.13906554e-25 2.79469573e-09] [-3.51345150e-26 -1.13906650e-25 -2.79469573e-09] [-2.80211352e-26 -9.08463506e-26 -2.22890269e-09] [ 2.80235670e-26 9.08459677e-26 2.22890269e-09] [-2.80217984e-26 -9.08459677e-26 -2.22890269e-09] [ 2.80229038e-26 9.08463506e-26 2.22890269e-09] [-2.80211352e-26 -9.08463506e-26 -2.22890269e-09] [ 2.80235670e-26 9.08459677e-26 2.22890269e-09] [-1.03505931e-26 -3.35596129e-26 -8.23374554e-10] [ 1.03532460e-26 3.35592300e-26 8.23374554e-10] [-1.03497087e-26 -3.35592300e-26 -8.23374554e-10] [ 1.03525828e-26 3.35596129e-26 8.23374554e-10] [-1.03494877e-26 -3.35596129e-26 -8.23374554e-10] [ 1.03515326e-26 3.35595172e-26 8.23374554e-10] [-1.72315168e-26 -5.58627119e-26 -1.37058972e-09] [ 1.72319590e-26 5.58619461e-26 1.37058972e-09] [-1.72319590e-26 -5.58619461e-26 -1.37058972e-09] [ 1.72317379e-26 5.58615632e-26 1.37058972e-09] [-1.72310747e-26 -5.58627119e-26 -1.37058972e-09] [ 1.72315168e-26 5.58619461e-26 1.37058972e-09] [ 1.08508714e-26 3.51764953e-26 8.63075241e-10] [-1.08505950e-26 -3.51773569e-26 -8.63075241e-10] [ 1.08510372e-26 3.51765910e-26 8.63075241e-10] [-1.08505950e-26 -3.51773569e-26 -8.63075241e-10] [ 1.08514793e-26 3.51765910e-26 8.63075241e-10] [-1.08513688e-26 -3.51765910e-26 -8.63075241e-10] [-3.41657507e-26 -1.10772514e-25 -2.71775284e-09] [ 3.41640926e-26 1.10772131e-25 2.71775284e-09] [-3.41658612e-26 -1.10772131e-25 -2.71775284e-09] [ 3.41644242e-26 1.10771556e-25 2.71775284e-09] [-3.41640926e-26 -1.10772131e-25 -2.71775284e-09] [ 3.41636504e-26 1.10771365e-25 2.71775284e-09]] stress = [-1.12642073e-10 -1.12642073e-10 -3.65032279e-10 5.35552308e-25 -8.87938895e-25 2.38804656e-26] energy per atom = -7.369999999995963 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0