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: EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_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 15:48:08 -309.635359 0.5225 BFGS: 1 15:48:08 -309.660917 0.3304 BFGS: 2 15:48:08 -309.673437 0.2810 BFGS: 3 15:48:09 -309.677003 0.2669 BFGS: 4 15:48:09 -309.680273 0.2622 BFGS: 5 15:48:09 -309.683926 0.2465 BFGS: 6 15:48:09 -309.691607 0.2085 BFGS: 7 15:48:09 -309.700480 0.1956 BFGS: 8 15:48:09 -309.708408 0.1728 BFGS: 9 15:48:09 -309.714100 0.1192 BFGS: 10 15:48:09 -309.716088 0.0744 BFGS: 11 15:48:09 -309.717347 0.0594 BFGS: 12 15:48:09 -309.719363 0.0657 BFGS: 13 15:48:09 -309.720414 0.0486 BFGS: 14 15:48:09 -309.720739 0.0166 BFGS: 15 15:48:09 -309.720780 0.0176 BFGS: 16 15:48:09 -309.720797 0.0177 BFGS: 17 15:48:09 -309.720841 0.0171 BFGS: 18 15:48:09 -309.720924 0.0173 BFGS: 19 15:48:09 -309.721052 0.0197 BFGS: 20 15:48:09 -309.721153 0.0128 BFGS: 21 15:48:09 -309.721186 0.0036 BFGS: 22 15:48:09 -309.721189 0.0003 BFGS: 23 15:48:09 -309.721189 0.0000 BFGS: 24 15:48:09 -309.721189 0.0000 BFGS: 25 15:48:09 -309.721189 0.0000 BFGS: 26 15:48:09 -309.721189 0.0000 BFGS: 27 15:48:09 -309.721189 0.0000 Minimization converged after 27 steps. Maximum force component: 4.61717028908171e-09 eV/Angstrom Maximum stress component: 1.6609552749107398e-11 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 = [[3.26297859e-31 6.33016837e-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] [7.79155593e-31 1.40168014e-30 6.72619048e-01] [0.00000000e+00 5.87801349e-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] [5.71954182e-31 1.08517172e-30 7.08333333e-01] [0.00000000e+00 5.87801349e-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] [6.43509128e-31 1.13038721e-30 7.67857143e-01] [0.00000000e+00 3.61723907e-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] [1.04136193e-30 1.80861954e-30 8.03571429e-01] [0.00000000e+00 3.84331651e-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] [8.46978826e-31 1.53732661e-30 9.10714286e-01] [0.00000000e+00 1.52602273e-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] [1.20264501e-30 2.17034344e-30 9.46428571e-01] [0.00000000e+00 6.78232326e-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([[2.5182137371736983, -3.0686233987913014e-19, 1.8192912017640028e-17], [-1.2591068685868492, 2.180837068551374, 4.8651197064055335e-17], [3.130261482851497e-16, 1.1469137678637969e-15, 43.17837103537026]]) forces = [[-3.34726623e-26 -1.22642333e-25 -4.61717029e-09] [ 3.34726071e-26 1.22642142e-25 4.61717029e-09] [-3.34728830e-26 -1.22642142e-25 -4.61717029e-09] [ 3.34731037e-26 1.22641569e-25 4.61717029e-09] [-3.34728002e-26 -1.22642190e-25 -4.61717029e-09] [ 3.34727726e-26 1.22641951e-25 4.61717029e-09] [-4.46117541e-27 -1.63467377e-26 -6.15398486e-10] [ 4.46107195e-27 1.63465107e-26 6.15398486e-10] [-4.46112023e-27 -1.63467377e-26 -6.15398486e-10] [ 4.46139614e-27 1.63463553e-26 6.15398486e-10] [-4.46120990e-27 -1.63466062e-26 -6.15398486e-10] [ 4.46119955e-27 1.63463553e-26 6.15398486e-10] [-1.74929472e-26 -6.40893123e-26 -2.41281179e-09] [ 1.74928161e-26 6.40888941e-26 2.41281179e-09] [-1.74921539e-26 -6.40892764e-26 -2.41281179e-09] [ 1.74925954e-26 6.40892764e-26 2.41281179e-09] [-1.74922643e-26 -6.40892764e-26 -2.41281179e-09] [ 1.74925402e-26 6.40893720e-26 2.41281179e-09] [-2.23827582e-26 -8.20078805e-26 -3.08738703e-09] [ 2.23827789e-26 8.20078805e-26 3.08738703e-09] [-2.23827789e-26 -8.20078805e-26 -3.08738703e-09] [ 2.23825582e-26 8.20078805e-26 3.08738703e-09] [-2.23828892e-26 -8.20076893e-26 -3.08738703e-09] [ 2.23826629e-26 8.20076416e-26 3.08738703e-09] [-1.36866941e-26 -5.01478155e-26 -1.88792265e-09] [ 1.36863354e-26 5.01476244e-26 1.88792265e-09] [-1.36863630e-26 -5.01480067e-26 -1.88792265e-09] [ 1.36863630e-26 5.01476244e-26 1.88792265e-09] [-1.36863354e-26 -5.01481022e-26 -1.88792265e-09] [ 1.36869148e-26 5.01478155e-26 1.88792265e-09] [-1.74794335e-26 -6.40435618e-26 -2.41108356e-09] [ 1.74796249e-26 6.40437529e-26 2.41108356e-09] [-1.74795145e-26 -6.40437529e-26 -2.41108356e-09] [ 1.74791835e-26 6.40439441e-26 2.41108356e-09] [-1.74795145e-26 -6.40435618e-26 -2.41108356e-09] [ 1.74796249e-26 6.40437529e-26 2.41108356e-09] [-1.58376585e-26 -5.80367609e-26 -2.18490328e-09] [ 1.58388035e-26 5.80366653e-26 2.18490328e-09] [-1.58379206e-26 -5.80366653e-26 -2.18490328e-09] [ 1.58386932e-26 5.80368565e-26 2.18490328e-09] [-1.58385828e-26 -5.80368565e-26 -2.18490328e-09] [ 1.58387346e-26 5.80367848e-26 2.18490328e-09]] stress = [-3.72239564e-12 -3.72239564e-12 1.66095527e-11 -1.38659432e-26 2.33329812e-26 1.45349280e-27] energy per atom = -7.374314033582716 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0