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_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_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 -309.635359 0.5225 BFGS: 1 15:48:37 -309.660917 0.3304 BFGS: 2 15:48:37 -309.673437 0.2810 BFGS: 3 15:48:37 -309.677003 0.2669 BFGS: 4 15:48:37 -309.680273 0.2622 BFGS: 5 15:48:37 -309.683926 0.2465 BFGS: 6 15:48:37 -309.691607 0.2085 BFGS: 7 15:48:37 -309.700480 0.1956 BFGS: 8 15:48:37 -309.708408 0.1728 BFGS: 9 15:48:37 -309.714100 0.1192 BFGS: 10 15:48:37 -309.716088 0.0744 BFGS: 11 15:48:37 -309.717347 0.0594 BFGS: 12 15:48:37 -309.719363 0.0657 BFGS: 13 15:48:37 -309.720414 0.0486 BFGS: 14 15:48:37 -309.720739 0.0166 BFGS: 15 15:48:37 -309.720780 0.0176 BFGS: 16 15:48:37 -309.720797 0.0177 BFGS: 17 15:48:37 -309.720841 0.0171 BFGS: 18 15:48:37 -309.720924 0.0173 BFGS: 19 15:48:37 -309.721052 0.0197 BFGS: 20 15:48:37 -309.721153 0.0128 BFGS: 21 15:48:37 -309.721186 0.0036 BFGS: 22 15:48:37 -309.721189 0.0003 BFGS: 23 15:48:37 -309.721189 0.0000 BFGS: 24 15:48:37 -309.721189 0.0000 BFGS: 25 15:48:37 -309.721189 0.0000 BFGS: 26 15:48:37 -309.721189 0.0000 BFGS: 27 15:48:37 -309.721189 0.0000 Minimization converged after 27 steps. Maximum force component: 4.617202410826382e-09 eV/Angstrom Maximum stress component: 1.6612289941632322e-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 = [[3.48905603e-31 6.78232326e-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] [2.28403455e-31 6.33016837e-31 6.72619048e-01] [0.00000000e+00 4.52154884e-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] [3.73839361e-31 9.04309768e-31 7.08333333e-01] [0.00000000e+00 3.39116163e-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] [5.09485826e-31 1.17560270e-30 7.67857143e-01] [0.00000000e+00 3.39116163e-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] [6.39074564e-31 1.35646465e-30 8.03571429e-01] [0.00000000e+00 2.71292930e-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] [5.81743622e-31 1.08517172e-30 9.10714286e-01] [0.00000000e+00 8.47790407e-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] [6.84290053e-31 1.44689563e-30 9.46428571e-01] [0.00000000e+00 8.47790407e-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([[2.518213737173698, 5.504550606523199e-19, 1.8192912010168003e-17], [-1.259106868586849, 2.180837068551374, 4.865119911160306e-17], [3.130261482655731e-16, 1.1469138087532101e-15, 43.17837103537026]]) forces = [[-3.34726744e-26 -1.22643191e-25 -4.61720241e-09] [ 3.34726192e-26 1.22643287e-25 4.61720241e-09] [-3.34725917e-26 -1.22643382e-25 -4.61720241e-09] [ 3.34726744e-26 1.22643191e-25 4.61720241e-09] [-3.34722330e-26 -1.22643382e-25 -4.61720241e-09] [ 3.34728952e-26 1.22643382e-25 4.61720241e-09] [-4.45947169e-27 -1.63383583e-26 -6.15106390e-10] [ 4.45938892e-27 1.63384061e-26 6.15106390e-10] [-4.45916819e-27 -1.63384061e-26 -6.15106390e-10] [ 4.45925096e-27 1.63383583e-26 6.15106390e-10] [-4.45927855e-27 -1.63385972e-26 -6.15106390e-10] [ 4.45936133e-27 1.63384061e-26 6.15106390e-10] [-1.74911047e-26 -6.40930510e-26 -2.41291063e-09] [ 1.74911047e-26 6.40930510e-26 2.41291063e-09] [-1.74913254e-26 -6.40926687e-26 -2.41291063e-09] [ 1.74913254e-26 6.40932422e-26 2.41291063e-09] [-1.74913254e-26 -6.40934333e-26 -2.41291063e-09] [ 1.74906632e-26 6.40930510e-26 2.41291063e-09] [-2.23810103e-26 -8.20053458e-26 -3.08729150e-09] [ 2.23807619e-26 8.20057281e-26 3.08729150e-09] [-2.23809827e-26 -8.20053458e-26 -3.08729150e-09] [ 2.23808723e-26 8.20055370e-26 3.08729150e-09] [-2.23809275e-26 -8.20053458e-26 -3.08729150e-09] [ 2.23807344e-26 8.20055847e-26 3.08729150e-09] [-1.36877564e-26 -5.01501033e-26 -1.88801591e-09] [ 1.36877150e-26 5.01495059e-26 1.88801591e-09] [-1.36875909e-26 -5.01501033e-26 -1.88801591e-09] [ 1.36874805e-26 5.01497210e-26 1.88801591e-09] [-1.36879220e-26 -5.01497210e-26 -1.88801591e-09] [ 1.36875357e-26 5.01495298e-26 1.88801591e-09] [-1.74789829e-26 -6.40409085e-26 -2.41098358e-09] [ 1.74793416e-26 6.40407173e-26 2.41098358e-09] [-1.74793416e-26 -6.40407173e-26 -2.41098358e-09] [ 1.74790657e-26 6.40409085e-26 2.41098358e-09] [-1.74791760e-26 -6.40409085e-26 -2.41098358e-09] [ 1.74790933e-26 6.40408129e-26 2.41098358e-09] [-1.58403811e-26 -5.80389367e-26 -2.18500671e-09] [ 1.58408777e-26 5.80386500e-26 2.18500671e-09] [-1.58402155e-26 -5.80390323e-26 -2.18500671e-09] [ 1.58404362e-26 5.80386500e-26 2.18500671e-09] [-1.58405466e-26 -5.80388412e-26 -2.18500671e-09] [ 1.58401052e-26 5.80388412e-26 2.18500671e-09]] stress = [-3.72439417e-12 -3.72439417e-12 1.66122899e-11 -1.38681892e-26 2.33368404e-26 3.21598809e-27] energy per atom = -7.374314033582713 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0