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: Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005 ==== 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 15:49:41 -309.604788 0.4221 BFGS: 1 15:49:42 -309.631969 0.2587 BFGS: 2 15:49:42 -309.642344 0.2559 BFGS: 3 15:49:42 -309.644561 0.2491 BFGS: 4 15:49:42 -309.647535 0.2360 BFGS: 5 15:49:42 -309.650247 0.2173 BFGS: 6 15:49:42 -309.657271 0.1706 BFGS: 7 15:49:42 -309.663303 0.1724 BFGS: 8 15:49:42 -309.667857 0.0732 BFGS: 9 15:49:42 -309.669675 0.0534 BFGS: 10 15:49:42 -309.671424 0.0546 BFGS: 11 15:49:42 -309.673059 0.0609 BFGS: 12 15:49:42 -309.674009 0.0384 BFGS: 13 15:49:42 -309.674172 0.0073 BFGS: 14 15:49:43 -309.674181 0.0025 BFGS: 15 15:49:43 -309.674182 0.0025 BFGS: 16 15:49:43 -309.674182 0.0024 BFGS: 17 15:49:43 -309.674183 0.0021 BFGS: 18 15:49:43 -309.674185 0.0017 BFGS: 19 15:49:43 -309.674187 0.0013 BFGS: 20 15:49:43 -309.674187 0.0004 BFGS: 21 15:49:43 -309.674187 0.0001 BFGS: 22 15:49:43 -309.674187 0.0000 BFGS: 23 15:49:43 -309.674187 0.0000 BFGS: 24 15:49:43 -309.674187 0.0000 BFGS: 25 15:49:43 -309.674187 0.0000 BFGS: 26 15:49:43 -309.674187 0.0000 Minimization converged after 26 steps. Maximum force component: 2.7608745937583263e-09 eV/Angstrom Maximum stress component: 2.5173473915278463e-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 = [[3.30605864e-31 6.66100371e-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] [4.50080921e-31 8.80607270e-31 6.72619048e-01] [0.00000000e+00 3.89499369e-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] [4.46704829e-31 9.03186944e-31 7.08333333e-01] [0.00000000e+00 3.78209533e-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] [4.72485100e-31 9.59636128e-31 7.67857143e-01] [0.00000000e+00 3.04825594e-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] [5.23464860e-31 1.02737515e-30 8.03571429e-01] [0.00000000e+00 2.42731491e-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] [6.06626084e-31 1.17414303e-30 9.10714286e-01] [0.00000000e+00 1.21365746e-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] [6.13783554e-31 1.20801254e-30 9.46428571e-01] [0.00000000e+00 6.63277912e-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([[2.5213443304400482, -4.9244547681612466e-20, 3.1512766752287236e-18], [-1.2606721652200241, 2.1835482418489494, 7.759208786840046e-18], [5.413404612735222e-17, 1.8513520748838892e-16, 43.23204952779673]]) forces = [[ 4.38536303e-29 1.51581660e-28 3.54191028e-11] [-4.47376259e-29 -1.51773051e-28 -3.54191028e-11] [ 4.42956281e-29 1.51390270e-28 3.54191028e-11] [-4.46823762e-29 -1.51677356e-28 -3.54191028e-11] [ 4.45718767e-29 1.51294574e-28 3.54191028e-11] [-4.51796236e-29 -1.51581660e-28 -3.54191028e-11] [ 3.45632174e-27 1.18236336e-26 2.76087459e-09] [-3.45687424e-27 -1.18230594e-26 -2.76087459e-09] [ 3.45632174e-27 1.18236336e-26 2.76087459e-09] [-3.45665324e-27 -1.18230594e-26 -2.76087459e-09] [ 3.45673612e-27 1.18233465e-26 2.76087459e-09] [-3.45662562e-27 -1.18231551e-26 -2.76087459e-09] [-1.83110412e-28 -6.28352988e-28 -1.46719359e-10] [ 1.83441910e-28 6.28496531e-28 1.46719359e-10] [-1.83497160e-28 -6.28305140e-28 -1.46719359e-10] [ 1.82972288e-28 6.28448683e-28 1.46719359e-10] [-1.83276161e-28 -6.28687922e-28 -1.46719359e-10] [ 1.83179474e-28 6.28448683e-28 1.46719359e-10] [ 1.76939092e-27 6.05093161e-27 1.41292284e-09] [-1.76977767e-27 -6.05007035e-27 -1.41292284e-09] [ 1.76922517e-27 6.05121870e-27 1.41292284e-09] [-1.76977767e-27 -6.05045313e-27 -1.41292284e-09] [ 1.76936330e-27 6.05117085e-27 1.41292284e-09] [-1.76987436e-27 -6.05002251e-27 -1.41292284e-09] [-1.29768767e-28 -4.39639645e-28 -1.02752316e-10] [ 1.29437269e-28 4.39448254e-28 1.02752316e-10] [-1.30431764e-28 -4.39256864e-28 -1.02752316e-10] [ 1.29299145e-28 4.39448254e-28 1.02752316e-10] [-1.30321265e-28 -4.39256864e-28 -1.02752316e-10] [ 1.30100266e-28 4.39065473e-28 1.02752316e-10] [ 1.66067041e-27 5.67834837e-27 1.32609743e-09] [-1.66116765e-27 -5.67882685e-27 -1.32609743e-09] [ 1.66050466e-27 5.67863546e-27 1.32609743e-09] [-1.66091903e-27 -5.67887469e-27 -1.32609743e-09] [ 1.66083616e-27 5.67844406e-27 1.32609743e-09] [-1.66166490e-27 -5.67844406e-27 -1.32609743e-09] [ 1.18616877e-27 4.05610619e-27 9.47177226e-10] [-1.18641739e-27 -4.05605834e-27 -9.47177226e-10] [ 1.18630689e-27 4.05586695e-27 9.47177226e-10] [-1.18603065e-27 -4.05577125e-27 -9.47177226e-10] [ 1.18619639e-27 4.05596265e-27 9.47177226e-10] [-1.18658314e-27 -4.05572341e-27 -9.47177226e-10]] stress = [ 2.51734739e-11 2.51734739e-11 -4.22431399e-12 5.04812459e-28 -1.05608001e-27 -1.38066242e-26] energy per atom = -7.373194935708263 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0