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_Tersoff_1994_SiC__MO_794973922560_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 16:40:53 -313.749014 0.495908 BFGS: 1 16:40:54 -313.774908 0.322375 BFGS: 2 16:40:54 -313.787720 0.331335 BFGS: 3 16:40:54 -313.793480 0.316555 BFGS: 4 16:40:54 -313.799035 0.309217 BFGS: 5 16:40:54 -313.807192 0.281389 BFGS: 6 16:40:54 -313.820482 0.232533 BFGS: 7 16:40:54 -313.833309 0.259111 BFGS: 8 16:40:54 -313.845469 0.215720 BFGS: 9 16:40:54 -313.855296 0.170380 BFGS: 10 16:40:55 -313.860281 0.076048 BFGS: 11 16:40:55 -313.861290 0.059266 BFGS: 12 16:40:55 -313.862773 0.057287 BFGS: 13 16:40:55 -313.864213 0.046145 BFGS: 14 16:40:55 -313.864694 0.025894 BFGS: 15 16:40:55 -313.864824 0.019426 BFGS: 16 16:40:55 -313.864850 0.020240 BFGS: 17 16:40:55 -313.864899 0.020641 BFGS: 18 16:40:55 -313.865002 0.019764 BFGS: 19 16:40:55 -313.865187 0.021457 BFGS: 20 16:40:55 -313.865392 0.018971 BFGS: 21 16:40:55 -313.865497 0.008297 BFGS: 22 16:40:55 -313.865516 0.001319 BFGS: 23 16:40:55 -313.865517 0.000095 BFGS: 24 16:40:55 -313.865517 0.000010 BFGS: 25 16:40:55 -313.865517 0.000000 BFGS: 26 16:40:55 -313.865517 0.000000 BFGS: 27 16:40:55 -313.865517 0.000000 BFGS: 28 16:40:55 -313.865517 0.000000 Minimization converged after 28 steps. Maximum force component: 3.814865384814869e-09 eV/Angstrom Maximum stress component: 5.281046730084581e-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 = [[3.05633543e-31 6.11267087e-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] [3.35855867e-31 7.69743739e-31 6.72619048e-01] [0.00000000e+00 3.62232348e-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] [3.65265469e-31 7.69743739e-31 7.08333333e-01] [0.00000000e+00 3.96191630e-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] [3.35855867e-31 7.69743739e-31 7.67857143e-01] [0.00000000e+00 2.82994022e-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] [5.01102599e-31 1.04141800e-30 8.03571429e-01] [0.00000000e+00 2.03755696e-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] [5.91660686e-31 1.22253417e-30 9.10714286e-01] [0.00000000e+00 1.18857489e-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] [7.31234775e-31 1.40365035e-30 9.46428571e-01] [0.00000000e+00 5.94287446e-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([[2.5146790938081347, -1.59338709016712e-18, 1.2297396304432756e-17], [-1.2573395469040674, 2.1777759776034764, 3.1281946184286427e-17], [2.1146526000644357e-16, 7.43134761378569e-16, 43.11776452679409]]) forces = [[-1.87095478e-26 -6.57493083e-26 -3.81486538e-09] [ 1.87089417e-26 6.57494037e-26 3.81486538e-09] [-1.87093274e-26 -6.57491174e-26 -3.81486538e-09] [ 1.87090519e-26 6.57492128e-26 3.81486538e-09] [-1.87094927e-26 -6.57492128e-26 -3.81486538e-09] [ 1.87089417e-26 6.57494037e-26 3.81486538e-09] [ 2.36754103e-29 8.12204824e-29 4.73191301e-12] [-2.35927548e-29 -8.14590883e-29 -4.73191301e-12] [ 2.33723401e-29 8.14590883e-29 4.73191301e-12] [-2.35927548e-29 -8.14590883e-29 -4.73191301e-12] [ 2.33723401e-29 8.14590883e-29 4.73191301e-12] [-2.32070291e-29 -8.17454153e-29 -4.73191301e-12] [-1.11826459e-26 -3.92989423e-26 -2.28017651e-09] [ 1.11821569e-26 3.92992286e-26 2.28017651e-09] [-1.11823773e-26 -3.92988468e-26 -2.28017651e-09] [ 1.11826252e-26 3.92989900e-26 2.28017651e-09] [-1.11826252e-26 -3.92987991e-26 -2.28017651e-09] [ 1.11821293e-26 3.92991809e-26 2.28017651e-09] [-1.15831060e-26 -4.07065109e-26 -2.36184016e-09] [ 1.15832714e-26 4.07064154e-26 2.36184016e-09] [-1.15829407e-26 -4.07067972e-26 -2.36184016e-09] [ 1.15833265e-26 4.07063200e-26 2.36184016e-09] [-1.15830785e-26 -4.07066063e-26 -2.36184016e-09] [ 1.15831611e-26 4.07064154e-26 2.36184016e-09] [-9.37694883e-27 -3.29495324e-26 -1.91178001e-09] [ 9.37667332e-27 3.29491507e-26 1.91178001e-09] [-9.37694883e-27 -3.29495324e-26 -1.91178001e-09] [ 9.37678352e-27 3.29490552e-26 1.91178001e-09] [-9.37690923e-27 -3.29494370e-26 -1.91178001e-09] [ 9.37628759e-27 3.29493415e-26 1.91178001e-09] [-1.01310856e-26 -3.56017364e-26 -2.06569245e-09] [ 1.01314610e-26 3.56024045e-26 2.06569245e-09] [-1.01317916e-26 -3.56018318e-26 -2.06569245e-09] [ 1.01312406e-26 3.56024045e-26 2.06569245e-09] [-1.01313508e-26 -3.56016409e-26 -2.06569245e-09] [ 1.01313508e-26 3.56025954e-26 2.06569245e-09] [-7.87846710e-27 -2.76863465e-26 -1.60638566e-09] [ 7.87877017e-27 2.76857261e-26 1.60638566e-09] [-7.87849465e-27 -2.76862988e-26 -1.60638566e-09] [ 7.87769564e-27 2.76859647e-26 1.60638566e-09] [-7.87753033e-27 -2.76866328e-26 -1.60638566e-09] [ 7.87771631e-27 2.76859647e-26 1.60638566e-09]] stress = [ 1.06188642e-11 1.06188642e-11 5.28104673e-11 -3.01952648e-26 5.01002519e-26 6.39385174e-27] energy per atom = -7.472988510456338 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0