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_1990_SiC__MO_444207127575_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 15:56:20 -313.749014 0.495908 BFGS: 1 15:56:20 -313.774908 0.322375 BFGS: 2 15:56:21 -313.787720 0.331335 BFGS: 3 15:56:21 -313.793480 0.316555 BFGS: 4 15:56:22 -313.799035 0.309217 BFGS: 5 15:56:22 -313.807192 0.281389 BFGS: 6 15:56:23 -313.820482 0.232533 BFGS: 7 15:56:24 -313.833309 0.259111 BFGS: 8 15:56:25 -313.845469 0.215720 BFGS: 9 15:56:26 -313.855296 0.170380 BFGS: 10 15:56:27 -313.860281 0.076048 BFGS: 11 15:56:28 -313.861290 0.059266 BFGS: 12 15:56:29 -313.862773 0.057287 BFGS: 13 15:56:30 -313.864213 0.046145 BFGS: 14 15:56:31 -313.864694 0.025894 BFGS: 15 15:56:31 -313.864824 0.019426 BFGS: 16 15:56:32 -313.864850 0.020240 BFGS: 17 15:56:32 -313.864899 0.020641 BFGS: 18 15:56:33 -313.865002 0.019764 BFGS: 19 15:56:33 -313.865187 0.021457 BFGS: 20 15:56:34 -313.865392 0.018971 BFGS: 21 15:56:34 -313.865497 0.008297 BFGS: 22 15:56:35 -313.865516 0.001319 BFGS: 23 15:56:35 -313.865517 0.000095 BFGS: 24 15:56:36 -313.865517 0.000010 BFGS: 25 15:56:36 -313.865517 0.000000 BFGS: 26 15:56:38 -313.865517 0.000000 BFGS: 27 15:56:38 -313.865517 0.000000 BFGS: 28 15:56:38 -313.865517 0.000000 Minimization converged after 28 steps. Maximum force component: 3.814888483669871e-09 eV/Angstrom Maximum stress component: 5.281092676937091e-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 = [[3.39592826e-31 6.79185652e-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] [5.27479080e-31 9.96138956e-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] [6.40676688e-31 1.22253417e-30 7.08333333e-01] [0.00000000e+00 3.62232348e-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] [5.56184843e-31 1.13197609e-30 7.67857143e-01] [0.00000000e+00 3.39592826e-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] [5.56184843e-31 1.13197609e-30 8.03571429e-01] [0.00000000e+00 2.82994022e-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] [5.98430766e-31 1.17725513e-30 9.10714286e-01] [0.00000000e+00 1.47156891e-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] [5.91660686e-31 1.22253417e-30 9.46428571e-01] [0.00000000e+00 6.22586848e-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, 2.695854554326801e-18, 1.2297396612354383e-17], [-1.2573395469040674, 2.177775977603476, 3.1281946967566e-17], [2.1146526530151186e-16, 7.43134779986237e-16, 43.11776452679411]]) forces = [[-1.87093860e-26 -6.57492308e-26 -3.81488848e-09] [ 1.87092896e-26 6.57499944e-26 3.81488848e-09] [-1.87092758e-26 -6.57494217e-26 -3.81488848e-09] [ 1.87094411e-26 6.57500898e-26 3.81488848e-09] [-1.87092758e-26 -6.57492308e-26 -3.81488848e-09] [ 1.87093309e-26 6.57497080e-26 3.81488848e-09] [ 2.33085742e-29 8.08477088e-29 4.69643977e-12] [-2.33085742e-29 -8.08477088e-29 -4.69643977e-12] [ 2.32534706e-29 8.09431512e-29 4.69643977e-12] [-2.33085742e-29 -8.08477088e-29 -4.69643977e-12] [ 2.32810224e-29 8.08954300e-29 4.69643977e-12] [-2.33636779e-29 -8.07522665e-29 -4.69643977e-12] [-1.11828544e-26 -3.92978983e-26 -2.28012626e-09] [ 1.11825857e-26 3.92978387e-26 2.28012626e-09] [-1.11827097e-26 -3.92980296e-26 -2.28012626e-09] [ 1.11825169e-26 3.92978864e-26 2.28012626e-09] [-1.11828475e-26 -3.92978864e-26 -2.28012626e-09] [ 1.11825169e-26 3.92978864e-26 2.28012626e-09] [-1.15837084e-26 -4.07119170e-26 -2.36214269e-09] [ 1.15842595e-26 4.07121079e-26 2.36214269e-09] [-1.15838255e-26 -4.07118216e-26 -2.36214269e-09] [ 1.15843146e-26 4.07116307e-26 2.36214269e-09] [-1.15836258e-26 -4.07116784e-26 -2.36214269e-09] [ 1.15843697e-26 4.07117262e-26 2.36214269e-09] [-9.37648929e-27 -3.29482107e-26 -1.91171435e-09] [ 9.37585560e-27 3.29478290e-26 1.91171435e-09] [-9.37651684e-27 -3.29482107e-26 -1.91171435e-09] [ 9.37591070e-27 3.29477335e-26 1.91171435e-09] [-9.37651684e-27 -3.29482107e-26 -1.91171435e-09] [ 9.37613111e-27 3.29481153e-26 1.91171435e-09] [-1.01318271e-26 -3.56078532e-26 -2.06600300e-09] [ 1.01321027e-26 3.56079487e-26 2.06600300e-09] [-1.01318271e-26 -3.56078532e-26 -2.06600300e-09] [ 1.01316618e-26 3.56079487e-26 2.06600300e-09] [-1.01318271e-26 -3.56078532e-26 -2.06600300e-09] [ 1.01315516e-26 3.56079487e-26 2.06600300e-09] [-7.87806939e-27 -2.76841307e-26 -1.60627644e-09] [ 7.87795918e-27 2.76839398e-26 1.60627644e-09] [-7.87828980e-27 -2.76841307e-26 -1.60627644e-09] [ 7.87793163e-27 2.76838921e-26 1.60627644e-09] [-7.87816582e-27 -2.76842500e-26 -1.60627644e-09] [ 7.87790235e-27 2.76838533e-26 1.60627644e-09]] stress = [ 1.06215224e-11 1.06215224e-11 5.28109268e-11 -3.01955725e-26 5.01006764e-26 3.90539559e-27] energy per atom = -7.472988510456343 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0