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_PlummerTucker_2019_TiAlC__MO_736419017411_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 15:49:40 -309.604597 0.4221 BFGS: 1 15:49:40 -309.631777 0.2587 BFGS: 2 15:49:40 -309.642152 0.2559 BFGS: 3 15:49:40 -309.644369 0.2491 BFGS: 4 15:49:40 -309.647343 0.2360 BFGS: 5 15:49:40 -309.650054 0.2173 BFGS: 6 15:49:40 -309.657079 0.1706 BFGS: 7 15:49:40 -309.663111 0.1724 BFGS: 8 15:49:40 -309.667664 0.0732 BFGS: 9 15:49:40 -309.669481 0.0534 BFGS: 10 15:49:40 -309.671231 0.0546 BFGS: 11 15:49:40 -309.672865 0.0609 BFGS: 12 15:49:40 -309.673815 0.0384 BFGS: 13 15:49:40 -309.673978 0.0073 BFGS: 14 15:49:40 -309.673988 0.0025 BFGS: 15 15:49:40 -309.673988 0.0025 BFGS: 16 15:49:40 -309.673989 0.0024 BFGS: 17 15:49:40 -309.673990 0.0021 BFGS: 18 15:49:40 -309.673992 0.0017 BFGS: 19 15:49:40 -309.673993 0.0013 BFGS: 20 15:49:40 -309.673994 0.0004 BFGS: 21 15:49:40 -309.673994 0.0001 BFGS: 22 15:49:40 -309.673994 0.0000 BFGS: 23 15:49:40 -309.673994 0.0000 BFGS: 24 15:49:40 -309.673994 0.0000 BFGS: 25 15:49:41 -309.673994 0.0000 BFGS: 26 15:49:41 -309.673994 0.0000 Minimization converged after 26 steps. Maximum force component: 2.7604611929632483e-09 eV/Angstrom Maximum stress component: 2.5172440796623603e-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 = [[3.52253718e-31 7.33839288e-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] [4.81506042e-31 9.48346157e-31 6.72619048e-01] [0.00000000e+00 4.40303573e-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] [4.91864107e-31 9.93505498e-31 7.08333333e-01] [0.00000000e+00 4.17723903e-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] [5.15200053e-31 1.04995467e-30 7.67857143e-01] [0.00000000e+00 3.13292927e-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] [5.80845732e-31 1.11769369e-30 8.03571429e-01] [0.00000000e+00 2.85068339e-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] [6.14539743e-31 1.21930220e-30 9.10714286e-01] [0.00000000e+00 1.29833105e-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] [6.49165524e-31 1.29833105e-30 9.46428571e-01] [0.00000000e+00 8.60849935e-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([[2.521344685485767, -1.6715174164529222e-20, 3.15037975291879e-18], [-1.2606723427428834, 2.1835485493275604, 7.757037906172031e-18], [5.411864252914927e-17, 1.8508327094925974e-16, 43.232055615562686]]) forces = [[ 4.49922930e-29 1.50279057e-28 3.51471352e-11] [-4.46607947e-29 -1.50087666e-28 -3.51471352e-11] [ 4.46055449e-29 1.50279057e-28 3.51471352e-11] [-4.45502952e-29 -1.50279057e-28 -3.51471352e-11] [ 4.49922930e-29 1.50279057e-28 3.51471352e-11] [-4.46607947e-29 -1.50087666e-28 -3.51471352e-11] [ 3.45537255e-27 1.18181626e-26 2.76046119e-09] [-3.45516536e-27 -1.18182583e-26 -2.76046119e-09] [ 3.45543471e-27 1.18181626e-26 2.76046119e-09] [-3.45515155e-27 -1.18181626e-26 -2.76046119e-09] [ 3.45517918e-27 1.18181147e-26 2.76046119e-09] [-3.45515155e-27 -1.18181626e-26 -2.76046119e-09] [-1.83555577e-28 -6.28767561e-28 -1.46862975e-10] [ 1.83624640e-28 6.28935028e-28 1.46862975e-10] [-1.83458890e-28 -6.28839332e-28 -1.46862975e-10] [ 1.83569390e-28 6.28935028e-28 1.46862975e-10] [-1.83514140e-28 -6.28839332e-28 -1.46862975e-10] [ 1.83562484e-28 6.28970913e-28 1.46862975e-10] [ 1.76880248e-27 6.04785148e-27 1.41270065e-09] [-1.76858148e-27 -6.04794718e-27 -1.41270065e-09] [ 1.76855386e-27 6.04799503e-27 1.41270065e-09] [-1.76837429e-27 -6.04792325e-27 -1.41270065e-09] [ 1.76888535e-27 6.04799503e-27 1.41270065e-09] [-1.76844336e-27 -6.04799503e-27 -1.41270065e-09] [-1.28194308e-28 -4.41073723e-28 -1.02847906e-10] [ 1.27310313e-28 4.41073723e-28 1.02847906e-10] [-1.27862810e-28 -4.41169418e-28 -1.02847906e-10] [ 1.27310313e-28 4.41073723e-28 1.02847906e-10] [-1.27862810e-28 -4.41169418e-28 -1.02847906e-10] [ 1.28028559e-28 4.41073723e-28 1.02847906e-10] [ 1.65971464e-27 5.67671710e-27 1.32593223e-09] [-1.65988039e-27 -5.67662140e-27 -1.32593223e-09] [ 1.65971464e-27 5.67652571e-27 1.32593223e-09] [-1.65985276e-27 -5.67666925e-27 -1.32593223e-09] [ 1.65971464e-27 5.67652571e-27 1.32593223e-09] [-1.66019807e-27 -5.67650178e-27 -1.32593223e-09] [ 1.18542086e-27 4.05351560e-27 9.46871563e-10] [-1.18553136e-27 -4.05370699e-27 -9.46871563e-10] [ 1.18542086e-27 4.05351560e-27 9.46871563e-10] [-1.18553136e-27 -4.05370699e-27 -9.46871563e-10] [ 1.18542086e-27 4.05351560e-27 9.46871563e-10] [-1.18550374e-27 -4.05365914e-27 -9.46871563e-10]] stress = [ 2.51724408e-11 2.51724408e-11 -4.22060660e-12 5.04147345e-28 -1.05485821e-27 -2.89308759e-27] energy per atom = -7.3731903311880655 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0