element(s): ['C', 'Si'] AFLOW prototype label: AB_hR10_160_5a_5a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0941801', '12.271996', '3.542872e-05', '0.13337495', '0.3998564', '0.59988099', '0.86665943', '0.050012085', '0.18339693', '0.44999402', '0.65002301', '0.91667619'] model name: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 3.5428720e-05] [0.0000000e+00 0.0000000e+00 1.3337495e-01] [0.0000000e+00 0.0000000e+00 3.9985640e-01] [0.0000000e+00 0.0000000e+00 5.9988099e-01] [0.0000000e+00 0.0000000e+00 8.6665943e-01] [0.0000000e+00 0.0000000e+00 5.0012085e-02] [0.0000000e+00 0.0000000e+00 1.8339693e-01] [0.0000000e+00 0.0000000e+00 4.4999402e-01] [0.0000000e+00 0.0000000e+00 6.5002301e-01] [0.0000000e+00 0.0000000e+00 9.1667619e-01]] spacegroup = 160 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 37.9718]] ========================================= Step Time Energy fmax BFGS: 0 13:12:06 -192.015238 1.001181 BFGS: 1 13:12:07 -192.056952 0.960918 BFGS: 2 13:12:07 -192.179767 0.866868 BFGS: 3 13:12:07 -192.289491 0.816571 BFGS: 4 13:12:08 -192.392589 0.760607 BFGS: 5 13:12:08 -192.490199 0.700747 BFGS: 6 13:12:09 -192.582008 0.637870 BFGS: 7 13:12:09 -192.667241 0.606316 BFGS: 8 13:12:10 -192.745004 0.579566 BFGS: 9 13:12:10 -192.814421 0.535229 BFGS: 10 13:12:10 -192.874687 0.476479 BFGS: 11 13:12:10 -192.925082 0.405534 BFGS: 12 13:12:11 -192.964959 0.323837 BFGS: 13 13:12:11 -192.993728 0.231967 BFGS: 14 13:12:11 -193.010821 0.129111 BFGS: 15 13:12:11 -193.015719 0.025013 BFGS: 16 13:12:12 -193.015768 0.017776 BFGS: 17 13:12:12 -193.015832 0.012478 BFGS: 18 13:12:12 -193.015839 0.012421 BFGS: 19 13:12:12 -193.015875 0.010211 BFGS: 20 13:12:12 -193.015882 0.008934 BFGS: 21 13:12:13 -193.015889 0.007395 BFGS: 22 13:12:13 -193.015900 0.005672 BFGS: 23 13:12:13 -193.015921 0.007139 BFGS: 24 13:12:13 -193.015942 0.005982 BFGS: 25 13:12:14 -193.015953 0.003111 BFGS: 26 13:12:14 -193.015955 0.001227 BFGS: 27 13:12:14 -193.015955 0.000398 BFGS: 28 13:12:15 -193.015955 0.000129 BFGS: 29 13:12:15 -193.015955 0.000024 BFGS: 30 13:12:15 -193.015955 0.000005 BFGS: 31 13:12:15 -193.015955 0.000002 BFGS: 32 13:12:16 -193.015955 0.000001 BFGS: 33 13:12:16 -193.015955 0.000000 BFGS: 34 13:12:16 -193.015955 0.000000 BFGS: 35 13:12:16 -193.015955 0.000000 BFGS: 36 13:12:16 -193.015955 0.000000 BFGS: 37 13:12:16 -193.015955 0.000000 BFGS: 38 13:12:16 -193.015955 0.000000 BFGS: 39 13:12:16 -193.015955 0.000000 BFGS: 40 13:12:16 -193.015955 0.000000 BFGS: 41 13:12:16 -193.015955 0.000000 BFGS: 42 13:12:17 -193.015955 0.000000 BFGS: 43 13:12:17 -193.015955 0.000000 BFGS: 44 13:12:17 -193.015955 0.000000 BFGS: 45 13:12:17 -193.015955 0.000000 BFGS: 46 13:12:17 -193.015955 0.000000 BFGS: 47 13:12:17 -193.015955 0.000000 BFGS: 48 13:12:17 -193.015955 0.000000 BFGS: 49 13:12:18 -193.015955 0.000000 BFGS: 50 13:12:18 -193.015955 0.000000 BFGS: 51 13:12:18 -193.015955 0.000000 BFGS: 52 13:12:18 -193.015955 0.000000 BFGS: 53 13:12:18 -193.015955 0.000000 Minimization converged after 53 steps. Maximum force component: 9.085069437494065e-09 eV/Angstrom Maximum stress component: 1.8800012065878025e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 2.10821152e-33 9.99990943e-01] [6.66666667e-01 3.33333333e-01 3.33324277e-01] [3.33333333e-01 6.66666667e-01 6.66657610e-01] [0.00000000e+00 0.00000000e+00 1.33324277e-01] [6.66666667e-01 3.33333333e-01 4.66657610e-01] [3.33333333e-01 6.66666667e-01 7.99990943e-01] [1.93704530e-18 0.00000000e+00 3.99990943e-01] [6.66666667e-01 3.33333333e-01 7.33324277e-01] [3.33333333e-01 6.66666667e-01 6.66576101e-02] [0.00000000e+00 0.00000000e+00 5.99990943e-01] [6.66666667e-01 3.33333333e-01 9.33324277e-01] [3.33333333e-01 6.66666667e-01 2.66657610e-01] [0.00000000e+00 1.00000000e+00 8.66657610e-01] [6.66666667e-01 3.33333333e-01 1.99990943e-01] [3.33333333e-01 6.66666667e-01 5.33324277e-01] [0.00000000e+00 0.00000000e+00 4.99909434e-02] [6.66666667e-01 3.33333333e-01 3.83324277e-01] [3.33333333e-01 6.66666667e-01 7.16657610e-01] [0.00000000e+00 0.00000000e+00 1.83324277e-01] [6.66666667e-01 3.33333333e-01 5.16657610e-01] [3.33333333e-01 6.66666667e-01 8.49990943e-01] [0.00000000e+00 0.00000000e+00 4.49990943e-01] [6.66666667e-01 3.33333333e-01 7.83324277e-01] [3.33333333e-01 6.66666667e-01 1.16657610e-01] [0.00000000e+00 0.00000000e+00 6.49990943e-01] [6.66666667e-01 3.33333333e-01 9.83324277e-01] [3.33333333e-01 6.66666667e-01 3.16657610e-01] [0.00000000e+00 1.00000000e+00 9.16657610e-01] [6.66666667e-01 3.33333333e-01 2.49990943e-01] [3.33333333e-01 6.66666667e-01 5.83324277e-01]] cellpar = Cell([[3.0261355268801515, 1.3178651158591852e-19, -2.2774268607277277e-16], [-1.5130677634400758, 2.620710241572819, -7.052703226458537e-16], [-2.7944510826517095e-15, -1.1389271187222835e-14, 37.062439670307924]]) forces = [[-1.37575773e-25 -5.60715290e-25 1.82465302e-09] [-1.37575773e-25 -5.60715519e-25 1.82465302e-09] [-1.37575773e-25 -5.60715519e-25 1.82465302e-09] [ 6.01629401e-25 2.45204521e-24 -7.97933216e-09] [ 6.01629401e-25 2.45204521e-24 -7.97933216e-09] [ 6.01629401e-25 2.45204521e-24 -7.97933216e-09] [ 1.92878650e-25 7.86108930e-25 -2.55812083e-09] [ 1.92878650e-25 7.86108930e-25 -2.55812083e-09] [ 1.92878916e-25 7.86108930e-25 -2.55812083e-09] [-4.00676491e-25 -1.63302669e-24 5.31411996e-09] [-4.00676375e-25 -1.63302681e-24 5.31411996e-09] [-4.00676491e-25 -1.63302669e-24 5.31411996e-09] [-3.42155060e-25 -1.39451243e-24 4.53795786e-09] [-3.42155060e-25 -1.39451243e-24 4.53795786e-09] [-3.42155060e-25 -1.39451243e-24 4.53795786e-09] [-9.47355001e-26 -3.86111000e-25 1.25646456e-09] [-9.47355001e-26 -3.86111000e-25 1.25646456e-09] [-9.47355001e-26 -3.86111000e-25 1.25646456e-09] [ 1.23326526e-25 5.02638696e-25 -1.63566360e-09] [ 1.23326526e-25 5.02638696e-25 -1.63566360e-09] [ 1.23326526e-25 5.02638696e-25 -1.63566360e-09] [ 6.85000295e-25 2.79183779e-24 -9.08506944e-09] [ 6.85000295e-25 2.79183779e-24 -9.08506944e-09] [ 6.85000295e-25 2.79183779e-24 -9.08506944e-09] [-1.32433385e-25 -5.39755285e-25 1.75644669e-09] [-1.32433385e-25 -5.39755285e-25 1.75644669e-09] [-1.32433385e-25 -5.39755285e-25 1.75644669e-09] [-4.95258112e-25 -2.01851067e-24 6.56854408e-09] [-4.95258145e-25 -2.01851067e-24 6.56854408e-09] [-4.95258145e-25 -2.01851067e-24 6.56854408e-09]] stress = [-8.00434060e-11 -8.00434060e-11 1.88000121e-10 8.38501110e-25 -1.38503769e-24 3.39316355e-26] energy per atom = -6.433865163222397 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0