element(s): ['C', 'Si'] AFLOW prototype label: AB_hP20_156_4a3b3c_4a3b3c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0941', '8.1799231', '0.27491466', '0.4748928', '0.67489327', '0.87501291', '0.80001665', '0.59995858', '0.39995549', '0.19990981', '0.17501274', '0.57517517', '0.9749142', '0.89991171', '0.49997354', '0.10001454', '0.77517566', '0.37517381', '0.075175348', '0.29997456', '0.99997257', '0.69997199'] model name: Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.27491466] [0. 0. 0.4748928 ] [0. 0. 0.67489327] [0. 0. 0.87501291] [0.33333333 0.66666667 0.17501274] [0.33333333 0.66666667 0.57517517] [0.33333333 0.66666667 0.9749142 ] [0.66666667 0.33333333 0.77517566] [0.66666667 0.33333333 0.37517381] [0.66666667 0.33333333 0.07517535] [0. 0. 0.80001665] [0. 0. 0.59995858] [0. 0. 0.39995549] [0. 0. 0.19990981] [0.33333333 0.66666667 0.89991171] [0.33333333 0.66666667 0.49997354] [0.33333333 0.66666667 0.10001454] [0.66666667 0.33333333 0.29997456] [0.66666667 0.33333333 0.99997257] [0.66666667 0.33333333 0.69997199]] spacegroup = 156 cell = [[3.0941, 0, 0], [-1.54705, 2.6795692018494, 0], [0, 0, 25.3095]] ========================================= Step Time Energy fmax BFGS: 0 11:42:37 -126.755553 0.248017 BFGS: 1 11:42:37 -126.759221 0.221995 BFGS: 2 11:42:37 -126.762911 0.187052 BFGS: 3 11:42:37 -126.766362 0.176063 BFGS: 4 11:42:37 -126.772979 0.252144 BFGS: 5 11:42:37 -126.778667 0.199349 BFGS: 6 11:42:37 -126.782146 0.081389 BFGS: 7 11:42:37 -126.783150 0.054748 BFGS: 8 11:42:37 -126.783370 0.029278 BFGS: 9 11:42:37 -126.783424 0.016811 BFGS: 10 11:42:37 -126.783443 0.008109 BFGS: 11 11:42:37 -126.783450 0.006498 BFGS: 12 11:42:37 -126.783454 0.005997 BFGS: 13 11:42:37 -126.783457 0.005691 BFGS: 14 11:42:37 -126.783461 0.005649 BFGS: 15 11:42:37 -126.783468 0.007294 BFGS: 16 11:42:37 -126.783474 0.006058 BFGS: 17 11:42:37 -126.783478 0.003637 BFGS: 18 11:42:37 -126.783479 0.001810 BFGS: 19 11:42:37 -126.783480 0.001836 BFGS: 20 11:42:37 -126.783480 0.001651 BFGS: 21 11:42:37 -126.783480 0.000921 BFGS: 22 11:42:37 -126.783481 0.000376 BFGS: 23 11:42:37 -126.783481 0.000107 BFGS: 24 11:42:37 -126.783481 0.000026 BFGS: 25 11:42:37 -126.783481 0.000010 BFGS: 26 11:42:37 -126.783481 0.000005 BFGS: 27 11:42:37 -126.783481 0.000007 BFGS: 28 11:42:37 -126.783481 0.000010 BFGS: 29 11:42:37 -126.783481 0.000010 BFGS: 30 11:42:37 -126.783481 0.000006 BFGS: 31 11:42:37 -126.783481 0.000003 BFGS: 32 11:42:37 -126.783481 0.000001 BFGS: 33 11:42:37 -126.783481 0.000001 BFGS: 34 11:42:37 -126.783481 0.000001 BFGS: 35 11:42:37 -126.783481 0.000001 BFGS: 36 11:42:37 -126.783481 0.000000 BFGS: 37 11:42:37 -126.783481 0.000000 BFGS: 38 11:42:37 -126.783481 0.000000 BFGS: 39 11:42:37 -126.783481 0.000000 BFGS: 40 11:42:37 -126.783481 0.000000 BFGS: 41 11:42:37 -126.783481 0.000000 BFGS: 42 11:42:37 -126.783481 0.000000 BFGS: 43 11:42:37 -126.783481 0.000000 BFGS: 44 11:42:37 -126.783481 0.000000 BFGS: 45 11:42:37 -126.783481 0.000000 BFGS: 46 11:42:37 -126.783481 0.000000 Minimization converged after 46 steps. Maximum force component: 9.507881509884797e-09 eV/Angstrom Maximum stress component: 4.225813384689342e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 2.85095768e-50 2.75000000e-01] [7.97766322e-36 0.00000000e+00 4.75000000e-01] [8.33817326e-36 0.00000000e+00 6.75000000e-01] [0.00000000e+00 7.92970428e-36 8.75000000e-01] [3.33333333e-01 6.66666667e-01 1.75000000e-01] [3.33333333e-01 6.66666667e-01 5.75000000e-01] [3.33333333e-01 6.66666667e-01 9.75000000e-01] [6.66666667e-01 3.33333333e-01 7.75000000e-01] [6.66666667e-01 3.33333333e-01 3.75000000e-01] [6.66666667e-01 3.33333333e-01 7.50000004e-02] [0.00000000e+00 7.87596581e-36 8.00000000e-01] [0.00000000e+00 1.42619282e-36 6.00000000e-01] [0.00000000e+00 1.89643169e-36 4.00000000e-01] [2.05191110e-37 0.00000000e+00 2.00000000e-01] [3.33333333e-01 6.66666667e-01 9.00000000e-01] [3.33333333e-01 6.66666667e-01 5.00000000e-01] [3.33333333e-01 6.66666667e-01 1.00000000e-01] [6.66666667e-01 3.33333333e-01 3.00000000e-01] [6.66666667e-01 3.33333333e-01 3.81629395e-10] [6.66666667e-01 3.33333333e-01 7.00000000e-01]] cellpar = Cell([[3.08251038489964, 3.047842184701075e-19, 3.4991223195316264e-41], [-1.54125519244982, 2.6695323007524387, 2.561092419994216e-39], [2.8578680546764545e-40, -2.24789401914021e-38, 25.168591898963843]]) forces = [[-4.05278655e-31 3.50981611e-31 -2.66771938e-09] [-1.62111462e-30 1.40392644e-30 8.98645033e-09] [-4.05278655e-31 3.50981611e-31 -6.54756777e-09] [-1.94362894e-51 1.52878712e-49 -1.71170966e-10] [-1.29168095e-51 1.01598878e-49 -1.13755394e-10] [ 2.41966528e-50 -1.90321982e-48 2.13094400e-09] [ 4.87265053e-50 -3.83264790e-48 4.29123215e-09] [-4.05278655e-31 3.50981611e-31 -2.25755265e-09] [-9.31769689e-50 7.32895806e-48 -8.20588306e-09] [-1.75992863e-50 1.38429520e-48 -1.54992899e-09] [-4.05278655e-31 3.50981611e-31 5.44299125e-09] [-2.62967744e-51 2.06840766e-49 -2.31589692e-10] [ 4.05278655e-31 -3.50981611e-31 3.77678361e-10] [-1.31706152e-50 1.03595221e-48 -1.15990603e-09] [-4.73103884e-51 3.72126134e-49 -4.16651796e-10] [ 1.07961029e-49 -8.49181792e-48 9.50788151e-09] [ 8.25533598e-51 -6.49334399e-49 7.27028604e-10] [-4.05278655e-31 3.50981611e-31 -4.47331211e-09] [ 5.12776089e-50 -4.03330833e-48 4.51590202e-09] [-4.05278655e-31 3.50981611e-31 -8.18507476e-09]] stress = [ 4.22581338e-11 4.22581338e-11 1.20522664e-11 -2.23465014e-48 -7.83763653e-49 -1.60946047e-26] energy per atom = -6.339174030309961 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0