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 15:27:38 -126.755553 0.2480 BFGS: 1 15:27:38 -126.759221 0.2220 BFGS: 2 15:27:38 -126.762911 0.1871 BFGS: 3 15:27:38 -126.766362 0.1761 BFGS: 4 15:27:38 -126.772979 0.2521 BFGS: 5 15:27:38 -126.778667 0.1993 BFGS: 6 15:27:38 -126.782146 0.0814 BFGS: 7 15:27:38 -126.783150 0.0547 BFGS: 8 15:27:38 -126.783370 0.0293 BFGS: 9 15:27:38 -126.783424 0.0168 BFGS: 10 15:27:38 -126.783443 0.0081 BFGS: 11 15:27:38 -126.783450 0.0065 BFGS: 12 15:27:38 -126.783454 0.0060 BFGS: 13 15:27:38 -126.783457 0.0057 BFGS: 14 15:27:38 -126.783461 0.0056 BFGS: 15 15:27:38 -126.783468 0.0073 BFGS: 16 15:27:38 -126.783474 0.0061 BFGS: 17 15:27:38 -126.783478 0.0036 BFGS: 18 15:27:38 -126.783479 0.0018 BFGS: 19 15:27:38 -126.783480 0.0018 BFGS: 20 15:27:38 -126.783480 0.0017 BFGS: 21 15:27:38 -126.783480 0.0009 BFGS: 22 15:27:38 -126.783481 0.0004 BFGS: 23 15:27:38 -126.783481 0.0001 BFGS: 24 15:27:38 -126.783481 0.0000 BFGS: 25 15:27:38 -126.783481 0.0000 BFGS: 26 15:27:38 -126.783481 0.0000 BFGS: 27 15:27:38 -126.783481 0.0000 BFGS: 28 15:27:38 -126.783481 0.0000 BFGS: 29 15:27:38 -126.783481 0.0000 BFGS: 30 15:27:38 -126.783481 0.0000 BFGS: 31 15:27:38 -126.783481 0.0000 BFGS: 32 15:27:38 -126.783481 0.0000 BFGS: 33 15:27:38 -126.783481 0.0000 BFGS: 34 15:27:38 -126.783481 0.0000 BFGS: 35 15:27:38 -126.783481 0.0000 BFGS: 36 15:27:38 -126.783481 0.0000 BFGS: 37 15:27:38 -126.783481 0.0000 BFGS: 38 15:27:38 -126.783481 0.0000 BFGS: 39 15:27:38 -126.783481 0.0000 BFGS: 40 15:27:38 -126.783481 0.0000 BFGS: 41 15:27:38 -126.783481 0.0000 BFGS: 42 15:27:38 -126.783481 0.0000 BFGS: 43 15:27:38 -126.783481 0.0000 BFGS: 44 15:27:38 -126.783481 0.0000 BFGS: 45 15:27:38 -126.783481 0.0000 BFGS: 46 15:27:38 -126.783481 0.0000 Minimization converged after 46 steps. Maximum force component: 9.507914511264204e-09 eV/Angstrom Maximum stress component: 4.225966968152682e-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 3.13465160e-38 2.75000000e-01] [1.95913908e-36 0.00000000e+00 4.75000000e-01] [4.06727610e-36 0.00000000e+00 6.75000000e-01] [1.73843662e-36 0.00000000e+00 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] [3.50009066e-36 0.00000000e+00 8.00000000e-01] [1.01066111e-36 0.00000000e+00 6.00000000e-01] [0.00000000e+00 0.00000000e+00 4.00000000e-01] [4.13412792e-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([[3.0825103848996416, 3.0478462060536457e-19, 3.8021470707384866e-39], [-1.5412551924498208, 2.669532300752439, 3.87027018371844e-39], [3.1057255862949424e-38, -6.613122110459515e-37, 25.16859189896385]]) forces = [[ 4.05278655e-31 -3.50981611e-31 -2.66766795e-09] [-1.62111462e-30 1.40392644e-30 8.98649041e-09] [-8.07970365e-48 1.72043747e-46 -6.54773766e-09] [-2.11343606e-49 4.50020788e-48 -1.71271441e-10] [-1.40419989e-49 2.99000832e-48 -1.13795418e-10] [-8.10557311e-31 7.01963222e-31 2.13088797e-09] [ 2.02639328e-31 -1.75490806e-31 4.29135394e-09] [-2.78563810e-48 5.93154946e-47 -2.25746244e-09] [-1.01257720e-47 2.15611345e-46 -8.20585777e-09] [-1.91256873e-48 4.07249455e-47 -1.54993287e-09] [ 4.05278655e-31 -3.50981611e-31 5.44290041e-09] [ 8.10557311e-31 -7.01963222e-31 -2.31467068e-10] [ 4.65964829e-49 -9.92194006e-48 3.77614773e-10] [-1.43132256e-48 3.04776150e-47 -1.15993420e-09] [-5.14007169e-49 1.09449212e-47 -4.16547963e-10] [-1.21583597e-30 1.40392644e-30 9.50791451e-09] [ 8.97151812e-49 -1.91033442e-47 7.27045812e-10] [-5.51995711e-48 1.17538235e-46 -4.47333623e-09] [-3.54618824e-31 3.50981611e-31 4.51581001e-09] [-1.01000482e-47 2.15063599e-46 -8.18501134e-09]] stress = [ 4.22596697e-11 4.22596697e-11 1.20539279e-11 -2.87522370e-46 -1.00043307e-46 -6.63407760e-27] energy per atom = -6.3391740303099615 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0