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_Tersoff_1989_SiC__MO_171585019474_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 12:45:32 -123.075716 0.591184 BFGS: 1 12:45:32 -123.089643 0.561441 BFGS: 2 12:45:32 -123.149950 0.434139 BFGS: 3 12:45:32 -123.194033 0.508988 BFGS: 4 12:45:33 -123.230966 0.575005 BFGS: 5 12:45:33 -123.261773 0.518736 BFGS: 6 12:45:33 -123.284027 0.335071 BFGS: 7 12:45:34 -123.291788 0.103894 BFGS: 8 12:45:34 -123.292893 0.041819 BFGS: 9 12:45:34 -123.293247 0.021550 BFGS: 10 12:45:35 -123.293275 0.014805 BFGS: 11 12:45:35 -123.293294 0.007595 BFGS: 12 12:45:35 -123.293298 0.006438 BFGS: 13 12:45:35 -123.293301 0.005556 BFGS: 14 12:45:36 -123.293304 0.005073 BFGS: 15 12:45:36 -123.293308 0.004586 BFGS: 16 12:45:36 -123.293312 0.005661 BFGS: 17 12:45:37 -123.293317 0.005579 BFGS: 18 12:45:37 -123.293319 0.003333 BFGS: 19 12:45:37 -123.293320 0.001501 BFGS: 20 12:45:37 -123.293320 0.001674 BFGS: 21 12:45:37 -123.293320 0.001193 BFGS: 22 12:45:38 -123.293321 0.000697 BFGS: 23 12:45:38 -123.293321 0.000349 BFGS: 24 12:45:38 -123.293321 0.000111 BFGS: 25 12:45:38 -123.293321 0.000045 BFGS: 26 12:45:38 -123.293321 0.000017 BFGS: 27 12:45:38 -123.293321 0.000015 BFGS: 28 12:45:38 -123.293321 0.000018 BFGS: 29 12:45:38 -123.293321 0.000023 BFGS: 30 12:45:38 -123.293321 0.000021 BFGS: 31 12:45:38 -123.293321 0.000010 BFGS: 32 12:45:38 -123.293321 0.000004 BFGS: 33 12:45:39 -123.293321 0.000002 BFGS: 34 12:45:39 -123.293321 0.000002 BFGS: 35 12:45:39 -123.293321 0.000001 BFGS: 36 12:45:39 -123.293321 0.000001 BFGS: 37 12:45:39 -123.293321 0.000000 BFGS: 38 12:45:40 -123.293321 0.000000 BFGS: 39 12:45:40 -123.293321 0.000000 BFGS: 40 12:45:40 -123.293321 0.000000 BFGS: 41 12:45:40 -123.293321 0.000000 BFGS: 42 12:45:40 -123.293321 0.000000 BFGS: 43 12:45:40 -123.293321 0.000000 BFGS: 44 12:45:41 -123.293321 0.000000 BFGS: 45 12:45:41 -123.293321 0.000000 BFGS: 46 12:45:41 -123.293321 0.000000 BFGS: 47 12:45:41 -123.293321 0.000000 Minimization converged after 47 steps. Maximum force component: 8.938833201410645e-09 eV/Angstrom Maximum stress component: 7.202188030690204e-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 2.00617703e-36 2.75000000e-01] [4.00659903e-36 0.00000000e+00 4.75000000e-01] [8.77728038e-37 0.00000000e+00 6.75000000e-01] [0.00000000e+00 1.50247770e-35 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 1.53581331e-36 8.00000000e-01] [1.11541648e-36 0.00000000e+00 6.00000000e-01] [2.01987582e-36 0.00000000e+00 4.00000000e-01] [1.55969006e-36 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 4.05871337e-10] [6.66666667e-01 3.33333333e-01 7.00000000e-01]] cellpar = Cell([[3.0554506062142686, 1.4032034344060515e-19, -2.2110992945973154e-40], [-1.5277253031071343, 2.6460978449901216, -4.453879916897595e-40], [-1.8059088507679922e-39, 8.896861990217493e-38, 24.94764973126329]]) forces = [[ 5.84685508e-49 -2.88047000e-47 -8.07711267e-09] [-2.80745915e-49 1.38310284e-47 3.87835231e-09] [ 3.19979235e-49 -1.57638692e-47 -4.42033930e-09] [-6.47063678e-49 3.18777785e-47 8.93883320e-09] [-4.56333275e-49 2.24813903e-47 6.30399630e-09] [-7.41537062e-50 3.65320370e-48 1.02439317e-09] [-8.03441844e-31 6.95801047e-31 -5.18880430e-09] [-8.03441844e-31 6.95801047e-31 -5.53041685e-09] [ 2.40626712e-49 -1.18545443e-47 -3.32412731e-09] [ 2.60962068e-49 -1.28563715e-47 -3.60504920e-09] [-5.51917741e-49 2.71903866e-47 7.62444377e-09] [-1.60688369e-30 1.39160209e-30 4.02037728e-09] [-3.58841646e-49 1.76784371e-47 4.95720240e-09] [-1.03174985e-49 5.08294538e-48 1.42530637e-09] [ 1.60688369e-30 -1.39160209e-30 3.51632076e-09] [-1.75988444e-49 8.67012142e-48 2.43118475e-09] [-6.02581383e-31 6.95801047e-31 5.72058298e-09] [ 8.03441844e-31 -6.95801047e-31 -6.62597979e-09] [ 3.46627465e-49 -1.70767019e-47 -4.78847012e-09] [ 5.99422185e-49 -2.95307067e-47 -8.28069185e-09]] stress = [ 7.20218803e-11 7.20218803e-11 5.99252560e-11 7.46869826e-34 3.36576613e-47 -6.09616356e-27] energy per atom = -6.1646660302492355 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0