element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 16:18:29 -70.243532 6.1908 BFGS: 1 16:18:29 -71.089435 1.4243 BFGS: 2 16:18:29 -71.216756 1.0092 BFGS: 3 16:18:29 -71.207306 2.3895 BFGS: 4 16:18:29 -71.302968 0.6480 BFGS: 5 16:18:29 -71.316156 0.2965 BFGS: 6 16:18:29 -71.321505 0.3201 BFGS: 7 16:18:29 -71.332251 0.2457 BFGS: 8 16:18:29 -71.338367 0.1933 BFGS: 9 16:18:29 -71.347791 0.1759 BFGS: 10 16:18:29 -71.355639 0.2405 BFGS: 11 16:18:29 -71.361370 0.1945 BFGS: 12 16:18:29 -71.364537 0.0901 BFGS: 13 16:18:29 -71.366687 0.0866 BFGS: 14 16:18:29 -71.368040 0.0848 BFGS: 15 16:18:29 -71.368823 0.0652 BFGS: 16 16:18:29 -71.369347 0.0770 BFGS: 17 16:18:29 -71.369917 0.1007 BFGS: 18 16:18:29 -71.370503 0.0980 BFGS: 19 16:18:29 -71.370915 0.0650 BFGS: 20 16:18:29 -71.371136 0.0314 BFGS: 21 16:18:29 -71.371310 0.0388 BFGS: 22 16:18:29 -71.371539 0.0528 BFGS: 23 16:18:29 -71.371790 0.0481 BFGS: 24 16:18:29 -71.371960 0.0269 BFGS: 25 16:18:29 -71.372026 0.0264 BFGS: 26 16:18:29 -71.372055 0.0253 BFGS: 27 16:18:29 -71.372086 0.0233 BFGS: 28 16:18:29 -71.372137 0.0194 BFGS: 29 16:18:29 -71.372208 0.0195 BFGS: 30 16:18:29 -71.372284 0.0152 BFGS: 31 16:18:29 -71.372333 0.0118 BFGS: 32 16:18:29 -71.372350 0.0071 BFGS: 33 16:18:29 -71.372354 0.0023 BFGS: 34 16:18:29 -71.372355 0.0013 BFGS: 35 16:18:29 -71.372355 0.0008 BFGS: 36 16:18:29 -71.372355 0.0007 BFGS: 37 16:18:29 -71.372355 0.0008 BFGS: 38 16:18:29 -71.372355 0.0009 BFGS: 39 16:18:29 -71.372355 0.0013 BFGS: 40 16:18:29 -71.372355 0.0014 BFGS: 41 16:18:29 -71.372355 0.0009 BFGS: 42 16:18:29 -71.372356 0.0003 BFGS: 43 16:18:29 -71.372356 0.0001 BFGS: 44 16:18:30 -71.372356 0.0000 BFGS: 45 16:18:30 -71.372356 0.0000 BFGS: 46 16:18:30 -71.372356 0.0000 BFGS: 47 16:18:30 -71.372356 0.0000 BFGS: 48 16:18:30 -71.372356 0.0000 BFGS: 49 16:18:30 -71.372356 0.0000 BFGS: 50 16:18:30 -71.372356 0.0000 BFGS: 51 16:18:30 -71.372356 0.0000 BFGS: 52 16:18:30 -71.372356 0.0000 Minimization converged after 52 steps. Maximum force component: 5.475461091475343e-09 eV/Angstrom Maximum stress component: 5.1278083774217726e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.43445256e-01 2.24851725e-34 8.72262827e-01] [5.65547441e-02 4.99670501e-35 1.27737173e-01] [4.43445256e-01 5.00000000e-01 8.72262827e-01] [5.56554744e-01 5.00000000e-01 1.27737173e-01] [4.42434886e-01 2.24851725e-34 6.52805019e-01] [5.57565114e-01 5.12162263e-34 3.47194981e-01] [9.42434886e-01 5.00000000e-01 6.52805019e-01] [5.75651144e-02 5.00000000e-01 3.47194981e-01] [7.88252452e-01 8.88476609e-34 5.88873146e-02] [2.11747548e-01 0.00000000e+00 9.41112685e-01] [2.88252452e-01 5.00000000e-01 5.88873146e-02] [7.11747548e-01 5.00000000e-01 9.41112685e-01] [2.75355315e-01 4.99670501e-34 5.83453406e-01] [7.24644685e-01 1.24917625e-34 4.16546594e-01] [7.75355315e-01 5.00000000e-01 5.83453406e-01] [2.24644685e-01 5.00000000e-01 4.16546594e-01]] cellpar = Cell([[13.927284244286488, 1.2760937617587104e-18, -0.20074790090826666], [3.2453669857648845e-19, 3.8543999318842395, -5.555989551384627e-19], [0.6681665508853631, -8.560285675643803e-19, 6.29584524698221]]) forces = [[ 1.41822435e-09 -2.92256334e-28 2.88223849e-09] [-1.41822435e-09 2.92303843e-28 -2.88223849e-09] [ 1.41822435e-09 -2.92303843e-28 2.88223849e-09] [-1.41822435e-09 2.92303843e-28 -2.88223849e-09] [-1.75307134e-09 -1.65130475e-28 5.62342950e-11] [ 1.75307134e-09 1.65130475e-28 -5.62342950e-11] [-1.75307134e-09 -1.65154229e-28 5.62342950e-11] [ 1.75307134e-09 1.65130475e-28 -5.62342950e-11] [ 9.09388138e-10 8.77924695e-28 -5.47546109e-09] [-9.09388138e-10 -8.77948450e-28 5.47546109e-09] [ 9.09388138e-10 8.77924695e-28 -5.47546109e-09] [-9.09388138e-10 -8.77924695e-28 5.47546109e-09] [ 1.03740633e-09 8.43413868e-28 -5.15943355e-09] [-1.03740633e-09 -8.43413868e-28 5.15943355e-09] [ 1.03740633e-09 8.43413868e-28 -5.15943355e-09] [-1.03740633e-09 -8.43461377e-28 5.15943355e-09]] stress = [ 1.68452357e-11 2.83505255e-11 -5.08389831e-11 -1.84502055e-26 5.12780838e-11 1.86039610e-26] energy per atom = -4.460772223367229 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0