element(s): ['Si', 'Ti'] AFLOW prototype label: AB_oI8_71_e_g Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4016', '1.4922616', '0.54328347', '0.22281201', '0.29585458'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Ti'] representative atom coordinates = [[0.22281201 0. 0. ] [0. 0.29585458 0. ]] spacegroup = 71 cell = [[5.4016, 0, 0], [0, 8.0606, 0], [0, 0, 2.9346]] ========================================= Step Time Energy fmax BFGS: 0 14:42:01 -48.449392 3.704830 BFGS: 1 14:42:01 -49.053969 1.912317 BFGS: 2 14:42:01 -49.348003 1.244552 BFGS: 3 14:42:01 -49.437379 1.040838 BFGS: 4 14:42:01 -49.515277 0.882595 BFGS: 5 14:42:01 -49.574005 0.758969 BFGS: 6 14:42:01 -49.616483 0.618519 BFGS: 7 14:42:01 -49.647926 0.464055 BFGS: 8 14:42:01 -49.676415 0.509485 BFGS: 9 14:42:01 -49.705947 0.485089 BFGS: 10 14:42:01 -49.739185 0.404127 BFGS: 11 14:42:01 -49.768304 0.354371 BFGS: 12 14:42:01 -49.785240 0.291903 BFGS: 13 14:42:01 -49.790286 0.241820 BFGS: 14 14:42:01 -49.795112 0.172081 BFGS: 15 14:42:01 -49.800140 0.123053 BFGS: 16 14:42:01 -49.802152 0.058037 BFGS: 17 14:42:01 -49.802522 0.019311 BFGS: 18 14:42:01 -49.802553 0.003987 BFGS: 19 14:42:01 -49.802555 0.001990 BFGS: 20 14:42:01 -49.802555 0.002000 BFGS: 21 14:42:01 -49.802555 0.002017 BFGS: 22 14:42:01 -49.802555 0.001936 BFGS: 23 14:42:01 -49.802556 0.001565 BFGS: 24 14:42:01 -49.802556 0.000818 BFGS: 25 14:42:01 -49.802557 0.000402 BFGS: 26 14:42:01 -49.802557 0.000105 BFGS: 27 14:42:01 -49.802557 0.000010 BFGS: 28 14:42:01 -49.802557 0.000001 BFGS: 29 14:42:01 -49.802557 0.000000 BFGS: 30 14:42:01 -49.802557 0.000000 BFGS: 31 14:42:01 -49.802557 0.000000 Minimization converged after 31 steps. Maximum force component: 2.7041928292968753e-09 eV/Angstrom Maximum stress component: 2.6257561322036573e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[2.47917119e-01 0.00000000e+00 0.00000000e+00] [7.52082881e-01 0.00000000e+00 1.00000000e+00] [7.47917119e-01 5.00000000e-01 5.00000000e-01] [2.52082881e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 2.91290965e-01 1.00000000e+00] [3.35673794e-17 7.08709035e-01 1.00000000e+00] [5.00000000e-01 7.91290965e-01 5.00000000e-01] [5.00000000e-01 2.08709035e-01 5.00000000e-01]] cellpar = Cell([[5.666823951598408, 1.103951349005523e-16, 1.5872939016500614e-15], [-7.651181074558583e-16, 7.491991782401713, -2.454179554620895e-16], [-1.9658490966323706e-31, -6.568467205686991e-18, 2.99687062899236]]) forces = [[ 2.49649286e-09 4.86340618e-26 6.99275424e-25] [-2.49649286e-09 -4.86340618e-26 -6.99274925e-25] [ 2.49649286e-09 4.86340618e-26 6.99275220e-25] [-2.49649286e-09 -4.86340618e-26 -6.99275073e-25] [ 2.76165132e-25 -2.70419283e-09 8.85822482e-26] [-2.76165132e-25 2.70419283e-09 -8.85822482e-26] [ 2.76165132e-25 -2.70419283e-09 8.85823959e-26] [-2.76165132e-25 2.70419283e-09 -8.85824698e-26]] stress = [ 3.19921088e-11 1.43806375e-10 2.62575613e-10 8.35057196e-26 1.45158588e-33 -2.24027298e-26] energy per atom = -6.225319589495426 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0