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: Sim_LAMMPS_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_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 16:18:28 -72.099839 0.5402 BFGS: 1 16:18:28 -72.143873 0.3484 BFGS: 2 16:18:28 -72.172823 0.3366 BFGS: 3 16:18:28 -72.178728 0.3438 BFGS: 4 16:18:28 -72.202207 0.3455 BFGS: 5 16:18:28 -72.214622 0.3178 BFGS: 6 16:18:28 -72.227287 0.2606 BFGS: 7 16:18:28 -72.235934 0.2129 BFGS: 8 16:18:28 -72.247024 0.1957 BFGS: 9 16:18:28 -72.255740 0.1764 BFGS: 10 16:18:28 -72.262940 0.1762 BFGS: 11 16:18:28 -72.267623 0.1064 BFGS: 12 16:18:28 -72.270254 0.0939 BFGS: 13 16:18:28 -72.272388 0.1088 BFGS: 14 16:18:28 -72.274846 0.1227 BFGS: 15 16:18:28 -72.277109 0.1252 BFGS: 16 16:18:28 -72.278605 0.1152 BFGS: 17 16:18:28 -72.279368 0.1022 BFGS: 18 16:18:28 -72.279924 0.0904 BFGS: 19 16:18:28 -72.280727 0.0744 BFGS: 20 16:18:28 -72.281875 0.0821 BFGS: 21 16:18:28 -72.283309 0.0823 BFGS: 22 16:18:28 -72.284737 0.0597 BFGS: 23 16:18:28 -72.285791 0.0716 BFGS: 24 16:18:28 -72.286333 0.0704 BFGS: 25 16:18:28 -72.286617 0.0638 BFGS: 26 16:18:28 -72.286888 0.0554 BFGS: 27 16:18:28 -72.287312 0.0466 BFGS: 28 16:18:28 -72.288030 0.0672 BFGS: 29 16:18:28 -72.289014 0.0654 BFGS: 30 16:18:28 -72.289891 0.0555 BFGS: 31 16:18:28 -72.290355 0.0344 BFGS: 32 16:18:28 -72.290561 0.0294 BFGS: 33 16:18:28 -72.290713 0.0286 BFGS: 34 16:18:28 -72.290856 0.0291 BFGS: 35 16:18:28 -72.290992 0.0320 BFGS: 36 16:18:28 -72.291169 0.0351 BFGS: 37 16:18:28 -72.291486 0.0532 BFGS: 38 16:18:28 -72.292084 0.0778 BFGS: 39 16:18:28 -72.292967 0.0843 BFGS: 40 16:18:28 -72.293731 0.0557 BFGS: 41 16:18:28 -72.294054 0.0157 BFGS: 42 16:18:28 -72.294104 0.0057 BFGS: 43 16:18:28 -72.294107 0.0020 BFGS: 44 16:18:28 -72.294107 0.0005 BFGS: 45 16:18:28 -72.294107 0.0001 BFGS: 46 16:18:28 -72.294107 0.0000 BFGS: 47 16:18:28 -72.294107 0.0000 BFGS: 48 16:18:28 -72.294107 0.0000 BFGS: 49 16:18:28 -72.294107 0.0000 BFGS: 50 16:18:28 -72.294107 0.0000 BFGS: 51 16:18:28 -72.294107 0.0000 BFGS: 52 16:18:28 -72.294107 0.0000 Minimization converged after 52 steps. Maximum force component: 3.771169283425871e-09 eV/Angstrom Maximum stress component: 3.8829277522980134e-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 = [[9.43425453e-01 0.00000000e+00 8.69259908e-01] [5.65745474e-02 2.46249155e-35 1.30740092e-01] [4.43425453e-01 5.00000000e-01 8.69259908e-01] [5.56574547e-01 5.00000000e-01 1.30740092e-01] [4.42580337e-01 3.44748817e-34 6.54681276e-01] [5.57419663e-01 0.00000000e+00 3.45318724e-01] [9.42580337e-01 5.00000000e-01 6.54681276e-01] [5.74196632e-02 5.00000000e-01 3.45318724e-01] [7.89485402e-01 0.00000000e+00 4.78567088e-02] [2.10514598e-01 0.00000000e+00 9.52143291e-01] [2.89485402e-01 5.00000000e-01 4.78567088e-02] [7.10514598e-01 5.00000000e-01 9.52143291e-01] [2.74231300e-01 0.00000000e+00 5.87040097e-01] [7.25768700e-01 0.00000000e+00 4.12959903e-01] [7.74231300e-01 5.00000000e-01 5.87040097e-01] [2.25768700e-01 5.00000000e-01 4.12959903e-01]] cellpar = Cell([[13.904280075265705, -8.557878313582741e-19, -0.2840788497935774], [-2.3405075463948987e-19, 3.910531071161623, -5.78381628901037e-19], [0.6267863259707899, -1.0009885038725776e-18, 6.15005595708584]]) forces = [[-4.37018997e-10 8.32838065e-29 -3.52142375e-10] [ 4.37018997e-10 -8.32838065e-29 3.52142375e-10] [-4.37018997e-10 8.32838065e-29 -3.52142375e-10] [ 4.37018997e-10 -8.32838065e-29 3.52142375e-10] [-3.77116928e-09 3.64254662e-29 1.33012720e-09] [ 3.77116928e-09 -3.64254662e-29 -1.33012720e-09] [-3.77116928e-09 3.64254662e-29 1.33012720e-09] [ 3.77116928e-09 -3.64254662e-29 -1.33012720e-09] [ 3.93333083e-10 9.50483717e-29 -7.71709238e-10] [-3.93333083e-10 -9.50483717e-29 7.71709238e-10] [ 3.93333083e-10 9.50483717e-29 -7.71709238e-10] [-3.93333083e-10 -9.50483717e-29 7.71709238e-10] [ 6.05923152e-10 -8.60443333e-29 2.99798500e-10] [-6.05923152e-10 8.60443333e-29 -2.99798500e-10] [ 6.05923152e-10 -8.60443333e-29 2.99798500e-10] [-6.05923152e-10 8.60443333e-29 -2.99798500e-10]] stress = [ 1.60848502e-11 -3.54558297e-11 -2.53635120e-11 -9.63525346e-27 3.88292775e-11 -4.95306199e-27] energy per atom = -4.518381716454638 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0