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 09:37:15 -72.099839 0.540202 BFGS: 1 09:37:15 -72.143873 0.348447 BFGS: 2 09:37:15 -72.172823 0.336550 BFGS: 3 09:37:16 -72.178728 0.343802 BFGS: 4 09:37:16 -72.202207 0.345465 BFGS: 5 09:37:16 -72.214622 0.317791 BFGS: 6 09:37:16 -72.227287 0.260595 BFGS: 7 09:37:16 -72.235934 0.212924 BFGS: 8 09:37:16 -72.247024 0.195678 BFGS: 9 09:37:16 -72.255740 0.176418 BFGS: 10 09:37:16 -72.262940 0.176157 BFGS: 11 09:37:16 -72.267623 0.106384 BFGS: 12 09:37:16 -72.270254 0.093898 BFGS: 13 09:37:16 -72.272388 0.108835 BFGS: 14 09:37:16 -72.274846 0.122683 BFGS: 15 09:37:16 -72.277109 0.125196 BFGS: 16 09:37:16 -72.278605 0.115227 BFGS: 17 09:37:16 -72.279368 0.102180 BFGS: 18 09:37:16 -72.279924 0.090355 BFGS: 19 09:37:16 -72.280727 0.074392 BFGS: 20 09:37:16 -72.281875 0.082119 BFGS: 21 09:37:17 -72.283309 0.082341 BFGS: 22 09:37:17 -72.284737 0.059724 BFGS: 23 09:37:17 -72.285791 0.071608 BFGS: 24 09:37:17 -72.286333 0.070381 BFGS: 25 09:37:17 -72.286617 0.063803 BFGS: 26 09:37:17 -72.286888 0.055383 BFGS: 27 09:37:17 -72.287312 0.046644 BFGS: 28 09:37:17 -72.288030 0.067194 BFGS: 29 09:37:17 -72.289014 0.065427 BFGS: 30 09:37:17 -72.289891 0.055490 BFGS: 31 09:37:17 -72.290355 0.034366 BFGS: 32 09:37:17 -72.290561 0.029386 BFGS: 33 09:37:17 -72.290713 0.028633 BFGS: 34 09:37:17 -72.290856 0.029142 BFGS: 35 09:37:17 -72.290992 0.032016 BFGS: 36 09:37:17 -72.291169 0.035122 BFGS: 37 09:37:17 -72.291486 0.053244 BFGS: 38 09:37:17 -72.292084 0.077819 BFGS: 39 09:37:17 -72.292967 0.084339 BFGS: 40 09:37:17 -72.293731 0.055693 BFGS: 41 09:37:17 -72.294054 0.015714 BFGS: 42 09:37:17 -72.294104 0.005656 BFGS: 43 09:37:17 -72.294107 0.001956 BFGS: 44 09:37:17 -72.294107 0.000494 BFGS: 45 09:37:18 -72.294107 0.000116 BFGS: 46 09:37:18 -72.294107 0.000022 BFGS: 47 09:37:18 -72.294107 0.000008 BFGS: 48 09:37:18 -72.294107 0.000003 BFGS: 49 09:37:18 -72.294107 0.000000 BFGS: 50 09:37:18 -72.294107 0.000000 BFGS: 51 09:37:18 -72.294107 0.000000 BFGS: 52 09:37:18 -72.294107 0.000000 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