element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 15:17:35 -182.163516 0.2895 BFGS: 1 15:17:36 -182.167925 0.2851 BFGS: 2 15:17:36 -182.199437 0.2337 BFGS: 3 15:17:36 -182.211630 0.2195 BFGS: 4 15:17:36 -182.229730 0.2125 BFGS: 5 15:17:37 -182.247182 0.1574 BFGS: 6 15:17:37 -182.261424 0.1235 BFGS: 7 15:17:37 -182.267330 0.1205 BFGS: 8 15:17:37 -182.274504 0.1271 BFGS: 9 15:17:37 -182.282026 0.1081 BFGS: 10 15:17:37 -182.289014 0.0827 BFGS: 11 15:17:37 -182.292561 0.0549 BFGS: 12 15:17:37 -182.293800 0.0348 BFGS: 13 15:17:37 -182.294207 0.0196 BFGS: 14 15:17:37 -182.294381 0.0205 BFGS: 15 15:17:37 -182.294458 0.0204 BFGS: 16 15:17:37 -182.294507 0.0199 BFGS: 17 15:17:37 -182.294549 0.0195 BFGS: 18 15:17:37 -182.294582 0.0193 BFGS: 19 15:17:38 -182.294610 0.0192 BFGS: 20 15:17:38 -182.294645 0.0190 BFGS: 21 15:17:38 -182.294705 0.0182 BFGS: 22 15:17:38 -182.294813 0.0176 BFGS: 23 15:17:38 -182.294990 0.0232 BFGS: 24 15:17:38 -182.295218 0.0318 BFGS: 25 15:17:38 -182.295406 0.0262 BFGS: 26 15:17:38 -182.295489 0.0115 BFGS: 27 15:17:38 -182.295509 0.0033 BFGS: 28 15:17:38 -182.295514 0.0021 BFGS: 29 15:17:38 -182.295516 0.0014 BFGS: 30 15:17:38 -182.295517 0.0012 BFGS: 31 15:17:38 -182.295517 0.0007 BFGS: 32 15:17:39 -182.295517 0.0003 BFGS: 33 15:17:39 -182.295517 0.0002 BFGS: 34 15:17:39 -182.295517 0.0000 BFGS: 35 15:17:39 -182.295517 0.0000 BFGS: 36 15:17:39 -182.295517 0.0000 BFGS: 37 15:17:39 -182.295517 0.0000 BFGS: 38 15:17:39 -182.295517 0.0000 BFGS: 39 15:17:39 -182.295517 0.0000 Minimization converged after 39 steps. Maximum force component: 1.6931736603054141e-09 eV/Angstrom Maximum stress component: 2.150715339620711e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 6.12284390e-01] [6.66666663e-01 3.33333337e-01 6.12284390e-01] [6.66666663e-01 3.33333337e-01 3.87715610e-01] [3.33333330e-01 6.66666670e-01 3.87715610e-01] [7.57524153e-01 3.33333361e-09 2.81629955e-36] [9.99999997e-01 7.57524160e-01 1.92816890e-36] [2.42475840e-01 2.42475847e-01 3.07810790e-36] [2.42475840e-01 3.33333361e-09 8.87551208e-37] [9.99999997e-01 2.42475847e-01 0.00000000e+00] [7.57524153e-01 7.57524160e-01 0.00000000e+00] [8.67366271e-01 7.34732551e-01 5.00000000e-01] [2.65267449e-01 1.32633729e-01 5.00000000e-01] [8.67366271e-01 1.32633729e-01 5.00000000e-01] [1.32633723e-01 2.65267456e-01 5.00000000e-01] [7.34732544e-01 8.67366277e-01 5.00000000e-01] [1.32633723e-01 8.67366277e-01 5.00000000e-01] [3.80800814e-01 3.33333361e-09 8.13326176e-01] [9.99999997e-01 3.80800820e-01 8.13326176e-01] [6.19199180e-01 6.19199186e-01 8.13326176e-01] [6.19199180e-01 3.33333361e-09 8.13326176e-01] [9.99999997e-01 6.19199186e-01 8.13326176e-01] [3.80800814e-01 3.80800820e-01 8.13326176e-01] [9.99999997e-01 3.80800820e-01 1.86673824e-01] [3.80800814e-01 3.33333361e-09 1.86673824e-01] [6.19199180e-01 6.19199186e-01 1.86673824e-01] [9.99999997e-01 6.19199186e-01 1.86673824e-01] [6.19199180e-01 3.33333361e-09 1.86673824e-01] [3.80800814e-01 3.80800820e-01 1.86673824e-01] [7.90883269e-01 5.81766548e-01 6.87633581e-01] [4.18233452e-01 2.09116731e-01 6.87633581e-01] [7.90883269e-01 2.09116731e-01 6.87633581e-01] [2.09116724e-01 4.18233459e-01 6.87633581e-01] [5.81766541e-01 7.90883276e-01 6.87633581e-01] [2.09116724e-01 7.90883276e-01 6.87633581e-01] [5.81766541e-01 7.90883276e-01 3.12366419e-01] [2.09116724e-01 4.18233459e-01 3.12366419e-01] [2.09116724e-01 7.90883276e-01 3.12366419e-01] [4.18233452e-01 2.09116731e-01 3.12366419e-01] [7.90883269e-01 5.81766548e-01 3.12366419e-01] [7.90883269e-01 2.09116731e-01 3.12366419e-01]] cellpar = Cell([[10.11987934236351, 9.03170120266919e-18, 4.692432557681972e-39], [-5.059939671181755, 8.76407259372016, -1.5929722728439397e-37], [9.087131018426427e-38, 6.500790555407257e-37, 10.337377032451416]]) forces = [[-3.32632382e-31 1.06180507e-46 1.69317366e-09] [ 8.31580956e-31 2.88068093e-31 1.69317366e-09] [-3.32632382e-31 -1.06774236e-46 -1.69317366e-09] [-1.48839409e-47 -8.64204280e-31 -1.69317366e-09] [ 9.26064943e-10 8.26198254e-28 4.29402085e-49] [-4.63032471e-10 8.01995766e-10 -1.45772072e-47] [-4.63032471e-10 -8.01995766e-10 1.41478051e-47] [-9.26064943e-10 -8.26486322e-28 -4.29402085e-49] [ 4.63032471e-10 -8.01995766e-10 1.45772072e-47] [ 4.63032471e-10 8.01995766e-10 -1.41478051e-47] [ 9.52345789e-26 1.60388214e-09 -8.49453396e-32] [-1.38900267e-09 -8.01941068e-10 8.49453396e-32] [ 1.38900267e-09 -8.01941068e-10 1.50055858e-47] [ 1.11560574e-25 -1.60388214e-09 2.87230531e-47] [ 1.38900267e-09 8.01941068e-10 -1.37174674e-47] [-1.38900267e-09 8.01941068e-10 -8.49453396e-32] [-1.19225000e-09 -1.06397681e-27 -7.06852213e-10] [ 5.96124999e-10 -1.03251879e-09 -7.06852213e-10] [ 5.96124999e-10 1.03251879e-09 -7.06852213e-10] [ 1.19225000e-09 1.06289655e-27 -7.06852213e-10] [-5.96124999e-10 1.03251879e-09 -7.06852213e-10] [-5.96124999e-10 -1.03251879e-09 -7.06852213e-10] [ 5.96124999e-10 -1.03251879e-09 7.06852213e-10] [-1.19225000e-09 -1.06347269e-27 7.06852213e-10] [ 5.96124999e-10 1.03251879e-09 7.06852213e-10] [-5.96124999e-10 1.03251879e-09 7.06852213e-10] [ 1.19225000e-09 1.06404883e-27 7.06852213e-10] [-5.96124999e-10 -1.03251879e-09 7.06852213e-10] [ 3.58009453e-26 -1.56614789e-09 8.11772401e-10] [ 1.35632386e-09 7.83073944e-10 8.11772401e-10] [-1.35632386e-09 7.83073944e-10 8.11772401e-10] [ 3.56588179e-25 1.56614789e-09 8.11772401e-10] [-1.35632386e-09 -7.83073944e-10 8.11772401e-10] [ 1.35632386e-09 -7.83073944e-10 8.11772401e-10] [-1.35632386e-09 -7.83073944e-10 -8.11772401e-10] [ 2.25791804e-25 1.56614789e-09 -8.11772401e-10] [ 1.35632386e-09 -7.83073944e-10 -8.11772401e-10] [ 1.35632386e-09 7.83073944e-10 -8.11772401e-10] [-1.49793026e-25 -1.56614789e-09 -8.11772401e-10] [-1.35632386e-09 7.83073944e-10 -8.11772401e-10]] stress = [ 9.43248679e-12 9.43248679e-12 -2.15071534e-11 3.62804670e-33 1.25679224e-33 4.57333223e-27] energy per atom = -4.557387925657158 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0