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 15:25:51 -182.163516 0.289496 BFGS: 1 15:25:51 -182.167925 0.285097 BFGS: 2 15:25:52 -182.199437 0.233746 BFGS: 3 15:25:52 -182.211630 0.219507 BFGS: 4 15:25:53 -182.229730 0.212546 BFGS: 5 15:25:53 -182.247182 0.157432 BFGS: 6 15:25:53 -182.261424 0.123453 BFGS: 7 15:25:54 -182.267330 0.120503 BFGS: 8 15:25:54 -182.274504 0.127061 BFGS: 9 15:25:54 -182.282026 0.108139 BFGS: 10 15:25:55 -182.289014 0.082695 BFGS: 11 15:25:56 -182.292561 0.054932 BFGS: 12 15:25:57 -182.293800 0.034801 BFGS: 13 15:25:58 -182.294207 0.019578 BFGS: 14 15:25:58 -182.294381 0.020529 BFGS: 15 15:25:58 -182.294458 0.020369 BFGS: 16 15:25:59 -182.294507 0.019920 BFGS: 17 15:25:59 -182.294549 0.019503 BFGS: 18 15:25:59 -182.294582 0.019301 BFGS: 19 15:25:59 -182.294610 0.019216 BFGS: 20 15:25:59 -182.294645 0.018998 BFGS: 21 15:26:00 -182.294705 0.018246 BFGS: 22 15:26:00 -182.294813 0.017644 BFGS: 23 15:26:00 -182.294990 0.023199 BFGS: 24 15:26:00 -182.295218 0.031834 BFGS: 25 15:26:00 -182.295406 0.026250 BFGS: 26 15:26:01 -182.295489 0.011465 BFGS: 27 15:26:01 -182.295509 0.003339 BFGS: 28 15:26:01 -182.295514 0.002125 BFGS: 29 15:26:01 -182.295516 0.001378 BFGS: 30 15:26:01 -182.295517 0.001174 BFGS: 31 15:26:01 -182.295517 0.000684 BFGS: 32 15:26:01 -182.295517 0.000272 BFGS: 33 15:26:02 -182.295517 0.000152 BFGS: 34 15:26:02 -182.295517 0.000043 BFGS: 35 15:26:03 -182.295517 0.000008 BFGS: 36 15:26:03 -182.295517 0.000002 BFGS: 37 15:26:03 -182.295517 0.000000 BFGS: 38 15:26:04 -182.295517 0.000000 BFGS: 39 15:26:04 -182.295517 0.000000 Minimization converged after 39 steps. Maximum force component: 1.6931553416255076e-09 eV/Angstrom Maximum stress component: 2.1506820958437265e-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 2.51396920e-36] [9.99999997e-01 7.57524160e-01 1.92896756e-36] [2.42475840e-01 2.42475847e-01 7.68109447e-36] [2.42475840e-01 3.33333361e-09 0.00000000e+00] [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([[10.119879342363513, 8.396030643236142e-18, 6.85777687666439e-39], [-5.059939671181756, 8.764072593720163, -1.9726159063452316e-38], [1.8908051720620324e-36, 2.6269966820081735e-36, 10.337377032451416]]) forces = [[-1.66316191e-31 2.88068093e-31 1.69315534e-09] [ 7.90001908e-31 -2.16051070e-31 1.69315534e-09] [-2.88236490e-46 -1.15227237e-30 -1.69315534e-09] [ 3.32632382e-31 -4.29998890e-46 -1.69315534e-09] [ 9.26076420e-10 7.68181925e-28 4.24726698e-32] [-4.63038210e-10 8.02005705e-10 -5.30908373e-32] [-4.63038210e-10 -8.02005705e-10 -2.12363349e-32] [-9.26076420e-10 -7.68253942e-28 4.24726698e-32] [ 4.63038210e-10 -8.02005705e-10 -4.24726698e-32] [ 4.63038210e-10 8.02005705e-10 5.30908373e-32] [-2.64635115e-26 1.60390227e-09 3.39781358e-31] [-1.38902011e-09 -8.01951134e-10 -3.39781358e-31] [ 1.38902011e-09 -8.01951134e-10 2.43254690e-48] [ 2.64635115e-26 -1.60390227e-09 -3.39781358e-31] [ 1.38902011e-09 8.01951134e-10 3.39781358e-31] [-1.38902011e-09 8.01951134e-10 3.39781358e-31] [-1.19226788e-09 -9.89461682e-28 -7.06882501e-10] [ 5.96133938e-10 -1.03253427e-09 -7.06882501e-10] [ 5.96133938e-10 1.03253427e-09 -7.06882501e-10] [ 1.19226788e-09 9.90037818e-28 -7.06882501e-10] [-5.96133938e-10 1.03253427e-09 -7.06882501e-10] [-5.96133938e-10 -1.03253427e-09 -7.06882501e-10] [ 5.96133938e-10 -1.03253427e-09 7.06882501e-10] [-1.19226788e-09 -9.88885546e-28 7.06882501e-10] [ 5.96133938e-10 1.03253427e-09 7.06882501e-10] [-5.96133938e-10 1.03253427e-09 7.06882501e-10] [ 1.19226788e-09 9.88309410e-28 7.06882501e-10] [-5.96133938e-10 -1.03253427e-09 7.06882501e-10] [ 2.23640088e-25 -1.56615402e-09 8.11803836e-10] [ 1.35632917e-09 7.83077012e-10 8.11803836e-10] [-1.35632917e-09 7.83077012e-10 8.11803836e-10] [ 3.79526621e-26 1.56615402e-09 8.11803836e-10] [-1.35632917e-09 -7.83077012e-10 8.11803836e-10] [ 1.35632917e-09 -7.83077012e-10 8.11803836e-10] [-1.35632917e-09 -7.83077012e-10 -8.11803836e-10] [-2.23640088e-25 1.56615402e-09 -8.11803836e-10] [ 1.35632917e-09 -7.83077012e-10 -8.11803836e-10] [ 1.35632917e-09 7.83077012e-10 -8.11803836e-10] [ 1.68449346e-26 -1.56615402e-09 -8.11803836e-10] [-1.35632917e-09 7.83077012e-10 -8.11803836e-10]] stress = [ 9.43321159e-12 9.43321159e-12 -2.15068210e-11 -2.17682802e-33 1.25679224e-33 1.65793557e-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