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_1989_SiC__MO_171585019474_004 ==== 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 14:23:41 -182.163516 0.289496 BFGS: 1 14:23:41 -182.167925 0.285097 BFGS: 2 14:23:42 -182.199437 0.233746 BFGS: 3 14:23:42 -182.211630 0.219507 BFGS: 4 14:23:42 -182.229730 0.212546 BFGS: 5 14:23:42 -182.247182 0.157432 BFGS: 6 14:23:42 -182.261424 0.123453 BFGS: 7 14:23:42 -182.267330 0.120503 BFGS: 8 14:23:42 -182.274504 0.127061 BFGS: 9 14:23:43 -182.282026 0.108139 BFGS: 10 14:23:43 -182.289014 0.082695 BFGS: 11 14:23:43 -182.292561 0.054932 BFGS: 12 14:23:43 -182.293800 0.034801 BFGS: 13 14:23:43 -182.294207 0.019578 BFGS: 14 14:23:43 -182.294381 0.020529 BFGS: 15 14:23:43 -182.294458 0.020369 BFGS: 16 14:23:43 -182.294507 0.019920 BFGS: 17 14:23:43 -182.294549 0.019503 BFGS: 18 14:23:44 -182.294582 0.019301 BFGS: 19 14:23:44 -182.294610 0.019216 BFGS: 20 14:23:44 -182.294645 0.018998 BFGS: 21 14:23:44 -182.294705 0.018246 BFGS: 22 14:23:44 -182.294813 0.017644 BFGS: 23 14:23:44 -182.294990 0.023199 BFGS: 24 14:23:44 -182.295218 0.031834 BFGS: 25 14:23:44 -182.295406 0.026250 BFGS: 26 14:23:44 -182.295489 0.011465 BFGS: 27 14:23:44 -182.295509 0.003339 BFGS: 28 14:23:44 -182.295514 0.002125 BFGS: 29 14:23:44 -182.295516 0.001378 BFGS: 30 14:23:45 -182.295517 0.001174 BFGS: 31 14:23:45 -182.295517 0.000684 BFGS: 32 14:23:45 -182.295517 0.000272 BFGS: 33 14:23:45 -182.295517 0.000152 BFGS: 34 14:23:45 -182.295517 0.000043 BFGS: 35 14:23:45 -182.295517 0.000008 BFGS: 36 14:23:45 -182.295517 0.000002 BFGS: 37 14:23:45 -182.295517 0.000000 BFGS: 38 14:23:45 -182.295517 0.000000 BFGS: 39 14:23:45 -182.295517 0.000000 Minimization converged after 39 steps. Maximum force component: 1.6931636301342754e-09 eV/Angstrom Maximum stress component: 2.150679076090278e-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 2.50902327e-36] [9.99999997e-01 7.57524160e-01 2.34948262e-37] [2.42475840e-01 2.42475847e-01 0.00000000e+00] [2.42475840e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.42475847e-01 0.00000000e+00] [7.57524153e-01 7.57524160e-01 1.34837515e-36] [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, 5.4322930796569774e-18, -1.7525734233117792e-39], [-5.059939671181755, 8.764072593720169, -7.095628766695244e-40], [-3.106756124971436e-38, -1.2571384247551763e-36, 10.337377032451416]]) forces = [[-1.20579239e-30 3.60085117e-31 1.69316363e-09] [ 1.16421334e-30 -8.64204280e-31 1.69316363e-09] [ 2.16211049e-30 -1.44034047e-30 -1.69316363e-09] [-1.24737143e-30 4.32102140e-31 -1.69316363e-09] [ 9.26070421e-10 4.96911234e-28 -1.60378039e-49] [-4.63035210e-10 8.02000510e-10 -6.49321172e-50] [-4.63035210e-10 -8.02000510e-10 2.25310157e-49] [-9.26070421e-10 -4.96911234e-28 1.60378039e-49] [ 4.63035210e-10 -8.02000510e-10 -1.69890679e-31] [ 4.63035210e-10 8.02000510e-10 -2.25310157e-49] [-2.55378089e-26 1.60389251e-09 -1.69890679e-31] [-1.38901166e-09 -8.01946255e-10 1.69890679e-31] [ 1.38901166e-09 -8.01946255e-10 3.39781358e-31] [ 2.32332962e-25 -1.60389251e-09 -8.49453396e-32] [ 1.38901166e-09 8.01946255e-10 1.69890679e-31] [-1.38901166e-09 8.01946255e-10 -2.54836019e-31] [-1.19226464e-09 -6.40576942e-28 -7.06870979e-10] [ 5.96132319e-10 -1.03253146e-09 -7.06870979e-10] [ 5.96132319e-10 1.03253146e-09 -7.06870979e-10] [ 1.19226464e-09 6.39136602e-28 -7.06870979e-10] [-5.96132319e-10 1.03253146e-09 -7.06870979e-10] [-5.96132319e-10 -1.03253146e-09 -7.06870979e-10] [ 5.96132319e-10 -1.03253146e-09 7.06870979e-10] [-1.19226464e-09 -6.38848534e-28 7.06870979e-10] [ 5.96132319e-10 1.03253146e-09 7.06870979e-10] [-5.96132319e-10 1.03253146e-09 7.06870979e-10] [ 1.19226464e-09 6.40288874e-28 7.06870979e-10] [-5.96132319e-10 -1.03253146e-09 7.06870979e-10] [-1.49671172e-26 -1.56615600e-09 8.11790995e-10] [ 1.35633088e-09 7.83078001e-10 8.11790995e-10] [-1.35633088e-09 7.83078001e-10 8.11790995e-10] [ 1.18364694e-25 1.56615600e-09 8.11790995e-10] [-1.35633088e-09 -7.83078001e-10 8.11790995e-10] [ 1.35633088e-09 -7.83078001e-10 8.11790995e-10] [-1.35633088e-09 -7.83078001e-10 -8.11790995e-10] [ 1.49671172e-26 1.56615600e-09 -8.11790995e-10] [ 1.35633088e-09 -7.83078001e-10 -8.11790995e-10] [ 1.35633088e-09 7.83078001e-10 -8.11790995e-10] [-1.18364694e-25 -1.56615600e-09 -8.11790995e-10] [-1.35633088e-09 7.83078001e-10 -8.11790995e-10]] stress = [ 9.43332615e-12 9.43332615e-12 -2.15067908e-11 5.61443849e-48 1.57347231e-48 -2.62629976e-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