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_SiGe__MO_350526375143_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 15:17:36 -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 15:17:36 -182.247182 0.1574 BFGS: 6 15:17:36 -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 15:17:37 -182.294610 0.0192 BFGS: 20 15:17:37 -182.294645 0.0190 BFGS: 21 15:17:37 -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 15:17:38 -182.295517 0.0003 BFGS: 33 15:17:38 -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: 1.6931704024947256e-09 eV/Angstrom Maximum stress component: 2.150676561899565e-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 3.34713576e-36] [9.99999997e-01 7.57524160e-01 3.83317373e-36] [2.42475840e-01 2.42475847e-01 0.00000000e+00] [2.42475840e-01 3.33333361e-09 1.94712584e-36] [9.99999997e-01 2.42475847e-01 0.00000000e+00] [7.57524153e-01 7.57524160e-01 2.08485928e-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([[10.119879342363514, 1.1305271278131686e-17, -6.383747209692124e-39], [-5.059939671181757, 8.764072593720162, -2.650054057347638e-38], [-1.54627450967718e-36, -1.0318231704689217e-35, 10.337377032451418]]) forces = [[-7.48422861e-31 5.76136187e-31 1.69317040e-09] [ 4.15790478e-31 -2.88068093e-31 1.69317040e-09] [-3.32632382e-31 2.88068093e-31 -1.69317040e-09] [-1.33052953e-30 5.76136187e-31 -1.69317040e-09] [ 9.26064794e-10 1.03453938e-27 -6.79562717e-31] [-4.63032397e-10 8.01995637e-10 -3.39781358e-31] [-4.63032397e-10 -8.01995637e-10 3.00922374e-48] [-9.26064794e-10 -1.03468342e-27 5.84173323e-49] [ 4.63032397e-10 -8.01995637e-10 3.39781358e-31] [ 4.63032397e-10 8.01995637e-10 -3.00922374e-48] [ 2.96579512e-26 1.60389285e-09 1.69890679e-31] [-1.38901195e-09 -8.01946424e-10 -3.39781358e-31] [ 1.38901195e-09 -8.01946424e-10 -8.49453396e-32] [ 2.80534778e-25 -1.60389285e-09 -1.69890679e-31] [ 1.38901195e-09 8.01946424e-10 3.39781358e-31] [-1.38901195e-09 8.01946424e-10 8.49453396e-32] [-1.19227133e-09 -1.33192802e-27 -7.06874074e-10] [ 5.96135666e-10 -1.03253726e-09 -7.06874074e-10] [ 5.96135666e-10 1.03253726e-09 -7.06874074e-10] [ 1.19227133e-09 1.33210806e-27 -7.06874074e-10] [-5.96135666e-10 1.03253726e-09 -7.06874074e-10] [-5.96135666e-10 -1.03253726e-09 -7.06874074e-10] [ 5.96135666e-10 -1.03253726e-09 7.06874074e-10] [-1.19227133e-09 -1.33207205e-27 7.06874074e-10] [ 5.96135666e-10 1.03253726e-09 7.06874074e-10] [-5.96135666e-10 1.03253726e-09 7.06874074e-10] [ 1.19227133e-09 1.33178399e-27 7.06874074e-10] [-5.96135666e-10 -1.03253726e-09 7.06874074e-10] [ 3.03316560e-25 -1.56618348e-09 8.11796330e-10] [ 1.35635468e-09 7.83091740e-10 8.11796330e-10] [-1.35635468e-09 7.83091740e-10 8.11796330e-10] [-9.65214073e-26 1.56618348e-09 8.11796330e-10] [-1.35635468e-09 -7.83091740e-10 8.11796330e-10] [ 1.35635468e-09 -7.83091740e-10 8.11796330e-10] [-1.35635468e-09 -7.83091740e-10 -8.11796330e-10] [-3.03316560e-25 1.56618348e-09 -8.11796330e-10] [ 1.35635468e-09 -7.83091740e-10 -8.11796330e-10] [ 1.35635468e-09 7.83091740e-10 -8.11796330e-10] [ 3.58114157e-25 -1.56618348e-09 -8.11796330e-10] [-1.35635468e-09 7.83091740e-10 -8.11796330e-10]] stress = [ 9.43316122e-12 9.43316122e-12 -2.15067656e-11 9.07011676e-35 1.30613898e-47 -3.44168835e-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