element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: Tersoff_LAMMPS_Tersoff_1988T3_Si__MO_186459956893_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 15:02:36 -554.897445 6.680121 BFGS: 1 15:02:36 -564.851346 5.141212 BFGS: 2 15:02:37 -570.789989 1.690150 BFGS: 3 15:02:38 -571.735876 0.454649 BFGS: 4 15:02:38 -572.099287 0.443969 BFGS: 5 15:02:39 -572.829903 0.363580 BFGS: 6 15:02:39 -573.046714 0.323334 BFGS: 7 15:02:40 -573.345331 0.305759 BFGS: 8 15:02:41 -573.555464 0.204318 BFGS: 9 15:02:41 -573.666436 0.141603 BFGS: 10 15:02:42 -573.699637 0.133669 BFGS: 11 15:02:43 -573.729301 0.130445 BFGS: 12 15:02:43 -573.739462 0.133269 BFGS: 13 15:02:44 -573.741650 0.135481 BFGS: 14 15:02:45 -573.743132 0.136123 BFGS: 15 15:02:45 -573.747836 0.135408 BFGS: 16 15:02:46 -573.757992 0.129571 BFGS: 17 15:02:46 -573.770297 0.120186 BFGS: 18 15:02:47 -573.783481 0.109426 BFGS: 19 15:02:48 -573.797133 0.097775 BFGS: 20 15:02:49 -573.810663 0.085474 BFGS: 21 15:02:49 -573.823466 0.072672 BFGS: 22 15:02:50 -573.834985 0.061060 BFGS: 23 15:02:51 -573.844744 0.049600 BFGS: 24 15:02:51 -573.852358 0.036586 BFGS: 25 15:02:52 -573.857511 0.022202 BFGS: 26 15:02:53 -573.859922 0.006339 BFGS: 27 15:02:53 -573.860065 0.000875 BFGS: 28 15:02:54 -573.860067 0.000447 BFGS: 29 15:02:54 -573.860068 0.000002 BFGS: 30 15:02:55 -573.860068 0.000000 BFGS: 31 15:02:55 -573.860068 0.000000 Minimization converged after 31 steps. Maximum force component: 4.05222831042588e-09 eV/Angstrom Maximum stress component: 3.2483236428140123e-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', '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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.54067959e-33 4.94317339e-33 3.70912191e-34] [2.24688692e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.01216589e-01 9.01216589e-01 9.01216589e-01] [9.87834115e-02 5.98783411e-01 4.01216589e-01] [5.98783411e-01 4.01216589e-01 9.87834115e-02] [4.01216589e-01 9.87834115e-02 5.98783411e-01] [6.51216589e-01 1.51216589e-01 8.48783411e-01] [3.48783411e-01 3.48783411e-01 3.48783411e-01] [1.51216589e-01 8.48783411e-01 6.51216589e-01] [8.48783411e-01 6.51216589e-01 1.51216589e-01] [1.51216589e-01 6.51216589e-01 8.48783411e-01] [6.51216589e-01 8.48783411e-01 1.51216589e-01] [8.48783411e-01 1.51216589e-01 6.51216589e-01] [5.98783411e-01 9.87834115e-02 4.01216589e-01] [9.87834115e-02 4.01216589e-01 5.98783411e-01] [4.01216589e-01 5.98783411e-01 9.87834115e-02] [9.01216589e-01 4.01216589e-01 4.01216589e-01] [9.87834115e-02 9.87834115e-02 9.01216589e-01] [5.98783411e-01 9.01216589e-01 5.98783411e-01] [6.51216589e-01 6.51216589e-01 3.48783411e-01] [3.48783411e-01 8.48783411e-01 8.48783411e-01] [1.51216589e-01 3.48783411e-01 1.51216589e-01] [1.51216589e-01 1.51216589e-01 3.48783411e-01] [6.51216589e-01 3.48783411e-01 6.51216589e-01] [5.98783411e-01 5.98783411e-01 9.01216589e-01] [9.87834115e-02 9.01216589e-01 9.87834115e-02] [4.01216589e-01 9.01216589e-01 4.01216589e-01] [9.01216589e-01 9.87834115e-02 9.87834115e-02] [8.48783411e-01 3.48783411e-01 8.48783411e-01] [3.48783411e-01 6.51216589e-01 6.51216589e-01] [3.48783411e-01 1.51216589e-01 1.51216589e-01] [9.01216589e-01 5.98783411e-01 5.98783411e-01] [4.01216589e-01 4.01216589e-01 9.01216589e-01] [8.48783411e-01 8.48783411e-01 3.48783411e-01] [4.41724317e-01 4.41724317e-01 2.56595181e-01] [5.58275683e-01 5.82756825e-02 7.56595181e-01] [5.82756825e-02 9.41724317e-01 7.43404819e-01] [9.41724317e-01 5.58275683e-01 2.43404819e-01] [2.56595181e-01 4.41724317e-01 4.41724317e-01] [7.56595181e-01 5.58275683e-01 5.82756825e-02] [7.43404819e-01 5.82756825e-02 9.41724317e-01] [2.43404819e-01 9.41724317e-01 5.58275683e-01] [4.41724317e-01 2.56595181e-01 4.41724317e-01] [5.82756825e-02 7.56595181e-01 5.58275683e-01] [9.41724317e-01 7.43404819e-01 5.82756825e-02] [5.58275683e-01 2.43404819e-01 9.41724317e-01] [1.91724317e-01 6.91724317e-01 4.93404819e-01] [8.08275683e-01 8.08275683e-01 9.93404819e-01] [6.91724317e-01 3.08275683e-01 6.59518135e-03] [3.08275683e-01 1.91724317e-01 5.06595181e-01] [1.91724317e-01 5.06595181e-01 3.08275683e-01] [3.08275683e-01 6.59518135e-03 6.91724317e-01] [8.08275683e-01 9.93404819e-01 8.08275683e-01] [6.91724317e-01 4.93404819e-01 1.91724317e-01] [6.59518135e-03 6.91724317e-01 3.08275683e-01] [5.06595181e-01 3.08275683e-01 1.91724317e-01] [4.93404819e-01 1.91724317e-01 6.91724317e-01] [9.93404819e-01 8.08275683e-01 8.08275683e-01] [6.91724317e-01 1.91724317e-01 4.93404819e-01] [1.91724317e-01 3.08275683e-01 5.06595181e-01] [3.08275683e-01 6.91724317e-01 6.59518135e-03] [4.93404819e-01 6.91724317e-01 1.91724317e-01] [5.06595181e-01 1.91724317e-01 3.08275683e-01] [6.59518135e-03 3.08275683e-01 6.91724317e-01] [1.91724317e-01 4.93404819e-01 6.91724317e-01] [3.08275683e-01 5.06595181e-01 1.91724317e-01] [6.91724317e-01 6.59518135e-03 3.08275683e-01] [5.82756825e-02 5.58275683e-01 7.56595181e-01] [5.58275683e-01 9.41724317e-01 2.43404819e-01] [9.41724317e-01 5.82756825e-02 7.43404819e-01] [5.82756825e-02 7.43404819e-01 9.41724317e-01] [9.41724317e-01 2.43404819e-01 5.58275683e-01] [5.58275683e-01 7.56595181e-01 5.82756825e-02] [2.43404819e-01 5.58275683e-01 9.41724317e-01] [7.43404819e-01 9.41724317e-01 5.82756825e-02] [7.56595181e-01 5.82756825e-02 5.58275683e-01] [4.41724317e-01 9.41724317e-01 7.56595181e-01] [5.58275683e-01 5.58275683e-01 2.56595181e-01] [5.82756825e-02 4.41724317e-01 2.43404819e-01] [2.56595181e-01 9.41724317e-01 9.41724317e-01] [7.43404819e-01 5.58275683e-01 4.41724317e-01] [2.43404819e-01 4.41724317e-01 5.82756825e-02] [4.41724317e-01 7.56595181e-01 9.41724317e-01] [5.82756825e-02 2.56595181e-01 5.82756825e-02] [5.58275683e-01 7.43404819e-01 4.41724317e-01] [1.91724317e-01 1.91724317e-01 9.93404819e-01] [8.08275683e-01 3.08275683e-01 4.93404819e-01] [6.91724317e-01 8.08275683e-01 5.06595181e-01] [1.91724317e-01 6.59518135e-03 8.08275683e-01] [8.08275683e-01 4.93404819e-01 3.08275683e-01] [6.91724317e-01 9.93404819e-01 6.91724317e-01] [6.59518135e-03 1.91724317e-01 8.08275683e-01] [5.06595181e-01 8.08275683e-01 6.91724317e-01] [9.93404819e-01 3.08275683e-01 3.08275683e-01] [6.91724317e-01 6.91724317e-01 9.93404819e-01] [1.91724317e-01 8.08275683e-01 6.59518135e-03] [5.06595181e-01 6.91724317e-01 8.08275683e-01] [6.59518135e-03 8.08275683e-01 1.91724317e-01] [1.91724317e-01 9.93404819e-01 1.91724317e-01] [6.91724317e-01 5.06595181e-01 8.08275683e-01] [5.82756825e-02 5.82756825e-02 2.56595181e-01] [5.58275683e-01 4.41724317e-01 7.43404819e-01] [5.82756825e-02 2.43404819e-01 4.41724317e-01] [5.58275683e-01 2.56595181e-01 5.58275683e-01] [2.43404819e-01 5.82756825e-02 4.41724317e-01] [7.43404819e-01 4.41724317e-01 5.58275683e-01] [9.41724317e-01 4.41724317e-01 7.56595181e-01] [4.41724317e-01 5.58275683e-01 7.43404819e-01] [7.56595181e-01 4.41724317e-01 9.41724317e-01] [2.56595181e-01 5.58275683e-01 5.58275683e-01] [9.41724317e-01 2.56595181e-01 9.41724317e-01] [4.41724317e-01 7.43404819e-01 5.58275683e-01] [3.08275683e-01 8.08275683e-01 4.93404819e-01] [8.08275683e-01 1.91724317e-01 6.59518135e-03] [8.08275683e-01 6.59518135e-03 1.91724317e-01] [3.08275683e-01 9.93404819e-01 3.08275683e-01] [9.93404819e-01 1.91724317e-01 1.91724317e-01] [4.93404819e-01 8.08275683e-01 3.08275683e-01] [8.08275683e-01 6.91724317e-01 5.06595181e-01] [9.93404819e-01 6.91724317e-01 6.91724317e-01] [8.08275683e-01 5.06595181e-01 6.91724317e-01] [4.41724317e-01 5.82756825e-02 2.43404819e-01] [4.41724317e-01 2.43404819e-01 5.82756825e-02] [2.56595181e-01 5.82756825e-02 5.82756825e-02] [9.41724317e-01 9.41724317e-01 2.56595181e-01] [7.56595181e-01 9.41724317e-01 4.41724317e-01] [9.41724317e-01 7.56595181e-01 4.41724317e-01] [3.08275683e-01 3.08275683e-01 9.93404819e-01] [3.08275683e-01 4.93404819e-01 8.08275683e-01] [4.93404819e-01 3.08275683e-01 8.08275683e-01]] cellpar = Cell([[14.666043718157814, 1.2665652256738955e-32, 3.398977727151502e-33], [1.2101458550106258e-32, 14.666043718157814, -2.775773889030244e-18], [-5.995952269591329e-33, -2.775773889030244e-18, 14.666043718157814]]) forces = [[ 2.10901770e-31 1.83785828e-30 -1.50644121e-31] [ 3.01288243e-31 1.80772946e-31 -2.10901770e-31] [-1.05450885e-31 -9.03864728e-32 2.10901770e-31] [-1.52150563e-30 -8.13478256e-31 -8.43607080e-31] [ 4.51932364e-31 -4.82061188e-31 3.01288243e-32] [ 6.02576486e-32 1.29553944e-30 2.71159419e-31] [ 7.79583328e-31 -3.60604366e-31 2.33498388e-31] [-4.51932364e-31 1.58929548e-30 9.03864728e-32] [ 1.85591645e-09 1.85591645e-09 1.85591645e-09] [-1.85591645e-09 -1.85591645e-09 1.85591645e-09] [-1.85591645e-09 1.85591645e-09 -1.85591645e-09] [ 1.85591645e-09 -1.85591645e-09 -1.85591645e-09] [ 1.85591645e-09 1.85591645e-09 -1.85591645e-09] [-1.85591645e-09 -1.85591645e-09 -1.85591645e-09] [ 1.85591645e-09 -1.85591645e-09 1.85591645e-09] [-1.85591645e-09 1.85591645e-09 1.85591645e-09] [ 1.85591645e-09 1.85591645e-09 -1.85591645e-09] [ 1.85591645e-09 -1.85591645e-09 1.85591645e-09] [-1.85591645e-09 1.85591645e-09 1.85591645e-09] [-1.85591645e-09 -1.85591645e-09 1.85591645e-09] [-1.85591645e-09 1.85591645e-09 -1.85591645e-09] [ 1.85591645e-09 -1.85591645e-09 -1.85591645e-09] [ 1.85591645e-09 1.85591645e-09 1.85591645e-09] [-1.85591645e-09 -1.85591645e-09 1.85591645e-09] [-1.85591645e-09 1.85591645e-09 -1.85591645e-09] [ 1.85591645e-09 1.85591645e-09 -1.85591645e-09] [-1.85591645e-09 -1.85591645e-09 -1.85591645e-09] [ 1.85591645e-09 -1.85591645e-09 1.85591645e-09] [ 1.85591645e-09 1.85591645e-09 -1.85591645e-09] [ 1.85591645e-09 -1.85591645e-09 1.85591645e-09] [-1.85591645e-09 -1.85591645e-09 1.85591645e-09] [-1.85591645e-09 1.85591645e-09 -1.85591645e-09] [ 1.85591645e-09 1.85591645e-09 1.85591645e-09] [ 1.85591645e-09 -1.85591645e-09 -1.85591645e-09] [-1.85591645e-09 -1.85591645e-09 -1.85591645e-09] [-1.85591645e-09 1.85591645e-09 1.85591645e-09] [-1.85591645e-09 1.85591645e-09 1.85591645e-09] [ 1.85591645e-09 -1.85591645e-09 -1.85591645e-09] [ 1.85591645e-09 1.85591645e-09 1.85591645e-09] [-1.85591645e-09 -1.85591645e-09 -1.85591645e-09] [ 1.25389367e-09 1.25389367e-09 -4.05222831e-09] [-1.25389367e-09 -1.25389367e-09 -4.05222831e-09] [-1.25389367e-09 1.25389367e-09 4.05222831e-09] [ 1.25389367e-09 -1.25389367e-09 4.05222831e-09] [-4.05222831e-09 1.25389367e-09 1.25389367e-09] [-4.05222831e-09 -1.25389367e-09 -1.25389367e-09] [ 4.05222831e-09 -1.25389367e-09 1.25389367e-09] [ 4.05222831e-09 1.25389367e-09 -1.25389367e-09] [ 1.25389367e-09 -4.05222831e-09 1.25389367e-09] [-1.25389367e-09 -4.05222831e-09 -1.25389367e-09] [ 1.25389367e-09 4.05222831e-09 -1.25389367e-09] [-1.25389367e-09 4.05222831e-09 1.25389367e-09] [ 1.25389367e-09 1.25389367e-09 4.05222831e-09] [-1.25389367e-09 -1.25389367e-09 4.05222831e-09] [ 1.25389367e-09 -1.25389367e-09 -4.05222831e-09] [-1.25389367e-09 1.25389367e-09 -4.05222831e-09] [ 1.25389367e-09 -4.05222831e-09 -1.25389367e-09] [-1.25389367e-09 -4.05222831e-09 1.25389367e-09] [-1.25389367e-09 4.05222831e-09 -1.25389367e-09] [ 1.25389367e-09 4.05222831e-09 1.25389367e-09] [-4.05222831e-09 1.25389367e-09 -1.25389367e-09] [-4.05222831e-09 -1.25389367e-09 1.25389367e-09] [ 4.05222831e-09 1.25389367e-09 1.25389367e-09] [ 4.05222831e-09 -1.25389367e-09 -1.25389367e-09] [ 1.25389367e-09 1.25389367e-09 4.05222831e-09] [ 1.25389367e-09 -1.25389367e-09 -4.05222831e-09] [-1.25389367e-09 1.25389367e-09 -4.05222831e-09] [ 4.05222831e-09 1.25389367e-09 1.25389367e-09] [-4.05222831e-09 1.25389367e-09 -1.25389367e-09] [-4.05222831e-09 -1.25389367e-09 1.25389367e-09] [ 1.25389367e-09 4.05222831e-09 1.25389367e-09] [-1.25389367e-09 -4.05222831e-09 1.25389367e-09] [ 1.25389367e-09 -4.05222831e-09 -1.25389367e-09] [-1.25389367e-09 -1.25389367e-09 -4.05222831e-09] [-1.25389367e-09 1.25389367e-09 4.05222831e-09] [ 1.25389367e-09 -1.25389367e-09 4.05222831e-09] [-1.25389367e-09 4.05222831e-09 1.25389367e-09] [ 1.25389367e-09 4.05222831e-09 -1.25389367e-09] [-1.25389367e-09 -4.05222831e-09 -1.25389367e-09] [ 4.05222831e-09 -1.25389367e-09 1.25389367e-09] [ 4.05222831e-09 1.25389367e-09 -1.25389367e-09] [-4.05222831e-09 -1.25389367e-09 -1.25389367e-09] [ 1.25389367e-09 1.25389367e-09 -4.05222831e-09] [-1.25389367e-09 -1.25389367e-09 -4.05222831e-09] [-1.25389367e-09 1.25389367e-09 4.05222831e-09] [-4.05222831e-09 1.25389367e-09 1.25389367e-09] [ 4.05222831e-09 -1.25389367e-09 1.25389367e-09] [ 4.05222831e-09 1.25389367e-09 -1.25389367e-09] [ 1.25389367e-09 -4.05222831e-09 1.25389367e-09] [-1.25389367e-09 -4.05222831e-09 -1.25389367e-09] [-1.25389367e-09 4.05222831e-09 1.25389367e-09] [ 1.25389367e-09 1.25389367e-09 4.05222831e-09] [-1.25389367e-09 -1.25389367e-09 4.05222831e-09] [ 1.25389367e-09 -1.25389367e-09 -4.05222831e-09] [ 1.25389367e-09 -4.05222831e-09 -1.25389367e-09] [-1.25389367e-09 4.05222831e-09 -1.25389367e-09] [ 1.25389367e-09 4.05222831e-09 1.25389367e-09] [-4.05222831e-09 1.25389367e-09 -1.25389367e-09] [-4.05222831e-09 -1.25389367e-09 1.25389367e-09] [ 4.05222831e-09 -1.25389367e-09 -1.25389367e-09] [ 1.25389367e-09 1.25389367e-09 4.05222831e-09] [ 1.25389367e-09 -1.25389367e-09 -4.05222831e-09] [-4.05222831e-09 1.25389367e-09 -1.25389367e-09] [-4.05222831e-09 -1.25389367e-09 1.25389367e-09] [ 1.25389367e-09 4.05222831e-09 1.25389367e-09] [ 1.25389367e-09 -4.05222831e-09 -1.25389367e-09] [-1.25389367e-09 -1.25389367e-09 -4.05222831e-09] [-1.25389367e-09 1.25389367e-09 4.05222831e-09] [-1.25389367e-09 4.05222831e-09 1.25389367e-09] [-1.25389367e-09 -4.05222831e-09 -1.25389367e-09] [ 4.05222831e-09 -1.25389367e-09 1.25389367e-09] [ 4.05222831e-09 1.25389367e-09 -1.25389367e-09] [ 1.25389367e-09 1.25389367e-09 -4.05222831e-09] [ 1.25389367e-09 -1.25389367e-09 4.05222831e-09] [-4.05222831e-09 1.25389367e-09 1.25389367e-09] [-4.05222831e-09 -1.25389367e-09 -1.25389367e-09] [ 1.25389367e-09 -4.05222831e-09 1.25389367e-09] [ 1.25389367e-09 4.05222831e-09 -1.25389367e-09] [-1.25389367e-09 -1.25389367e-09 4.05222831e-09] [-1.25389367e-09 1.25389367e-09 -4.05222831e-09] [-1.25389367e-09 -4.05222831e-09 1.25389367e-09] [-1.25389367e-09 4.05222831e-09 -1.25389367e-09] [ 4.05222831e-09 1.25389367e-09 1.25389367e-09] [ 4.05222831e-09 -1.25389367e-09 -1.25389367e-09] [-1.25389367e-09 1.25389367e-09 -4.05222831e-09] [ 4.05222831e-09 1.25389367e-09 1.25389367e-09] [-1.25389367e-09 -4.05222831e-09 1.25389367e-09] [ 1.25389367e-09 -1.25389367e-09 4.05222831e-09] [ 1.25389367e-09 4.05222831e-09 -1.25389367e-09] [-4.05222831e-09 -1.25389367e-09 -1.25389367e-09] [ 1.25389367e-09 1.25389367e-09 -4.05222831e-09] [-4.05222831e-09 1.25389367e-09 1.25389367e-09] [ 1.25389367e-09 -4.05222831e-09 1.25389367e-09] [-1.25389367e-09 -1.25389367e-09 4.05222831e-09] [-1.25389367e-09 4.05222831e-09 -1.25389367e-09] [ 4.05222831e-09 -1.25389367e-09 -1.25389367e-09]] stress = [ 3.24832364e-11 3.24832364e-11 3.24832364e-11 -7.23751611e-28 6.11256137e-34 -1.48776377e-50] energy per atom = -4.219559326135559 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0