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 16:42:07 -554.897445 6.6801 BFGS: 1 16:42:07 -564.851346 5.1412 BFGS: 2 16:42:07 -570.789989 1.6902 BFGS: 3 16:42:08 -571.735876 0.4546 BFGS: 4 16:42:09 -572.099287 0.4440 BFGS: 5 16:42:10 -572.829903 0.3636 BFGS: 6 16:42:11 -573.046714 0.3233 BFGS: 7 16:42:12 -573.345331 0.3058 BFGS: 8 16:42:13 -573.555464 0.2043 BFGS: 9 16:42:14 -573.666436 0.1416 BFGS: 10 16:42:14 -573.699637 0.1337 BFGS: 11 16:42:15 -573.729301 0.1304 BFGS: 12 16:42:16 -573.739462 0.1333 BFGS: 13 16:42:17 -573.741650 0.1355 BFGS: 14 16:42:18 -573.743132 0.1361 BFGS: 15 16:42:18 -573.747836 0.1354 BFGS: 16 16:42:20 -573.757992 0.1296 BFGS: 17 16:42:21 -573.770297 0.1202 BFGS: 18 16:42:21 -573.783481 0.1094 BFGS: 19 16:42:22 -573.797133 0.0978 BFGS: 20 16:42:23 -573.810663 0.0855 BFGS: 21 16:42:24 -573.823466 0.0727 BFGS: 22 16:42:24 -573.834985 0.0611 BFGS: 23 16:42:25 -573.844744 0.0496 BFGS: 24 16:42:26 -573.852358 0.0366 BFGS: 25 16:42:26 -573.857511 0.0222 BFGS: 26 16:42:27 -573.859922 0.0063 BFGS: 27 16:42:28 -573.860065 0.0009 BFGS: 28 16:42:29 -573.860067 0.0004 BFGS: 29 16:42:29 -573.860068 0.0000 BFGS: 30 16:42:30 -573.860068 0.0000 BFGS: 31 16:42:31 -573.860068 0.0000 Minimization converged after 31 steps. Maximum force component: 4.052232419046155e-09 eV/Angstrom Maximum stress component: 3.248309189722348e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.72396610e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 9.45496677e-34 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([[14.666043718157818, 2.2201794520754616e-32, 4.911808233705629e-33], [-7.293147902602832e-33, 14.666043718157818, -4.586271684144291e-18], [-6.067746846176003e-32, -4.58627168414428e-18, 14.666043718157818]]) forces = [[-1.05450885e-31 -3.91674716e-31 -1.50644121e-31] [ 1.20515297e-31 -5.12190013e-31 -9.03864728e-32] [ 6.02576486e-32 2.10901770e-31 2.10901770e-31] [ 2.10901770e-31 -9.03864728e-32 6.02576486e-32] [-6.02576486e-32 -3.01288243e-31 -3.61545891e-31] [-3.01288243e-31 2.10901770e-31 -3.01288243e-32] [-4.74528982e-31 4.66996776e-31 -3.05995872e-32] [-1.80772946e-31 -2.93756037e-31 1.80772946e-31] [ 1.85593771e-09 1.85593771e-09 1.85593771e-09] [-1.85593771e-09 -1.85593771e-09 1.85593771e-09] [-1.85593771e-09 1.85593771e-09 -1.85593771e-09] [ 1.85593771e-09 -1.85593771e-09 -1.85593771e-09] [ 1.85593771e-09 1.85593771e-09 -1.85593771e-09] [-1.85593771e-09 -1.85593771e-09 -1.85593771e-09] [ 1.85593771e-09 -1.85593771e-09 1.85593771e-09] [-1.85593771e-09 1.85593771e-09 1.85593771e-09] [ 1.85593771e-09 1.85593771e-09 -1.85593771e-09] [ 1.85593771e-09 -1.85593771e-09 1.85593771e-09] [-1.85593771e-09 1.85593771e-09 1.85593771e-09] [-1.85593771e-09 -1.85593771e-09 1.85593771e-09] [-1.85593771e-09 1.85593771e-09 -1.85593771e-09] [ 1.85593771e-09 -1.85593771e-09 -1.85593771e-09] [ 1.85593771e-09 1.85593771e-09 1.85593771e-09] [-1.85593771e-09 -1.85593771e-09 1.85593771e-09] [-1.85593771e-09 1.85593771e-09 -1.85593771e-09] [ 1.85593771e-09 1.85593771e-09 -1.85593771e-09] [-1.85593771e-09 -1.85593771e-09 -1.85593771e-09] [ 1.85593771e-09 -1.85593771e-09 1.85593771e-09] [ 1.85593771e-09 1.85593771e-09 -1.85593771e-09] [ 1.85593771e-09 -1.85593771e-09 1.85593771e-09] [-1.85593771e-09 -1.85593771e-09 1.85593771e-09] [-1.85593771e-09 1.85593771e-09 -1.85593771e-09] [ 1.85593771e-09 1.85593771e-09 1.85593771e-09] [ 1.85593771e-09 -1.85593771e-09 -1.85593771e-09] [-1.85593771e-09 -1.85593771e-09 -1.85593771e-09] [-1.85593771e-09 1.85593771e-09 1.85593771e-09] [-1.85593771e-09 1.85593771e-09 1.85593771e-09] [ 1.85593771e-09 -1.85593771e-09 -1.85593771e-09] [ 1.85593771e-09 1.85593771e-09 1.85593771e-09] [-1.85593771e-09 -1.85593771e-09 -1.85593771e-09] [ 1.25391785e-09 1.25391785e-09 -4.05223242e-09] [-1.25391785e-09 -1.25391785e-09 -4.05223242e-09] [-1.25391785e-09 1.25391785e-09 4.05223242e-09] [ 1.25391785e-09 -1.25391785e-09 4.05223242e-09] [-4.05223242e-09 1.25391785e-09 1.25391785e-09] [-4.05223242e-09 -1.25391785e-09 -1.25391785e-09] [ 4.05223242e-09 -1.25391785e-09 1.25391785e-09] [ 4.05223242e-09 1.25391785e-09 -1.25391785e-09] [ 1.25391785e-09 -4.05223242e-09 1.25391785e-09] [-1.25391785e-09 -4.05223242e-09 -1.25391785e-09] [ 1.25391785e-09 4.05223242e-09 -1.25391785e-09] [-1.25391785e-09 4.05223242e-09 1.25391785e-09] [ 1.25391785e-09 1.25391785e-09 4.05223242e-09] [-1.25391785e-09 -1.25391785e-09 4.05223242e-09] [ 1.25391785e-09 -1.25391785e-09 -4.05223242e-09] [-1.25391785e-09 1.25391785e-09 -4.05223242e-09] [ 1.25391785e-09 -4.05223242e-09 -1.25391785e-09] [-1.25391785e-09 -4.05223242e-09 1.25391785e-09] [-1.25391785e-09 4.05223242e-09 -1.25391785e-09] [ 1.25391785e-09 4.05223242e-09 1.25391785e-09] [-4.05223242e-09 1.25391785e-09 -1.25391785e-09] [-4.05223242e-09 -1.25391785e-09 1.25391785e-09] [ 4.05223242e-09 1.25391785e-09 1.25391785e-09] [ 4.05223242e-09 -1.25391785e-09 -1.25391785e-09] [ 1.25391785e-09 1.25391785e-09 4.05223242e-09] [ 1.25391785e-09 -1.25391785e-09 -4.05223242e-09] [-1.25391785e-09 1.25391785e-09 -4.05223242e-09] [ 4.05223242e-09 1.25391785e-09 1.25391785e-09] [-4.05223242e-09 1.25391785e-09 -1.25391785e-09] [-4.05223242e-09 -1.25391785e-09 1.25391785e-09] [ 1.25391785e-09 4.05223242e-09 1.25391785e-09] [-1.25391785e-09 -4.05223242e-09 1.25391785e-09] [ 1.25391785e-09 -4.05223242e-09 -1.25391785e-09] [-1.25391785e-09 -1.25391785e-09 -4.05223242e-09] [-1.25391785e-09 1.25391785e-09 4.05223242e-09] [ 1.25391785e-09 -1.25391785e-09 4.05223242e-09] [-1.25391785e-09 4.05223242e-09 1.25391785e-09] [ 1.25391785e-09 4.05223242e-09 -1.25391785e-09] [-1.25391785e-09 -4.05223242e-09 -1.25391785e-09] [ 4.05223242e-09 -1.25391785e-09 1.25391785e-09] [ 4.05223242e-09 1.25391785e-09 -1.25391785e-09] [-4.05223242e-09 -1.25391785e-09 -1.25391785e-09] [ 1.25391785e-09 1.25391785e-09 -4.05223242e-09] [-1.25391785e-09 -1.25391785e-09 -4.05223242e-09] [-1.25391785e-09 1.25391785e-09 4.05223242e-09] [-4.05223242e-09 1.25391785e-09 1.25391785e-09] [ 4.05223242e-09 -1.25391785e-09 1.25391785e-09] [ 4.05223242e-09 1.25391785e-09 -1.25391785e-09] [ 1.25391785e-09 -4.05223242e-09 1.25391785e-09] [-1.25391785e-09 -4.05223242e-09 -1.25391785e-09] [-1.25391785e-09 4.05223242e-09 1.25391785e-09] [ 1.25391785e-09 1.25391785e-09 4.05223242e-09] [-1.25391785e-09 -1.25391785e-09 4.05223242e-09] [ 1.25391785e-09 -1.25391785e-09 -4.05223242e-09] [ 1.25391785e-09 -4.05223242e-09 -1.25391785e-09] [-1.25391785e-09 4.05223242e-09 -1.25391785e-09] [ 1.25391785e-09 4.05223242e-09 1.25391785e-09] [-4.05223242e-09 1.25391785e-09 -1.25391785e-09] [-4.05223242e-09 -1.25391785e-09 1.25391785e-09] [ 4.05223242e-09 -1.25391785e-09 -1.25391785e-09] [ 1.25391785e-09 1.25391785e-09 4.05223242e-09] [ 1.25391785e-09 -1.25391785e-09 -4.05223242e-09] [-4.05223242e-09 1.25391785e-09 -1.25391785e-09] [-4.05223242e-09 -1.25391785e-09 1.25391785e-09] [ 1.25391785e-09 4.05223242e-09 1.25391785e-09] [ 1.25391785e-09 -4.05223242e-09 -1.25391785e-09] [-1.25391785e-09 -1.25391785e-09 -4.05223242e-09] [-1.25391785e-09 1.25391785e-09 4.05223242e-09] [-1.25391785e-09 4.05223242e-09 1.25391785e-09] [-1.25391785e-09 -4.05223242e-09 -1.25391785e-09] [ 4.05223242e-09 -1.25391785e-09 1.25391785e-09] [ 4.05223242e-09 1.25391785e-09 -1.25391785e-09] [ 1.25391785e-09 1.25391785e-09 -4.05223242e-09] [ 1.25391785e-09 -1.25391785e-09 4.05223242e-09] [-4.05223242e-09 1.25391785e-09 1.25391785e-09] [-4.05223242e-09 -1.25391785e-09 -1.25391785e-09] [ 1.25391785e-09 -4.05223242e-09 1.25391785e-09] [ 1.25391785e-09 4.05223242e-09 -1.25391785e-09] [-1.25391785e-09 -1.25391785e-09 4.05223242e-09] [-1.25391785e-09 1.25391785e-09 -4.05223242e-09] [-1.25391785e-09 -4.05223242e-09 1.25391785e-09] [-1.25391785e-09 4.05223242e-09 -1.25391785e-09] [ 4.05223242e-09 1.25391785e-09 1.25391785e-09] [ 4.05223242e-09 -1.25391785e-09 -1.25391785e-09] [-1.25391785e-09 1.25391785e-09 -4.05223242e-09] [ 4.05223242e-09 1.25391785e-09 1.25391785e-09] [-1.25391785e-09 -4.05223242e-09 1.25391785e-09] [ 1.25391785e-09 -1.25391785e-09 4.05223242e-09] [ 1.25391785e-09 4.05223242e-09 -1.25391785e-09] [-4.05223242e-09 -1.25391785e-09 -1.25391785e-09] [ 1.25391785e-09 1.25391785e-09 -4.05223242e-09] [-4.05223242e-09 1.25391785e-09 1.25391785e-09] [ 1.25391785e-09 -4.05223242e-09 1.25391785e-09] [-1.25391785e-09 -1.25391785e-09 4.05223242e-09] [-1.25391785e-09 4.05223242e-09 -1.25391785e-09] [ 4.05223242e-09 -1.25391785e-09 -1.25391785e-09]] stress = [ 3.24830919e-11 3.24830919e-11 3.24830919e-11 1.62242830e-26 -2.78033498e-59 7.97590370e-60] 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