element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: ThreeBodyCluster_SRS_StephensonRadnySmith_1996_Si__MO_604248666067_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 14:22:50 -241.274203 0.2815 BFGS: 1 14:22:50 -241.283659 0.2782 BFGS: 2 14:22:50 -241.302793 0.2630 BFGS: 3 14:22:50 -241.308235 0.2563 BFGS: 4 14:22:50 -241.335577 0.2221 BFGS: 5 14:22:51 -241.360911 0.1885 BFGS: 6 14:22:51 -241.385346 0.1832 BFGS: 7 14:22:51 -241.408268 0.1695 BFGS: 8 14:22:51 -241.428644 0.1420 BFGS: 9 14:22:51 -241.445399 0.1033 BFGS: 10 14:22:51 -241.457565 0.0823 BFGS: 11 14:22:51 -241.464300 0.0621 BFGS: 12 14:22:51 -241.465988 0.0463 BFGS: 13 14:22:51 -241.467888 0.0285 BFGS: 14 14:22:51 -241.468361 0.0179 BFGS: 15 14:22:51 -241.468463 0.0072 BFGS: 16 14:22:51 -241.468487 0.0038 BFGS: 17 14:22:51 -241.468498 0.0023 BFGS: 18 14:22:51 -241.468500 0.0010 BFGS: 19 14:22:51 -241.468501 0.0002 BFGS: 20 14:22:51 -241.468501 0.0001 BFGS: 21 14:22:51 -241.468501 0.0000 BFGS: 22 14:22:52 -241.468501 0.0000 BFGS: 23 14:22:52 -241.468501 0.0000 BFGS: 24 14:22:52 -241.468501 0.0000 Minimization converged after 24 steps. Maximum force component: 9.351250902529117e-09 eV/Angstrom Maximum stress component: 1.1612078719679812e-10 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'] basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 3.80230391e-35] [5.00000000e-01 7.50000000e-01 1.90115196e-34] [7.90519951e-37 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [6.83240240e-01 6.83240240e-01 6.83240240e-01] [3.16759760e-01 3.16759760e-01 6.83240240e-01] [3.16759760e-01 6.83240240e-01 3.16759760e-01] [6.83240240e-01 3.16759760e-01 3.16759760e-01] [1.83240240e-01 1.83240240e-01 8.16759760e-01] [8.16759760e-01 8.16759760e-01 8.16759760e-01] [1.83240240e-01 8.16759760e-01 1.83240240e-01] [8.16759760e-01 1.83240240e-01 1.83240240e-01] [3.16759760e-01 3.16759760e-01 3.16759760e-01] [6.83240240e-01 6.83240240e-01 3.16759760e-01] [6.83240240e-01 3.16759760e-01 6.83240240e-01] [3.16759760e-01 6.83240240e-01 6.83240240e-01] [8.16759760e-01 8.16759760e-01 1.83240240e-01] [1.83240240e-01 1.83240240e-01 1.83240240e-01] [8.16759760e-01 1.83240240e-01 8.16759760e-01] [1.83240240e-01 8.16759760e-01 8.16759760e-01] [3.48522605e-37 3.08073312e-01 1.17333796e-01] [0.00000000e+00 6.91926688e-01 1.17333796e-01] [8.03798566e-38 3.08073312e-01 8.82666204e-01] [0.00000000e+00 6.91926688e-01 8.82666204e-01] [1.17333796e-01 3.80230391e-35 3.08073312e-01] [1.17333796e-01 0.00000000e+00 6.91926688e-01] [8.82666204e-01 1.90115196e-35 3.08073312e-01] [8.82666204e-01 0.00000000e+00 6.91926688e-01] [3.08073312e-01 1.17333796e-01 4.27759190e-35] [6.91926688e-01 1.17333796e-01 5.22816788e-35] [3.08073312e-01 8.82666204e-01 2.66161274e-34] [6.91926688e-01 8.82666204e-01 3.42207352e-34] [8.08073312e-01 5.00000000e-01 3.82666204e-01] [1.91926688e-01 5.00000000e-01 3.82666204e-01] [8.08073312e-01 5.00000000e-01 6.17333796e-01] [1.91926688e-01 5.00000000e-01 6.17333796e-01] [5.00000000e-01 6.17333796e-01 1.91926688e-01] [5.00000000e-01 6.17333796e-01 8.08073312e-01] [5.00000000e-01 3.82666204e-01 1.91926688e-01] [5.00000000e-01 3.82666204e-01 8.08073312e-01] [6.17333796e-01 8.08073312e-01 5.00000000e-01] [6.17333796e-01 1.91926688e-01 5.00000000e-01] [3.82666204e-01 8.08073312e-01 5.00000000e-01] [3.82666204e-01 1.91926688e-01 5.00000000e-01]] cellpar = Cell([[10.130331438926104, 1.797659488220975e-32, -9.937957398107425e-33], [2.6977654560933104e-32, 10.130331438926104, 3.644241179311804e-18], [1.0075926685091723e-32, 3.644241179311781e-18, 10.130331438926104]]) forces = [[-4.16219918e-32 4.16219918e-31 1.66487967e-31] [ 1.66487967e-31 -5.82707885e-31 -1.66487967e-31] [ 1.66487967e-31 -8.32439836e-32 2.49731951e-31] [-1.66487967e-31 1.04054980e-31 -2.49731951e-31] [ 3.32975935e-31 1.66487967e-31 -9.36494816e-32] [-4.99463902e-31 -3.32975935e-31 8.32439836e-32] [-1.80483784e-09 -1.80483784e-09 -1.80483784e-09] [ 1.80483784e-09 1.80483784e-09 -1.80483784e-09] [ 1.80483784e-09 -1.80483784e-09 1.80483784e-09] [-1.80483784e-09 1.80483784e-09 1.80483784e-09] [-1.80483784e-09 -1.80483784e-09 1.80483784e-09] [ 1.80483784e-09 1.80483784e-09 1.80483784e-09] [-1.80483784e-09 1.80483784e-09 -1.80483784e-09] [ 1.80483784e-09 -1.80483784e-09 -1.80483784e-09] [ 1.80483784e-09 1.80483784e-09 1.80483784e-09] [-1.80483784e-09 -1.80483784e-09 1.80483784e-09] [-1.80483784e-09 1.80483784e-09 -1.80483784e-09] [ 1.80483784e-09 -1.80483784e-09 -1.80483784e-09] [ 1.80483784e-09 1.80483784e-09 -1.80483784e-09] [-1.80483784e-09 -1.80483784e-09 -1.80483784e-09] [ 1.80483784e-09 -1.80483784e-09 1.80483784e-09] [-1.80483784e-09 1.80483784e-09 1.80483784e-09] [-8.32439837e-32 -1.78260979e-09 -9.35125090e-09] [-3.32975935e-31 1.78260979e-09 -9.35125090e-09] [ 4.55383792e-42 -1.78260979e-09 9.35125090e-09] [ 8.32439837e-32 1.78260979e-09 9.35125090e-09] [-9.35125090e-09 -6.41434745e-28 -1.78260979e-09] [-9.35125090e-09 6.41101769e-28 1.78260979e-09] [ 9.35125090e-09 -6.41268257e-28 -1.78260979e-09] [ 9.35125090e-09 6.41351501e-28 1.78260979e-09] [-1.78260979e-09 -9.35125090e-09 -3.36414464e-27] [ 1.78260979e-09 -9.35125090e-09 -3.36431113e-27] [-1.78260979e-09 9.35125090e-09 3.36397815e-27] [ 1.78260979e-09 9.35125090e-09 3.36414464e-27] [-1.78260979e-09 3.36397815e-27 9.35125090e-09] [ 1.78260979e-09 3.36397815e-27 9.35125090e-09] [-1.78260979e-09 -3.36397815e-27 -9.35125090e-09] [ 1.78260979e-09 -3.36397815e-27 -9.35125090e-09] [-2.31298820e-41 -9.35125090e-09 1.78260979e-09] [-2.66759547e-41 -9.35125090e-09 -1.78260979e-09] [ 2.66759547e-41 9.35125090e-09 1.78260979e-09] [ 2.31298820e-41 9.35125090e-09 -1.78260979e-09] [-9.35125090e-09 -1.78260979e-09 -6.41434745e-28] [-9.35125090e-09 1.78260979e-09 6.41268257e-28] [ 9.35125090e-09 -1.78260979e-09 -6.41268257e-28] [ 9.35125090e-09 1.78260979e-09 6.41434745e-28]] stress = [ 1.16120787e-10 1.16120787e-10 1.16120787e-10 -1.81630757e-28 -8.62612965e-59 -1.17726157e-59] energy per atom = -5.249315243913212 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0