element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: ThreeBodyBondOrder_WR_WangRockett_1991_Si__MO_081872846741_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 16:19:23 -72.136560 0.5319 BFGS: 1 16:19:23 -72.164218 0.3265 BFGS: 2 16:19:23 -72.186739 0.3390 BFGS: 3 16:19:23 -72.193110 0.3395 BFGS: 4 16:19:23 -72.195926 0.5100 BFGS: 5 16:19:23 -72.212448 0.2012 BFGS: 6 16:19:23 -72.218440 0.1556 BFGS: 7 16:19:23 -72.224247 0.1131 BFGS: 8 16:19:23 -72.226828 0.1282 BFGS: 9 16:19:23 -72.231224 0.1129 BFGS: 10 16:19:23 -72.235060 0.0887 BFGS: 11 16:19:23 -72.238395 0.0888 BFGS: 12 16:19:23 -72.240501 0.0804 BFGS: 13 16:19:23 -72.242217 0.0690 BFGS: 14 16:19:23 -72.243593 0.0618 BFGS: 15 16:19:23 -72.244468 0.0527 BFGS: 16 16:19:23 -72.244872 0.0459 BFGS: 17 16:19:23 -72.245096 0.0449 BFGS: 18 16:19:23 -72.245300 0.0430 BFGS: 19 16:19:23 -72.245501 0.0375 BFGS: 20 16:19:23 -72.245707 0.0321 BFGS: 21 16:19:23 -72.245952 0.0249 BFGS: 22 16:19:23 -72.246239 0.0253 BFGS: 23 16:19:23 -72.246470 0.0252 BFGS: 24 16:19:23 -72.246569 0.0254 BFGS: 25 16:19:23 -72.246600 0.0242 BFGS: 26 16:19:23 -72.246624 0.0228 BFGS: 27 16:19:23 -72.246668 0.0201 BFGS: 28 16:19:23 -72.246741 0.0159 BFGS: 29 16:19:23 -72.246838 0.0201 BFGS: 30 16:19:23 -72.246927 0.0190 BFGS: 31 16:19:23 -72.246991 0.0131 BFGS: 32 16:19:23 -72.247034 0.0118 BFGS: 33 16:19:23 -72.247064 0.0094 BFGS: 34 16:19:23 -72.247077 0.0045 BFGS: 35 16:19:23 -72.247079 0.0018 BFGS: 36 16:19:23 -72.247080 0.0014 BFGS: 37 16:19:23 -72.247080 0.0012 BFGS: 38 16:19:23 -72.247080 0.0010 BFGS: 39 16:19:23 -72.247080 0.0009 BFGS: 40 16:19:23 -72.247080 0.0010 BFGS: 41 16:19:23 -72.247081 0.0014 BFGS: 42 16:19:23 -72.247081 0.0013 BFGS: 43 16:19:23 -72.247082 0.0007 BFGS: 44 16:19:23 -72.247082 0.0001 BFGS: 45 16:19:23 -72.247082 0.0000 BFGS: 46 16:19:23 -72.247082 0.0000 BFGS: 47 16:19:23 -72.247082 0.0000 BFGS: 48 16:19:23 -72.247082 0.0000 BFGS: 49 16:19:23 -72.247082 0.0000 BFGS: 50 16:19:23 -72.247082 0.0000 BFGS: 51 16:19:23 -72.247082 0.0000 Minimization converged after 51 steps. Maximum force component: 7.107321638213943e-09 eV/Angstrom Maximum stress component: 2.2252620889380217e-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'] basis = [[9.45403685e-01 4.93309076e-35 8.73452174e-01] [5.45963155e-02 2.46654538e-35 1.26547826e-01] [4.45403685e-01 5.00000000e-01 8.73452174e-01] [5.54596315e-01 5.00000000e-01 1.26547826e-01] [4.41258897e-01 0.00000000e+00 6.54830852e-01] [5.58741103e-01 6.16636346e-35 3.45169148e-01] [9.41258897e-01 5.00000000e-01 6.54830852e-01] [5.87411031e-02 5.00000000e-01 3.45169148e-01] [7.85905329e-01 0.00000000e+00 5.31996445e-02] [2.14094671e-01 4.43978169e-34 9.46800355e-01] [2.85905329e-01 5.00000000e-01 5.31996445e-02] [7.14094671e-01 5.00000000e-01 9.46800355e-01] [2.73826149e-01 1.47992723e-34 5.80808454e-01] [7.26173851e-01 2.46654538e-35 4.19191546e-01] [7.73826149e-01 5.00000000e-01 5.80808454e-01] [2.26173851e-01 5.00000000e-01 4.19191546e-01]] cellpar = Cell([[13.818574135202251, -2.3824941006924486e-19, 0.08678646584955904], [-6.079617980291509e-20, 3.9041040115189927, 7.415743286279759e-19], [0.7927088448035928, 1.176122026392649e-18, 6.250868252465712]]) forces = [[-4.34873540e-09 1.12564795e-28 1.70004912e-10] [ 4.34873540e-09 -1.12564795e-28 -1.70004912e-10] [-4.34873540e-09 1.12564795e-28 1.70004912e-10] [ 4.34873540e-09 -1.12564795e-28 -1.70004912e-10] [-2.14130469e-09 -2.76590458e-28 -1.65923882e-09] [ 2.14130469e-09 2.76590458e-28 1.65923882e-09] [-2.14130469e-09 -2.76590458e-28 -1.65923882e-09] [ 2.14130469e-09 2.76590458e-28 1.65923882e-09] [-7.61091336e-10 1.36791754e-27 7.10732164e-09] [ 7.61091336e-10 -1.36791754e-27 -7.10732164e-09] [-7.61091336e-10 1.36791754e-27 7.10732164e-09] [ 7.61091336e-10 -1.36791754e-27 -7.10732164e-09] [ 1.96539121e-09 7.12666241e-28 3.93142528e-09] [-1.96539121e-09 -7.12666241e-28 -3.93142528e-09] [ 1.96539121e-09 7.12666241e-28 3.93142528e-09] [-1.96539121e-09 -7.12666241e-28 -3.93142528e-09]] stress = [ 2.22526209e-10 -3.92553542e-11 1.39810433e-10 -1.85728855e-30 -1.21755631e-10 3.47756769e-30] energy per atom = -4.515442614134436 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0