element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP72_223_jk_j Parameter names: ['a', 'y1', 'y2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.7882', '0.64988921', '0.13690715', '0.64794988', '0.81519125'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.25 0.64988921 0.14988921] [0. 0.64794988 0.81519125] [0.25 0.13690715 0.63690715]] spacegroup = 223 cell = [[10.7882, 0, 0], [0, 10.7882, 0], [0, 0, 10.7882]] ========================================= Step Time Energy fmax BFGS: 0 16:26:53 -534.839883 2.737690 BFGS: 1 16:26:53 -538.017433 1.259000 BFGS: 2 16:26:53 -539.007479 0.351482 BFGS: 3 16:26:53 -539.076934 0.279860 BFGS: 4 16:26:53 -539.143783 0.202509 BFGS: 5 16:26:53 -539.150449 0.206923 BFGS: 6 16:26:53 -539.156716 0.207260 BFGS: 7 16:26:53 -539.160419 0.203852 BFGS: 8 16:26:53 -539.175498 0.186354 BFGS: 9 16:26:53 -539.193707 0.190602 BFGS: 10 16:26:54 -539.213027 0.209137 BFGS: 11 16:26:54 -539.232996 0.209370 BFGS: 12 16:26:54 -539.252640 0.196407 BFGS: 13 16:26:54 -539.270895 0.173441 BFGS: 14 16:26:54 -539.286751 0.142734 BFGS: 15 16:26:54 -539.299329 0.105878 BFGS: 16 16:26:54 -539.307900 0.063796 BFGS: 17 16:26:54 -539.311816 0.016328 BFGS: 18 16:26:55 -539.311990 0.002673 BFGS: 19 16:26:55 -539.311995 0.001220 BFGS: 20 16:26:55 -539.311997 0.000024 BFGS: 21 16:26:55 -539.311997 0.000003 BFGS: 22 16:26:55 -539.311997 0.000000 BFGS: 23 16:26:55 -539.311997 0.000000 BFGS: 24 16:26:55 -539.311997 0.000000 Minimization converged after 24 steps. Maximum force component: 2.423823802028841e-09 eV/Angstrom Maximum stress component: 8.900122593399961e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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 6.54860374e-01 1.54860374e-01] [7.50000000e-01 3.45139626e-01 1.54860374e-01] [7.50000000e-01 6.54860374e-01 8.45139626e-01] [2.50000000e-01 3.45139626e-01 8.45139626e-01] [1.54860374e-01 2.50000000e-01 6.54860374e-01] [1.54860374e-01 7.50000000e-01 3.45139626e-01] [8.45139626e-01 7.50000000e-01 6.54860374e-01] [8.45139626e-01 2.50000000e-01 3.45139626e-01] [6.54860374e-01 1.54860374e-01 2.50000000e-01] [3.45139626e-01 1.54860374e-01 7.50000000e-01] [6.54860374e-01 8.45139626e-01 7.50000000e-01] [3.45139626e-01 8.45139626e-01 2.50000000e-01] [7.50000000e-01 3.45139626e-01 8.45139626e-01] [2.50000000e-01 6.54860374e-01 8.45139626e-01] [2.50000000e-01 3.45139626e-01 1.54860374e-01] [7.50000000e-01 6.54860374e-01 1.54860374e-01] [8.45139626e-01 7.50000000e-01 3.45139626e-01] [8.45139626e-01 2.50000000e-01 6.54860374e-01] [1.54860374e-01 2.50000000e-01 3.45139626e-01] [1.54860374e-01 7.50000000e-01 6.54860374e-01] [3.45139626e-01 8.45139626e-01 7.50000000e-01] [6.54860374e-01 8.45139626e-01 2.50000000e-01] [3.45139626e-01 1.54860374e-01 2.50000000e-01] [6.54860374e-01 1.54860374e-01 7.50000000e-01] [4.11643471e-17 6.49094636e-01 8.05721678e-01] [4.11643471e-17 3.50905364e-01 8.05721678e-01] [4.11643471e-17 6.49094636e-01 1.94278322e-01] [4.11643471e-17 3.50905364e-01 1.94278322e-01] [8.05721678e-01 4.43194193e-36 6.49094636e-01] [8.05721678e-01 0.00000000e+00 3.50905364e-01] [1.94278322e-01 8.86388385e-36 6.49094636e-01] [1.94278322e-01 0.00000000e+00 3.50905364e-01] [6.49094636e-01 8.05721678e-01 2.05821736e-17] [3.50905364e-01 8.05721678e-01 2.05821736e-17] [6.49094636e-01 1.94278322e-01 2.05821736e-17] [3.50905364e-01 1.94278322e-01 2.05821736e-17] [1.49094636e-01 5.00000000e-01 6.94278322e-01] [8.50905364e-01 5.00000000e-01 6.94278322e-01] [1.49094636e-01 5.00000000e-01 3.05721678e-01] [8.50905364e-01 5.00000000e-01 3.05721678e-01] [5.00000000e-01 3.05721678e-01 8.50905364e-01] [5.00000000e-01 3.05721678e-01 1.49094636e-01] [5.00000000e-01 6.94278322e-01 8.50905364e-01] [5.00000000e-01 6.94278322e-01 1.49094636e-01] [3.05721678e-01 1.49094636e-01 5.00000000e-01] [3.05721678e-01 8.50905364e-01 5.00000000e-01] [6.94278322e-01 1.49094636e-01 5.00000000e-01] [6.94278322e-01 8.50905364e-01 5.00000000e-01] [2.50000000e-01 1.37378582e-01 6.37378582e-01] [7.50000000e-01 8.62621418e-01 6.37378582e-01] [7.50000000e-01 1.37378582e-01 3.62621418e-01] [2.50000000e-01 8.62621418e-01 3.62621418e-01] [6.37378582e-01 2.50000000e-01 1.37378582e-01] [6.37378582e-01 7.50000000e-01 8.62621418e-01] [3.62621418e-01 7.50000000e-01 1.37378582e-01] [3.62621418e-01 2.50000000e-01 8.62621418e-01] [1.37378582e-01 6.37378582e-01 2.50000000e-01] [8.62621418e-01 6.37378582e-01 7.50000000e-01] [1.37378582e-01 3.62621418e-01 7.50000000e-01] [8.62621418e-01 3.62621418e-01 2.50000000e-01] [7.50000000e-01 8.62621418e-01 3.62621418e-01] [2.50000000e-01 1.37378582e-01 3.62621418e-01] [2.50000000e-01 8.62621418e-01 6.37378582e-01] [7.50000000e-01 1.37378582e-01 6.37378582e-01] [3.62621418e-01 7.50000000e-01 8.62621418e-01] [3.62621418e-01 2.50000000e-01 1.37378582e-01] [6.37378582e-01 2.50000000e-01 8.62621418e-01] [6.37378582e-01 7.50000000e-01 1.37378582e-01] [8.62621418e-01 3.62621418e-01 7.50000000e-01] [1.37378582e-01 3.62621418e-01 2.50000000e-01] [8.62621418e-01 6.37378582e-01 2.50000000e-01] [1.37378582e-01 6.37378582e-01 7.50000000e-01]] cellpar = Cell([[10.86391685768243, 4.223973822440733e-34, 1.8180502262011084e-32], [-9.333940615280561e-32, 10.86391685768243, 3.769789278354498e-19], [-2.0797867327099396e-32, 3.769789278354779e-19, 10.86391685768243]]) forces = [[-1.33908114e-31 -1.38249712e-09 -1.38249712e-09] [-2.85670643e-30 1.38249712e-09 -1.38249712e-09] [ 1.07126491e-30 -1.38249712e-09 1.38249712e-09] [ 1.42835321e-30 1.38249712e-09 1.38249712e-09] [-1.38249712e-09 -4.86869557e-29 -1.38249712e-09] [-1.38249712e-09 4.78388709e-29 1.38249712e-09] [ 1.38249712e-09 -4.65444258e-29 -1.38249712e-09] [ 1.38249712e-09 4.81513232e-29 1.38249712e-09] [-1.38249712e-09 -1.38249712e-09 -4.86869557e-29] [ 1.38249712e-09 -1.38249712e-09 -4.81513232e-29] [-1.38249712e-09 1.38249712e-09 4.92225881e-29] [ 1.38249712e-09 1.38249712e-09 4.75264187e-29] [ 7.14176607e-31 1.38249712e-09 1.38249712e-09] [-2.85670643e-30 -1.38249712e-09 1.38249712e-09] [-1.42835321e-30 1.38249712e-09 -1.38249712e-09] [ 5.35632455e-31 -1.38249712e-09 -1.38249712e-09] [ 1.38249712e-09 4.79727791e-29 1.38249712e-09] [ 1.38249712e-09 -4.81513232e-29 -1.38249712e-09] [-1.38249712e-09 4.81513232e-29 1.38249712e-09] [-1.38249712e-09 -4.83298674e-29 -1.38249712e-09] [ 1.38249712e-09 1.38249712e-09 4.76156907e-29] [-1.38249712e-09 1.38249712e-09 4.76156907e-29] [ 1.38249712e-09 -1.38249712e-09 -4.66336979e-29] [-1.38249712e-09 -1.38249712e-09 -4.70800583e-29] [ 1.66311579e-41 -2.42382380e-09 2.19054949e-09] [-2.50183277e-41 2.42382380e-09 2.19054949e-09] [ 2.50183277e-41 -2.42382380e-09 -2.19054949e-09] [-1.66311579e-41 2.42382380e-09 -2.19054949e-09] [ 2.19054949e-09 -8.41069119e-29 -2.42382380e-09] [ 2.19054949e-09 8.41069119e-29 2.42382380e-09] [-2.19054949e-09 -8.41069119e-29 -2.42382380e-09] [-2.19054949e-09 8.41069119e-29 2.42382380e-09] [-2.42382380e-09 2.19054949e-09 7.60122716e-29] [ 2.42382380e-09 2.19054949e-09 7.60122716e-29] [-2.42382380e-09 -2.19054949e-09 -7.60122716e-29] [ 2.42382380e-09 -2.19054949e-09 -7.60122716e-29] [-2.42382380e-09 -7.59229996e-29 -2.19054949e-09] [ 2.42382380e-09 -7.61238617e-29 -2.19054949e-09] [-2.42382380e-09 7.61015437e-29 2.19054949e-09] [ 2.42382380e-09 7.58783635e-29 2.19054949e-09] [ 2.23180190e-32 2.19054949e-09 2.42382380e-09] [ 2.23180190e-32 2.19054949e-09 -2.42382380e-09] [-4.46360379e-32 -2.19054949e-09 2.42382380e-09] [ 2.34606872e-41 -2.19054949e-09 -2.42382380e-09] [ 2.19054949e-09 -2.42382380e-09 -8.42185020e-29] [ 2.19054949e-09 2.42382380e-09 8.40036911e-29] [-2.19054949e-09 -2.42382380e-09 -8.39953218e-29] [-2.19054949e-09 2.42382380e-09 8.42185020e-29] [ 3.12452266e-31 1.12767366e-09 1.12767366e-09] [ 7.52980564e-42 -1.12767366e-09 1.12767366e-09] [-8.92720759e-32 1.12767366e-09 -1.12767366e-09] [-8.92720759e-32 -1.12767366e-09 -1.12767366e-09] [ 1.12767366e-09 3.98445577e-29 1.12767366e-09] [ 1.12767366e-09 -3.92642892e-29 -1.12767366e-09] [-1.12767366e-09 3.91303811e-29 1.12767366e-09] [-1.12767366e-09 -3.96660135e-29 -1.12767366e-09] [ 1.12767366e-09 1.12767366e-09 3.91750171e-29] [-1.12767366e-09 1.12767366e-09 3.90411090e-29] [ 1.12767366e-09 -1.12767366e-09 -3.91303811e-29] [-1.12767366e-09 -1.12767366e-09 -3.86840207e-29] [ 7.14176607e-31 -1.12767366e-09 -1.12767366e-09] [-6.24904531e-31 1.12767366e-09 -1.12767366e-09] [-4.35201370e-31 -1.12767366e-09 1.12767366e-09] [ 5.35632455e-31 1.12767366e-09 1.12767366e-09] [-1.12767366e-09 -3.82599783e-29 -1.12767366e-09] [-1.12767366e-09 3.91303811e-29 1.12767366e-09] [ 1.12767366e-09 -3.91303811e-29 -1.12767366e-09] [ 1.12767366e-09 3.94428333e-29 1.12767366e-09] [-1.12767366e-09 -1.12767366e-09 -3.88625648e-29] [ 1.12767366e-09 -1.12767366e-09 -3.90411090e-29] [-1.12767366e-09 1.12767366e-09 3.94428333e-29] [ 1.12767366e-09 1.12767366e-09 3.94874694e-29]] stress = [-8.90012259e-11 -8.90012259e-11 -8.90012259e-11 -1.18326266e-27 1.39247155e-34 1.19196229e-51] energy per atom = -7.490444400169442 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0