element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: Sim_LAMMPS_MEAM_DuLenoskyHennig_2011_Si__SM_662785656123_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 15:16:30 -181.632502 0.3244 BFGS: 1 15:16:30 -181.648815 0.3159 BFGS: 2 15:16:30 -181.690016 0.2720 BFGS: 3 15:16:30 -181.695376 0.2663 BFGS: 4 15:16:30 -181.727583 0.2336 BFGS: 5 15:16:30 -181.749275 0.2034 BFGS: 6 15:16:30 -181.763947 0.1727 BFGS: 7 15:16:30 -181.776447 0.1703 BFGS: 8 15:16:30 -181.790778 0.1520 BFGS: 9 15:16:30 -181.806278 0.1256 BFGS: 10 15:16:30 -181.817587 0.1374 BFGS: 11 15:16:30 -181.823767 0.1075 BFGS: 12 15:16:30 -181.827944 0.0706 BFGS: 13 15:16:30 -181.829846 0.0510 BFGS: 14 15:16:30 -181.830600 0.0575 BFGS: 15 15:16:31 -181.830964 0.0597 BFGS: 16 15:16:31 -181.831329 0.0590 BFGS: 17 15:16:31 -181.831673 0.0551 BFGS: 18 15:16:31 -181.831950 0.0496 BFGS: 19 15:16:31 -181.832184 0.0446 BFGS: 20 15:16:31 -181.832469 0.0402 BFGS: 21 15:16:31 -181.832880 0.0365 BFGS: 22 15:16:31 -181.833441 0.0343 BFGS: 23 15:16:31 -181.834153 0.0528 BFGS: 24 15:16:31 -181.835036 0.0709 BFGS: 25 15:16:31 -181.836047 0.0626 BFGS: 26 15:16:31 -181.836987 0.0471 BFGS: 27 15:16:31 -181.837704 0.0409 BFGS: 28 15:16:31 -181.838229 0.0351 BFGS: 29 15:16:31 -181.838625 0.0376 BFGS: 30 15:16:31 -181.838880 0.0217 BFGS: 31 15:16:31 -181.838975 0.0061 BFGS: 32 15:16:31 -181.838993 0.0029 BFGS: 33 15:16:31 -181.838997 0.0016 BFGS: 34 15:16:31 -181.838998 0.0006 BFGS: 35 15:16:31 -181.838998 0.0002 BFGS: 36 15:16:31 -181.838998 0.0000 BFGS: 37 15:16:31 -181.838998 0.0000 BFGS: 38 15:16:31 -181.838998 0.0000 BFGS: 39 15:16:31 -181.838998 0.0000 BFGS: 40 15:16:32 -181.838998 0.0000 BFGS: 41 15:16:32 -181.838998 0.0000 Minimization converged after 41 steps. Maximum force component: 5.143050963189386e-09 eV/Angstrom Maximum stress component: 4.589648828975598e-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'] basis = [[3.33333330e-01 6.66666670e-01 6.12565340e-01] [6.66666663e-01 3.33333337e-01 6.12565340e-01] [6.66666663e-01 3.33333337e-01 3.87434660e-01] [3.33333330e-01 6.66666670e-01 3.87434660e-01] [7.56509168e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 7.56509174e-01 0.00000000e+00] [2.43490826e-01 2.43490832e-01 1.36662648e-36] [2.43490826e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.43490832e-01 6.73457047e-37] [7.56509168e-01 7.56509174e-01 0.00000000e+00] [8.67707647e-01 7.35415304e-01 5.00000000e-01] [2.64584696e-01 1.32292353e-01 5.00000000e-01] [8.67707647e-01 1.32292353e-01 5.00000000e-01] [1.32292346e-01 2.64584703e-01 5.00000000e-01] [7.35415297e-01 8.67707654e-01 5.00000000e-01] [1.32292346e-01 8.67707654e-01 5.00000000e-01] [3.79570906e-01 3.33333361e-09 8.13168089e-01] [9.99999997e-01 3.79570913e-01 8.13168089e-01] [6.20429087e-01 6.20429094e-01 8.13168089e-01] [6.20429087e-01 3.33333361e-09 8.13168089e-01] [9.99999997e-01 6.20429094e-01 8.13168089e-01] [3.79570906e-01 3.79570913e-01 8.13168089e-01] [9.99999997e-01 3.79570913e-01 1.86831911e-01] [3.79570906e-01 3.33333361e-09 1.86831911e-01] [6.20429087e-01 6.20429094e-01 1.86831911e-01] [9.99999997e-01 6.20429094e-01 1.86831911e-01] [6.20429087e-01 3.33333361e-09 1.86831911e-01] [3.79570906e-01 3.79570913e-01 1.86831911e-01] [7.91534575e-01 5.83069160e-01 6.87350710e-01] [4.16930840e-01 2.08465425e-01 6.87350710e-01] [7.91534575e-01 2.08465425e-01 6.87350710e-01] [2.08465418e-01 4.16930847e-01 6.87350710e-01] [5.83069153e-01 7.91534582e-01 6.87350710e-01] [2.08465418e-01 7.91534582e-01 6.87350710e-01] [5.83069153e-01 7.91534582e-01 3.12649290e-01] [2.08465418e-01 4.16930847e-01 3.12649290e-01] [2.08465418e-01 7.91534582e-01 3.12649290e-01] [4.16930840e-01 2.08465425e-01 3.12649290e-01] [7.91534575e-01 5.83069160e-01 3.12649290e-01] [7.91534575e-01 2.08465425e-01 3.12649290e-01]] cellpar = Cell([[10.08148640981937, -4.56377767923735e-18, -1.1462005892053486e-38], [-5.040743204909685, 8.730823338811154, 5.1340480319016865e-37], [-1.8856895540855797e-36, -4.220456945429836e-36, 10.35543790873114]]) forces = [[-2.07106523e-31 -7.17438042e-32 5.14305096e-09] [ 8.28426093e-32 -1.43487608e-31 5.14305096e-09] [ 2.89949133e-31 7.17438042e-32 -5.14305096e-09] [-2.48527828e-31 4.30462825e-31 -5.14305096e-09] [-1.43213820e-09 6.48600141e-28 1.62824963e-48] [ 7.16069102e-10 -1.24026807e-09 -7.29323636e-47] [ 7.16069102e-10 1.24026807e-09 7.13041140e-47] [ 1.43213820e-09 -6.48604625e-28 -1.62824963e-48] [-7.16069102e-10 1.24026807e-09 7.29323636e-47] [-7.16069102e-10 -1.24026807e-09 -7.13041140e-47] [ 1.42657864e-25 -5.55604567e-10 8.50937513e-32] [ 4.81167669e-10 2.77802283e-10 -8.50937513e-32] [-4.81167669e-10 2.77802283e-10 1.67005095e-47] [-1.42657864e-25 5.55604567e-10 3.23069052e-47] [-4.81167669e-10 -2.77802283e-10 -1.56063957e-47] [ 4.81167669e-10 -2.77802283e-10 -1.67005095e-47] [-2.27910678e-09 1.03192379e-27 -7.07814747e-10] [ 1.13955339e-09 -1.97376437e-09 -7.07814747e-10] [ 1.13955339e-09 1.97376437e-09 -7.07814747e-10] [ 2.27910678e-09 -1.03097318e-27 -7.07814747e-10] [-1.13955339e-09 1.97376437e-09 -7.07814747e-10] [-1.13955339e-09 -1.97376437e-09 -7.07814747e-10] [ 1.13955339e-09 -1.97376437e-09 7.07814747e-10] [-2.27910678e-09 1.03183411e-27 7.07814747e-10] [ 1.13955339e-09 1.97376437e-09 7.07814747e-10] [-1.13955339e-09 1.97376437e-09 7.07814747e-10] [ 2.27910678e-09 -1.03192379e-27 7.07814747e-10] [-1.13955339e-09 -1.97376437e-09 7.07814747e-10] [ 4.11218049e-27 3.90450745e-10 -6.59262702e-10] [-3.38140264e-10 -1.95225373e-10 -6.59262702e-10] [ 3.38140264e-10 -1.95225373e-10 -6.59262702e-10] [-4.11218049e-27 -3.90450745e-10 -6.59262702e-10] [ 3.38140264e-10 1.95225373e-10 -6.59262702e-10] [-3.38140264e-10 1.95225373e-10 -6.59262702e-10] [ 3.38140264e-10 1.95225373e-10 6.59262702e-10] [ 6.10378984e-26 -3.90450745e-10 6.59262702e-10] [-3.38140264e-10 1.95225373e-10 6.59262702e-10] [-3.38140264e-10 -1.95225373e-10 6.59262702e-10] [-9.33911016e-27 3.90450745e-10 6.59262702e-10] [ 3.38140264e-10 -1.95225373e-10 6.59262702e-10]] stress = [ 4.58964883e-11 4.58964883e-11 1.76709078e-11 -1.45420460e-33 -1.25937812e-33 -2.24863086e-26] energy per atom = -4.54597495200049 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0