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_LenoskySadighAlonso_2000_Si__SM_622320990752_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 15:23:18 -181.327340 0.332430 BFGS: 1 15:23:19 -181.335393 0.327313 BFGS: 2 15:23:19 -181.374679 0.280923 BFGS: 3 15:23:19 -181.384266 0.267426 BFGS: 4 15:23:19 -181.412246 0.232174 BFGS: 5 15:23:20 -181.436799 0.199353 BFGS: 6 15:23:20 -181.457312 0.167709 BFGS: 7 15:23:20 -181.473371 0.136099 BFGS: 8 15:23:20 -181.486422 0.130469 BFGS: 9 15:23:21 -181.498997 0.146902 BFGS: 10 15:23:22 -181.513554 0.117084 BFGS: 11 15:23:24 -181.523593 0.098999 BFGS: 12 15:23:24 -181.528227 0.067878 BFGS: 13 15:23:25 -181.530568 0.058780 BFGS: 14 15:23:26 -181.531832 0.049062 BFGS: 15 15:23:26 -181.532418 0.052999 BFGS: 16 15:23:27 -181.532727 0.054160 BFGS: 17 15:23:27 -181.533019 0.052925 BFGS: 18 15:23:28 -181.533332 0.049121 BFGS: 19 15:23:28 -181.533578 0.044524 BFGS: 20 15:23:29 -181.533757 0.041281 BFGS: 21 15:23:29 -181.533955 0.039057 BFGS: 22 15:23:29 -181.534301 0.036837 BFGS: 23 15:23:30 -181.534937 0.042825 BFGS: 24 15:23:30 -181.536005 0.053948 BFGS: 25 15:23:30 -181.537446 0.065845 BFGS: 26 15:23:31 -181.538774 0.070534 BFGS: 27 15:23:31 -181.539444 0.042185 BFGS: 28 15:23:31 -181.539613 0.013427 BFGS: 29 15:23:32 -181.539638 0.002723 BFGS: 30 15:23:32 -181.539642 0.001038 BFGS: 31 15:23:32 -181.539642 0.000915 BFGS: 32 15:23:33 -181.539643 0.000603 BFGS: 33 15:23:34 -181.539643 0.000388 BFGS: 34 15:23:34 -181.539643 0.000253 BFGS: 35 15:23:35 -181.539643 0.000130 BFGS: 36 15:23:35 -181.539643 0.000058 BFGS: 37 15:23:35 -181.539643 0.000023 BFGS: 38 15:23:36 -181.539643 0.000004 BFGS: 39 15:23:36 -181.539643 0.000001 BFGS: 40 15:23:37 -181.539643 0.000000 BFGS: 41 15:23:38 -181.539643 0.000000 BFGS: 42 15:23:38 -181.539643 0.000000 Minimization converged after 42 steps. Maximum force component: 7.523939392235319e-09 eV/Angstrom Maximum stress component: 3.3323827731527295e-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'] basis = [[3.33333330e-01 6.66666670e-01 6.12441625e-01] [6.66666663e-01 3.33333337e-01 6.12441625e-01] [6.66666663e-01 3.33333337e-01 3.87558375e-01] [3.33333330e-01 6.66666670e-01 3.87558375e-01] [7.57486782e-01 3.33333361e-09 1.27577919e-36] [9.99999997e-01 7.57486789e-01 2.60914253e-36] [2.42513211e-01 2.42513218e-01 0.00000000e+00] [2.42513211e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.42513218e-01 0.00000000e+00] [7.57486782e-01 7.57486789e-01 7.23443926e-37] [8.67616009e-01 7.35232028e-01 5.00000000e-01] [2.64767972e-01 1.32383991e-01 5.00000000e-01] [8.67616009e-01 1.32383991e-01 5.00000000e-01] [1.32383984e-01 2.64767978e-01 5.00000000e-01] [7.35232022e-01 8.67616016e-01 5.00000000e-01] [1.32383984e-01 8.67616016e-01 5.00000000e-01] [3.79983056e-01 3.33333361e-09 8.13358313e-01] [9.99999997e-01 3.79983063e-01 8.13358313e-01] [6.20016937e-01 6.20016944e-01 8.13358313e-01] [6.20016937e-01 3.33333361e-09 8.13358313e-01] [9.99999997e-01 6.20016944e-01 8.13358313e-01] [3.79983056e-01 3.79983063e-01 8.13358313e-01] [9.99999997e-01 3.79983063e-01 1.86641687e-01] [3.79983056e-01 3.33333361e-09 1.86641687e-01] [6.20016937e-01 6.20016944e-01 1.86641687e-01] [9.99999997e-01 6.20016944e-01 1.86641687e-01] [6.20016937e-01 3.33333361e-09 1.86641687e-01] [3.79983056e-01 3.79983063e-01 1.86641687e-01] [7.91540695e-01 5.83081400e-01 6.87274734e-01] [4.16918600e-01 2.08459305e-01 6.87274734e-01] [7.91540695e-01 2.08459305e-01 6.87274734e-01] [2.08459298e-01 4.16918607e-01 6.87274734e-01] [5.83081393e-01 7.91540702e-01 6.87274734e-01] [2.08459298e-01 7.91540702e-01 6.87274734e-01] [5.83081393e-01 7.91540702e-01 3.12725266e-01] [2.08459298e-01 4.16918607e-01 3.12725266e-01] [2.08459298e-01 7.91540702e-01 3.12725266e-01] [4.16918600e-01 2.08459305e-01 3.12725266e-01] [7.91540695e-01 5.83081400e-01 3.12725266e-01] [7.91540695e-01 2.08459305e-01 3.12725266e-01]] cellpar = Cell([[10.073400010846433, 4.575764392007964e-19, -2.310936996948524e-37], [-5.036700005423216, 8.723820311875443, 9.825016017609006e-37], [3.3703390388898543e-37, 2.457412721662165e-36, 10.344331916750585]]) forces = [[ 8.27761610e-32 -1.43372516e-31 7.05071816e-09] [-1.65552322e-31 2.86745033e-31 7.05071816e-09] [-5.38045046e-31 -2.15058775e-31 -7.05071816e-09] [ 3.31104644e-31 -1.67496259e-45 -7.05071816e-09] [ 1.06650813e-09 4.83019379e-29 -2.44667449e-47] [-5.33254063e-10 9.23623131e-10 -4.25012450e-32] [-5.33254063e-10 -9.23623131e-10 8.50024900e-32] [-1.06650813e-09 -4.88754280e-29 8.50024900e-32] [ 5.33254063e-10 -9.23623131e-10 -1.04021079e-46] [ 5.33254063e-10 9.23623131e-10 -8.50024900e-32] [-3.08752544e-26 -2.51931422e-09 -2.50364101e-46] [ 2.18179011e-09 1.25965711e-09 7.51296405e-47] [-2.18179011e-09 1.25965711e-09 1.75234461e-46] [ 2.37670407e-25 2.51931422e-09 2.50364101e-46] [-2.18179011e-09 -1.25965711e-09 -7.51296405e-47] [ 2.18179011e-09 -1.25965711e-09 -1.75234461e-46] [ 1.19834058e-09 5.42903255e-29 2.70091264e-10] [-5.99170289e-10 1.03779338e-09 2.70091264e-10] [-5.99170289e-10 -1.03779338e-09 2.70091264e-10] [-1.19834058e-09 -5.48638156e-29 2.70091264e-10] [ 5.99170289e-10 -1.03779338e-09 2.70091264e-10] [ 5.99170289e-10 1.03779338e-09 2.70091264e-10] [-5.99170289e-10 1.03779338e-09 -2.70091264e-10] [ 1.19834058e-09 5.48638156e-29 -2.70091264e-10] [-5.99170289e-10 -1.03779338e-09 -2.70091264e-10] [ 5.99170289e-10 -1.03779338e-09 -2.70091264e-10] [-1.19834058e-09 -5.38602080e-29 -2.70091264e-10] [ 5.99170289e-10 1.03779338e-09 -2.70091264e-10] [ 6.83850878e-25 4.02115470e-09 -7.52393939e-09] [-3.48242212e-09 -2.01057735e-09 -7.52393939e-09] [ 3.48242212e-09 -2.01057735e-09 -7.52393939e-09] [ 1.43329734e-25 -4.02115470e-09 -7.52393939e-09] [ 3.48242212e-09 2.01057735e-09 -7.52393939e-09] [-3.48242212e-09 2.01057735e-09 -7.52393939e-09] [ 3.48242212e-09 2.01057735e-09 7.52393939e-09] [-2.70260572e-25 -4.02115470e-09 7.52393939e-09] [-3.48242212e-09 2.01057735e-09 7.52393939e-09] [-3.48242212e-09 -2.01057735e-09 7.52393939e-09] [-1.23090163e-24 4.02115470e-09 7.52393939e-09] [ 3.48242212e-09 -2.01057735e-09 7.52393939e-09]] stress = [ 1.28031362e-10 1.28031362e-10 3.33238277e-10 4.55292028e-34 7.29558124e-47 -2.58047201e-26] energy per atom = -4.538491072276222 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0