element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: MEAM_LAMMPS_DuLenoskyHennig_2011_Si__MO_883726743759_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 18:17:11 -367.337338 0.3138 BFGS: 1 18:17:11 -367.369290 0.3139 BFGS: 2 18:17:11 -367.399508 0.3099 BFGS: 3 18:17:11 -367.405723 0.3063 BFGS: 4 18:17:11 -367.445912 0.2803 BFGS: 5 18:17:11 -367.478545 0.2550 BFGS: 6 18:17:11 -367.507206 0.2496 BFGS: 7 18:17:12 -367.533744 0.2902 BFGS: 8 18:17:12 -367.559158 0.3123 BFGS: 9 18:17:12 -367.583835 0.3187 BFGS: 10 18:17:12 -367.607757 0.3117 BFGS: 11 18:17:13 -367.630644 0.2924 BFGS: 12 18:17:13 -367.652030 0.2619 BFGS: 13 18:17:14 -367.671312 0.2205 BFGS: 14 18:17:14 -367.687777 0.1679 BFGS: 15 18:17:14 -367.700610 0.1026 BFGS: 16 18:17:14 -367.708900 0.0481 BFGS: 17 18:17:14 -367.711879 0.0451 BFGS: 18 18:17:14 -367.716099 0.0709 BFGS: 19 18:17:14 -367.721450 0.1055 BFGS: 20 18:17:15 -367.727184 0.1072 BFGS: 21 18:17:15 -367.732936 0.0729 BFGS: 22 18:17:15 -367.737149 0.0218 BFGS: 23 18:17:15 -367.738727 0.0071 BFGS: 24 18:17:15 -367.738974 0.0062 BFGS: 25 18:17:15 -367.738994 0.0026 BFGS: 26 18:17:16 -367.738996 0.0017 BFGS: 27 18:17:16 -367.738998 0.0012 BFGS: 28 18:17:16 -367.739000 0.0005 BFGS: 29 18:17:16 -367.739001 0.0004 BFGS: 30 18:17:16 -367.739001 0.0002 BFGS: 31 18:17:16 -367.739001 0.0002 BFGS: 32 18:17:16 -367.739001 0.0001 BFGS: 33 18:17:17 -367.739001 0.0000 BFGS: 34 18:17:17 -367.739001 0.0000 BFGS: 35 18:17:17 -367.739001 0.0000 BFGS: 36 18:17:17 -367.739001 0.0000 BFGS: 37 18:17:17 -367.739001 0.0000 BFGS: 38 18:17:17 -367.739001 0.0000 BFGS: 39 18:17:17 -367.739001 0.0000 Minimization converged after 39 steps. Maximum force component: 4.27243372585143e-09 eV/Angstrom Maximum stress component: 3.3700791916198082e-12 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', '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 = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.10861948 0.10861948 0.10861948] [0.89138052 0.89138052 0.10861948] [0.89138052 0.10861948 0.89138052] [0.10861948 0.89138052 0.89138052] [0.60861948 0.60861948 0.60861948] [0.39138052 0.39138052 0.60861948] [0.39138052 0.60861948 0.39138052] [0.60861948 0.39138052 0.39138052] [0.06760486 0.06760486 0.29158399] [0.93239514 0.93239514 0.29158399] [0.93239514 0.06760486 0.70841601] [0.06760486 0.93239514 0.70841601] [0.29158399 0.06760486 0.06760486] [0.29158399 0.93239514 0.93239514] [0.70841601 0.93239514 0.06760486] [0.70841601 0.06760486 0.93239514] [0.06760486 0.29158399 0.06760486] [0.93239514 0.29158399 0.93239514] [0.06760486 0.70841601 0.93239514] [0.93239514 0.70841601 0.06760486] [0.56760486 0.56760486 0.79158399] [0.43239514 0.43239514 0.79158399] [0.43239514 0.56760486 0.20841601] [0.56760486 0.43239514 0.20841601] [0.79158399 0.56760486 0.56760486] [0.79158399 0.43239514 0.43239514] [0.20841601 0.43239514 0.56760486] [0.20841601 0.56760486 0.43239514] [0.56760486 0.79158399 0.56760486] [0.43239514 0.79158399 0.43239514] [0.56760486 0.20841601 0.43239514] [0.43239514 0.20841601 0.56760486] [0.52230775 0.86805364 0.73621982] [0.47769225 0.13194636 0.73621982] [0.47769225 0.86805364 0.26378018] [0.52230775 0.13194636 0.26378018] [0.73621982 0.52230775 0.86805364] [0.73621982 0.47769225 0.13194636] [0.26378018 0.47769225 0.86805364] [0.26378018 0.52230775 0.13194636] [0.86805364 0.73621982 0.52230775] [0.13194636 0.73621982 0.47769225] [0.86805364 0.26378018 0.47769225] [0.13194636 0.26378018 0.52230775] [0.86805364 0.52230775 0.73621982] [0.13194636 0.47769225 0.73621982] [0.86805364 0.47769225 0.26378018] [0.13194636 0.52230775 0.26378018] [0.52230775 0.73621982 0.86805364] [0.47769225 0.73621982 0.13194636] [0.47769225 0.26378018 0.86805364] [0.52230775 0.26378018 0.13194636] [0.73621982 0.86805364 0.52230775] [0.73621982 0.13194636 0.47769225] [0.26378018 0.86805364 0.47769225] [0.26378018 0.13194636 0.52230775] [0.02230775 0.36805364 0.23621982] [0.97769225 0.63194636 0.23621982] [0.97769225 0.36805364 0.76378018] [0.02230775 0.63194636 0.76378018] [0.23621982 0.02230775 0.36805364] [0.23621982 0.97769225 0.63194636] [0.76378018 0.97769225 0.36805364] [0.76378018 0.02230775 0.63194636] [0.36805364 0.23621982 0.02230775] [0.63194636 0.23621982 0.97769225] [0.36805364 0.76378018 0.97769225] [0.63194636 0.76378018 0.02230775] [0.36805364 0.02230775 0.23621982] [0.63194636 0.97769225 0.23621982] [0.36805364 0.97769225 0.76378018] [0.63194636 0.02230775 0.76378018] [0.02230775 0.23621982 0.36805364] [0.97769225 0.23621982 0.63194636] [0.97769225 0.76378018 0.36805364] [0.02230775 0.76378018 0.63194636] [0.23621982 0.36805364 0.02230775] [0.23621982 0.63194636 0.97769225] [0.76378018 0.36805364 0.97769225] [0.76378018 0.63194636 0.02230775]] cellpar = Cell([[12.371471478114922, -3.61432421317975e-32, 2.5795867682636527e-32], [1.6823705482696597e-33, 12.371471478114922, -5.799622206773999e-18], [-5.816584124608252e-32, -5.799622206773729e-18, 12.371471478114922]]) forces = [[-1.52490159e-31 -1.52490159e-31 -1.52490159e-31] [-2.03320212e-31 -2.03320212e-31 -2.03320212e-31] [ 1.12603512e-09 1.12603512e-09 1.12603512e-09] [-1.12603512e-09 -1.12603512e-09 1.12603512e-09] [-1.12603512e-09 1.12603512e-09 -1.12603512e-09] [ 1.12603512e-09 -1.12603512e-09 -1.12603512e-09] [ 1.12603512e-09 1.12603512e-09 1.12603512e-09] [-1.12603512e-09 -1.12603512e-09 1.12603512e-09] [-1.12603512e-09 1.12603512e-09 -1.12603512e-09] [ 1.12603512e-09 -1.12603512e-09 -1.12603512e-09] [-4.27243373e-09 -4.27243373e-09 -2.63739646e-09] [ 4.27243373e-09 4.27243373e-09 -2.63739646e-09] [ 4.27243373e-09 -4.27243373e-09 2.63739646e-09] [-4.27243373e-09 4.27243373e-09 2.63739646e-09] [-2.63739646e-09 -4.27243373e-09 -4.27243373e-09] [-2.63739646e-09 4.27243373e-09 4.27243373e-09] [ 2.63739646e-09 4.27243373e-09 -4.27243373e-09] [ 2.63739646e-09 -4.27243373e-09 4.27243373e-09] [-4.27243373e-09 -2.63739646e-09 -4.27243373e-09] [ 4.27243373e-09 -2.63739646e-09 4.27243373e-09] [-4.27243373e-09 2.63739646e-09 4.27243373e-09] [ 4.27243373e-09 2.63739646e-09 -4.27243373e-09] [-4.27243373e-09 -4.27243373e-09 -2.63739646e-09] [ 4.27243373e-09 4.27243373e-09 -2.63739646e-09] [ 4.27243373e-09 -4.27243373e-09 2.63739646e-09] [-4.27243373e-09 4.27243373e-09 2.63739646e-09] [-2.63739646e-09 -4.27243373e-09 -4.27243373e-09] [-2.63739646e-09 4.27243373e-09 4.27243373e-09] [ 2.63739646e-09 4.27243373e-09 -4.27243373e-09] [ 2.63739646e-09 -4.27243373e-09 4.27243373e-09] [-4.27243373e-09 -2.63739646e-09 -4.27243373e-09] [ 4.27243373e-09 -2.63739646e-09 4.27243373e-09] [-4.27243373e-09 2.63739646e-09 4.27243373e-09] [ 4.27243373e-09 2.63739646e-09 -4.27243373e-09] [-1.37084556e-09 3.00073025e-09 1.50076094e-09] [ 1.37084556e-09 -3.00073025e-09 1.50076094e-09] [ 1.37084556e-09 3.00073025e-09 -1.50076094e-09] [-1.37084556e-09 -3.00073025e-09 -1.50076094e-09] [ 1.50076094e-09 -1.37084556e-09 3.00073025e-09] [ 1.50076094e-09 1.37084556e-09 -3.00073025e-09] [-1.50076094e-09 1.37084556e-09 3.00073025e-09] [-1.50076094e-09 -1.37084556e-09 -3.00073025e-09] [ 3.00073025e-09 1.50076094e-09 -1.37084556e-09] [-3.00073025e-09 1.50076094e-09 1.37084556e-09] [ 3.00073025e-09 -1.50076094e-09 1.37084556e-09] [-3.00073025e-09 -1.50076094e-09 -1.37084556e-09] [ 3.00073025e-09 -1.37084556e-09 1.50076094e-09] [-3.00073025e-09 1.37084556e-09 1.50076094e-09] [ 3.00073025e-09 1.37084556e-09 -1.50076094e-09] [-3.00073025e-09 -1.37084556e-09 -1.50076094e-09] [-1.37084556e-09 1.50076094e-09 3.00073025e-09] [ 1.37084556e-09 1.50076094e-09 -3.00073025e-09] [ 1.37084556e-09 -1.50076094e-09 3.00073025e-09] [-1.37084556e-09 -1.50076094e-09 -3.00073025e-09] [ 1.50076094e-09 3.00073025e-09 -1.37084556e-09] [ 1.50076094e-09 -3.00073025e-09 1.37084556e-09] [-1.50076094e-09 3.00073025e-09 1.37084556e-09] [-1.50076094e-09 -3.00073025e-09 -1.37084556e-09] [-1.37084556e-09 3.00073025e-09 1.50076094e-09] [ 1.37084556e-09 -3.00073025e-09 1.50076094e-09] [ 1.37084556e-09 3.00073025e-09 -1.50076094e-09] [-1.37084556e-09 -3.00073025e-09 -1.50076094e-09] [ 1.50076094e-09 -1.37084556e-09 3.00073025e-09] [ 1.50076094e-09 1.37084556e-09 -3.00073025e-09] [-1.50076094e-09 1.37084556e-09 3.00073025e-09] [-1.50076094e-09 -1.37084556e-09 -3.00073025e-09] [ 3.00073025e-09 1.50076094e-09 -1.37084556e-09] [-3.00073025e-09 1.50076094e-09 1.37084556e-09] [ 3.00073025e-09 -1.50076094e-09 1.37084556e-09] [-3.00073025e-09 -1.50076094e-09 -1.37084556e-09] [ 3.00073025e-09 -1.37084556e-09 1.50076094e-09] [-3.00073025e-09 1.37084556e-09 1.50076094e-09] [ 3.00073025e-09 1.37084556e-09 -1.50076094e-09] [-3.00073025e-09 -1.37084556e-09 -1.50076094e-09] [-1.37084556e-09 1.50076094e-09 3.00073025e-09] [ 1.37084556e-09 1.50076094e-09 -3.00073025e-09] [ 1.37084556e-09 -1.50076094e-09 3.00073025e-09] [-1.37084556e-09 -1.50076094e-09 -3.00073025e-09] [ 1.50076094e-09 3.00073025e-09 -1.37084556e-09] [ 1.50076094e-09 -3.00073025e-09 1.37084556e-09] [-1.50076094e-09 3.00073025e-09 1.37084556e-09] [-1.50076094e-09 -3.00073025e-09 -1.37084556e-09]] stress = [ 3.37007919e-12 3.37007919e-12 3.37007919e-12 -7.15691810e-28 7.07299741e-60 8.94690277e-61] energy per atom = -4.484621960073218 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0