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: Sim_LAMMPS_MEAM_DuLenoskyHennig_2011_Si__SM_662785656123_000 ==== 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 16:30:25 -367.337338 0.313773 BFGS: 1 16:30:26 -367.369290 0.313878 BFGS: 2 16:30:26 -367.399508 0.309875 BFGS: 3 16:30:26 -367.405723 0.306338 BFGS: 4 16:30:26 -367.445912 0.280299 BFGS: 5 16:30:26 -367.478545 0.254962 BFGS: 6 16:30:26 -367.507206 0.249590 BFGS: 7 16:30:26 -367.533744 0.290171 BFGS: 8 16:30:26 -367.559158 0.312263 BFGS: 9 16:30:26 -367.583835 0.318732 BFGS: 10 16:30:27 -367.607757 0.311652 BFGS: 11 16:30:27 -367.630644 0.292424 BFGS: 12 16:30:27 -367.652030 0.261911 BFGS: 13 16:30:27 -367.671312 0.220485 BFGS: 14 16:30:28 -367.687777 0.167879 BFGS: 15 16:30:28 -367.700610 0.102601 BFGS: 16 16:30:28 -367.708900 0.048078 BFGS: 17 16:30:28 -367.711879 0.045120 BFGS: 18 16:30:28 -367.716099 0.070932 BFGS: 19 16:30:28 -367.721450 0.105510 BFGS: 20 16:30:28 -367.727184 0.107226 BFGS: 21 16:30:29 -367.732936 0.072882 BFGS: 22 16:30:29 -367.737149 0.021828 BFGS: 23 16:30:29 -367.738727 0.007074 BFGS: 24 16:30:29 -367.738974 0.006241 BFGS: 25 16:30:29 -367.738994 0.002582 BFGS: 26 16:30:30 -367.738996 0.001664 BFGS: 27 16:30:30 -367.738998 0.001186 BFGS: 28 16:30:30 -367.739000 0.000520 BFGS: 29 16:30:30 -367.739001 0.000355 BFGS: 30 16:30:31 -367.739001 0.000185 BFGS: 31 16:30:31 -367.739001 0.000172 BFGS: 32 16:30:31 -367.739001 0.000088 BFGS: 33 16:30:31 -367.739001 0.000033 BFGS: 34 16:30:31 -367.739001 0.000019 BFGS: 35 16:30:31 -367.739001 0.000009 BFGS: 36 16:30:31 -367.739001 0.000003 BFGS: 37 16:30:32 -367.739001 0.000000 BFGS: 38 16:30:32 -367.739001 0.000000 BFGS: 39 16:30:32 -367.739001 0.000000 Minimization converged after 39 steps. Maximum force component: 4.272421945195227e-09 eV/Angstrom Maximum stress component: 3.3696608412886436e-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([[12.371471478114918, -7.714462290634456e-33, 7.15506029517314e-33], [-2.4414628022548617e-32, 12.371471478114918, 8.322081238880467e-20], [-8.571399203721272e-33, 8.322081238901573e-20, 12.371471478114918]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.12605954e-09 1.12605954e-09 1.12605954e-09] [-1.12605954e-09 -1.12605954e-09 1.12605954e-09] [-1.12605954e-09 1.12605954e-09 -1.12605954e-09] [ 1.12605954e-09 -1.12605954e-09 -1.12605954e-09] [ 1.12605954e-09 1.12605954e-09 1.12605954e-09] [-1.12605954e-09 -1.12605954e-09 1.12605954e-09] [-1.12605954e-09 1.12605954e-09 -1.12605954e-09] [ 1.12605954e-09 -1.12605954e-09 -1.12605954e-09] [-4.27242195e-09 -4.27242195e-09 -2.63740739e-09] [ 4.27242195e-09 4.27242195e-09 -2.63740739e-09] [ 4.27242195e-09 -4.27242195e-09 2.63740739e-09] [-4.27242195e-09 4.27242195e-09 2.63740739e-09] [-2.63740739e-09 -4.27242195e-09 -4.27242195e-09] [-2.63740739e-09 4.27242195e-09 4.27242195e-09] [ 2.63740739e-09 4.27242195e-09 -4.27242195e-09] [ 2.63740739e-09 -4.27242195e-09 4.27242195e-09] [-4.27242195e-09 -2.63740739e-09 -4.27242195e-09] [ 4.27242195e-09 -2.63740739e-09 4.27242195e-09] [-4.27242195e-09 2.63740739e-09 4.27242195e-09] [ 4.27242195e-09 2.63740739e-09 -4.27242195e-09] [-4.27242195e-09 -4.27242195e-09 -2.63740739e-09] [ 4.27242195e-09 4.27242195e-09 -2.63740739e-09] [ 4.27242195e-09 -4.27242195e-09 2.63740739e-09] [-4.27242195e-09 4.27242195e-09 2.63740739e-09] [-2.63740739e-09 -4.27242195e-09 -4.27242195e-09] [-2.63740739e-09 4.27242195e-09 4.27242195e-09] [ 2.63740739e-09 4.27242195e-09 -4.27242195e-09] [ 2.63740739e-09 -4.27242195e-09 4.27242195e-09] [-4.27242195e-09 -2.63740739e-09 -4.27242195e-09] [ 4.27242195e-09 -2.63740739e-09 4.27242195e-09] [-4.27242195e-09 2.63740739e-09 4.27242195e-09] [ 4.27242195e-09 2.63740739e-09 -4.27242195e-09] [-1.37083951e-09 3.00070409e-09 1.50077028e-09] [ 1.37083951e-09 -3.00070409e-09 1.50077028e-09] [ 1.37083951e-09 3.00070409e-09 -1.50077028e-09] [-1.37083951e-09 -3.00070409e-09 -1.50077028e-09] [ 1.50077028e-09 -1.37083951e-09 3.00070409e-09] [ 1.50077028e-09 1.37083951e-09 -3.00070409e-09] [-1.50077028e-09 1.37083951e-09 3.00070409e-09] [-1.50077028e-09 -1.37083951e-09 -3.00070409e-09] [ 3.00070409e-09 1.50077028e-09 -1.37083951e-09] [-3.00070409e-09 1.50077028e-09 1.37083951e-09] [ 3.00070409e-09 -1.50077028e-09 1.37083951e-09] [-3.00070409e-09 -1.50077028e-09 -1.37083951e-09] [ 3.00070409e-09 -1.37083951e-09 1.50077028e-09] [-3.00070409e-09 1.37083951e-09 1.50077028e-09] [ 3.00070409e-09 1.37083951e-09 -1.50077028e-09] [-3.00070409e-09 -1.37083951e-09 -1.50077028e-09] [-1.37083951e-09 1.50077028e-09 3.00070409e-09] [ 1.37083951e-09 1.50077028e-09 -3.00070409e-09] [ 1.37083951e-09 -1.50077028e-09 3.00070409e-09] [-1.37083951e-09 -1.50077028e-09 -3.00070409e-09] [ 1.50077028e-09 3.00070409e-09 -1.37083951e-09] [ 1.50077028e-09 -3.00070409e-09 1.37083951e-09] [-1.50077028e-09 3.00070409e-09 1.37083951e-09] [-1.50077028e-09 -3.00070409e-09 -1.37083951e-09] [-1.37083951e-09 3.00070409e-09 1.50077028e-09] [ 1.37083951e-09 -3.00070409e-09 1.50077028e-09] [ 1.37083951e-09 3.00070409e-09 -1.50077028e-09] [-1.37083951e-09 -3.00070409e-09 -1.50077028e-09] [ 1.50077028e-09 -1.37083951e-09 3.00070409e-09] [ 1.50077028e-09 1.37083951e-09 -3.00070409e-09] [-1.50077028e-09 1.37083951e-09 3.00070409e-09] [-1.50077028e-09 -1.37083951e-09 -3.00070409e-09] [ 3.00070409e-09 1.50077028e-09 -1.37083951e-09] [-3.00070409e-09 1.50077028e-09 1.37083951e-09] [ 3.00070409e-09 -1.50077028e-09 1.37083951e-09] [-3.00070409e-09 -1.50077028e-09 -1.37083951e-09] [ 3.00070409e-09 -1.37083951e-09 1.50077028e-09] [-3.00070409e-09 1.37083951e-09 1.50077028e-09] [ 3.00070409e-09 1.37083951e-09 -1.50077028e-09] [-3.00070409e-09 -1.37083951e-09 -1.50077028e-09] [-1.37083951e-09 1.50077028e-09 3.00070409e-09] [ 1.37083951e-09 1.50077028e-09 -3.00070409e-09] [ 1.37083951e-09 -1.50077028e-09 3.00070409e-09] [-1.37083951e-09 -1.50077028e-09 -3.00070409e-09] [ 1.50077028e-09 3.00070409e-09 -1.37083951e-09] [ 1.50077028e-09 -3.00070409e-09 1.37083951e-09] [-1.50077028e-09 3.00070409e-09 1.37083951e-09] [-1.50077028e-09 -3.00070409e-09 -1.37083951e-09]] stress = [ 3.36966084e-12 3.36966084e-12 3.36966084e-12 -5.60948261e-29 -6.31286546e-62 -7.32977171e-61] energy per atom = -4.484621960073205 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0