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_LenoskySadighAlonso_2000_Si__MO_533426548156_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 -365.659078 0.3725 BFGS: 1 18:17:11 -365.736810 0.2234 BFGS: 2 18:17:11 -365.777771 0.2329 BFGS: 3 18:17:11 -365.781192 0.2314 BFGS: 4 18:17:11 -365.814678 0.2082 BFGS: 5 18:17:11 -365.833661 0.2003 BFGS: 6 18:17:11 -365.847956 0.2510 BFGS: 7 18:17:11 -365.863921 0.2535 BFGS: 8 18:17:11 -365.882402 0.2216 BFGS: 9 18:17:11 -365.902191 0.1654 BFGS: 10 18:17:11 -365.921366 0.1115 BFGS: 11 18:17:11 -365.937763 0.0998 BFGS: 12 18:17:11 -365.949484 0.0717 BFGS: 13 18:17:11 -365.954828 0.0968 BFGS: 14 18:17:12 -365.959839 0.0840 BFGS: 15 18:17:12 -365.963979 0.0347 BFGS: 16 18:17:12 -365.966513 0.0405 BFGS: 17 18:17:12 -365.968913 0.0539 BFGS: 18 18:17:12 -365.972247 0.0819 BFGS: 19 18:17:12 -365.976327 0.0807 BFGS: 20 18:17:12 -365.979354 0.0440 BFGS: 21 18:17:12 -365.980422 0.0104 BFGS: 22 18:17:12 -365.980601 0.0045 BFGS: 23 18:17:12 -365.980628 0.0034 BFGS: 24 18:17:12 -365.980635 0.0014 BFGS: 25 18:17:12 -365.980637 0.0006 BFGS: 26 18:17:12 -365.980637 0.0004 BFGS: 27 18:17:12 -365.980637 0.0002 BFGS: 28 18:17:12 -365.980637 0.0001 BFGS: 29 18:17:13 -365.980637 0.0000 BFGS: 30 18:17:13 -365.980637 0.0000 BFGS: 31 18:17:13 -365.980637 0.0000 BFGS: 32 18:17:13 -365.980637 0.0000 BFGS: 33 18:17:13 -365.980637 0.0000 BFGS: 34 18:17:13 -365.980637 0.0000 Minimization converged after 34 steps. Maximum force component: 9.010861353950242e-10 eV/Angstrom Maximum stress component: 1.413800301722122e-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 = [[1.02689709e-33 1.02716264e-33 1.02716264e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.08469664e-01 1.08469664e-01 1.08469664e-01] [8.91530336e-01 8.91530336e-01 1.08469664e-01] [8.91530336e-01 1.08469664e-01 8.91530336e-01] [1.08469664e-01 8.91530336e-01 8.91530336e-01] [6.08469664e-01 6.08469664e-01 6.08469664e-01] [3.91530336e-01 3.91530336e-01 6.08469664e-01] [3.91530336e-01 6.08469664e-01 3.91530336e-01] [6.08469664e-01 3.91530336e-01 3.91530336e-01] [6.76594300e-02 6.76594300e-02 2.91123336e-01] [9.32340570e-01 9.32340570e-01 2.91123336e-01] [9.32340570e-01 6.76594300e-02 7.08876664e-01] [6.76594300e-02 9.32340570e-01 7.08876664e-01] [2.91123336e-01 6.76594300e-02 6.76594300e-02] [2.91123336e-01 9.32340570e-01 9.32340570e-01] [7.08876664e-01 9.32340570e-01 6.76594300e-02] [7.08876664e-01 6.76594300e-02 9.32340570e-01] [6.76594300e-02 2.91123336e-01 6.76594300e-02] [9.32340570e-01 2.91123336e-01 9.32340570e-01] [6.76594300e-02 7.08876664e-01 9.32340570e-01] [9.32340570e-01 7.08876664e-01 6.76594300e-02] [5.67659430e-01 5.67659430e-01 7.91123336e-01] [4.32340570e-01 4.32340570e-01 7.91123336e-01] [4.32340570e-01 5.67659430e-01 2.08876664e-01] [5.67659430e-01 4.32340570e-01 2.08876664e-01] [7.91123336e-01 5.67659430e-01 5.67659430e-01] [7.91123336e-01 4.32340570e-01 4.32340570e-01] [2.08876664e-01 4.32340570e-01 5.67659430e-01] [2.08876664e-01 5.67659430e-01 4.32340570e-01] [5.67659430e-01 7.91123336e-01 5.67659430e-01] [4.32340570e-01 7.91123336e-01 4.32340570e-01] [5.67659430e-01 2.08876664e-01 4.32340570e-01] [4.32340570e-01 2.08876664e-01 5.67659430e-01] [5.22369716e-01 8.67599504e-01 7.36150821e-01] [4.77630284e-01 1.32400496e-01 7.36150821e-01] [4.77630284e-01 8.67599504e-01 2.63849179e-01] [5.22369716e-01 1.32400496e-01 2.63849179e-01] [7.36150821e-01 5.22369716e-01 8.67599504e-01] [7.36150821e-01 4.77630284e-01 1.32400496e-01] [2.63849179e-01 4.77630284e-01 8.67599504e-01] [2.63849179e-01 5.22369716e-01 1.32400496e-01] [8.67599504e-01 7.36150821e-01 5.22369716e-01] [1.32400496e-01 7.36150821e-01 4.77630284e-01] [8.67599504e-01 2.63849179e-01 4.77630284e-01] [1.32400496e-01 2.63849179e-01 5.22369716e-01] [8.67599504e-01 5.22369716e-01 7.36150821e-01] [1.32400496e-01 4.77630284e-01 7.36150821e-01] [8.67599504e-01 4.77630284e-01 2.63849179e-01] [1.32400496e-01 5.22369716e-01 2.63849179e-01] [5.22369716e-01 7.36150821e-01 8.67599504e-01] [4.77630284e-01 7.36150821e-01 1.32400496e-01] [4.77630284e-01 2.63849179e-01 8.67599504e-01] [5.22369716e-01 2.63849179e-01 1.32400496e-01] [7.36150821e-01 8.67599504e-01 5.22369716e-01] [7.36150821e-01 1.32400496e-01 4.77630284e-01] [2.63849179e-01 8.67599504e-01 4.77630284e-01] [2.63849179e-01 1.32400496e-01 5.22369716e-01] [2.23697158e-02 3.67599504e-01 2.36150821e-01] [9.77630284e-01 6.32400496e-01 2.36150821e-01] [9.77630284e-01 3.67599504e-01 7.63849179e-01] [2.23697158e-02 6.32400496e-01 7.63849179e-01] [2.36150821e-01 2.23697158e-02 3.67599504e-01] [2.36150821e-01 9.77630284e-01 6.32400496e-01] [7.63849179e-01 9.77630284e-01 3.67599504e-01] [7.63849179e-01 2.23697158e-02 6.32400496e-01] [3.67599504e-01 2.36150821e-01 2.23697158e-02] [6.32400496e-01 2.36150821e-01 9.77630284e-01] [3.67599504e-01 7.63849179e-01 9.77630284e-01] [6.32400496e-01 7.63849179e-01 2.23697158e-02] [3.67599504e-01 2.23697158e-02 2.36150821e-01] [6.32400496e-01 9.77630284e-01 2.36150821e-01] [3.67599504e-01 9.77630284e-01 7.63849179e-01] [6.32400496e-01 2.23697158e-02 7.63849179e-01] [2.23697158e-02 2.36150821e-01 3.67599504e-01] [9.77630284e-01 2.36150821e-01 6.32400496e-01] [9.77630284e-01 7.63849179e-01 3.67599504e-01] [2.23697158e-02 7.63849179e-01 6.32400496e-01] [2.36150821e-01 3.67599504e-01 2.23697158e-02] [2.36150821e-01 6.32400496e-01 9.77630284e-01] [7.63849179e-01 3.67599504e-01 9.77630284e-01] [7.63849179e-01 6.32400496e-01 2.23697158e-02]] cellpar = Cell([[12.396572184307928, -2.194513246579487e-32, 1.0075137281776161e-32], [6.0765980819867306e-33, 12.396572184307928, 2.5136071106136134e-18], [-1.0721583215812864e-32, 2.5136071106138603e-18, 12.396572184307928]]) forces = [[-1.52799549e-31 -1.52799549e-31 -1.52799549e-31] [-2.03732732e-31 -2.03732732e-31 2.03732732e-31] [ 7.83664185e-10 7.83664185e-10 7.83664185e-10] [-7.83664185e-10 -7.83664185e-10 7.83664185e-10] [-7.83664185e-10 7.83664185e-10 -7.83664185e-10] [ 7.83664185e-10 -7.83664185e-10 -7.83664185e-10] [ 7.83664185e-10 7.83664185e-10 7.83664185e-10] [-7.83664185e-10 -7.83664185e-10 7.83664185e-10] [-7.83664185e-10 7.83664185e-10 -7.83664185e-10] [ 7.83664185e-10 -7.83664185e-10 -7.83664185e-10] [-9.01086135e-10 -9.01086135e-10 4.91859362e-10] [ 9.01086135e-10 9.01086135e-10 4.91859362e-10] [ 9.01086135e-10 -9.01086135e-10 -4.91859362e-10] [-9.01086135e-10 9.01086135e-10 -4.91859362e-10] [ 4.91859362e-10 -9.01086135e-10 -9.01086135e-10] [ 4.91859362e-10 9.01086135e-10 9.01086135e-10] [-4.91859362e-10 9.01086135e-10 -9.01086135e-10] [-4.91859362e-10 -9.01086135e-10 9.01086135e-10] [-9.01086135e-10 4.91859362e-10 -9.01086135e-10] [ 9.01086135e-10 4.91859362e-10 9.01086135e-10] [-9.01086135e-10 -4.91859362e-10 9.01086135e-10] [ 9.01086135e-10 -4.91859362e-10 -9.01086135e-10] [-9.01086135e-10 -9.01086135e-10 4.91859362e-10] [ 9.01086135e-10 9.01086135e-10 4.91859362e-10] [ 9.01086135e-10 -9.01086135e-10 -4.91859362e-10] [-9.01086135e-10 9.01086135e-10 -4.91859362e-10] [ 4.91859362e-10 -9.01086135e-10 -9.01086135e-10] [ 4.91859362e-10 9.01086135e-10 9.01086135e-10] [-4.91859362e-10 9.01086135e-10 -9.01086135e-10] [-4.91859362e-10 -9.01086135e-10 9.01086135e-10] [-9.01086135e-10 4.91859362e-10 -9.01086135e-10] [ 9.01086135e-10 4.91859362e-10 9.01086135e-10] [-9.01086135e-10 -4.91859362e-10 9.01086135e-10] [ 9.01086135e-10 -4.91859362e-10 -9.01086135e-10] [-2.04298324e-11 5.03286628e-10 -4.97977459e-11] [ 2.04298324e-11 -5.03286628e-10 -4.97977459e-11] [ 2.04298324e-11 5.03286628e-10 4.97977459e-11] [-2.04298324e-11 -5.03286628e-10 4.97977459e-11] [-4.97977459e-11 -2.04298324e-11 5.03286628e-10] [-4.97977459e-11 2.04298324e-11 -5.03286628e-10] [ 4.97977459e-11 2.04298324e-11 5.03286628e-10] [ 4.97977459e-11 -2.04298324e-11 -5.03286628e-10] [ 5.03286628e-10 -4.97977459e-11 -2.04298324e-11] [-5.03286628e-10 -4.97977459e-11 2.04298324e-11] [ 5.03286628e-10 4.97977459e-11 2.04298324e-11] [-5.03286628e-10 4.97977459e-11 -2.04298324e-11] [ 5.03286628e-10 -2.04298324e-11 -4.97977459e-11] [-5.03286628e-10 2.04298324e-11 -4.97977459e-11] [ 5.03286628e-10 2.04298324e-11 4.97977459e-11] [-5.03286628e-10 -2.04298324e-11 4.97977459e-11] [-2.04298324e-11 -4.97977459e-11 5.03286628e-10] [ 2.04298324e-11 -4.97977459e-11 -5.03286628e-10] [ 2.04298324e-11 4.97977459e-11 5.03286628e-10] [-2.04298324e-11 4.97977459e-11 -5.03286628e-10] [-4.97977459e-11 5.03286628e-10 -2.04298324e-11] [-4.97977459e-11 -5.03286628e-10 2.04298324e-11] [ 4.97977459e-11 5.03286628e-10 2.04298324e-11] [ 4.97977459e-11 -5.03286628e-10 -2.04298324e-11] [-2.04298324e-11 5.03286628e-10 -4.97977459e-11] [ 2.04298324e-11 -5.03286628e-10 -4.97977459e-11] [ 2.04298324e-11 5.03286628e-10 4.97977459e-11] [-2.04298324e-11 -5.03286628e-10 4.97977459e-11] [-4.97977459e-11 -2.04298324e-11 5.03286628e-10] [-4.97977459e-11 2.04298324e-11 -5.03286628e-10] [ 4.97977459e-11 2.04298324e-11 5.03286628e-10] [ 4.97977459e-11 -2.04298324e-11 -5.03286628e-10] [ 5.03286628e-10 -4.97977459e-11 -2.04298324e-11] [-5.03286628e-10 -4.97977459e-11 2.04298324e-11] [ 5.03286628e-10 4.97977459e-11 2.04298324e-11] [-5.03286628e-10 4.97977459e-11 -2.04298324e-11] [ 5.03286628e-10 -2.04298324e-11 -4.97977459e-11] [-5.03286628e-10 2.04298324e-11 -4.97977459e-11] [ 5.03286628e-10 2.04298324e-11 4.97977459e-11] [-5.03286628e-10 -2.04298324e-11 4.97977459e-11] [-2.04298324e-11 -4.97977459e-11 5.03286628e-10] [ 2.04298324e-11 -4.97977459e-11 -5.03286628e-10] [ 2.04298324e-11 4.97977459e-11 5.03286628e-10] [-2.04298324e-11 4.97977459e-11 -5.03286628e-10] [-4.97977459e-11 5.03286628e-10 -2.04298324e-11] [-4.97977459e-11 -5.03286628e-10 2.04298324e-11] [ 4.97977459e-11 5.03286628e-10 2.04298324e-11] [ 4.97977459e-11 -5.03286628e-10 -2.04298324e-11]] stress = [ 1.41380030e-12 1.41380030e-12 1.41380030e-12 -3.83589341e-29 -9.35759020e-35 1.70136449e-51] energy per atom = -4.463178500676689 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0