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_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_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 18:17:12 -362.857961 1.2480 BFGS: 1 18:17:12 -363.100367 1.5655 BFGS: 2 18:17:12 -363.598125 0.8450 BFGS: 3 18:17:12 -363.702704 0.6880 BFGS: 4 18:17:12 -363.845250 0.6621 BFGS: 5 18:17:13 -363.901732 0.6467 BFGS: 6 18:17:13 -363.951251 0.6281 BFGS: 7 18:17:13 -364.029826 0.5973 BFGS: 8 18:17:13 -364.108847 0.5666 BFGS: 9 18:17:13 -364.188712 0.5360 BFGS: 10 18:17:13 -364.268107 0.5054 BFGS: 11 18:17:13 -364.345632 0.4749 BFGS: 12 18:17:13 -364.420085 0.4446 BFGS: 13 18:17:13 -364.490525 0.4146 BFGS: 14 18:17:13 -364.556264 0.3848 BFGS: 15 18:17:13 -364.616844 0.3553 BFGS: 16 18:17:14 -364.671992 0.3262 BFGS: 17 18:17:14 -364.721581 0.2974 BFGS: 18 18:17:14 -364.765602 0.2690 BFGS: 19 18:17:14 -364.804135 0.2411 BFGS: 20 18:17:14 -364.837342 0.2135 BFGS: 21 18:17:14 -364.865454 0.1864 BFGS: 22 18:17:14 -364.888780 0.1597 BFGS: 23 18:17:14 -364.907725 0.1334 BFGS: 24 18:17:15 -364.922822 0.1077 BFGS: 25 18:17:15 -364.934806 0.0825 BFGS: 26 18:17:15 -364.944735 0.0796 BFGS: 27 18:17:15 -364.954120 0.0914 BFGS: 28 18:17:15 -364.964863 0.1049 BFGS: 29 18:17:15 -364.978885 0.1166 BFGS: 30 18:17:16 -364.998089 0.1226 BFGS: 31 18:17:16 -365.024773 0.1148 BFGS: 32 18:17:16 -365.040736 0.0793 BFGS: 33 18:17:16 -365.047150 0.0313 BFGS: 34 18:17:16 -365.048428 0.0050 BFGS: 35 18:17:16 -365.048484 0.0019 BFGS: 36 18:17:17 -365.048487 0.0014 BFGS: 37 18:17:17 -365.048488 0.0009 BFGS: 38 18:17:17 -365.048488 0.0003 BFGS: 39 18:17:17 -365.048488 0.0000 BFGS: 40 18:17:17 -365.048488 0.0000 BFGS: 41 18:17:18 -365.048488 0.0000 BFGS: 42 18:17:18 -365.048488 0.0000 BFGS: 43 18:17:18 -365.048488 0.0000 Minimization converged after 43 steps. Maximum force component: 6.320183939858193e-09 eV/Angstrom Maximum stress component: 1.5991593013996203e-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', '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 = [[1.28045506e-33 1.28395330e-33 1.28395330e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.08146271e-01 1.08146271e-01 1.08146271e-01] [8.91853729e-01 8.91853729e-01 1.08146271e-01] [8.91853729e-01 1.08146271e-01 8.91853729e-01] [1.08146271e-01 8.91853729e-01 8.91853729e-01] [6.08146271e-01 6.08146271e-01 6.08146271e-01] [3.91853729e-01 3.91853729e-01 6.08146271e-01] [3.91853729e-01 6.08146271e-01 3.91853729e-01] [6.08146271e-01 3.91853729e-01 3.91853729e-01] [6.74273864e-02 6.74273864e-02 2.88159689e-01] [9.32572614e-01 9.32572614e-01 2.88159689e-01] [9.32572614e-01 6.74273864e-02 7.11840311e-01] [6.74273864e-02 9.32572614e-01 7.11840311e-01] [2.88159689e-01 6.74273864e-02 6.74273864e-02] [2.88159689e-01 9.32572614e-01 9.32572614e-01] [7.11840311e-01 9.32572614e-01 6.74273864e-02] [7.11840311e-01 6.74273864e-02 9.32572614e-01] [6.74273864e-02 2.88159689e-01 6.74273864e-02] [9.32572614e-01 2.88159689e-01 9.32572614e-01] [6.74273864e-02 7.11840311e-01 9.32572614e-01] [9.32572614e-01 7.11840311e-01 6.74273864e-02] [5.67427386e-01 5.67427386e-01 7.88159689e-01] [4.32572614e-01 4.32572614e-01 7.88159689e-01] [4.32572614e-01 5.67427386e-01 2.11840311e-01] [5.67427386e-01 4.32572614e-01 2.11840311e-01] [7.88159689e-01 5.67427386e-01 5.67427386e-01] [7.88159689e-01 4.32572614e-01 4.32572614e-01] [2.11840311e-01 4.32572614e-01 5.67427386e-01] [2.11840311e-01 5.67427386e-01 4.32572614e-01] [5.67427386e-01 7.88159689e-01 5.67427386e-01] [4.32572614e-01 7.88159689e-01 4.32572614e-01] [5.67427386e-01 2.11840311e-01 4.32572614e-01] [4.32572614e-01 2.11840311e-01 5.67427386e-01] [5.21883397e-01 8.68195277e-01 7.34275864e-01] [4.78116603e-01 1.31804723e-01 7.34275864e-01] [4.78116603e-01 8.68195277e-01 2.65724136e-01] [5.21883397e-01 1.31804723e-01 2.65724136e-01] [7.34275864e-01 5.21883397e-01 8.68195277e-01] [7.34275864e-01 4.78116603e-01 1.31804723e-01] [2.65724136e-01 4.78116603e-01 8.68195277e-01] [2.65724136e-01 5.21883397e-01 1.31804723e-01] [8.68195277e-01 7.34275864e-01 5.21883397e-01] [1.31804723e-01 7.34275864e-01 4.78116603e-01] [8.68195277e-01 2.65724136e-01 4.78116603e-01] [1.31804723e-01 2.65724136e-01 5.21883397e-01] [8.68195277e-01 5.21883397e-01 7.34275864e-01] [1.31804723e-01 4.78116603e-01 7.34275864e-01] [8.68195277e-01 4.78116603e-01 2.65724136e-01] [1.31804723e-01 5.21883397e-01 2.65724136e-01] [5.21883397e-01 7.34275864e-01 8.68195277e-01] [4.78116603e-01 7.34275864e-01 1.31804723e-01] [4.78116603e-01 2.65724136e-01 8.68195277e-01] [5.21883397e-01 2.65724136e-01 1.31804723e-01] [7.34275864e-01 8.68195277e-01 5.21883397e-01] [7.34275864e-01 1.31804723e-01 4.78116603e-01] [2.65724136e-01 8.68195277e-01 4.78116603e-01] [2.65724136e-01 1.31804723e-01 5.21883397e-01] [2.18833965e-02 3.68195277e-01 2.34275864e-01] [9.78116603e-01 6.31804723e-01 2.34275864e-01] [9.78116603e-01 3.68195277e-01 7.65724136e-01] [2.18833965e-02 6.31804723e-01 7.65724136e-01] [2.34275864e-01 2.18833965e-02 3.68195277e-01] [2.34275864e-01 9.78116603e-01 6.31804723e-01] [7.65724136e-01 9.78116603e-01 3.68195277e-01] [7.65724136e-01 2.18833965e-02 6.31804723e-01] [3.68195277e-01 2.34275864e-01 2.18833965e-02] [6.31804723e-01 2.34275864e-01 9.78116603e-01] [3.68195277e-01 7.65724136e-01 9.78116603e-01] [6.31804723e-01 7.65724136e-01 2.18833965e-02] [3.68195277e-01 2.18833965e-02 2.34275864e-01] [6.31804723e-01 9.78116603e-01 2.34275864e-01] [3.68195277e-01 9.78116603e-01 7.65724136e-01] [6.31804723e-01 2.18833965e-02 7.65724136e-01] [2.18833965e-02 2.34275864e-01 3.68195277e-01] [9.78116603e-01 2.34275864e-01 6.31804723e-01] [9.78116603e-01 7.65724136e-01 3.68195277e-01] [2.18833965e-02 7.65724136e-01 6.31804723e-01] [2.34275864e-01 3.68195277e-01 2.18833965e-02] [2.34275864e-01 6.31804723e-01 9.78116603e-01] [7.65724136e-01 3.68195277e-01 9.78116603e-01] [7.65724136e-01 6.31804723e-01 2.18833965e-02]] cellpar = Cell([[12.679844609544787, 1.7345734414769457e-32, -1.91243892686428e-33], [2.943672570967442e-32, 12.679844609544787, 2.7850833934026093e-18], [-2.76456877257199e-33, 2.785083393402796e-18, 12.679844609544787]]) forces = [[-1.87549382e-30 -1.87549382e-30 -1.04194101e-30] [-1.66710562e-30 -1.66710562e-30 -8.33552808e-31] [-2.64384044e-09 -2.64384044e-09 -2.64384044e-09] [ 2.64384044e-09 2.64384044e-09 -2.64384044e-09] [ 2.64384044e-09 -2.64384044e-09 2.64384044e-09] [-2.64384044e-09 2.64384044e-09 2.64384044e-09] [-2.64384044e-09 -2.64384044e-09 -2.64384044e-09] [ 2.64384044e-09 2.64384044e-09 -2.64384044e-09] [ 2.64384044e-09 -2.64384044e-09 2.64384044e-09] [-2.64384044e-09 2.64384044e-09 2.64384044e-09] [ 6.32018394e-09 6.32018394e-09 4.07936274e-09] [-6.32018394e-09 -6.32018394e-09 4.07936274e-09] [-6.32018394e-09 6.32018394e-09 -4.07936274e-09] [ 6.32018394e-09 -6.32018394e-09 -4.07936274e-09] [ 4.07936274e-09 6.32018394e-09 6.32018394e-09] [ 4.07936274e-09 -6.32018394e-09 -6.32018394e-09] [-4.07936274e-09 -6.32018394e-09 6.32018394e-09] [-4.07936274e-09 6.32018394e-09 -6.32018394e-09] [ 6.32018394e-09 4.07936274e-09 6.32018394e-09] [-6.32018394e-09 4.07936274e-09 -6.32018394e-09] [ 6.32018394e-09 -4.07936274e-09 -6.32018394e-09] [-6.32018394e-09 -4.07936274e-09 6.32018394e-09] [ 6.32018394e-09 6.32018394e-09 4.07936274e-09] [-6.32018394e-09 -6.32018394e-09 4.07936274e-09] [-6.32018394e-09 6.32018394e-09 -4.07936274e-09] [ 6.32018394e-09 -6.32018394e-09 -4.07936274e-09] [ 4.07936274e-09 6.32018394e-09 6.32018394e-09] [ 4.07936274e-09 -6.32018394e-09 -6.32018394e-09] [-4.07936274e-09 -6.32018394e-09 6.32018394e-09] [-4.07936274e-09 6.32018394e-09 -6.32018394e-09] [ 6.32018394e-09 4.07936274e-09 6.32018394e-09] [-6.32018394e-09 4.07936274e-09 -6.32018394e-09] [ 6.32018394e-09 -4.07936274e-09 -6.32018394e-09] [-6.32018394e-09 -4.07936274e-09 6.32018394e-09] [ 3.86541100e-11 -1.07890945e-09 -3.88886259e-09] [-3.86541100e-11 1.07890945e-09 -3.88886259e-09] [-3.86541100e-11 -1.07890945e-09 3.88886259e-09] [ 3.86541100e-11 1.07890945e-09 3.88886259e-09] [-3.88886259e-09 3.86541100e-11 -1.07890945e-09] [-3.88886259e-09 -3.86541100e-11 1.07890945e-09] [ 3.88886259e-09 -3.86541100e-11 -1.07890945e-09] [ 3.88886259e-09 3.86541100e-11 1.07890945e-09] [-1.07890945e-09 -3.88886259e-09 3.86541100e-11] [ 1.07890945e-09 -3.88886259e-09 -3.86541100e-11] [-1.07890945e-09 3.88886259e-09 -3.86541100e-11] [ 1.07890945e-09 3.88886259e-09 3.86541100e-11] [-1.07890945e-09 3.86541100e-11 -3.88886259e-09] [ 1.07890945e-09 -3.86541100e-11 -3.88886259e-09] [-1.07890945e-09 -3.86541100e-11 3.88886259e-09] [ 1.07890945e-09 3.86541100e-11 3.88886259e-09] [ 3.86541100e-11 -3.88886259e-09 -1.07890945e-09] [-3.86541100e-11 -3.88886259e-09 1.07890945e-09] [-3.86541100e-11 3.88886259e-09 -1.07890945e-09] [ 3.86541100e-11 3.88886259e-09 1.07890945e-09] [-3.88886259e-09 -1.07890945e-09 3.86541100e-11] [-3.88886259e-09 1.07890945e-09 -3.86541100e-11] [ 3.88886259e-09 -1.07890945e-09 -3.86541100e-11] [ 3.88886259e-09 1.07890945e-09 3.86541100e-11] [ 3.86541100e-11 -1.07890945e-09 -3.88886259e-09] [-3.86541100e-11 1.07890945e-09 -3.88886259e-09] [-3.86541100e-11 -1.07890945e-09 3.88886259e-09] [ 3.86541100e-11 1.07890945e-09 3.88886259e-09] [-3.88886259e-09 3.86541100e-11 -1.07890945e-09] [-3.88886259e-09 -3.86541100e-11 1.07890945e-09] [ 3.88886259e-09 -3.86541100e-11 -1.07890945e-09] [ 3.88886259e-09 3.86541100e-11 1.07890945e-09] [-1.07890945e-09 -3.88886259e-09 3.86541100e-11] [ 1.07890945e-09 -3.88886259e-09 -3.86541100e-11] [-1.07890945e-09 3.88886259e-09 -3.86541100e-11] [ 1.07890945e-09 3.88886259e-09 3.86541100e-11] [-1.07890945e-09 3.86541100e-11 -3.88886259e-09] [ 1.07890945e-09 -3.86541100e-11 -3.88886259e-09] [-1.07890945e-09 -3.86541100e-11 3.88886259e-09] [ 1.07890945e-09 3.86541100e-11 3.88886259e-09] [ 3.86541100e-11 -3.88886259e-09 -1.07890945e-09] [-3.86541100e-11 -3.88886259e-09 1.07890945e-09] [-3.86541100e-11 3.88886259e-09 -1.07890945e-09] [ 3.86541100e-11 3.88886259e-09 1.07890945e-09] [-3.88886259e-09 -1.07890945e-09 3.86541100e-11] [-3.88886259e-09 1.07890945e-09 -3.86541100e-11] [ 3.88886259e-09 -1.07890945e-09 -3.86541100e-11] [ 3.88886259e-09 1.07890945e-09 3.86541100e-11]] stress = [-1.59915930e-11 -1.59915930e-11 -1.59915930e-11 1.68564692e-28 -1.63550289e-33 4.08145361e-50] energy per atom = -4.451810828113153 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0