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 17:20:11 -362.857961 1.247969 BFGS: 1 17:20:12 -363.100367 1.565451 BFGS: 2 17:20:12 -363.598125 0.845018 BFGS: 3 17:20:13 -363.702704 0.688008 BFGS: 4 17:20:14 -363.845250 0.662139 BFGS: 5 17:20:14 -363.901732 0.646681 BFGS: 6 17:20:14 -363.951251 0.628071 BFGS: 7 17:20:15 -364.029826 0.597271 BFGS: 8 17:20:15 -364.108847 0.566615 BFGS: 9 17:20:16 -364.188712 0.535981 BFGS: 10 17:20:16 -364.268107 0.505394 BFGS: 11 17:20:17 -364.345632 0.474918 BFGS: 12 17:20:17 -364.420085 0.444619 BFGS: 13 17:20:17 -364.490525 0.414555 BFGS: 14 17:20:18 -364.556264 0.384770 BFGS: 15 17:20:18 -364.616844 0.355301 BFGS: 16 17:20:18 -364.671992 0.326177 BFGS: 17 17:20:19 -364.721581 0.297419 BFGS: 18 17:20:19 -364.765602 0.269044 BFGS: 19 17:20:20 -364.804135 0.241068 BFGS: 20 17:20:20 -364.837342 0.213504 BFGS: 21 17:20:21 -364.865454 0.186366 BFGS: 22 17:20:21 -364.888780 0.159670 BFGS: 23 17:20:22 -364.907725 0.133439 BFGS: 24 17:20:22 -364.922822 0.107706 BFGS: 25 17:20:23 -364.934806 0.082519 BFGS: 26 17:20:23 -364.944735 0.079650 BFGS: 27 17:20:23 -364.954120 0.091361 BFGS: 28 17:20:24 -364.964863 0.104937 BFGS: 29 17:20:24 -364.978885 0.116559 BFGS: 30 17:20:24 -364.998089 0.122570 BFGS: 31 17:20:25 -365.024773 0.114810 BFGS: 32 17:20:25 -365.040736 0.079306 BFGS: 33 17:20:26 -365.047150 0.031293 BFGS: 34 17:20:26 -365.048428 0.004974 BFGS: 35 17:20:26 -365.048484 0.001935 BFGS: 36 17:20:27 -365.048487 0.001420 BFGS: 37 17:20:27 -365.048488 0.000897 BFGS: 38 17:20:28 -365.048488 0.000253 BFGS: 39 17:20:28 -365.048488 0.000040 BFGS: 40 17:20:28 -365.048488 0.000003 BFGS: 41 17:20:29 -365.048488 0.000000 BFGS: 42 17:20:29 -365.048488 0.000000 BFGS: 43 17:20:30 -365.048488 0.000000 Minimization converged after 43 steps. Maximum force component: 6.32033743050431e-09 eV/Angstrom Maximum stress component: 1.599149251927204e-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 = [[2.58739092e-34 2.56790659e-34 2.56790659e-34] [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, -1.2601427429779191e-32, -1.823337574731047e-32], [-2.4922365422839827e-32, 12.679844609544787, -6.369077309116965e-18], [-7.090890971336391e-33, -6.369077309116768e-18, 12.679844609544787]]) forces = [[ 8.33552808e-31 8.33552808e-31 8.33552808e-31] [ 4.16776404e-31 4.16776404e-31 4.16776404e-31] [-2.64382690e-09 -2.64382690e-09 -2.64382690e-09] [ 2.64382690e-09 2.64382690e-09 -2.64382690e-09] [ 2.64382690e-09 -2.64382690e-09 2.64382690e-09] [-2.64382690e-09 2.64382690e-09 2.64382690e-09] [-2.64382690e-09 -2.64382690e-09 -2.64382690e-09] [ 2.64382690e-09 2.64382690e-09 -2.64382690e-09] [ 2.64382690e-09 -2.64382690e-09 2.64382690e-09] [-2.64382690e-09 2.64382690e-09 2.64382690e-09] [ 6.32033743e-09 6.32033743e-09 4.07936544e-09] [-6.32033743e-09 -6.32033743e-09 4.07936544e-09] [-6.32033743e-09 6.32033743e-09 -4.07936544e-09] [ 6.32033743e-09 -6.32033743e-09 -4.07936544e-09] [ 4.07936544e-09 6.32033743e-09 6.32033743e-09] [ 4.07936544e-09 -6.32033743e-09 -6.32033743e-09] [-4.07936544e-09 -6.32033743e-09 6.32033743e-09] [-4.07936544e-09 6.32033743e-09 -6.32033743e-09] [ 6.32033743e-09 4.07936544e-09 6.32033743e-09] [-6.32033743e-09 4.07936544e-09 -6.32033743e-09] [ 6.32033743e-09 -4.07936544e-09 -6.32033743e-09] [-6.32033743e-09 -4.07936544e-09 6.32033743e-09] [ 6.32033743e-09 6.32033743e-09 4.07936544e-09] [-6.32033743e-09 -6.32033743e-09 4.07936544e-09] [-6.32033743e-09 6.32033743e-09 -4.07936544e-09] [ 6.32033743e-09 -6.32033743e-09 -4.07936544e-09] [ 4.07936544e-09 6.32033743e-09 6.32033743e-09] [ 4.07936544e-09 -6.32033743e-09 -6.32033743e-09] [-4.07936544e-09 -6.32033743e-09 6.32033743e-09] [-4.07936544e-09 6.32033743e-09 -6.32033743e-09] [ 6.32033743e-09 4.07936544e-09 6.32033743e-09] [-6.32033743e-09 4.07936544e-09 -6.32033743e-09] [ 6.32033743e-09 -4.07936544e-09 -6.32033743e-09] [-6.32033743e-09 -4.07936544e-09 6.32033743e-09] [ 3.86601168e-11 -1.07888329e-09 -3.88894479e-09] [-3.86601168e-11 1.07888329e-09 -3.88894479e-09] [-3.86601168e-11 -1.07888329e-09 3.88894479e-09] [ 3.86601168e-11 1.07888329e-09 3.88894479e-09] [-3.88894479e-09 3.86601168e-11 -1.07888329e-09] [-3.88894479e-09 -3.86601168e-11 1.07888329e-09] [ 3.88894479e-09 -3.86601168e-11 -1.07888329e-09] [ 3.88894479e-09 3.86601168e-11 1.07888329e-09] [-1.07888329e-09 -3.88894479e-09 3.86601168e-11] [ 1.07888329e-09 -3.88894479e-09 -3.86601168e-11] [-1.07888329e-09 3.88894479e-09 -3.86601168e-11] [ 1.07888329e-09 3.88894479e-09 3.86601168e-11] [-1.07888329e-09 3.86601168e-11 -3.88894479e-09] [ 1.07888329e-09 -3.86601168e-11 -3.88894479e-09] [-1.07888329e-09 -3.86601168e-11 3.88894479e-09] [ 1.07888329e-09 3.86601168e-11 3.88894479e-09] [ 3.86601168e-11 -3.88894479e-09 -1.07888329e-09] [-3.86601168e-11 -3.88894479e-09 1.07888329e-09] [-3.86601168e-11 3.88894479e-09 -1.07888329e-09] [ 3.86601168e-11 3.88894479e-09 1.07888329e-09] [-3.88894479e-09 -1.07888329e-09 3.86601168e-11] [-3.88894479e-09 1.07888329e-09 -3.86601168e-11] [ 3.88894479e-09 -1.07888329e-09 -3.86601168e-11] [ 3.88894479e-09 1.07888329e-09 3.86601168e-11] [ 3.86601168e-11 -1.07888329e-09 -3.88894479e-09] [-3.86601168e-11 1.07888329e-09 -3.88894479e-09] [-3.86601168e-11 -1.07888329e-09 3.88894479e-09] [ 3.86601168e-11 1.07888329e-09 3.88894479e-09] [-3.88894479e-09 3.86601168e-11 -1.07888329e-09] [-3.88894479e-09 -3.86601168e-11 1.07888329e-09] [ 3.88894479e-09 -3.86601168e-11 -1.07888329e-09] [ 3.88894479e-09 3.86601168e-11 1.07888329e-09] [-1.07888329e-09 -3.88894479e-09 3.86601168e-11] [ 1.07888329e-09 -3.88894479e-09 -3.86601168e-11] [-1.07888329e-09 3.88894479e-09 -3.86601168e-11] [ 1.07888329e-09 3.88894479e-09 3.86601168e-11] [-1.07888329e-09 3.86601168e-11 -3.88894479e-09] [ 1.07888329e-09 -3.86601168e-11 -3.88894479e-09] [-1.07888329e-09 -3.86601168e-11 3.88894479e-09] [ 1.07888329e-09 3.86601168e-11 3.88894479e-09] [ 3.86601168e-11 -3.88894479e-09 -1.07888329e-09] [-3.86601168e-11 -3.88894479e-09 1.07888329e-09] [-3.86601168e-11 3.88894479e-09 -1.07888329e-09] [ 3.86601168e-11 3.88894479e-09 1.07888329e-09] [-3.88894479e-09 -1.07888329e-09 3.86601168e-11] [-3.88894479e-09 1.07888329e-09 -3.86601168e-11] [ 3.88894479e-09 -1.07888329e-09 -3.86601168e-11] [ 3.88894479e-09 1.07888329e-09 3.86601168e-11]] stress = [-1.59914925e-11 -1.59914925e-11 -1.59914925e-11 1.63802501e-27 7.53408751e-60 5.76290020e-60] energy per atom = -4.451810828113162 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0