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: SW_LeeHwang_2012GGA_Si__MO_040570764911_001 ==== 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 18:17:43 -219.197006 1.2951 BFGS: 1 18:17:43 -220.018152 0.5446 BFGS: 2 18:17:43 -220.238286 0.2617 BFGS: 3 18:17:43 -220.265791 0.2477 BFGS: 4 18:17:43 -220.313924 0.2265 BFGS: 5 18:17:44 -220.345005 0.2172 BFGS: 6 18:17:44 -220.364358 0.2161 BFGS: 7 18:17:44 -220.375351 0.2180 BFGS: 8 18:17:44 -220.385749 0.2180 BFGS: 9 18:17:44 -220.398923 0.2126 BFGS: 10 18:17:44 -220.416676 0.1985 BFGS: 11 18:17:44 -220.438216 0.1771 BFGS: 12 18:17:44 -220.460022 0.1663 BFGS: 13 18:17:45 -220.481849 0.1721 BFGS: 14 18:17:45 -220.502142 0.1604 BFGS: 15 18:17:45 -220.519132 0.1304 BFGS: 16 18:17:45 -220.531375 0.0782 BFGS: 17 18:17:45 -220.537420 0.0691 BFGS: 18 18:17:46 -220.542397 0.0654 BFGS: 19 18:17:46 -220.548287 0.0736 BFGS: 20 18:17:46 -220.554572 0.1074 BFGS: 21 18:17:46 -220.564021 0.1272 BFGS: 22 18:17:46 -220.576714 0.1199 BFGS: 23 18:17:46 -220.587547 0.1008 BFGS: 24 18:17:46 -220.596502 0.0575 BFGS: 25 18:17:46 -220.600266 0.0213 BFGS: 26 18:17:46 -220.600617 0.0080 BFGS: 27 18:17:47 -220.600679 0.0019 BFGS: 28 18:17:47 -220.600682 0.0010 BFGS: 29 18:17:47 -220.600683 0.0007 BFGS: 30 18:17:47 -220.600683 0.0004 BFGS: 31 18:17:47 -220.600683 0.0001 BFGS: 32 18:17:47 -220.600683 0.0000 BFGS: 33 18:17:47 -220.600683 0.0000 BFGS: 34 18:17:47 -220.600683 0.0000 BFGS: 35 18:17:47 -220.600683 0.0000 BFGS: 36 18:17:47 -220.600683 0.0000 BFGS: 37 18:17:48 -220.600683 0.0000 Minimization converged after 37 steps. Maximum force component: 4.652639157045245e-09 eV/Angstrom Maximum stress component: 1.3773666320065498e-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 = [[5.14194918e-34 5.13581319e-34 5.13287864e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.07544681e-01 1.07544681e-01 1.07544681e-01] [8.92455319e-01 8.92455319e-01 1.07544681e-01] [8.92455319e-01 1.07544681e-01 8.92455319e-01] [1.07544681e-01 8.92455319e-01 8.92455319e-01] [6.07544681e-01 6.07544681e-01 6.07544681e-01] [3.92455319e-01 3.92455319e-01 6.07544681e-01] [3.92455319e-01 6.07544681e-01 3.92455319e-01] [6.07544681e-01 3.92455319e-01 3.92455319e-01] [6.78649433e-02 6.78649433e-02 2.88777175e-01] [9.32135057e-01 9.32135057e-01 2.88777175e-01] [9.32135057e-01 6.78649433e-02 7.11222825e-01] [6.78649433e-02 9.32135057e-01 7.11222825e-01] [2.88777175e-01 6.78649433e-02 6.78649433e-02] [2.88777175e-01 9.32135057e-01 9.32135057e-01] [7.11222825e-01 9.32135057e-01 6.78649433e-02] [7.11222825e-01 6.78649433e-02 9.32135057e-01] [6.78649433e-02 2.88777175e-01 6.78649433e-02] [9.32135057e-01 2.88777175e-01 9.32135057e-01] [6.78649433e-02 7.11222825e-01 9.32135057e-01] [9.32135057e-01 7.11222825e-01 6.78649433e-02] [5.67864943e-01 5.67864943e-01 7.88777175e-01] [4.32135057e-01 4.32135057e-01 7.88777175e-01] [4.32135057e-01 5.67864943e-01 2.11222825e-01] [5.67864943e-01 4.32135057e-01 2.11222825e-01] [7.88777175e-01 5.67864943e-01 5.67864943e-01] [7.88777175e-01 4.32135057e-01 4.32135057e-01] [2.11222825e-01 4.32135057e-01 5.67864943e-01] [2.11222825e-01 5.67864943e-01 4.32135057e-01] [5.67864943e-01 7.88777175e-01 5.67864943e-01] [4.32135057e-01 7.88777175e-01 4.32135057e-01] [5.67864943e-01 2.11222825e-01 4.32135057e-01] [4.32135057e-01 2.11222825e-01 5.67864943e-01] [5.22113609e-01 8.66236409e-01 7.35588940e-01] [4.77886391e-01 1.33763591e-01 7.35588940e-01] [4.77886391e-01 8.66236409e-01 2.64411060e-01] [5.22113609e-01 1.33763591e-01 2.64411060e-01] [7.35588940e-01 5.22113609e-01 8.66236409e-01] [7.35588940e-01 4.77886391e-01 1.33763591e-01] [2.64411060e-01 4.77886391e-01 8.66236409e-01] [2.64411060e-01 5.22113609e-01 1.33763591e-01] [8.66236409e-01 7.35588940e-01 5.22113609e-01] [1.33763591e-01 7.35588940e-01 4.77886391e-01] [8.66236409e-01 2.64411060e-01 4.77886391e-01] [1.33763591e-01 2.64411060e-01 5.22113609e-01] [8.66236409e-01 5.22113609e-01 7.35588940e-01] [1.33763591e-01 4.77886391e-01 7.35588940e-01] [8.66236409e-01 4.77886391e-01 2.64411060e-01] [1.33763591e-01 5.22113609e-01 2.64411060e-01] [5.22113609e-01 7.35588940e-01 8.66236409e-01] [4.77886391e-01 7.35588940e-01 1.33763591e-01] [4.77886391e-01 2.64411060e-01 8.66236409e-01] [5.22113609e-01 2.64411060e-01 1.33763591e-01] [7.35588940e-01 8.66236409e-01 5.22113609e-01] [7.35588940e-01 1.33763591e-01 4.77886391e-01] [2.64411060e-01 8.66236409e-01 4.77886391e-01] [2.64411060e-01 1.33763591e-01 5.22113609e-01] [2.21136091e-02 3.66236409e-01 2.35588940e-01] [9.77886391e-01 6.33763591e-01 2.35588940e-01] [9.77886391e-01 3.66236409e-01 7.64411060e-01] [2.21136091e-02 6.33763591e-01 7.64411060e-01] [2.35588940e-01 2.21136091e-02 3.66236409e-01] [2.35588940e-01 9.77886391e-01 6.33763591e-01] [7.64411060e-01 9.77886391e-01 3.66236409e-01] [7.64411060e-01 2.21136091e-02 6.33763591e-01] [3.66236409e-01 2.35588940e-01 2.21136091e-02] [6.33763591e-01 2.35588940e-01 9.77886391e-01] [3.66236409e-01 7.64411060e-01 9.77886391e-01] [6.33763591e-01 7.64411060e-01 2.21136091e-02] [3.66236409e-01 2.21136091e-02 2.35588940e-01] [6.33763591e-01 9.77886391e-01 2.35588940e-01] [3.66236409e-01 9.77886391e-01 7.64411060e-01] [6.33763591e-01 2.21136091e-02 7.64411060e-01] [2.21136091e-02 2.35588940e-01 3.66236409e-01] [9.77886391e-01 2.35588940e-01 6.33763591e-01] [9.77886391e-01 7.64411060e-01 3.66236409e-01] [2.21136091e-02 7.64411060e-01 6.33763591e-01] [2.35588940e-01 3.66236409e-01 2.21136091e-02] [2.35588940e-01 6.33763591e-01 9.77886391e-01] [7.64411060e-01 3.66236409e-01 9.77886391e-01] [7.64411060e-01 6.33763591e-01 2.21136091e-02]] cellpar = Cell([[12.594873720195102, -2.329308929544095e-33, -2.2734758661668888e-34], [2.8244509621347196e-32, 12.594873720195102, -3.9009020264896307e-19], [4.163483375769065e-34, -3.900902026487647e-19, 12.594873720195102]]) forces = [[ 2.06991739e-31 2.06991739e-31 2.06991739e-31] [ 1.03495870e-31 1.03495870e-31 1.03495870e-31] [-2.57677117e-09 -2.57677117e-09 -2.57677117e-09] [ 2.57677117e-09 2.57677117e-09 -2.57677117e-09] [ 2.57677117e-09 -2.57677117e-09 2.57677117e-09] [-2.57677117e-09 2.57677117e-09 2.57677117e-09] [-2.57677117e-09 -2.57677117e-09 -2.57677117e-09] [ 2.57677117e-09 2.57677117e-09 -2.57677117e-09] [ 2.57677117e-09 -2.57677117e-09 2.57677117e-09] [-2.57677117e-09 2.57677117e-09 2.57677117e-09] [ 1.97528328e-10 1.97528328e-10 2.48531438e-09] [-1.97528328e-10 -1.97528328e-10 2.48531438e-09] [-1.97528328e-10 1.97528328e-10 -2.48531438e-09] [ 1.97528328e-10 -1.97528328e-10 -2.48531438e-09] [ 2.48531438e-09 1.97528328e-10 1.97528328e-10] [ 2.48531438e-09 -1.97528328e-10 -1.97528328e-10] [-2.48531438e-09 -1.97528328e-10 1.97528328e-10] [-2.48531438e-09 1.97528328e-10 -1.97528328e-10] [ 1.97528328e-10 2.48531438e-09 1.97528328e-10] [-1.97528328e-10 2.48531438e-09 -1.97528328e-10] [ 1.97528328e-10 -2.48531438e-09 -1.97528328e-10] [-1.97528328e-10 -2.48531438e-09 1.97528328e-10] [ 1.97528328e-10 1.97528328e-10 2.48531438e-09] [-1.97528328e-10 -1.97528328e-10 2.48531438e-09] [-1.97528328e-10 1.97528328e-10 -2.48531438e-09] [ 1.97528328e-10 -1.97528328e-10 -2.48531438e-09] [ 2.48531438e-09 1.97528328e-10 1.97528328e-10] [ 2.48531438e-09 -1.97528328e-10 -1.97528328e-10] [-2.48531438e-09 -1.97528328e-10 1.97528328e-10] [-2.48531438e-09 1.97528328e-10 -1.97528328e-10] [ 1.97528328e-10 2.48531438e-09 1.97528328e-10] [-1.97528328e-10 2.48531438e-09 -1.97528328e-10] [ 1.97528328e-10 -2.48531438e-09 -1.97528328e-10] [-1.97528328e-10 -2.48531438e-09 1.97528328e-10] [ 2.44760373e-09 -4.65263916e-09 -2.14275393e-09] [-2.44760373e-09 4.65263916e-09 -2.14275393e-09] [-2.44760373e-09 -4.65263916e-09 2.14275393e-09] [ 2.44760373e-09 4.65263916e-09 2.14275393e-09] [-2.14275393e-09 2.44760373e-09 -4.65263916e-09] [-2.14275393e-09 -2.44760373e-09 4.65263916e-09] [ 2.14275393e-09 -2.44760373e-09 -4.65263916e-09] [ 2.14275393e-09 2.44760373e-09 4.65263916e-09] [-4.65263916e-09 -2.14275393e-09 2.44760373e-09] [ 4.65263916e-09 -2.14275393e-09 -2.44760373e-09] [-4.65263916e-09 2.14275393e-09 -2.44760373e-09] [ 4.65263916e-09 2.14275393e-09 2.44760373e-09] [-4.65263916e-09 2.44760373e-09 -2.14275393e-09] [ 4.65263916e-09 -2.44760373e-09 -2.14275393e-09] [-4.65263916e-09 -2.44760373e-09 2.14275393e-09] [ 4.65263916e-09 2.44760373e-09 2.14275393e-09] [ 2.44760373e-09 -2.14275393e-09 -4.65263916e-09] [-2.44760373e-09 -2.14275393e-09 4.65263916e-09] [-2.44760373e-09 2.14275393e-09 -4.65263916e-09] [ 2.44760373e-09 2.14275393e-09 4.65263916e-09] [-2.14275393e-09 -4.65263916e-09 2.44760373e-09] [-2.14275393e-09 4.65263916e-09 -2.44760373e-09] [ 2.14275393e-09 -4.65263916e-09 -2.44760373e-09] [ 2.14275393e-09 4.65263916e-09 2.44760373e-09] [ 2.44760373e-09 -4.65263916e-09 -2.14275393e-09] [-2.44760373e-09 4.65263916e-09 -2.14275393e-09] [-2.44760373e-09 -4.65263916e-09 2.14275393e-09] [ 2.44760373e-09 4.65263916e-09 2.14275393e-09] [-2.14275393e-09 2.44760373e-09 -4.65263916e-09] [-2.14275393e-09 -2.44760373e-09 4.65263916e-09] [ 2.14275393e-09 -2.44760373e-09 -4.65263916e-09] [ 2.14275393e-09 2.44760373e-09 4.65263916e-09] [-4.65263916e-09 -2.14275393e-09 2.44760373e-09] [ 4.65263916e-09 -2.14275393e-09 -2.44760373e-09] [-4.65263916e-09 2.14275393e-09 -2.44760373e-09] [ 4.65263916e-09 2.14275393e-09 2.44760373e-09] [-4.65263916e-09 2.44760373e-09 -2.14275393e-09] [ 4.65263916e-09 -2.44760373e-09 -2.14275393e-09] [-4.65263916e-09 -2.44760373e-09 2.14275393e-09] [ 4.65263916e-09 2.44760373e-09 2.14275393e-09] [ 2.44760373e-09 -2.14275393e-09 -4.65263916e-09] [-2.44760373e-09 -2.14275393e-09 4.65263916e-09] [-2.44760373e-09 2.14275393e-09 -4.65263916e-09] [ 2.44760373e-09 2.14275393e-09 4.65263916e-09] [-2.14275393e-09 -4.65263916e-09 2.44760373e-09] [-2.14275393e-09 4.65263916e-09 -2.44760373e-09] [ 2.14275393e-09 -4.65263916e-09 -2.44760373e-09] [ 2.14275393e-09 4.65263916e-09 2.44760373e-09]] stress = [-1.37736663e-11 -1.37736663e-11 -1.37736663e-11 -6.06744941e-29 -1.59481641e-61 -6.79609207e-60] energy per atom = -2.690252231808602 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0