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 16:30:49 -219.197006 1.295078 BFGS: 1 16:30:49 -220.018152 0.544579 BFGS: 2 16:30:49 -220.238286 0.261686 BFGS: 3 16:30:49 -220.265791 0.247668 BFGS: 4 16:30:49 -220.313924 0.226540 BFGS: 5 16:30:49 -220.345005 0.217189 BFGS: 6 16:30:49 -220.364358 0.216133 BFGS: 7 16:30:50 -220.375351 0.217994 BFGS: 8 16:30:50 -220.385749 0.217954 BFGS: 9 16:30:50 -220.398923 0.212568 BFGS: 10 16:30:50 -220.416676 0.198530 BFGS: 11 16:30:50 -220.438216 0.177137 BFGS: 12 16:30:50 -220.460022 0.166270 BFGS: 13 16:30:50 -220.481849 0.172076 BFGS: 14 16:30:50 -220.502142 0.160421 BFGS: 15 16:30:50 -220.519132 0.130352 BFGS: 16 16:30:50 -220.531375 0.078210 BFGS: 17 16:30:50 -220.537420 0.069088 BFGS: 18 16:30:50 -220.542397 0.065385 BFGS: 19 16:30:50 -220.548287 0.073628 BFGS: 20 16:30:50 -220.554572 0.107375 BFGS: 21 16:30:50 -220.564021 0.127209 BFGS: 22 16:30:50 -220.576714 0.119931 BFGS: 23 16:30:50 -220.587547 0.100800 BFGS: 24 16:30:51 -220.596502 0.057533 BFGS: 25 16:30:51 -220.600266 0.021298 BFGS: 26 16:30:51 -220.600617 0.008019 BFGS: 27 16:30:51 -220.600679 0.001907 BFGS: 28 16:30:51 -220.600682 0.001004 BFGS: 29 16:30:51 -220.600683 0.000727 BFGS: 30 16:30:51 -220.600683 0.000425 BFGS: 31 16:30:51 -220.600683 0.000097 BFGS: 32 16:30:51 -220.600683 0.000025 BFGS: 33 16:30:52 -220.600683 0.000009 BFGS: 34 16:30:52 -220.600683 0.000001 BFGS: 35 16:30:52 -220.600683 0.000000 BFGS: 36 16:30:52 -220.600683 0.000000 BFGS: 37 16:30:52 -220.600683 0.000000 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