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: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== 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 16:20:23 -367.630836 0.462824 BFGS: 1 16:20:23 -367.747497 0.259465 BFGS: 2 16:20:23 -367.809556 0.152426 BFGS: 3 16:20:23 -367.815676 0.152507 BFGS: 4 16:20:23 -367.831558 0.150546 BFGS: 5 16:20:23 -367.834336 0.148413 BFGS: 6 16:20:24 -367.838774 0.142684 BFGS: 7 16:20:24 -367.843275 0.135018 BFGS: 8 16:20:24 -367.849688 0.122258 BFGS: 9 16:20:24 -367.856616 0.107949 BFGS: 10 16:20:24 -367.866346 0.103294 BFGS: 11 16:20:24 -367.877903 0.100695 BFGS: 12 16:20:24 -367.889727 0.091653 BFGS: 13 16:20:24 -367.900701 0.075630 BFGS: 14 16:20:24 -367.908771 0.054922 BFGS: 15 16:20:25 -367.910961 0.033754 BFGS: 16 16:20:25 -367.911512 0.018466 BFGS: 17 16:20:25 -367.911777 0.009843 BFGS: 18 16:20:26 -367.911901 0.008123 BFGS: 19 16:20:27 -367.912060 0.012289 BFGS: 20 16:20:27 -367.912218 0.017750 BFGS: 21 16:20:28 -367.912385 0.018075 BFGS: 22 16:20:28 -367.912499 0.012150 BFGS: 23 16:20:29 -367.912550 0.004797 BFGS: 24 16:20:29 -367.912563 0.001665 BFGS: 25 16:20:30 -367.912566 0.000710 BFGS: 26 16:20:30 -367.912566 0.000183 BFGS: 27 16:20:30 -367.912566 0.000033 BFGS: 28 16:20:31 -367.912566 0.000006 BFGS: 29 16:20:31 -367.912566 0.000001 BFGS: 30 16:20:32 -367.912566 0.000000 BFGS: 31 16:20:32 -367.912566 0.000000 Minimization converged after 31 steps. Maximum force component: 6.718183189084161e-09 eV/Angstrom Maximum stress component: 1.2706535259537295e-10 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 = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.10824821 0.10824821 0.10824821] [0.89175179 0.89175179 0.10824821] [0.89175179 0.10824821 0.89175179] [0.10824821 0.89175179 0.89175179] [0.60824821 0.60824821 0.60824821] [0.39175179 0.39175179 0.60824821] [0.39175179 0.60824821 0.39175179] [0.60824821 0.39175179 0.39175179] [0.06751556 0.06751556 0.29058355] [0.93248444 0.93248444 0.29058355] [0.93248444 0.06751556 0.70941645] [0.06751556 0.93248444 0.70941645] [0.29058355 0.06751556 0.06751556] [0.29058355 0.93248444 0.93248444] [0.70941645 0.93248444 0.06751556] [0.70941645 0.06751556 0.93248444] [0.06751556 0.29058355 0.06751556] [0.93248444 0.29058355 0.93248444] [0.06751556 0.70941645 0.93248444] [0.93248444 0.70941645 0.06751556] [0.56751556 0.56751556 0.79058355] [0.43248444 0.43248444 0.79058355] [0.43248444 0.56751556 0.20941645] [0.56751556 0.43248444 0.20941645] [0.79058355 0.56751556 0.56751556] [0.79058355 0.43248444 0.43248444] [0.20941645 0.43248444 0.56751556] [0.20941645 0.56751556 0.43248444] [0.56751556 0.79058355 0.56751556] [0.43248444 0.79058355 0.43248444] [0.56751556 0.20941645 0.43248444] [0.43248444 0.20941645 0.56751556] [0.52295199 0.86749905 0.73568674] [0.47704801 0.13250095 0.73568674] [0.47704801 0.86749905 0.26431326] [0.52295199 0.13250095 0.26431326] [0.73568674 0.52295199 0.86749905] [0.73568674 0.47704801 0.13250095] [0.26431326 0.47704801 0.86749905] [0.26431326 0.52295199 0.13250095] [0.86749905 0.73568674 0.52295199] [0.13250095 0.73568674 0.47704801] [0.86749905 0.26431326 0.47704801] [0.13250095 0.26431326 0.52295199] [0.86749905 0.52295199 0.73568674] [0.13250095 0.47704801 0.73568674] [0.86749905 0.47704801 0.26431326] [0.13250095 0.52295199 0.26431326] [0.52295199 0.73568674 0.86749905] [0.47704801 0.73568674 0.13250095] [0.47704801 0.26431326 0.86749905] [0.52295199 0.26431326 0.13250095] [0.73568674 0.86749905 0.52295199] [0.73568674 0.13250095 0.47704801] [0.26431326 0.86749905 0.47704801] [0.26431326 0.13250095 0.52295199] [0.02295199 0.36749905 0.23568674] [0.97704801 0.63250095 0.23568674] [0.97704801 0.36749905 0.76431326] [0.02295199 0.63250095 0.76431326] [0.23568674 0.02295199 0.36749905] [0.23568674 0.97704801 0.63250095] [0.76431326 0.97704801 0.36749905] [0.76431326 0.02295199 0.63250095] [0.36749905 0.23568674 0.02295199] [0.63250095 0.23568674 0.97704801] [0.36749905 0.76431326 0.97704801] [0.63250095 0.76431326 0.02295199] [0.36749905 0.02295199 0.23568674] [0.63250095 0.97704801 0.23568674] [0.36749905 0.97704801 0.76431326] [0.63250095 0.02295199 0.76431326] [0.02295199 0.23568674 0.36749905] [0.97704801 0.23568674 0.63250095] [0.97704801 0.76431326 0.36749905] [0.02295199 0.76431326 0.63250095] [0.23568674 0.36749905 0.02295199] [0.23568674 0.63250095 0.97704801] [0.76431326 0.36749905 0.97704801] [0.76431326 0.63250095 0.02295199]] cellpar = Cell([[12.427097880309852, 1.350311113671291e-32, 3.275532224597807e-32], [4.361106962081538e-32, 12.427097880309852, -2.1372353697886573e-18], [1.532302050437745e-32, -2.1372353697884393e-18, 12.427097880309852]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.04037819e-09 3.04037819e-09 3.04037819e-09] [-3.04037819e-09 -3.04037819e-09 3.04037819e-09] [-3.04037819e-09 3.04037819e-09 -3.04037819e-09] [ 3.04037819e-09 -3.04037819e-09 -3.04037819e-09] [ 3.04037819e-09 3.04037819e-09 3.04037819e-09] [-3.04037819e-09 -3.04037819e-09 3.04037819e-09] [-3.04037819e-09 3.04037819e-09 -3.04037819e-09] [ 3.04037819e-09 -3.04037819e-09 -3.04037819e-09] [-6.71818319e-09 -6.71818319e-09 1.04560304e-09] [ 6.71818319e-09 6.71818319e-09 1.04560304e-09] [ 6.71818319e-09 -6.71818319e-09 -1.04560304e-09] [-6.71818319e-09 6.71818319e-09 -1.04560304e-09] [ 1.04560304e-09 -6.71818319e-09 -6.71818319e-09] [ 1.04560304e-09 6.71818319e-09 6.71818319e-09] [-1.04560304e-09 6.71818319e-09 -6.71818319e-09] [-1.04560304e-09 -6.71818319e-09 6.71818319e-09] [-6.71818319e-09 1.04560304e-09 -6.71818319e-09] [ 6.71818319e-09 1.04560304e-09 6.71818319e-09] [-6.71818319e-09 -1.04560304e-09 6.71818319e-09] [ 6.71818319e-09 -1.04560304e-09 -6.71818319e-09] [-6.71818319e-09 -6.71818319e-09 1.04560304e-09] [ 6.71818319e-09 6.71818319e-09 1.04560304e-09] [ 6.71818319e-09 -6.71818319e-09 -1.04560304e-09] [-6.71818319e-09 6.71818319e-09 -1.04560304e-09] [ 1.04560304e-09 -6.71818319e-09 -6.71818319e-09] [ 1.04560304e-09 6.71818319e-09 6.71818319e-09] [-1.04560304e-09 6.71818319e-09 -6.71818319e-09] [-1.04560304e-09 -6.71818319e-09 6.71818319e-09] [-6.71818319e-09 1.04560304e-09 -6.71818319e-09] [ 6.71818319e-09 1.04560304e-09 6.71818319e-09] [-6.71818319e-09 -1.04560304e-09 6.71818319e-09] [ 6.71818319e-09 -1.04560304e-09 -6.71818319e-09] [-2.93386146e-09 -5.45760577e-09 5.78154256e-09] [ 2.93386146e-09 5.45760577e-09 5.78154256e-09] [ 2.93386146e-09 -5.45760577e-09 -5.78154256e-09] [-2.93386146e-09 5.45760577e-09 -5.78154256e-09] [ 5.78154256e-09 -2.93386146e-09 -5.45760577e-09] [ 5.78154256e-09 2.93386146e-09 5.45760577e-09] [-5.78154256e-09 2.93386146e-09 -5.45760577e-09] [-5.78154256e-09 -2.93386146e-09 5.45760577e-09] [-5.45760577e-09 5.78154256e-09 -2.93386146e-09] [ 5.45760577e-09 5.78154256e-09 2.93386146e-09] [-5.45760577e-09 -5.78154256e-09 2.93386146e-09] [ 5.45760577e-09 -5.78154256e-09 -2.93386146e-09] [-5.45760577e-09 -2.93386146e-09 5.78154256e-09] [ 5.45760577e-09 2.93386146e-09 5.78154256e-09] [-5.45760577e-09 2.93386146e-09 -5.78154256e-09] [ 5.45760577e-09 -2.93386146e-09 -5.78154256e-09] [-2.93386146e-09 5.78154256e-09 -5.45760577e-09] [ 2.93386146e-09 5.78154256e-09 5.45760577e-09] [ 2.93386146e-09 -5.78154256e-09 -5.45760577e-09] [-2.93386146e-09 -5.78154256e-09 5.45760577e-09] [ 5.78154256e-09 -5.45760577e-09 -2.93386146e-09] [ 5.78154256e-09 5.45760577e-09 2.93386146e-09] [-5.78154256e-09 -5.45760577e-09 2.93386146e-09] [-5.78154256e-09 5.45760577e-09 -2.93386146e-09] [-2.93386146e-09 -5.45760577e-09 5.78154256e-09] [ 2.93386146e-09 5.45760577e-09 5.78154256e-09] [ 2.93386146e-09 -5.45760577e-09 -5.78154256e-09] [-2.93386146e-09 5.45760577e-09 -5.78154256e-09] [ 5.78154256e-09 -2.93386146e-09 -5.45760577e-09] [ 5.78154256e-09 2.93386146e-09 5.45760577e-09] [-5.78154256e-09 2.93386146e-09 -5.45760577e-09] [-5.78154256e-09 -2.93386146e-09 5.45760577e-09] [-5.45760577e-09 5.78154256e-09 -2.93386146e-09] [ 5.45760577e-09 5.78154256e-09 2.93386146e-09] [-5.45760577e-09 -5.78154256e-09 2.93386146e-09] [ 5.45760577e-09 -5.78154256e-09 -2.93386146e-09] [-5.45760577e-09 -2.93386146e-09 5.78154256e-09] [ 5.45760577e-09 2.93386146e-09 5.78154256e-09] [-5.45760577e-09 2.93386146e-09 -5.78154256e-09] [ 5.45760577e-09 -2.93386146e-09 -5.78154256e-09] [-2.93386146e-09 5.78154256e-09 -5.45760577e-09] [ 2.93386146e-09 5.78154256e-09 5.45760577e-09] [ 2.93386146e-09 -5.78154256e-09 -5.45760577e-09] [-2.93386146e-09 -5.78154256e-09 5.45760577e-09] [ 5.78154256e-09 -5.45760577e-09 -2.93386146e-09] [ 5.78154256e-09 5.45760577e-09 2.93386146e-09] [-5.78154256e-09 -5.45760577e-09 2.93386146e-09] [-5.78154256e-09 5.45760577e-09 -2.93386146e-09]] stress = [-1.27065353e-10 -1.27065353e-10 -1.27065353e-10 1.89789051e-26 -2.12838286e-34 1.72047382e-50] energy per atom = -4.48673861370244 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0