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 18:18:16 -367.630836 0.4628 BFGS: 1 18:18:16 -367.747497 0.2595 BFGS: 2 18:18:16 -367.809556 0.1524 BFGS: 3 18:18:17 -367.815676 0.1525 BFGS: 4 18:18:18 -367.831558 0.1505 BFGS: 5 18:18:19 -367.834336 0.1484 BFGS: 6 18:18:19 -367.838774 0.1427 BFGS: 7 18:18:19 -367.843275 0.1350 BFGS: 8 18:18:20 -367.849688 0.1223 BFGS: 9 18:18:20 -367.856616 0.1079 BFGS: 10 18:18:20 -367.866346 0.1033 BFGS: 11 18:18:20 -367.877903 0.1007 BFGS: 12 18:18:20 -367.889727 0.0917 BFGS: 13 18:18:20 -367.900701 0.0756 BFGS: 14 18:18:20 -367.908771 0.0549 BFGS: 15 18:18:20 -367.910961 0.0338 BFGS: 16 18:18:20 -367.911512 0.0185 BFGS: 17 18:18:21 -367.911777 0.0098 BFGS: 18 18:18:21 -367.911901 0.0081 BFGS: 19 18:18:21 -367.912060 0.0123 BFGS: 20 18:18:21 -367.912218 0.0177 BFGS: 21 18:18:21 -367.912385 0.0181 BFGS: 22 18:18:22 -367.912499 0.0122 BFGS: 23 18:18:22 -367.912550 0.0048 BFGS: 24 18:18:22 -367.912563 0.0017 BFGS: 25 18:18:22 -367.912566 0.0007 BFGS: 26 18:18:23 -367.912566 0.0002 BFGS: 27 18:18:23 -367.912566 0.0000 BFGS: 28 18:18:23 -367.912566 0.0000 BFGS: 29 18:18:23 -367.912566 0.0000 BFGS: 30 18:18:23 -367.912566 0.0000 BFGS: 31 18:18:23 -367.912566 0.0000 Minimization converged after 31 steps. Maximum force component: 6.718197536223089e-09 eV/Angstrom Maximum stress component: 1.2706555491503928e-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, 8.584123487234974e-33, 1.4638240241189053e-32], [4.528596828073532e-33, 12.427097880309852, 4.7475987279968516e-18], [-1.50193617700755e-32, 4.747598727997102e-18, 12.427097880309852]]) forces = [[-2.04234410e-31 -2.04234410e-31 -3.06351615e-31] [ 2.04234410e-31 2.04234410e-31 3.06351615e-31] [ 3.04037677e-09 3.04037677e-09 3.04037677e-09] [-3.04037677e-09 -3.04037677e-09 3.04037677e-09] [-3.04037677e-09 3.04037677e-09 -3.04037677e-09] [ 3.04037677e-09 -3.04037677e-09 -3.04037677e-09] [ 3.04037677e-09 3.04037677e-09 3.04037677e-09] [-3.04037677e-09 -3.04037677e-09 3.04037677e-09] [-3.04037677e-09 3.04037677e-09 -3.04037677e-09] [ 3.04037677e-09 -3.04037677e-09 -3.04037677e-09] [-6.71819754e-09 -6.71819754e-09 1.04560219e-09] [ 6.71819754e-09 6.71819754e-09 1.04560219e-09] [ 6.71819754e-09 -6.71819754e-09 -1.04560219e-09] [-6.71819754e-09 6.71819754e-09 -1.04560219e-09] [ 1.04560219e-09 -6.71819754e-09 -6.71819754e-09] [ 1.04560219e-09 6.71819754e-09 6.71819754e-09] [-1.04560219e-09 6.71819754e-09 -6.71819754e-09] [-1.04560219e-09 -6.71819754e-09 6.71819754e-09] [-6.71819754e-09 1.04560219e-09 -6.71819754e-09] [ 6.71819754e-09 1.04560219e-09 6.71819754e-09] [-6.71819754e-09 -1.04560219e-09 6.71819754e-09] [ 6.71819754e-09 -1.04560219e-09 -6.71819754e-09] [-6.71819754e-09 -6.71819754e-09 1.04560219e-09] [ 6.71819754e-09 6.71819754e-09 1.04560219e-09] [ 6.71819754e-09 -6.71819754e-09 -1.04560219e-09] [-6.71819754e-09 6.71819754e-09 -1.04560219e-09] [ 1.04560219e-09 -6.71819754e-09 -6.71819754e-09] [ 1.04560219e-09 6.71819754e-09 6.71819754e-09] [-1.04560219e-09 6.71819754e-09 -6.71819754e-09] [-1.04560219e-09 -6.71819754e-09 6.71819754e-09] [-6.71819754e-09 1.04560219e-09 -6.71819754e-09] [ 6.71819754e-09 1.04560219e-09 6.71819754e-09] [-6.71819754e-09 -1.04560219e-09 6.71819754e-09] [ 6.71819754e-09 -1.04560219e-09 -6.71819754e-09] [-2.93385985e-09 -5.45761679e-09 5.78157376e-09] [ 2.93385985e-09 5.45761679e-09 5.78157376e-09] [ 2.93385985e-09 -5.45761679e-09 -5.78157376e-09] [-2.93385985e-09 5.45761679e-09 -5.78157376e-09] [ 5.78157376e-09 -2.93385985e-09 -5.45761679e-09] [ 5.78157376e-09 2.93385985e-09 5.45761679e-09] [-5.78157376e-09 2.93385985e-09 -5.45761679e-09] [-5.78157376e-09 -2.93385985e-09 5.45761679e-09] [-5.45761679e-09 5.78157376e-09 -2.93385985e-09] [ 5.45761679e-09 5.78157376e-09 2.93385985e-09] [-5.45761679e-09 -5.78157376e-09 2.93385985e-09] [ 5.45761679e-09 -5.78157376e-09 -2.93385985e-09] [-5.45761679e-09 -2.93385985e-09 5.78157376e-09] [ 5.45761679e-09 2.93385985e-09 5.78157376e-09] [-5.45761679e-09 2.93385985e-09 -5.78157376e-09] [ 5.45761679e-09 -2.93385985e-09 -5.78157376e-09] [-2.93385985e-09 5.78157376e-09 -5.45761679e-09] [ 2.93385985e-09 5.78157376e-09 5.45761679e-09] [ 2.93385985e-09 -5.78157376e-09 -5.45761679e-09] [-2.93385985e-09 -5.78157376e-09 5.45761679e-09] [ 5.78157376e-09 -5.45761679e-09 -2.93385985e-09] [ 5.78157376e-09 5.45761679e-09 2.93385985e-09] [-5.78157376e-09 -5.45761679e-09 2.93385985e-09] [-5.78157376e-09 5.45761679e-09 -2.93385985e-09] [-2.93385985e-09 -5.45761679e-09 5.78157376e-09] [ 2.93385985e-09 5.45761679e-09 5.78157376e-09] [ 2.93385985e-09 -5.45761679e-09 -5.78157376e-09] [-2.93385985e-09 5.45761679e-09 -5.78157376e-09] [ 5.78157376e-09 -2.93385985e-09 -5.45761679e-09] [ 5.78157376e-09 2.93385985e-09 5.45761679e-09] [-5.78157376e-09 2.93385985e-09 -5.45761679e-09] [-5.78157376e-09 -2.93385985e-09 5.45761679e-09] [-5.45761679e-09 5.78157376e-09 -2.93385985e-09] [ 5.45761679e-09 5.78157376e-09 2.93385985e-09] [-5.45761679e-09 -5.78157376e-09 2.93385985e-09] [ 5.45761679e-09 -5.78157376e-09 -2.93385985e-09] [-5.45761679e-09 -2.93385985e-09 5.78157376e-09] [ 5.45761679e-09 2.93385985e-09 5.78157376e-09] [-5.45761679e-09 2.93385985e-09 -5.78157376e-09] [ 5.45761679e-09 -2.93385985e-09 -5.78157376e-09] [-2.93385985e-09 5.78157376e-09 -5.45761679e-09] [ 2.93385985e-09 5.78157376e-09 5.45761679e-09] [ 2.93385985e-09 -5.78157376e-09 -5.45761679e-09] [-2.93385985e-09 -5.78157376e-09 5.45761679e-09] [ 5.78157376e-09 -5.45761679e-09 -2.93385985e-09] [ 5.78157376e-09 5.45761679e-09 2.93385985e-09] [-5.78157376e-09 -5.45761679e-09 2.93385985e-09] [-5.78157376e-09 5.45761679e-09 -2.93385985e-09]] stress = [-1.27065555e-10 -1.27065555e-10 -1.27065555e-10 -2.22402615e-27 -1.06419143e-33 -1.29977831e-50] energy per atom = -4.486738613702435 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0