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: ThreeBodyBondOrder_WR_WangRockett_1991_Si__MO_081872846741_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 18:19:12 -368.114786 1.7403 BFGS: 1 18:19:12 -369.359719 0.3847 BFGS: 2 18:19:12 -369.453453 0.1764 BFGS: 3 18:19:12 -369.491727 0.1543 BFGS: 4 18:19:12 -369.527067 0.0960 BFGS: 5 18:19:12 -369.535524 0.0634 BFGS: 6 18:19:13 -369.539173 0.0458 BFGS: 7 18:19:13 -369.541289 0.0419 BFGS: 8 18:19:13 -369.542645 0.0409 BFGS: 9 18:19:13 -369.543081 0.0417 BFGS: 10 18:19:13 -369.543301 0.0422 BFGS: 11 18:19:13 -369.543575 0.0418 BFGS: 12 18:19:13 -369.544026 0.0396 BFGS: 13 18:19:13 -369.544766 0.0345 BFGS: 14 18:19:13 -369.545855 0.0447 BFGS: 15 18:19:13 -369.547025 0.0434 BFGS: 16 18:19:13 -369.547774 0.0274 BFGS: 17 18:19:14 -369.548059 0.0104 BFGS: 18 18:19:14 -369.548172 0.0077 BFGS: 19 18:19:14 -369.548264 0.0080 BFGS: 20 18:19:14 -369.548371 0.0133 BFGS: 21 18:19:14 -369.548496 0.0157 BFGS: 22 18:19:14 -369.548636 0.0135 BFGS: 23 18:19:14 -369.548754 0.0084 BFGS: 24 18:19:14 -369.548811 0.0034 BFGS: 25 18:19:14 -369.548823 0.0013 BFGS: 26 18:19:14 -369.548824 0.0003 BFGS: 27 18:19:14 -369.548824 0.0001 BFGS: 28 18:19:14 -369.548824 0.0000 BFGS: 29 18:19:14 -369.548824 0.0000 BFGS: 30 18:19:15 -369.548824 0.0000 BFGS: 31 18:19:15 -369.548824 0.0000 BFGS: 32 18:19:15 -369.548824 0.0000 Minimization converged after 32 steps. Maximum force component: 3.2045802163492105e-09 eV/Angstrom Maximum stress component: 4.7973204573977536e-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 = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.10798346 0.10798346 0.10798346] [0.89201654 0.89201654 0.10798346] [0.89201654 0.10798346 0.89201654] [0.10798346 0.89201654 0.89201654] [0.60798346 0.60798346 0.60798346] [0.39201654 0.39201654 0.60798346] [0.39201654 0.60798346 0.39201654] [0.60798346 0.39201654 0.39201654] [0.06723977 0.06723977 0.28964501] [0.93276023 0.93276023 0.28964501] [0.93276023 0.06723977 0.71035499] [0.06723977 0.93276023 0.71035499] [0.28964501 0.06723977 0.06723977] [0.28964501 0.93276023 0.93276023] [0.71035499 0.93276023 0.06723977] [0.71035499 0.06723977 0.93276023] [0.06723977 0.28964501 0.06723977] [0.93276023 0.28964501 0.93276023] [0.06723977 0.71035499 0.93276023] [0.93276023 0.71035499 0.06723977] [0.56723977 0.56723977 0.78964501] [0.43276023 0.43276023 0.78964501] [0.43276023 0.56723977 0.21035499] [0.56723977 0.43276023 0.21035499] [0.78964501 0.56723977 0.56723977] [0.78964501 0.43276023 0.43276023] [0.21035499 0.43276023 0.56723977] [0.21035499 0.56723977 0.43276023] [0.56723977 0.78964501 0.56723977] [0.43276023 0.78964501 0.43276023] [0.56723977 0.21035499 0.43276023] [0.43276023 0.21035499 0.56723977] [0.52344097 0.86620874 0.73490018] [0.47655903 0.13379126 0.73490018] [0.47655903 0.86620874 0.26509982] [0.52344097 0.13379126 0.26509982] [0.73490018 0.52344097 0.86620874] [0.73490018 0.47655903 0.13379126] [0.26509982 0.47655903 0.86620874] [0.26509982 0.52344097 0.13379126] [0.86620874 0.73490018 0.52344097] [0.13379126 0.73490018 0.47655903] [0.86620874 0.26509982 0.47655903] [0.13379126 0.26509982 0.52344097] [0.86620874 0.52344097 0.73490018] [0.13379126 0.47655903 0.73490018] [0.86620874 0.47655903 0.26509982] [0.13379126 0.52344097 0.26509982] [0.52344097 0.73490018 0.86620874] [0.47655903 0.73490018 0.13379126] [0.47655903 0.26509982 0.86620874] [0.52344097 0.26509982 0.13379126] [0.73490018 0.86620874 0.52344097] [0.73490018 0.13379126 0.47655903] [0.26509982 0.86620874 0.47655903] [0.26509982 0.13379126 0.52344097] [0.02344097 0.36620874 0.23490018] [0.97655903 0.63379126 0.23490018] [0.97655903 0.36620874 0.76509982] [0.02344097 0.63379126 0.76509982] [0.23490018 0.02344097 0.36620874] [0.23490018 0.97655903 0.63379126] [0.76509982 0.97655903 0.36620874] [0.76509982 0.02344097 0.63379126] [0.36620874 0.23490018 0.02344097] [0.63379126 0.23490018 0.97655903] [0.36620874 0.76509982 0.97655903] [0.63379126 0.76509982 0.02344097] [0.36620874 0.02344097 0.23490018] [0.63379126 0.97655903 0.23490018] [0.36620874 0.97655903 0.76509982] [0.63379126 0.02344097 0.76509982] [0.02344097 0.23490018 0.36620874] [0.97655903 0.23490018 0.63379126] [0.97655903 0.76509982 0.36620874] [0.02344097 0.76509982 0.63379126] [0.23490018 0.36620874 0.02344097] [0.23490018 0.63379126 0.97655903] [0.76509982 0.36620874 0.97655903] [0.76509982 0.63379126 0.02344097]] cellpar = Cell([[12.470263417773523, -3.230566041393727e-33, -2.4734006947376067e-33], [2.7982286927752314e-32, 12.470263417773523, 2.946171936596311e-19], [-1.1603832997533566e-32, 2.9461719365983944e-19, 12.470263417773523]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.71358118e-09 -2.71358118e-09 -2.71358118e-09] [ 2.71358118e-09 2.71358118e-09 -2.71358118e-09] [ 2.71358118e-09 -2.71358118e-09 2.71358118e-09] [-2.71358118e-09 2.71358118e-09 2.71358118e-09] [-2.71358118e-09 -2.71358118e-09 -2.71358118e-09] [ 2.71358118e-09 2.71358118e-09 -2.71358118e-09] [ 2.71358118e-09 -2.71358118e-09 2.71358118e-09] [-2.71358118e-09 2.71358118e-09 2.71358118e-09] [-2.18350635e-10 -2.18350635e-10 2.40524478e-09] [ 2.18350635e-10 2.18350635e-10 2.40524478e-09] [ 2.18350635e-10 -2.18350635e-10 -2.40524478e-09] [-2.18350635e-10 2.18350635e-10 -2.40524478e-09] [ 2.40524478e-09 -2.18350635e-10 -2.18350635e-10] [ 2.40524478e-09 2.18350635e-10 2.18350635e-10] [-2.40524478e-09 2.18350635e-10 -2.18350635e-10] [-2.40524478e-09 -2.18350635e-10 2.18350635e-10] [-2.18350635e-10 2.40524478e-09 -2.18350635e-10] [ 2.18350635e-10 2.40524478e-09 2.18350635e-10] [-2.18350635e-10 -2.40524478e-09 2.18350635e-10] [ 2.18350635e-10 -2.40524478e-09 -2.18350635e-10] [-2.18350635e-10 -2.18350635e-10 2.40524478e-09] [ 2.18350635e-10 2.18350635e-10 2.40524478e-09] [ 2.18350635e-10 -2.18350635e-10 -2.40524478e-09] [-2.18350635e-10 2.18350635e-10 -2.40524478e-09] [ 2.40524478e-09 -2.18350635e-10 -2.18350635e-10] [ 2.40524478e-09 2.18350635e-10 2.18350635e-10] [-2.40524478e-09 2.18350635e-10 -2.18350635e-10] [-2.40524478e-09 -2.18350635e-10 2.18350635e-10] [-2.18350635e-10 2.40524478e-09 -2.18350635e-10] [ 2.18350635e-10 2.40524478e-09 2.18350635e-10] [-2.18350635e-10 -2.40524478e-09 2.18350635e-10] [ 2.18350635e-10 -2.40524478e-09 -2.18350635e-10] [-1.71271431e-09 -3.20458022e-09 -4.62271223e-10] [ 1.71271431e-09 3.20458022e-09 -4.62271223e-10] [ 1.71271431e-09 -3.20458022e-09 4.62271223e-10] [-1.71271431e-09 3.20458022e-09 4.62271223e-10] [-4.62271223e-10 -1.71271431e-09 -3.20458022e-09] [-4.62271223e-10 1.71271431e-09 3.20458022e-09] [ 4.62271223e-10 1.71271431e-09 -3.20458022e-09] [ 4.62271223e-10 -1.71271431e-09 3.20458022e-09] [-3.20458022e-09 -4.62271223e-10 -1.71271431e-09] [ 3.20458022e-09 -4.62271223e-10 1.71271431e-09] [-3.20458022e-09 4.62271223e-10 1.71271431e-09] [ 3.20458022e-09 4.62271223e-10 -1.71271431e-09] [-3.20458022e-09 -1.71271431e-09 -4.62271223e-10] [ 3.20458022e-09 1.71271431e-09 -4.62271223e-10] [-3.20458022e-09 1.71271431e-09 4.62271223e-10] [ 3.20458022e-09 -1.71271431e-09 4.62271223e-10] [-1.71271431e-09 -4.62271223e-10 -3.20458022e-09] [ 1.71271431e-09 -4.62271223e-10 3.20458022e-09] [ 1.71271431e-09 4.62271223e-10 -3.20458022e-09] [-1.71271431e-09 4.62271223e-10 3.20458022e-09] [-4.62271223e-10 -3.20458022e-09 -1.71271431e-09] [-4.62271223e-10 3.20458022e-09 1.71271431e-09] [ 4.62271223e-10 -3.20458022e-09 1.71271431e-09] [ 4.62271223e-10 3.20458022e-09 -1.71271431e-09] [-1.71271431e-09 -3.20458022e-09 -4.62271223e-10] [ 1.71271431e-09 3.20458022e-09 -4.62271223e-10] [ 1.71271431e-09 -3.20458022e-09 4.62271223e-10] [-1.71271431e-09 3.20458022e-09 4.62271223e-10] [-4.62271223e-10 -1.71271431e-09 -3.20458022e-09] [-4.62271223e-10 1.71271431e-09 3.20458022e-09] [ 4.62271223e-10 1.71271431e-09 -3.20458022e-09] [ 4.62271223e-10 -1.71271431e-09 3.20458022e-09] [-3.20458022e-09 -4.62271223e-10 -1.71271431e-09] [ 3.20458022e-09 -4.62271223e-10 1.71271431e-09] [-3.20458022e-09 4.62271223e-10 1.71271431e-09] [ 3.20458022e-09 4.62271223e-10 -1.71271431e-09] [-3.20458022e-09 -1.71271431e-09 -4.62271223e-10] [ 3.20458022e-09 1.71271431e-09 -4.62271223e-10] [-3.20458022e-09 1.71271431e-09 4.62271223e-10] [ 3.20458022e-09 -1.71271431e-09 4.62271223e-10] [-1.71271431e-09 -4.62271223e-10 -3.20458022e-09] [ 1.71271431e-09 -4.62271223e-10 3.20458022e-09] [ 1.71271431e-09 4.62271223e-10 -3.20458022e-09] [-1.71271431e-09 4.62271223e-10 3.20458022e-09] [-4.62271223e-10 -3.20458022e-09 -1.71271431e-09] [-4.62271223e-10 3.20458022e-09 1.71271431e-09] [ 4.62271223e-10 -3.20458022e-09 1.71271431e-09] [ 4.62271223e-10 3.20458022e-09 -1.71271431e-09]] stress = [-4.79732046e-11 -4.79732046e-11 -4.79732046e-11 -1.12122792e-26 -9.91082072e-61 5.34245245e-60] energy per atom = -4.506692974061366 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0