element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: Tersoff_LAMMPS_Tersoff_1988T3_Si__MO_186459956893_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 16:00:44 -65.354423 1.537116 BFGS: 1 16:00:44 -65.597797 1.322072 BFGS: 2 16:00:44 -65.799047 1.554736 BFGS: 3 16:00:44 -66.030802 1.630100 BFGS: 4 16:00:44 -66.193479 1.895013 BFGS: 5 16:00:44 -66.320515 2.172033 BFGS: 6 16:00:44 -66.496722 2.318352 BFGS: 7 16:00:44 -66.685148 2.103640 BFGS: 8 16:00:44 -66.800916 1.360335 BFGS: 9 16:00:44 -66.907838 1.002957 BFGS: 10 16:00:44 -67.014386 1.041902 BFGS: 11 16:00:44 -67.110637 0.913506 BFGS: 12 16:00:44 -67.182837 0.679380 BFGS: 13 16:00:44 -67.227764 0.457847 BFGS: 14 16:00:44 -67.248149 0.461414 BFGS: 15 16:00:44 -67.254145 0.391946 BFGS: 16 16:00:45 -67.267086 0.285798 BFGS: 17 16:00:45 -67.276030 0.274400 BFGS: 18 16:00:45 -67.283982 0.122636 BFGS: 19 16:00:45 -67.287819 0.075479 BFGS: 20 16:00:45 -67.290615 0.096605 BFGS: 21 16:00:45 -67.291919 0.083070 BFGS: 22 16:00:45 -67.292303 0.030656 BFGS: 23 16:00:45 -67.292362 0.029550 BFGS: 24 16:00:45 -67.292387 0.028156 BFGS: 25 16:00:45 -67.292438 0.023736 BFGS: 26 16:00:45 -67.292515 0.027984 BFGS: 27 16:00:45 -67.292589 0.022300 BFGS: 28 16:00:45 -67.292617 0.008393 BFGS: 29 16:00:45 -67.292621 0.001075 BFGS: 30 16:00:45 -67.292621 0.000071 BFGS: 31 16:00:45 -67.292621 0.000008 BFGS: 32 16:00:45 -67.292621 0.000001 BFGS: 33 16:00:45 -67.292621 0.000000 BFGS: 34 16:00:45 -67.292621 0.000000 BFGS: 35 16:00:45 -67.292621 0.000000 Minimization converged after 35 steps. Maximum force component: 5.3962627352688325e-09 eV/Angstrom Maximum stress component: 5.64642631914745e-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'] basis = [[0.00000000e+00 2.87948003e-01 0.00000000e+00] [8.37539725e-38 7.12051997e-01 0.00000000e+00] [0.00000000e+00 7.87948003e-01 5.00000000e-01] [0.00000000e+00 2.12051997e-01 5.00000000e-01] [5.00000000e-01 2.87948003e-01 5.00000000e-01] [5.00000000e-01 7.12051997e-01 5.00000000e-01] [5.00000000e-01 7.87948003e-01 0.00000000e+00] [5.00000000e-01 2.12051997e-01 0.00000000e+00] [2.17241579e-01 1.00000000e+00 0.00000000e+00] [7.82758421e-01 1.00000000e+00 1.64863226e-36] [2.17241579e-01 5.00000000e-01 5.00000000e-01] [7.82758421e-01 5.00000000e-01 5.00000000e-01] [7.17241579e-01 1.00000000e+00 5.00000000e-01] [2.82758421e-01 1.00000000e+00 5.00000000e-01] [7.17241579e-01 5.00000000e-01 0.00000000e+00] [2.82758421e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[5.2339187779336385, -4.6703593927936305e-55, 5.634953514422517e-40], [-3.2106782745472607e-53, 9.780146457156356, -6.346937190591764e-18], [-1.3574516605756867e-36, -3.3013881908439836e-18, 4.869996872198221]]) forces = [[ 1.77151622e-62 -5.39626274e-09 3.50187599e-27] [-1.77151538e-62 5.39626274e-09 -3.50190600e-27] [ 1.77151455e-62 -5.39626274e-09 3.50193601e-27] [-1.77151458e-62 5.39626274e-09 -3.50193496e-27] [ 1.77151580e-62 -5.39626274e-09 3.50189099e-27] [-1.77151538e-62 5.39626274e-09 -3.50190600e-27] [ 1.77151455e-62 -5.39626274e-09 3.50193601e-27] [-1.77151476e-62 5.39626274e-09 -3.50192851e-27] [-3.76930097e-10 3.36344352e-65 -4.05811337e-50] [ 3.76930097e-10 -3.36344352e-65 4.05811337e-50] [-3.76930097e-10 3.36344352e-65 -4.05811337e-50] [ 3.76930097e-10 -4.06927512e-50 6.00273460e-32] [-3.76930097e-10 2.03463756e-50 -3.00136730e-32] [ 3.76930097e-10 -2.03463756e-50 3.00136730e-32] [-3.76930097e-10 2.03463756e-50 -3.00136730e-32] [ 3.76930097e-10 -4.06927512e-50 6.00273460e-32]] stress = [ 5.64642632e-10 -2.90747494e-11 2.04259603e-10 6.45589124e-27 1.08094597e-46 2.18691484e-63] energy per atom = -4.205788843255539 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0