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 16:53:21 -65.354423 1.5371 BFGS: 1 16:53:21 -65.597797 1.3221 BFGS: 2 16:53:21 -65.799047 1.5547 BFGS: 3 16:53:21 -66.030802 1.6301 BFGS: 4 16:53:21 -66.193479 1.8950 BFGS: 5 16:53:22 -66.320515 2.1720 BFGS: 6 16:53:22 -66.496722 2.3184 BFGS: 7 16:53:22 -66.685148 2.1036 BFGS: 8 16:53:22 -66.800916 1.3603 BFGS: 9 16:53:22 -66.907838 1.0030 BFGS: 10 16:53:22 -67.014386 1.0419 BFGS: 11 16:53:22 -67.110637 0.9135 BFGS: 12 16:53:22 -67.182837 0.6794 BFGS: 13 16:53:22 -67.227764 0.4578 BFGS: 14 16:53:22 -67.248149 0.4614 BFGS: 15 16:53:22 -67.254145 0.3919 BFGS: 16 16:53:22 -67.267086 0.2858 BFGS: 17 16:53:22 -67.276030 0.2744 BFGS: 18 16:53:22 -67.283982 0.1226 BFGS: 19 16:53:22 -67.287819 0.0755 BFGS: 20 16:53:22 -67.290615 0.0966 BFGS: 21 16:53:22 -67.291919 0.0831 BFGS: 22 16:53:22 -67.292303 0.0307 BFGS: 23 16:53:22 -67.292362 0.0296 BFGS: 24 16:53:22 -67.292387 0.0282 BFGS: 25 16:53:22 -67.292438 0.0237 BFGS: 26 16:53:22 -67.292515 0.0280 BFGS: 27 16:53:22 -67.292589 0.0223 BFGS: 28 16:53:22 -67.292617 0.0084 BFGS: 29 16:53:22 -67.292621 0.0011 BFGS: 30 16:53:22 -67.292621 0.0001 BFGS: 31 16:53:22 -67.292621 0.0000 BFGS: 32 16:53:22 -67.292621 0.0000 BFGS: 33 16:53:22 -67.292621 0.0000 BFGS: 34 16:53:22 -67.292621 0.0000 BFGS: 35 16:53:22 -67.292621 0.0000 Minimization converged after 35 steps. Maximum force component: 5.396275502833616e-09 eV/Angstrom Maximum stress component: 5.646436152651015e-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] [0.00000000e+00 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 8.05580883e-37] [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, -1.0617900937749134e-55, 2.9094609535266467e-38], [-8.946104305343786e-54, 9.780146457156354, -1.1867996456938055e-17], [-3.598171339183197e-37, -6.188765647758385e-18, 4.869996872198221]]) forces = [[ 3.22565149e-32 -5.39627550e-09 6.54827876e-27] [-1.61282574e-32 5.39627550e-09 -6.54828626e-27] [ 3.22565149e-32 -5.39627550e-09 6.54827876e-27] [-1.61282574e-32 5.39627550e-09 -6.54827876e-27] [ 3.22565149e-32 -5.39627550e-09 6.54827876e-27] [-4.93608484e-63 5.39627550e-09 -6.54827876e-27] [ 4.03206436e-32 -5.39627550e-09 6.54827876e-27] [-4.93608484e-63 5.39627550e-09 -6.54827876e-27] [-3.76929351e-10 3.81412131e-50 -3.00136730e-32] [ 3.76929351e-10 -3.81412131e-50 3.00136730e-32] [-3.76929351e-10 3.81412131e-50 -3.00136730e-32] [ 3.76929351e-10 -7.64665765e-66 2.09529661e-48] [-3.76929351e-10 -3.81412131e-50 3.00136730e-32] [ 3.76929351e-10 -7.64665765e-66 2.09529661e-48] [-3.76929351e-10 7.64665765e-66 -2.09529661e-48] [ 3.76929351e-10 -7.64665765e-66 2.09529661e-48]] stress = [ 5.64643615e-10 -2.90749596e-11 2.04259647e-10 -6.91151768e-90 -7.55587604e-36 6.09354690e-64] energy per atom = -4.205788843255537 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0