element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: Tersoff_LAMMPS_Tersoff_1988T3_Si__MO_186459956893_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 16:39:19 -210.177116 0.268003 BFGS: 1 16:39:19 -210.184166 0.263347 BFGS: 2 16:39:19 -210.210429 0.226666 BFGS: 3 16:39:19 -210.215125 0.218732 BFGS: 4 16:39:19 -210.239515 0.176691 BFGS: 5 16:39:19 -210.258028 0.144437 BFGS: 6 16:39:19 -210.274793 0.150743 BFGS: 7 16:39:19 -210.291314 0.135722 BFGS: 8 16:39:20 -210.306928 0.126768 BFGS: 9 16:39:20 -210.318783 0.074028 BFGS: 10 16:39:20 -210.321282 0.024771 BFGS: 11 16:39:20 -210.321788 0.011163 BFGS: 12 16:39:20 -210.321858 0.005400 BFGS: 13 16:39:20 -210.321871 0.002299 BFGS: 14 16:39:20 -210.321875 0.000452 BFGS: 15 16:39:20 -210.321876 0.000072 BFGS: 16 16:39:20 -210.321876 0.000012 BFGS: 17 16:39:20 -210.321876 0.000001 BFGS: 18 16:39:20 -210.321876 0.000000 BFGS: 19 16:39:20 -210.321876 0.000000 BFGS: 20 16:39:20 -210.321876 0.000000 Minimization converged after 20 steps. Maximum force component: 3.1236709468306336e-09 eV/Angstrom Maximum stress component: 5.2512611269218716e-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'] basis = [[2.50000000e-01 3.79443486e-35 5.00000000e-01] [7.50000000e-01 7.58886973e-35 5.00000000e-01] [5.00000000e-01 2.50000000e-01 7.58886973e-35] [5.00000000e-01 7.50000000e-01 7.58886973e-35] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [2.73106521e-36 5.00000000e-01 7.50000000e-01] [6.83853147e-01 6.83853147e-01 6.83853147e-01] [3.16146853e-01 3.16146853e-01 6.83853147e-01] [3.16146853e-01 6.83853147e-01 3.16146853e-01] [6.83853147e-01 3.16146853e-01 3.16146853e-01] [1.83853147e-01 1.83853147e-01 8.16146853e-01] [8.16146853e-01 8.16146853e-01 8.16146853e-01] [1.83853147e-01 8.16146853e-01 1.83853147e-01] [8.16146853e-01 1.83853147e-01 1.83853147e-01] [3.16146853e-01 3.16146853e-01 3.16146853e-01] [6.83853147e-01 6.83853147e-01 3.16146853e-01] [6.83853147e-01 3.16146853e-01 6.83853147e-01] [3.16146853e-01 6.83853147e-01 6.83853147e-01] [8.16146853e-01 8.16146853e-01 1.83853147e-01] [1.83853147e-01 1.83853147e-01 1.83853147e-01] [8.16146853e-01 1.83853147e-01 8.16146853e-01] [1.83853147e-01 8.16146853e-01 8.16146853e-01] [3.23729075e-37 3.07471790e-01 1.17227896e-01] [4.19944809e-38 6.92528210e-01 1.17227896e-01] [3.17509978e-37 3.07471790e-01 8.82772104e-01] [5.41462501e-38 6.92528210e-01 8.82772104e-01] [1.17227896e-01 1.51777395e-34 3.07471790e-01] [1.17227896e-01 3.03554789e-34 6.92528210e-01] [8.82772104e-01 1.13833046e-34 3.07471790e-01] [8.82772104e-01 2.27666092e-34 6.92528210e-01] [3.07471790e-01 1.17227896e-01 2.84582615e-35] [6.92528210e-01 1.17227896e-01 4.74304358e-35] [3.07471790e-01 8.82772104e-01 3.03554789e-34] [6.92528210e-01 8.82772104e-01 1.51777395e-34] [8.07471790e-01 5.00000000e-01 3.82772104e-01] [1.92528210e-01 5.00000000e-01 3.82772104e-01] [8.07471790e-01 5.00000000e-01 6.17227896e-01] [1.92528210e-01 5.00000000e-01 6.17227896e-01] [5.00000000e-01 6.17227896e-01 1.92528210e-01] [5.00000000e-01 6.17227896e-01 8.07471790e-01] [5.00000000e-01 3.82772104e-01 1.92528210e-01] [5.00000000e-01 3.82772104e-01 8.07471790e-01] [6.17227896e-01 8.07471790e-01 5.00000000e-01] [6.17227896e-01 1.92528210e-01 5.00000000e-01] [3.82772104e-01 8.07471790e-01 5.00000000e-01] [3.82772104e-01 1.92528210e-01 5.00000000e-01]] cellpar = Cell([[10.151340126635402, -8.497169244633766e-32, -7.636975129336316e-32], [-7.093300708273655e-32, 10.151340126635402, -5.823494516159055e-18], [7.540885824830345e-32, -5.823494516159169e-18, 10.151340126635402]]) forces = [[-8.34166183e-32 2.08541546e-32 -1.19633520e-50] [ 4.17083092e-32 -2.08541546e-32 1.19633520e-50] [-8.34166183e-32 6.98237981e-64 6.27553241e-64] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.08541546e-32 -8.34166183e-32 4.78534079e-50] [-2.08541546e-32 -2.39267039e-50 4.17083092e-32] [-3.12367095e-09 -3.12367095e-09 -3.12367095e-09] [ 3.12367095e-09 3.12367095e-09 -3.12367095e-09] [ 3.12367095e-09 -3.12367095e-09 3.12367095e-09] [-3.12367095e-09 3.12367095e-09 3.12367095e-09] [-3.12367095e-09 -3.12367095e-09 3.12367095e-09] [ 3.12367095e-09 3.12367095e-09 3.12367095e-09] [-3.12367095e-09 3.12367095e-09 -3.12367095e-09] [ 3.12367095e-09 -3.12367095e-09 -3.12367095e-09] [ 3.12367095e-09 3.12367095e-09 3.12367095e-09] [-3.12367095e-09 -3.12367095e-09 3.12367095e-09] [-3.12367095e-09 3.12367095e-09 -3.12367095e-09] [ 3.12367095e-09 -3.12367095e-09 -3.12367095e-09] [ 3.12367095e-09 3.12367095e-09 -3.12367095e-09] [-3.12367095e-09 -3.12367095e-09 -3.12367095e-09] [ 3.12367095e-09 -3.12367095e-09 3.12367095e-09] [-3.12367095e-09 3.12367095e-09 3.12367095e-09] [-4.77802119e-43 1.67309368e-09 1.50946767e-09] [ 2.29038527e-41 -1.67309368e-09 1.50946767e-09] [-2.50249855e-31 1.67309368e-09 -1.50946767e-09] [-8.34166183e-32 -1.67309368e-09 -1.50946767e-09] [ 1.50946767e-09 -9.59716149e-28 1.67309368e-09] [ 1.50946767e-09 9.59716149e-28 -1.67309368e-09] [-1.50946767e-09 -9.59549316e-28 1.67309368e-09] [-1.50946767e-09 9.59549316e-28 -1.67309368e-09] [ 1.67309368e-09 1.50946767e-09 -8.65932635e-28] [-1.67309368e-09 1.50946767e-09 -8.65932635e-28] [ 1.67309368e-09 -1.50946767e-09 8.65765802e-28] [-1.67309368e-09 -1.50946767e-09 8.65765802e-28] [ 1.67309368e-09 8.66266302e-28 -1.50946767e-09] [-1.67309368e-09 8.65932635e-28 -1.50946767e-09] [ 1.67309368e-09 -8.65765802e-28 1.50946767e-09] [-1.67309368e-09 -8.65765802e-28 1.50946767e-09] [-2.29759974e-41 1.50946767e-09 -1.67309368e-09] [ 1.66833237e-31 1.50946767e-09 1.67309368e-09] [-1.88103270e-42 -1.50946767e-09 -1.67309368e-09] [ 8.34166184e-32 -1.50946767e-09 1.67309368e-09] [ 1.50946767e-09 1.67309368e-09 -9.59632732e-28] [ 1.50946767e-09 -1.67309368e-09 9.59882982e-28] [-1.50946767e-09 1.67309368e-09 -9.59465899e-28] [-1.50946767e-09 -1.67309368e-09 9.59966399e-28]] stress = [-5.25126113e-11 -5.25126113e-11 -5.25126113e-11 -2.19962199e-28 1.59482281e-34 1.14590951e-52] energy per atom = -4.572214686793062 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0