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_ErhartAlbe_2005_SiC__MO_903987585848_005 ==== 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 14:22:51 -210.317501 0.3047 BFGS: 1 14:22:51 -210.340422 0.2970 BFGS: 2 14:22:51 -210.378210 0.2665 BFGS: 3 14:22:51 -210.383801 0.2587 BFGS: 4 14:22:51 -210.402374 0.2270 BFGS: 5 14:22:51 -210.414600 0.2053 BFGS: 6 14:22:52 -210.436810 0.1706 BFGS: 7 14:22:52 -210.458696 0.1934 BFGS: 8 14:22:52 -210.480213 0.1912 BFGS: 9 14:22:52 -210.499809 0.1637 BFGS: 10 14:22:52 -210.514976 0.1085 BFGS: 11 14:22:52 -210.521512 0.0394 BFGS: 12 14:22:52 -210.522264 0.0278 BFGS: 13 14:22:53 -210.522610 0.0061 BFGS: 14 14:22:53 -210.522619 0.0020 BFGS: 15 14:22:53 -210.522621 0.0001 BFGS: 16 14:22:53 -210.522621 0.0000 BFGS: 17 14:22:54 -210.522621 0.0000 BFGS: 18 14:22:54 -210.522621 0.0000 BFGS: 19 14:22:54 -210.522621 0.0000 Minimization converged after 19 steps. Maximum force component: 8.898750456657897e-10 eV/Angstrom Maximum stress component: 2.0379781691642036e-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 0.00000000e+00 5.00000000e-01] [7.50000000e-01 3.79708723e-35 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 1.89854362e-35] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.27732679e-36 5.00000000e-01 7.50000000e-01] [6.83690612e-01 6.83690612e-01 6.83690612e-01] [3.16309388e-01 3.16309388e-01 6.83690612e-01] [3.16309388e-01 6.83690612e-01 3.16309388e-01] [6.83690612e-01 3.16309388e-01 3.16309388e-01] [1.83690612e-01 1.83690612e-01 8.16309388e-01] [8.16309388e-01 8.16309388e-01 8.16309388e-01] [1.83690612e-01 8.16309388e-01 1.83690612e-01] [8.16309388e-01 1.83690612e-01 1.83690612e-01] [3.16309388e-01 3.16309388e-01 3.16309388e-01] [6.83690612e-01 6.83690612e-01 3.16309388e-01] [6.83690612e-01 3.16309388e-01 6.83690612e-01] [3.16309388e-01 6.83690612e-01 6.83690612e-01] [8.16309388e-01 8.16309388e-01 1.83690612e-01] [1.83690612e-01 1.83690612e-01 1.83690612e-01] [8.16309388e-01 1.83690612e-01 8.16309388e-01] [1.83690612e-01 8.16309388e-01 8.16309388e-01] [0.00000000e+00 3.06940560e-01 1.17731346e-01] [0.00000000e+00 6.93059440e-01 1.17731346e-01] [1.84291587e-36 3.06940560e-01 8.82268654e-01] [0.00000000e+00 6.93059440e-01 8.82268654e-01] [1.17731346e-01 1.89854362e-35 3.06940560e-01] [1.17731346e-01 1.89854362e-35 6.93059440e-01] [8.82268654e-01 3.79708723e-35 3.06940560e-01] [8.82268654e-01 7.59417446e-35 6.93059440e-01] [3.06940560e-01 1.17731346e-01 0.00000000e+00] [6.93059440e-01 1.17731346e-01 0.00000000e+00] [3.06940560e-01 8.82268654e-01 0.00000000e+00] [6.93059440e-01 8.82268654e-01 7.59417446e-35] [8.06940560e-01 5.00000000e-01 3.82268654e-01] [1.93059440e-01 5.00000000e-01 3.82268654e-01] [8.06940560e-01 5.00000000e-01 6.17731346e-01] [1.93059440e-01 5.00000000e-01 6.17731346e-01] [5.00000000e-01 6.17731346e-01 1.93059440e-01] [5.00000000e-01 6.17731346e-01 8.06940560e-01] [5.00000000e-01 3.82268654e-01 1.93059440e-01] [5.00000000e-01 3.82268654e-01 8.06940560e-01] [6.17731346e-01 8.06940560e-01 5.00000000e-01] [6.17731346e-01 1.93059440e-01 5.00000000e-01] [3.82268654e-01 8.06940560e-01 5.00000000e-01] [3.82268654e-01 1.93059440e-01 5.00000000e-01]] cellpar = Cell([[10.144249141188029, -6.589630999386935e-32, 2.160265600734309e-32], [-6.311957537748814e-32, 10.144249141188029, -2.0575328405484667e-18], [8.025668229645787e-33, -2.0575328405484524e-18, 10.144249141188029]]) forces = [[-8.33583496e-32 8.33583496e-32 -1.69073669e-50] [ 4.16791748e-31 -8.33583496e-32 1.69073669e-50] [ 5.68134555e-64 -8.33583496e-32 6.25187622e-32] [ 4.69210557e-64 -8.33583496e-32 -6.25187622e-32] [ 6.77286590e-32 2.53610503e-50 -1.25037524e-31] [-6.25187622e-32 4.06117365e-64 -1.33136647e-64] [ 3.35893672e-10 3.35893672e-10 3.35893672e-10] [-3.35893672e-10 -3.35893672e-10 3.35893672e-10] [-3.35893672e-10 3.35893672e-10 -3.35893672e-10] [ 3.35893672e-10 -3.35893672e-10 -3.35893672e-10] [ 3.35893672e-10 3.35893672e-10 -3.35893672e-10] [-3.35893672e-10 -3.35893672e-10 -3.35893672e-10] [ 3.35893672e-10 -3.35893672e-10 3.35893672e-10] [-3.35893672e-10 3.35893672e-10 3.35893672e-10] [-3.35893672e-10 -3.35893672e-10 -3.35893672e-10] [ 3.35893672e-10 3.35893672e-10 -3.35893672e-10] [ 3.35893672e-10 -3.35893672e-10 3.35893672e-10] [-3.35893672e-10 3.35893672e-10 3.35893672e-10] [-3.35893672e-10 -3.35893672e-10 3.35893672e-10] [ 3.35893672e-10 3.35893672e-10 3.35893672e-10] [-3.35893672e-10 3.35893672e-10 -3.35893672e-10] [ 3.35893672e-10 -3.35893672e-10 -3.35893672e-10] [-4.16791748e-32 3.18006015e-10 8.89875046e-10] [ 2.68272655e-42 -3.18006015e-10 8.89875046e-10] [ 8.33583496e-32 3.18006015e-10 -8.89875046e-10] [ 1.27466928e-42 -3.18006015e-10 -8.89875046e-10] [ 8.89875046e-10 -6.45003697e-29 3.18006015e-10] [ 8.89875046e-10 6.45420489e-29 -3.18006015e-10] [-8.89875046e-10 -6.44170114e-29 3.18006015e-10] [-8.89875046e-10 6.44586905e-29 -3.18006015e-10] [ 3.18006015e-10 8.89875046e-10 -1.80491144e-28] [-3.18006015e-10 8.89875046e-10 -1.80449465e-28] [ 3.18006015e-10 -8.89875046e-10 1.80574502e-28] [-3.18006015e-10 -8.89875046e-10 1.80491144e-28] [ 3.18006015e-10 1.80491144e-28 -8.89875046e-10] [-3.18006015e-10 1.80511983e-28 -8.89875046e-10] [ 3.18006015e-10 -1.80511983e-28 8.89875046e-10] [-3.18006015e-10 -1.80496354e-28 8.89875046e-10] [ 2.08395874e-32 8.89875046e-10 -3.18006015e-10] [-4.16791748e-32 8.89875046e-10 3.18006015e-10] [ 8.59632980e-32 -8.89875046e-10 -3.18006015e-10] [-2.08395874e-32 -8.89875046e-10 3.18006015e-10] [ 8.89875046e-10 3.18006015e-10 -6.46201973e-29] [ 8.89875046e-10 -3.18006015e-10 6.45107895e-29] [-8.89875046e-10 3.18006015e-10 -6.45628885e-29] [-8.89875046e-10 -3.18006015e-10 6.45420489e-29]] stress = [-2.03797817e-11 -2.03797817e-11 -2.03797817e-11 6.36114794e-28 3.99263299e-34 -2.03430359e-50] energy per atom = -4.5765787088908665 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0