element(s): ['Cd', 'S'] AFLOW prototype label: AB_cF8_216_a_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9142'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cd', 'S'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.25]] spacegroup = 216 cell = [[5.9142, 0, 0], [0, 5.9142, 0], [0, 0, 5.9142]] ========================================= Step Time Energy fmax BFGS: 0 19:05:57 -10.773069 1.640824 BFGS: 1 19:05:57 -10.888169 1.632430 BFGS: 2 19:05:57 -11.131327 1.608165 BFGS: 3 19:05:57 -11.370136 1.574239 BFGS: 4 19:05:57 -11.603048 1.529302 BFGS: 5 19:05:57 -11.828300 1.471835 BFGS: 6 19:05:57 -12.043887 1.400135 BFGS: 7 19:05:57 -12.247534 1.312285 BFGS: 8 19:05:57 -12.436658 1.206130 BFGS: 9 19:05:57 -12.608337 1.079250 BFGS: 10 19:05:57 -12.759261 0.928923 BFGS: 11 19:05:57 -12.885689 0.752088 BFGS: 12 19:05:57 -12.983391 0.545304 BFGS: 13 19:05:57 -13.047719 0.305695 BFGS: 14 19:05:57 -13.073175 0.026965 BFGS: 15 19:05:57 -13.073355 0.002202 BFGS: 16 19:05:57 -13.073356 0.000014 BFGS: 17 19:05:57 -13.073356 0.000000 Minimization converged after 17 steps. Maximum force component: 9.896919173270104e-31 eV/Angstrom Maximum stress component: 3.3997760259230945e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd', 'Cd', 'Cd', 'S', 'S', 'S', 'S'] basis = [[0.00000000e+00 0.00000000e+00 7.72409957e-34] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.69271787e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.99245125e-33] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01]] cellpar = Cell([[5.413034655815674, 4.140570874931036e-33, 1.6366802783243307e-32], [1.2586659280158626e-32, 5.413034655815674, -2.2596226050592756e-17], [1.0650030618381754e-33, -2.2596226050592743e-17, 5.413034655815674]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.77922142e-31 -3.55844285e-31 -1.89737285e-31] [ 9.89691917e-31 6.32457616e-31 3.33604017e-31] [-6.76590647e-31 -3.11363749e-31 1.29975995e-48] [ 4.00324820e-31 -4.42025323e-31 -5.78246963e-31]] stress = [ 3.39977603e-10 3.39977603e-10 3.39977603e-10 8.19228266e-26 -3.00658370e-59 4.11960101e-58] energy per atom = -1.6341695178687736 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0