element(s): ['Al', 'Fe', 'Ni'] AFLOW prototype label: AB2C_cF16_225_a_c_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9354'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Fe', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.25] [0.5 0.5 0.5 ]] spacegroup = 225 cell = [[5.9354, 0, 0], [0, 5.9354, 0], [0, 0, 5.9354]] ========================================= Step Time Energy fmax BFGS: 0 17:11:46 -195.110591 11.243956 BFGS: 1 17:11:47 -196.776806 10.967564 BFGS: 2 17:11:47 -198.399413 10.662227 BFGS: 3 17:11:48 -199.973936 10.326128 BFGS: 4 17:11:48 -201.495617 9.957342 BFGS: 5 17:11:49 -202.959403 9.553834 BFGS: 6 17:11:49 -204.359924 9.113448 BFGS: 7 17:11:49 -205.695800 8.669896 BFGS: 8 17:11:50 -206.957796 8.149595 BFGS: 9 17:11:50 -208.138473 7.585187 BFGS: 10 17:11:51 -209.231012 6.973970 BFGS: 11 17:11:51 -210.228181 6.313080 BFGS: 12 17:11:52 -211.122302 5.599489 BFGS: 13 17:11:52 -211.905232 4.829988 BFGS: 14 17:11:53 -212.568333 4.001181 BFGS: 15 17:11:53 -213.104337 3.124277 BFGS: 16 17:11:53 -213.501982 2.166205 BFGS: 17 17:11:54 -213.750663 1.137402 BFGS: 18 17:11:55 -213.839453 0.033600 BFGS: 19 17:11:55 -213.839527 0.001224 BFGS: 20 17:11:56 -213.839527 0.000001 BFGS: 21 17:11:56 -213.839527 0.000000 Minimization converged after 21 steps. Maximum force component: 3.5209134725926894e-29 eV/Angstrom Maximum stress component: 3.991626278157574e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [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] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [1.46594347e-48 5.00000000e-01 0.00000000e+00] [2.44323912e-49 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[5.600988959226707, -2.906021257826741e-32, -3.8452704444719737e-32], [-4.689690797886837e-32, 5.600988959226707, 2.2745127572457536e-17], [1.3901853159180895e-32, 2.2745127572457483e-17, 5.600988959226707]]) 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] [-1.19665033e-29 -1.42981225e-46 -3.52091347e-29] [-1.40779008e-29 -1.44978790e-29 2.94329956e-29] [-1.14372157e-29 -4.41840122e-30 2.11715058e-29] [-9.02090249e-30 -1.46647197e-29 -2.04351056e-29] [ 2.39330066e-30 1.21506034e-29 -1.63849045e-29] [ 2.49685694e-30 -4.30333869e-30 2.17238060e-29] [ 2.76150076e-30 2.60041322e-30 -1.94743335e-29] [ 5.25835770e-30 1.14142032e-29 1.87724521e-29] [ 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]] stress = [ 3.99162628e-12 3.99162628e-12 3.99162628e-12 2.88122344e-28 -3.10495999e-61 1.60276297e-60] energy per atom = -13.364970447798878 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0