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 14:09:27 -195.110591 11.2440 BFGS: 1 14:09:27 -196.776806 10.9676 BFGS: 2 14:09:27 -198.399413 10.6622 BFGS: 3 14:09:27 -199.973936 10.3261 BFGS: 4 14:09:27 -201.495617 9.9573 BFGS: 5 14:09:27 -202.959403 9.5538 BFGS: 6 14:09:27 -204.359924 9.1134 BFGS: 7 14:09:27 -205.695800 8.6699 BFGS: 8 14:09:28 -206.957796 8.1496 BFGS: 9 14:09:28 -208.138473 7.5852 BFGS: 10 14:09:28 -209.231012 6.9740 BFGS: 11 14:09:28 -210.228181 6.3131 BFGS: 12 14:09:28 -211.122302 5.5995 BFGS: 13 14:09:28 -211.905232 4.8300 BFGS: 14 14:09:28 -212.568333 4.0012 BFGS: 15 14:09:28 -213.104337 3.1243 BFGS: 16 14:09:28 -213.501982 2.1662 BFGS: 17 14:09:28 -213.750663 1.1374 BFGS: 18 14:09:28 -213.839453 0.0336 BFGS: 19 14:09:28 -213.839527 0.0012 BFGS: 20 14:09:28 -213.839527 0.0000 BFGS: 21 14:09:28 -213.839527 0.0000 Minimization converged after 21 steps. Maximum force component: 1.2979053585243636e-29 eV/Angstrom Maximum stress component: 3.9879632154607764e-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] [2.44323912e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.37542135e-34 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] [1.22161956e-49 5.00000000e-01 0.00000000e+00] [4.29475626e-51 1.03156601e-34 5.00000000e-01]] cellpar = Cell([[5.600988959226706, -8.344560866003166e-33, -5.211122139733013e-35], [-7.120596259611174e-33, 5.600988959226706, -2.4928913735814353e-18], [-2.6673469197446914e-35, -2.4928913735814357e-18, 5.600988959226706]]) 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] [-2.85355079e-30 8.46860234e-30 -3.45187595e-31] [-4.05595425e-30 -8.65270239e-30 8.83680244e-30] [-1.51307229e-30 8.56065236e-30 2.20920061e-30] [-2.94560081e-30 -7.08785196e-30 -1.05857529e-29] [ 3.77405104e-30 1.05857529e-29 -3.68200102e-31] [ 6.01489385e-30 -8.37655231e-30 -4.60250127e-30] [ 5.98325165e-30 -7.06483945e-30 -1.06432842e-29] [ 3.14408368e-30 1.29790536e-29 1.10287437e-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 = [ 3.98796322e-12 3.98796322e-12 3.98796322e-12 1.00154557e-29 -2.03002539e-33 -7.55607557e-51] energy per atom = -13.364970447798871 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0