element(s): ['Al', 'Sm'] AFLOW prototype label: A2B_cF24_227_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: ['7.9275'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Sm'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[7.9275, 0, 0], [0, 7.9275, 0], [0, 0, 7.9275]] ========================================= Step Time Energy fmax BFGS: 0 16:11:53 -236.468187 7.600197 BFGS: 1 16:11:53 -237.592913 7.394152 BFGS: 2 16:11:53 -238.686183 7.179991 BFGS: 3 16:11:53 -239.746023 6.949050 BFGS: 4 16:11:53 -240.770236 6.704873 BFGS: 5 16:11:53 -241.756796 6.446929 BFGS: 6 16:11:53 -242.703599 6.174667 BFGS: 7 16:11:53 -243.608452 5.887514 BFGS: 8 16:11:53 -244.469079 5.584877 BFGS: 9 16:11:53 -245.283110 5.266138 BFGS: 10 16:11:53 -246.048083 4.930657 BFGS: 11 16:11:53 -246.761437 4.577770 BFGS: 12 16:11:53 -247.420509 4.206786 BFGS: 13 16:11:53 -248.022758 3.845572 BFGS: 14 16:11:54 -248.569174 3.436649 BFGS: 15 16:11:54 -249.052737 3.007403 BFGS: 16 16:11:54 -249.470338 2.557033 BFGS: 17 16:11:54 -249.818749 2.084706 BFGS: 18 16:11:54 -250.094609 1.589557 BFGS: 19 16:11:54 -250.294430 1.070688 BFGS: 20 16:11:54 -250.414583 0.527168 BFGS: 21 16:11:54 -250.451449 0.024466 BFGS: 22 16:11:54 -250.451526 0.000523 BFGS: 23 16:11:54 -250.451526 0.000001 BFGS: 24 16:11:54 -250.451526 0.000000 Minimization converged after 24 steps. Maximum force component: 3.61354279535596e-30 eV/Angstrom Maximum stress component: 5.461981150930018e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Sm', 'Sm', 'Sm', 'Sm', 'Sm', 'Sm', 'Sm', 'Sm'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.60188218e-17] [5.60188218e-17 0.00000000e+00 5.00000000e-01] [5.60188218e-17 5.00000000e-01 5.60188218e-17] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01]] cellpar = Cell([[7.581864320248347, 5.777238256921587e-33, -5.514738554323153e-34], [-6.166224446098047e-33, 7.581864320248347, 8.573161154609165e-18], [-1.8680594130801895e-33, 8.573161154609165e-18, 7.581864320248347]]) forces = [[ 3.89390387e-32 -7.78780775e-32 -6.23024620e-32] [ 7.78780775e-32 8.56658852e-32 6.23024620e-32] [-1.01241501e-31 1.16817116e-32 -1.94695194e-32] [ 4.67268465e-32 3.89390387e-32 -6.23024620e-32] [ 7.78780775e-33 2.33634232e-32 6.23024620e-32] [ 1.63543963e-31 6.23024620e-32 8.76128372e-32] [-1.96642146e-31 -4.86737984e-32 3.11512310e-32] [ 3.89390387e-32 -9.73475969e-32 -8.17719814e-32] [ 1.55756155e-32 1.55756155e-31 7.78780775e-32] [ 7.78780775e-32 1.01241501e-31 1.26065138e-31] [ 1.09029308e-31 -1.32392732e-31 -3.09078620e-32] [-1.47968347e-31 -1.55756155e-32 -1.76120616e-50] [-1.55756155e-32 -4.67268465e-32 -7.00902697e-32] [-1.18216488e-31 1.01241501e-31 2.72573271e-32] [ 1.40180539e-31 3.11512310e-32 7.78780775e-32] [ 3.89390387e-32 -4.67268465e-32 -9.34536930e-32] [ 1.40180539e-31 2.71015710e-30 -1.37065416e-30] [ 1.24604924e-31 1.12144432e-30 -1.46410786e-30] [ 6.23024620e-32 2.11828371e-30 -9.50112545e-31] [-2.49209848e-31 -1.37065416e-30 -1.33950293e-30] [ 4.82844080e-31 3.17742556e-30 -3.11512310e-31] [-4.98419696e-31 -4.51692849e-31 6.58069755e-31] [ 6.23024620e-31 -9.96839392e-31 -1.49525909e-30] [-9.96839392e-31 3.61354280e-30 -1.55756155e-31]] stress = [-5.46198115e-13 -5.46198115e-13 -5.46198115e-13 3.92216758e-28 1.14358163e-33 -5.56500762e-49] energy per atom = -10.435480267575047 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0