element(s): ['Cu', 'Pd'] AFLOW prototype label: A3B_tP28_123_aeg2h3i_c2gh Parameter names: ['a', 'c/a', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7314', '6.8844134', '0.85695693', '0.57171212', '0.71465878', '0.5714093', '0.71434546', '0.8568193', '0.3568921', '0.21430825', '0.071594782'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Pd', 'Pd', 'Pd', 'Pd'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5 ] [0. 0. 0.85695693] [0.5 0.5 0.5714093 ] [0.5 0.5 0.71434546] [0. 0.5 0.3568921 ] [0. 0.5 0.21430825] [0. 0.5 0.07159478] [0.5 0.5 0. ] [0. 0. 0.57171212] [0. 0. 0.71465878] [0.5 0.5 0.8568193 ]] spacegroup = 123 cell = [[3.7314, 0, 0], [0, 3.7314, 0], [0, 0, 25.6885]] ========================================= Step Time Energy fmax BFGS: 0 16:32:20 -429.440628 3.201460 BFGS: 1 16:32:21 -429.785234 2.739879 BFGS: 2 16:32:21 -430.085343 2.208930 BFGS: 3 16:32:21 -430.308845 1.666071 BFGS: 4 16:32:22 -430.462521 1.134088 BFGS: 5 16:32:22 -430.548225 0.586786 BFGS: 6 16:32:23 -430.567509 0.732779 BFGS: 7 16:32:23 -430.576665 0.789162 BFGS: 8 16:32:23 -430.589813 0.642799 BFGS: 9 16:32:24 -430.604647 0.520613 BFGS: 10 16:32:24 -430.631310 0.395507 BFGS: 11 16:32:25 -430.652603 0.385840 BFGS: 12 16:32:25 -430.666218 0.216882 BFGS: 13 16:32:25 -430.669720 0.039715 BFGS: 14 16:32:26 -430.669771 0.012204 BFGS: 15 16:32:26 -430.669779 0.004996 BFGS: 16 16:32:27 -430.669780 0.002768 BFGS: 17 16:32:27 -430.669781 0.001817 BFGS: 18 16:32:27 -430.669781 0.001572 BFGS: 19 16:32:28 -430.669781 0.000685 BFGS: 20 16:32:28 -430.669781 0.000142 BFGS: 21 16:32:29 -430.669781 0.000025 BFGS: 22 16:32:29 -430.669781 0.000006 BFGS: 23 16:32:29 -430.669781 0.000001 BFGS: 24 16:32:30 -430.669781 0.000001 BFGS: 25 16:32:30 -430.669781 0.000000 BFGS: 26 16:32:31 -430.669781 0.000000 BFGS: 27 16:32:31 -430.669781 0.000000 BFGS: 28 16:32:31 -430.669781 0.000000 BFGS: 29 16:32:32 -430.669781 0.000000 Minimization converged after 29 steps. Maximum force component: 4.239631802150549e-09 eV/Angstrom Maximum stress component: 1.0961787129529662e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.67499543e-33 5.00000000e-01] [0.00000000e+00 1.67499543e-32 8.57154364e-01] [0.00000000e+00 3.34999087e-33 1.42845636e-01] [5.00000000e-01 5.00000000e-01 5.71428795e-01] [5.00000000e-01 5.00000000e-01 4.28571205e-01] [5.00000000e-01 5.00000000e-01 7.14274347e-01] [5.00000000e-01 5.00000000e-01 2.85725653e-01] [0.00000000e+00 5.00000000e-01 3.57142668e-01] [5.00000000e-01 1.42374612e-32 3.57142668e-01] [0.00000000e+00 5.00000000e-01 6.42857332e-01] [5.00000000e-01 2.00999452e-32 6.42857332e-01] [3.59524126e-34 5.00000000e-01 2.14285644e-01] [5.00000000e-01 1.67499543e-33 2.14285644e-01] [6.61284641e-34 5.00000000e-01 7.85714356e-01] [5.00000000e-01 0.00000000e+00 7.85714356e-01] [0.00000000e+00 5.00000000e-01 7.14286220e-02] [5.00000000e-01 4.18748859e-34 7.14286220e-02] [0.00000000e+00 5.00000000e-01 9.28571378e-01] [5.00000000e-01 1.17249680e-32 9.28571378e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [4.10005090e-35 3.34999087e-33 5.71428624e-01] [0.00000000e+00 1.00499726e-32 4.28571376e-01] [0.00000000e+00 1.67499543e-33 7.14295185e-01] [0.00000000e+00 5.02498630e-33 2.85704815e-01] [5.00000000e-01 5.00000000e-01 8.57133526e-01] [5.00000000e-01 5.00000000e-01 1.42866474e-01]] cellpar = Cell([[3.67939858030787, -2.512296873280411e-36, 3.067410482800556e-32], [-4.898946340076025e-36, 3.6793985803078697, -8.295628148602811e-18], [-6.492242555055551e-33, -5.561949444449793e-17, 25.755656053206444]]) 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] [ 7.38782276e-43 6.33037840e-27 -2.93085510e-09] [-7.25633424e-31 -6.32956206e-27 2.93085510e-09] [-7.25633424e-31 -6.34399512e-27 2.93770661e-09] [-7.25633424e-31 6.34399512e-27 -2.93770661e-09] [-7.25633424e-31 2.84412114e-27 -1.31702394e-09] [-7.25633424e-31 -2.84412114e-27 1.31702394e-09] [-4.67727160e-43 -4.00668836e-27 1.85554063e-09] [-4.67727160e-43 -4.00705118e-27 1.85554063e-09] [ 4.67727160e-43 4.00705118e-27 -1.85554063e-09] [ 4.67727160e-43 4.00705118e-27 -1.85554063e-09] [ 2.31677804e-43 1.98479989e-27 -9.19099030e-10] [ 2.31677804e-43 1.98479989e-27 -9.19099030e-10] [-2.31677804e-43 -1.98425567e-27 9.19099030e-10] [-2.31677804e-43 -1.98418764e-27 9.19099030e-10] [-7.25633424e-31 -3.29343916e-28 1.52508913e-10] [-3.84430066e-44 -3.29525325e-28 1.52508913e-10] [-1.45126685e-30 3.29343916e-28 -1.52508913e-10] [ 3.84430066e-44 3.29343916e-28 -1.52508913e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.60327463e-43 5.65707140e-27 -2.61961362e-09] [-6.60327463e-43 -5.65707140e-27 2.61961362e-09] [-7.25633424e-31 -9.15587324e-27 4.23963180e-09] [ 1.06868635e-42 9.15659887e-27 -4.23963180e-09] [-5.50653981e-43 -4.71753638e-27 2.18452321e-09] [ 5.50653981e-43 4.71749103e-27 -2.18452321e-09]] stress = [ 1.09617871e-11 1.09617871e-11 5.31904153e-12 -8.26741038e-27 4.16218121e-33 -6.46929552e-48] energy per atom = -15.381063623592325 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0