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 15:35:10 -429.440628 3.201460 BFGS: 1 15:35:11 -429.785234 2.739879 BFGS: 2 15:35:11 -430.085343 2.208930 BFGS: 3 15:35:11 -430.308845 1.666071 BFGS: 4 15:35:11 -430.462521 1.134088 BFGS: 5 15:35:11 -430.548225 0.586786 BFGS: 6 15:35:11 -430.567509 0.732779 BFGS: 7 15:35:11 -430.576665 0.789162 BFGS: 8 15:35:11 -430.589813 0.642799 BFGS: 9 15:35:11 -430.604647 0.520613 BFGS: 10 15:35:11 -430.631310 0.395507 BFGS: 11 15:35:12 -430.652603 0.385840 BFGS: 12 15:35:12 -430.666218 0.216882 BFGS: 13 15:35:12 -430.669720 0.039715 BFGS: 14 15:35:12 -430.669771 0.012204 BFGS: 15 15:35:12 -430.669779 0.004996 BFGS: 16 15:35:12 -430.669780 0.002768 BFGS: 17 15:35:12 -430.669781 0.001817 BFGS: 18 15:35:12 -430.669781 0.001572 BFGS: 19 15:35:12 -430.669781 0.000685 BFGS: 20 15:35:12 -430.669781 0.000142 BFGS: 21 15:35:12 -430.669781 0.000025 BFGS: 22 15:35:13 -430.669781 0.000006 BFGS: 23 15:35:13 -430.669781 0.000001 BFGS: 24 15:35:13 -430.669781 0.000001 BFGS: 25 15:35:13 -430.669781 0.000000 BFGS: 26 15:35:13 -430.669781 0.000000 BFGS: 27 15:35:13 -430.669781 0.000000 BFGS: 28 15:35:13 -430.669781 0.000000 BFGS: 29 15:35:14 -430.669781 0.000000 Minimization converged after 29 steps. Maximum force component: 4.239892342813085e-09 eV/Angstrom Maximum stress component: 1.0958735639936266e-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 5.02498630e-33 5.00000000e-01] [3.47781630e-34 1.33999635e-32 8.57154364e-01] [9.01219938e-35 2.51249315e-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 8.37497717e-33 3.57142668e-01] [0.00000000e+00 5.00000000e-01 6.42857332e-01] [5.00000000e-01 0.00000000e+00 6.42857332e-01] [1.60875291e-34 5.00000000e-01 2.14285644e-01] [5.00000000e-01 4.18748859e-33 2.14285644e-01] [2.99045763e-34 5.00000000e-01 7.85714356e-01] [5.00000000e-01 0.00000000e+00 7.85714356e-01] [4.28830707e-34 5.00000000e-01 7.14286220e-02] [5.00000000e-01 6.28123288e-34 7.14286220e-02] [8.66576932e-35 5.00000000e-01 9.28571378e-01] [5.00000000e-01 0.00000000e+00 9.28571378e-01] [5.00000000e-01 5.00000000e-01 2.09375519e-34] [1.85610557e-34 8.37497717e-33 5.71428624e-01] [0.00000000e+00 0.00000000e+00 4.28571376e-01] [4.12046121e-34 0.00000000e+00 7.14295185e-01] [2.34117318e-34 0.00000000e+00 2.85704815e-01] [5.00000000e-01 5.00000000e-01 8.57133526e-01] [5.00000000e-01 5.00000000e-01 1.42866474e-01]] cellpar = Cell([[3.679398580307869, -2.600537675082022e-36, 6.124017309165883e-32], [2.4673121262663023e-36, 3.6793985803078697, -1.3244436875663951e-17], [5.471684769339607e-32, -9.023394043121773e-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] [-6.22587031e-42 1.02671268e-26 -2.93056675e-09] [-3.62816712e-31 -1.02671268e-26 2.93056675e-09] [ 3.62816712e-31 -1.02925035e-26 2.93781009e-09] [-3.62816712e-31 1.02925035e-26 -2.93781009e-09] [ 5.44225068e-31 4.61353686e-27 -1.31685115e-09] [ 7.25633424e-31 -4.61353686e-27 1.31685115e-09] [ 7.25633424e-31 -6.50177331e-27 1.85581430e-09] [-1.81408356e-31 -6.50032205e-27 1.85581430e-09] [ 7.25633424e-31 6.50177331e-27 -1.85581430e-09] [ 1.81408356e-31 6.50104768e-27 -1.85581430e-09] [ 3.62816712e-31 3.21976692e-27 -9.19024581e-10] [-3.62816712e-31 3.21976692e-27 -9.19024581e-10] [-3.62816712e-31 -3.21976692e-27 9.19024581e-10] [ 1.95243048e-42 -3.21976692e-27 9.19024581e-10] [-3.62816712e-31 -5.35116117e-28 1.52739275e-10] [-1.81408356e-31 -5.33664851e-28 1.52739275e-10] [-3.24488402e-43 5.35116117e-28 -1.52739275e-10] [ 1.81408356e-31 5.33664851e-28 -1.52739275e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.62816712e-31 9.17792945e-27 -2.61967496e-09] [ 3.62816712e-31 -9.17792945e-27 2.61967496e-09] [ 4.53520890e-32 -1.48542981e-26 4.23989234e-09] [-9.00747949e-42 1.48542981e-26 -4.23989234e-09] [ 4.64144912e-42 -7.65279529e-27 2.18476707e-09] [ 3.62816712e-31 7.65279529e-27 -2.18476707e-09]] stress = [ 1.09587356e-11 1.09587356e-11 5.31703199e-12 -1.29506990e-26 -2.08109061e-33 5.54511405e-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