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: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== 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 18:17:16 -101.481991 0.4708 BFGS: 1 18:17:16 -101.490840 0.4641 BFGS: 2 18:17:16 -101.551711 0.4133 BFGS: 3 18:17:16 -101.604208 0.3615 BFGS: 4 18:17:16 -101.648522 0.3089 BFGS: 5 18:17:16 -101.684840 0.2554 BFGS: 6 18:17:16 -101.713351 0.2012 BFGS: 7 18:17:16 -101.734261 0.1461 BFGS: 8 18:17:17 -101.747833 0.1456 BFGS: 9 18:17:17 -101.754520 0.1332 BFGS: 10 18:17:17 -101.756143 0.1091 BFGS: 11 18:17:17 -101.758151 0.0585 BFGS: 12 18:17:17 -101.759499 0.0552 BFGS: 13 18:17:17 -101.759980 0.0455 BFGS: 14 18:17:17 -101.760185 0.0395 BFGS: 15 18:17:17 -101.760413 0.0355 BFGS: 16 18:17:17 -101.760658 0.0354 BFGS: 17 18:17:17 -101.760858 0.0390 BFGS: 18 18:17:17 -101.761051 0.0438 BFGS: 19 18:17:17 -101.761351 0.0491 BFGS: 20 18:17:17 -101.761860 0.0530 BFGS: 21 18:17:17 -101.762531 0.0510 BFGS: 22 18:17:17 -101.763112 0.0415 BFGS: 23 18:17:17 -101.763499 0.0417 BFGS: 24 18:17:17 -101.763868 0.0426 BFGS: 25 18:17:17 -101.764479 0.0405 BFGS: 26 18:17:17 -101.765426 0.0365 BFGS: 27 18:17:17 -101.766458 0.0562 BFGS: 28 18:17:17 -101.767182 0.0687 BFGS: 29 18:17:17 -101.767637 0.0578 BFGS: 30 18:17:17 -101.767992 0.0336 BFGS: 31 18:17:17 -101.768249 0.0138 BFGS: 32 18:17:17 -101.768354 0.0112 BFGS: 33 18:17:17 -101.768377 0.0091 BFGS: 34 18:17:17 -101.768386 0.0073 BFGS: 35 18:17:17 -101.768395 0.0049 BFGS: 36 18:17:17 -101.768401 0.0037 BFGS: 37 18:17:17 -101.768404 0.0028 BFGS: 38 18:17:17 -101.768405 0.0022 BFGS: 39 18:17:17 -101.768406 0.0013 BFGS: 40 18:17:17 -101.768406 0.0006 BFGS: 41 18:17:17 -101.768406 0.0008 BFGS: 42 18:17:17 -101.768406 0.0008 BFGS: 43 18:17:17 -101.768407 0.0007 BFGS: 44 18:17:17 -101.768407 0.0011 BFGS: 45 18:17:17 -101.768407 0.0012 BFGS: 46 18:17:17 -101.768407 0.0009 BFGS: 47 18:17:17 -101.768407 0.0006 BFGS: 48 18:17:17 -101.768408 0.0005 BFGS: 49 18:17:17 -101.768408 0.0003 BFGS: 50 18:17:17 -101.768408 0.0003 BFGS: 51 18:17:17 -101.768408 0.0001 BFGS: 52 18:17:17 -101.768408 0.0000 BFGS: 53 18:17:17 -101.768408 0.0000 BFGS: 54 18:17:17 -101.768408 0.0000 BFGS: 55 18:17:17 -101.768408 0.0000 BFGS: 56 18:17:17 -101.768408 0.0000 BFGS: 57 18:17:17 -101.768408 0.0000 BFGS: 58 18:17:17 -101.768408 0.0000 BFGS: 59 18:17:17 -101.768408 0.0000 BFGS: 60 18:17:17 -101.768408 0.0000 Minimization converged after 60 steps. Maximum force component: 2.267982966144486e-09 eV/Angstrom Maximum stress component: 3.829293154428481e-12 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] [1.31049573e-47 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [2.26237083e-34 0.00000000e+00 8.57113344e-01] [0.00000000e+00 0.00000000e+00 1.42886656e-01] [5.00000000e-01 5.00000000e-01 5.71431227e-01] [5.00000000e-01 5.00000000e-01 4.28568773e-01] [5.00000000e-01 5.00000000e-01 7.14318224e-01] [5.00000000e-01 5.00000000e-01 2.85681776e-01] [7.88078978e-35 5.00000000e-01 3.57136667e-01] [5.00000000e-01 0.00000000e+00 3.57136667e-01] [8.62581457e-35 5.00000000e-01 6.42863333e-01] [5.00000000e-01 0.00000000e+00 6.42863333e-01] [4.32381763e-35 5.00000000e-01 2.14284218e-01] [5.00000000e-01 0.00000000e+00 2.14284218e-01] [0.00000000e+00 5.00000000e-01 7.85715782e-01] [5.00000000e-01 0.00000000e+00 7.85715782e-01] [7.52907459e-34 5.00000000e-01 7.14317729e-02] [5.00000000e-01 0.00000000e+00 7.14317729e-02] [5.22613768e-34 5.00000000e-01 9.28568227e-01] [5.00000000e-01 0.00000000e+00 9.28568227e-01] [5.00000000e-01 5.00000000e-01 1.20347583e-34] [1.07775934e-34 0.00000000e+00 5.71431790e-01] [3.73278245e-35 0.00000000e+00 4.28568210e-01] [0.00000000e+00 0.00000000e+00 7.14276314e-01] [0.00000000e+00 0.00000000e+00 2.85723686e-01] [5.00000000e-01 5.00000000e-01 8.57155247e-01] [5.00000000e-01 5.00000000e-01 1.42844753e-01]] cellpar = Cell([[3.6581235852020417, -1.3250419947858318e-37, 4.826831133969259e-31], [-1.6877148244773423e-37, 3.65812358520204, -1.608400430590008e-17], [1.7196850869027597e-31, -1.1035185318808417e-16, 25.6049007963566]]) 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] [ 1.52323046e-41 -9.77453985e-27 2.26798297e-09] [-1.52323046e-41 9.77453985e-27 -2.26798297e-09] [-3.00402367e-42 1.92769862e-27 -4.47277985e-10] [ 3.00402367e-42 -1.92770143e-27 4.47277985e-10] [ 9.80315723e-42 -6.29066668e-27 1.45962113e-09] [-9.80315723e-42 6.29066668e-27 -1.45962113e-09] [-2.89850761e-42 1.86005680e-27 -4.31567386e-10] [-2.89850761e-42 1.85996662e-27 -4.31567386e-10] [ 2.89850761e-42 -1.86027098e-27 4.31567386e-10] [ 2.89850761e-42 -1.85996662e-27 4.31567386e-10] [ 9.01797089e-32 -7.44231138e-27 1.72684206e-09] [ 1.15978756e-41 -7.44260447e-27 1.72684206e-09] [-1.80359418e-31 7.44231138e-27 -1.72684206e-09] [-1.15978756e-41 7.44246920e-27 -1.72684206e-09] [-3.70197200e-42 2.37577359e-27 -5.51197580e-10] [-3.70197200e-42 2.37563832e-27 -5.51197580e-10] [ 3.70197200e-42 -2.37576232e-27 5.51197580e-10] [ 3.70197200e-42 -2.37546360e-27 5.51197580e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.64191354e-42 -4.90373323e-27 1.13782715e-09] [-7.64191354e-42 4.90373323e-27 -1.13782715e-09] [ 4.50898544e-32 4.59554763e-27 -1.06632419e-09] [-9.01797088e-32 -4.59563781e-27 1.06632419e-09] [-1.80359418e-31 3.63436464e-27 -8.43348323e-10] [ 5.66412479e-42 -3.63455301e-27 8.43348323e-10]] stress = [-3.82929315e-12 -3.82929315e-12 -3.46836280e-12 5.73549950e-27 -1.11552895e-42 1.98144434e-57] energy per atom = -3.6345859945392744 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0