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 15:34:59 -101.481991 0.470850 BFGS: 1 15:34:59 -101.490840 0.464085 BFGS: 2 15:34:59 -101.551711 0.413265 BFGS: 3 15:34:59 -101.604208 0.361526 BFGS: 4 15:34:59 -101.648522 0.308904 BFGS: 5 15:34:59 -101.684840 0.255435 BFGS: 6 15:34:59 -101.713351 0.201154 BFGS: 7 15:34:59 -101.734261 0.146107 BFGS: 8 15:34:59 -101.747833 0.145623 BFGS: 9 15:34:59 -101.754520 0.133188 BFGS: 10 15:34:59 -101.756143 0.109050 BFGS: 11 15:34:59 -101.758151 0.058484 BFGS: 12 15:34:59 -101.759499 0.055193 BFGS: 13 15:34:59 -101.759980 0.045545 BFGS: 14 15:34:59 -101.760185 0.039548 BFGS: 15 15:35:00 -101.760413 0.035535 BFGS: 16 15:35:00 -101.760658 0.035351 BFGS: 17 15:35:00 -101.760858 0.038982 BFGS: 18 15:35:00 -101.761051 0.043788 BFGS: 19 15:35:00 -101.761351 0.049105 BFGS: 20 15:35:00 -101.761860 0.053049 BFGS: 21 15:35:00 -101.762531 0.050998 BFGS: 22 15:35:00 -101.763112 0.041513 BFGS: 23 15:35:00 -101.763499 0.041721 BFGS: 24 15:35:00 -101.763868 0.042644 BFGS: 25 15:35:00 -101.764479 0.040510 BFGS: 26 15:35:00 -101.765426 0.036472 BFGS: 27 15:35:00 -101.766458 0.056249 BFGS: 28 15:35:00 -101.767182 0.068692 BFGS: 29 15:35:00 -101.767637 0.057796 BFGS: 30 15:35:00 -101.767992 0.033609 BFGS: 31 15:35:00 -101.768249 0.013763 BFGS: 32 15:35:00 -101.768354 0.011183 BFGS: 33 15:35:00 -101.768377 0.009089 BFGS: 34 15:35:00 -101.768386 0.007290 BFGS: 35 15:35:00 -101.768395 0.004920 BFGS: 36 15:35:00 -101.768401 0.003674 BFGS: 37 15:35:00 -101.768404 0.002774 BFGS: 38 15:35:00 -101.768405 0.002246 BFGS: 39 15:35:00 -101.768406 0.001303 BFGS: 40 15:35:00 -101.768406 0.000648 BFGS: 41 15:35:00 -101.768406 0.000812 BFGS: 42 15:35:00 -101.768406 0.000792 BFGS: 43 15:35:00 -101.768407 0.000716 BFGS: 44 15:35:00 -101.768407 0.001102 BFGS: 45 15:35:00 -101.768407 0.001183 BFGS: 46 15:35:00 -101.768407 0.000893 BFGS: 47 15:35:00 -101.768407 0.000615 BFGS: 48 15:35:00 -101.768408 0.000548 BFGS: 49 15:35:00 -101.768408 0.000340 BFGS: 50 15:35:00 -101.768408 0.000253 BFGS: 51 15:35:00 -101.768408 0.000089 BFGS: 52 15:35:00 -101.768408 0.000021 BFGS: 53 15:35:00 -101.768408 0.000018 BFGS: 54 15:35:00 -101.768408 0.000015 BFGS: 55 15:35:00 -101.768408 0.000009 BFGS: 56 15:35:00 -101.768408 0.000003 BFGS: 57 15:35:00 -101.768408 0.000001 BFGS: 58 15:35:00 -101.768408 0.000000 BFGS: 59 15:35:00 -101.768408 0.000000 BFGS: 60 15:35:01 -101.768408 0.000000 Minimization converged after 60 steps. Maximum force component: 2.267983566141969e-09 eV/Angstrom Maximum stress component: 3.830330602292994e-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] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.69557905e-32 5.00000000e-01] [0.00000000e+00 1.07823162e-31 8.57113344e-01] [0.00000000e+00 2.02168429e-32 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] [1.10683489e-34 5.00000000e-01 3.57136667e-01] [5.00000000e-01 0.00000000e+00 3.57136667e-01] [2.85316355e-34 5.00000000e-01 6.42863333e-01] [5.00000000e-01 0.00000000e+00 6.42863333e-01] [0.00000000e+00 5.00000000e-01 2.14284218e-01] [5.00000000e-01 0.00000000e+00 2.14284218e-01] [6.75203923e-35 5.00000000e-01 7.85715782e-01] [5.00000000e-01 1.34778953e-31 7.85715782e-01] [0.00000000e+00 5.00000000e-01 7.14317729e-02] [5.00000000e-01 6.73894764e-33 7.14317729e-02] [0.00000000e+00 5.00000000e-01 9.28568227e-01] [5.00000000e-01 2.15646324e-31 9.28568227e-01] [5.00000000e-01 5.00000000e-01 7.22085495e-34] [1.59870171e-34 8.08673716e-32 5.71431790e-01] [1.43858652e-34 1.34778953e-32 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([[3.658123585202042, 8.623853311345169e-37, 6.242266785892882e-31], [1.0599246850791704e-36, 3.6581235852020453, -8.764062950356235e-17], [-3.9229236418430964e-31, -5.982165896428283e-16, 25.60490079635657]]) 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] [-3.47477478e-41 -5.29878584e-26 2.26798357e-09] [ 3.47477478e-41 5.29879035e-26 -2.26798357e-09] [ 4.50898544e-32 1.04493307e-26 -4.47252853e-10] [ 4.50898544e-32 -1.04493307e-26 4.47252853e-10] [-2.23620218e-41 -3.41004150e-26 1.45956792e-09] [ 1.80359418e-31 3.41003925e-26 -1.45956792e-09] [-4.50898544e-32 1.00829530e-26 -4.31574991e-10] [ 6.61215503e-42 1.00830206e-26 -4.31574991e-10] [ 6.76347816e-32 -1.00830882e-26 4.31574991e-10] [ 4.50898544e-32 -1.00830713e-26 4.31574991e-10] [ 1.80359418e-31 -4.03439445e-26 1.72680962e-09] [ 9.01797088e-32 -4.03440798e-26 1.72680962e-09] [ 2.25449272e-31 4.03440347e-26 -1.72680962e-09] [-9.01797088e-32 4.03440798e-26 -1.72680962e-09] [-4.50898544e-32 1.28777540e-26 -5.51203048e-10] [-1.97268113e-32 1.28779118e-26 -5.51203048e-10] [-8.44497500e-42 -1.28778600e-26 5.51203048e-10] [-8.44497500e-42 -1.28779569e-26 5.51203048e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.74327874e-41 -2.65836551e-26 1.13783706e-09] [ 1.74327874e-41 2.65836551e-26 -1.13783706e-09] [-5.41078253e-31 2.49136981e-26 -1.06637683e-09] [ 1.80359418e-31 -2.49140588e-26 1.06637683e-09] [ 3.66355067e-32 1.97046872e-26 -8.43401153e-10] [-3.38173908e-32 -1.97046872e-26 8.43401153e-10]] stress = [-3.83033060e-12 -3.83033060e-12 -3.47009759e-12 1.18814241e-26 1.05275903e-33 -3.62302064e-48] energy per atom = -3.6345859945392656 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0