element(s): ['Pd', 'Ti'] AFLOW prototype label: A2B_oI6_71_e_a Parameter names: ['a', 'b/a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.6976', '0.38747471', '0.36961921', '0.34142748'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Pd', 'Ti'] representative atom coordinates = [[0.34142748 0. 0. ] [0. 0. 0. ]] spacegroup = 71 cell = [[8.6976, 0, 0], [0, 3.2148, 0], [0, 0, 3.3701]] ========================================= Step Time Energy fmax BFGS: 0 15:34:28 -54.452152 18.2116 BFGS: 1 15:34:28 -58.290096 11.4185 BFGS: 2 15:34:28 -60.467546 6.0239 BFGS: 3 15:34:28 -61.312384 3.9186 BFGS: 4 15:34:28 -61.673364 2.9570 BFGS: 5 15:34:28 -61.867579 2.1049 BFGS: 6 15:34:28 -61.979719 1.3716 BFGS: 7 15:34:28 -62.049041 1.2471 BFGS: 8 15:34:28 -62.099788 1.3737 BFGS: 9 15:34:28 -62.145887 1.3444 BFGS: 10 15:34:28 -62.192280 1.1384 BFGS: 11 15:34:28 -62.230146 0.7769 BFGS: 12 15:34:28 -62.251314 0.3236 BFGS: 13 15:34:28 -62.254546 0.2057 BFGS: 14 15:34:28 -62.257820 0.3534 BFGS: 15 15:34:28 -62.261055 0.4585 BFGS: 16 15:34:28 -62.271019 0.7034 BFGS: 17 15:34:28 -62.283558 0.8931 BFGS: 18 15:34:28 -62.296869 1.0219 BFGS: 19 15:34:28 -62.311321 1.1104 BFGS: 20 15:34:28 -62.326651 1.1364 BFGS: 21 15:34:28 -62.342982 1.1026 BFGS: 22 15:34:28 -62.360370 1.0516 BFGS: 23 15:34:28 -62.378815 0.8855 BFGS: 24 15:34:28 -62.396909 0.5124 BFGS: 25 15:34:28 -62.403815 0.0809 BFGS: 26 15:34:28 -62.404237 0.0291 BFGS: 27 15:34:28 -62.404291 0.0096 BFGS: 28 15:34:28 -62.404294 0.0023 BFGS: 29 15:34:28 -62.404294 0.0011 BFGS: 30 15:34:28 -62.404294 0.0003 BFGS: 31 15:34:28 -62.404294 0.0000 BFGS: 32 15:34:28 -62.404294 0.0000 BFGS: 33 15:34:28 -62.404294 0.0000 BFGS: 34 15:34:28 -62.404294 0.0000 Minimization converged after 34 steps. Maximum force component: 1.2647627607357105e-10 eV/Angstrom Maximum stress component: 1.0468282939942673e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pd', 'Pd', 'Pd', 'Pd', 'Ti', 'Ti'] basis = [[3.21786857e-01 1.27893757e-35 0.00000000e+00] [6.78213143e-01 3.87921784e-33 6.74018161e-17] [8.21786857e-01 5.00000000e-01 5.00000000e-01] [1.78213143e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[9.067414092025626, -5.341503933034644e-32, -5.176138306773293e-15], [0.0, 2.995485857151142, 2.3438319464108162e-17], [0.0, 2.55102375251992e-17, 3.689531418974716]]) forces = [[ 1.26476276e-10 -7.45056440e-43 -7.21990516e-26] [-1.26476276e-10 7.45056440e-43 7.21990516e-26] [ 1.26476276e-10 -7.45056440e-43 -7.21990516e-26] [-1.26476276e-10 -3.69222138e-32 7.21990516e-26] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-6.21708264e-11 -3.57202483e-11 -1.04682829e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -10.400715657291459 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0