element(s): ['Al', 'Nb'] AFLOW prototype label: A3B_tI8_139_ad_b Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8598', '2.2368776'] model name: EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Nb'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.25] [0. 0. 0.5 ]] spacegroup = 139 cell = [[3.8598, 0, 0], [0, 3.8598, 0], [0, 0, 8.6339]] ========================================= Step Time Energy fmax BFGS: 0 15:27:57 -39.277936 1.163813 BFGS: 1 15:27:57 -39.308481 1.120022 BFGS: 2 15:27:57 -39.389685 0.986889 BFGS: 3 15:27:57 -39.455753 0.851795 BFGS: 4 15:27:57 -39.507289 0.714715 BFGS: 5 15:27:57 -41.893331 0.690329 BFGS: 6 15:27:57 -41.935387 0.556163 BFGS: 7 15:27:57 -41.964873 0.418441 BFGS: 8 15:27:57 -41.982216 0.279121 BFGS: 9 15:27:57 -41.988723 0.165817 BFGS: 10 15:27:58 -41.990021 0.175321 BFGS: 11 15:27:58 -41.999359 0.197251 BFGS: 12 15:27:58 -42.009134 0.204518 BFGS: 13 15:27:58 -42.019185 0.201555 BFGS: 14 15:27:58 -42.029338 0.190511 BFGS: 15 15:27:58 -42.039322 0.173579 BFGS: 16 15:27:58 -42.048794 0.152877 BFGS: 17 15:27:58 -42.057407 0.131313 BFGS: 18 15:27:58 -42.075367 54.601029 BFGS: 19 15:27:58 -39.728418 0.247326 BFGS: 20 15:27:58 -39.731118 0.277322 BFGS: 21 15:27:58 -39.732791 0.318804 BFGS: 22 15:27:58 -39.732930 0.327794 BFGS: 23 15:27:58 -39.733118 0.334525 BFGS: 24 15:27:58 -39.733842 0.350018 BFGS: 25 15:27:58 -39.735464 0.369540 BFGS: 26 15:27:58 -39.739033 0.391483 BFGS: 27 15:27:58 -39.744211 0.406726 BFGS: 28 15:27:58 -39.750835 0.406769 BFGS: 29 15:27:58 -39.759375 0.394773 BFGS: 30 15:27:58 -39.769950 0.371703 BFGS: 31 15:27:58 -39.782106 0.339153 BFGS: 32 15:27:58 -39.794895 0.299640 BFGS: 33 15:27:58 -39.807091 0.256785 BFGS: 34 15:27:58 -39.817703 0.216476 BFGS: 35 15:27:58 -39.826368 0.182817 BFGS: 36 15:27:58 -39.833439 0.157910 BFGS: 37 15:27:58 -39.839548 0.141032 BFGS: 38 15:27:58 -39.843560 0.153644 BFGS: 39 15:27:58 -39.847341 0.135282 BFGS: 40 15:27:58 -39.850136 0.053831 BFGS: 41 15:27:58 -39.850517 0.009589 BFGS: 42 15:27:58 -39.850543 0.000699 BFGS: 43 15:27:58 -39.850544 0.000131 BFGS: 44 15:27:58 -39.850544 0.000009 BFGS: 45 15:27:58 -39.850544 0.000000 BFGS: 46 15:27:58 -39.850544 0.000000 Minimization converged after 46 steps. Maximum force component: 2.708776208961909e-31 eV/Angstrom Maximum stress component: 2.153608181681863e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Nb', 'Nb'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 2.87637449e-17 2.50000000e-01] [8.17255435e-35 5.00000000e-01 7.50000000e-01] [5.00000000e-01 8.62912346e-17 7.50000000e-01] [6.56691428e-49 5.75274897e-17 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.12864318e-33]] cellpar = Cell([[4.167329719469305, -1.7351938657581584e-36, -2.095498113909321e-32], [4.543169508426308e-36, 4.167329719469305, 5.134932999822696e-17], [5.1465097142626984e-33, -3.6426821356511854e-16, 6.894495196209216]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.52094437e-65 -5.13663046e-32 -1.27471822e-31] [-5.13663046e-32 5.13663046e-32 -4.24906072e-32] [-5.13663046e-32 5.13663046e-32 2.70877621e-31] [ 2.02173071e-64 -2.56831523e-32 2.70877621e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-2.15360818e-11 -2.15360818e-11 4.46395180e-12 6.09749435e-27 2.51964719e-44 7.42382331e-60] energy per atom = -4.9813179709298 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0