element(s): ['Nb', 'Ni'] AFLOW prototype label: AB3_oP8_59_a_be Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2324', '1.1960353', '1.0693933', '0.65026006', '0.68053441', '0.0005266381', '0.1579914'] model name: EAM_Dynamo_ZhangAshcraftMendelev_2016_NiNb__MO_047308317761_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Nb', 'Ni', 'Ni'] representative atom coordinates = [[0. 0. 0.65026006] [0. 0.5 0.68053441] [0. 0.75052664 0.1579914 ]] spacegroup = 59 cell = [[4.2324, 0, 0], [0, 5.0621, 0], [0, 0, 4.5261]] ========================================= Step Time Energy fmax BFGS: 0 09:14:45 -43.739175 0.3411 BFGS: 1 09:14:45 -43.745169 0.3004 BFGS: 2 09:14:45 -43.762356 0.1954 BFGS: 3 09:14:45 -43.764795 0.1693 BFGS: 4 09:14:45 -43.772682 0.1910 BFGS: 5 09:14:45 -43.776356 0.2175 BFGS: 6 09:14:45 -43.778880 0.2176 BFGS: 7 09:14:45 -43.781113 0.2011 BFGS: 8 09:14:45 -43.785080 0.1595 BFGS: 9 09:14:45 -43.790109 0.1675 BFGS: 10 09:14:45 -43.794074 0.1339 BFGS: 11 09:14:45 -43.795726 0.1025 BFGS: 12 09:14:45 -43.796542 0.0992 BFGS: 13 09:14:45 -43.797417 0.0870 BFGS: 14 09:14:45 -43.798389 0.0632 BFGS: 15 09:14:45 -43.798990 0.0404 BFGS: 16 09:14:45 -43.799227 0.0329 BFGS: 17 09:14:45 -43.799367 0.0340 BFGS: 18 09:14:45 -43.799565 0.0325 BFGS: 19 09:14:45 -43.799796 0.0288 BFGS: 20 09:14:45 -43.799988 0.0324 BFGS: 21 09:14:45 -43.800118 0.0260 BFGS: 22 09:14:45 -43.800220 0.0270 BFGS: 23 09:14:45 -43.800295 0.0199 BFGS: 24 09:14:45 -43.800326 0.0080 BFGS: 25 09:14:45 -43.800333 0.0043 BFGS: 26 09:14:45 -43.800335 0.0043 BFGS: 27 09:14:45 -43.800340 0.0038 BFGS: 28 09:14:45 -43.800345 0.0036 BFGS: 29 09:14:45 -43.800349 0.0024 BFGS: 30 09:14:45 -43.800351 0.0008 BFGS: 31 09:14:45 -43.800351 0.0001 BFGS: 32 09:14:45 -43.800351 0.0000 BFGS: 33 09:14:45 -43.800351 0.0000 BFGS: 34 09:14:45 -43.800351 0.0000 BFGS: 35 09:14:45 -43.800351 0.0000 BFGS: 36 09:14:45 -43.800351 0.0000 Minimization converged after 36 steps. Maximum force component: 2.721272369471612e-09 eV/Angstrom Maximum stress component: 2.1560896844651764e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Nb', 'Nb', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 6.68635439e-01] [5.00000000e-01 5.00000000e-01 3.31364561e-01] [0.00000000e+00 5.00000000e-01 6.88741444e-01] [5.00000000e-01 0.00000000e+00 3.11258556e-01] [0.00000000e+00 7.49170600e-01 1.70389593e-01] [5.01606527e-33 2.50829400e-01 1.70389593e-01] [5.00000000e-01 2.49170600e-01 8.29610407e-01] [5.00000000e-01 7.50829400e-01 8.29610407e-01]] cellpar = Cell([4.267035640496776, 5.210488642300768, 4.416669733592272]) forces = [[ 0.00000000e+00 0.00000000e+00 1.20559443e-09] [ 0.00000000e+00 0.00000000e+00 -1.20559443e-09] [ 0.00000000e+00 0.00000000e+00 2.46675704e-10] [ 0.00000000e+00 0.00000000e+00 -2.46675704e-10] [ 1.05190550e-31 -2.72127237e-09 -2.14117609e-09] [-1.05190550e-31 2.72127237e-09 -2.14117609e-09] [ 0.00000000e+00 -2.72127237e-09 2.14117609e-09] [ 0.00000000e+00 2.72127237e-09 2.14117609e-09]] stress = [2.15608968e-10 1.38704482e-10 5.60355672e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -5.475043860224384 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0