element(s): ['Sm'] AFLOW prototype label: A_oC8_63_ac Parameter names: ['a', 'b/a', 'c/a', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8076', '1.743618', '3.3260584', '0.66615593'] model name: EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Sm', 'Sm'] representative atom coordinates = [[0. 0. 0. ] [0. 0.66615593 0.25 ]] spacegroup = 63 cell = [[3.8076, 0, 0], [0, 6.639, 0], [0, 0, 12.6643]] ========================================= Step Time Energy fmax BFGS: 0 09:41:54 -38.423215 0.995986 BFGS: 1 09:41:54 -38.454261 0.931976 BFGS: 2 09:41:54 -38.549800 0.715793 BFGS: 3 09:41:54 -38.625278 0.527605 BFGS: 4 09:41:54 -38.682740 0.470441 BFGS: 5 09:41:54 -38.724107 0.417559 BFGS: 6 09:41:54 -38.750899 0.364273 BFGS: 7 09:41:55 -38.764105 0.302968 BFGS: 8 09:41:55 -38.766816 0.274090 BFGS: 9 09:41:55 -38.770720 0.237019 BFGS: 10 09:41:55 -38.778686 0.215988 BFGS: 11 09:41:55 -38.787775 0.209941 BFGS: 12 09:41:55 -38.797751 0.163027 BFGS: 13 09:41:55 -38.805072 0.053915 BFGS: 14 09:41:55 -38.805748 0.021760 BFGS: 15 09:41:55 -38.805833 0.017531 BFGS: 16 09:41:55 -38.805855 0.018427 BFGS: 17 09:41:55 -38.806048 0.024955 BFGS: 18 09:41:55 -38.806792 0.054298 BFGS: 19 09:41:55 -38.808834 0.137278 BFGS: 20 09:41:55 -38.810074 0.216964 BFGS: 21 09:41:55 -38.813820 0.161368 BFGS: 22 09:41:55 -38.830226 0.182075 BFGS: 23 09:41:55 -38.864206 0.156463 BFGS: 24 09:41:55 -38.914775 0.217952 BFGS: 25 09:41:55 -38.969899 0.233566 BFGS: 26 09:41:55 -39.032455 0.252130 BFGS: 27 09:41:55 -39.098595 0.256644 BFGS: 28 09:41:55 -39.152758 0.212061 BFGS: 29 09:41:55 -39.203365 0.195647 BFGS: 30 09:41:55 -39.228877 0.140612 BFGS: 31 09:41:55 -39.252439 0.105289 BFGS: 32 09:41:55 -39.257153 0.083938 BFGS: 33 09:41:55 -39.257458 0.063569 BFGS: 34 09:41:55 -39.257715 0.065670 BFGS: 35 09:41:55 -39.258401 0.050872 BFGS: 36 09:41:55 -39.258782 0.025691 BFGS: 37 09:41:55 -39.258903 0.006928 BFGS: 38 09:41:55 -39.258911 0.001988 BFGS: 39 09:41:55 -39.258912 0.001061 BFGS: 40 09:41:55 -39.258912 0.000015 BFGS: 41 09:41:55 -39.258912 0.000001 BFGS: 42 09:41:55 -39.258912 0.000000 Minimization converged after 42 steps. Maximum force component: 1.8729937603540614e-09 eV/Angstrom Maximum stress component: 8.200346506596706e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Sm', 'Sm', 'Sm', 'Sm', 'Sm', 'Sm', 'Sm', 'Sm'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.42764723e-01 2.50000000e-01] [8.46355933e-37 2.57235277e-01 7.50000000e-01] [5.00000000e-01 2.42764723e-01 2.50000000e-01] [5.00000000e-01 7.57235277e-01 7.50000000e-01]] cellpar = Cell([[3.46141769809976, -1.1898023629775115e-36, 0.0], [-3.68295425893174e-36, 6.8691621212078475, 0.0], [0.0, 0.0, 11.80568607013368]]) 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] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.13326336e-32 1.87299376e-09 0.00000000e+00] [ 1.06663168e-32 -1.87299376e-09 0.00000000e+00] [-2.13326336e-32 1.87299376e-09 0.00000000e+00] [ 2.13326336e-32 -1.87299376e-09 0.00000000e+00]] stress = [-3.16680697e-11 -8.20034651e-11 -1.72990150e-11 0.00000000e+00 0.00000000e+00 1.56171630e-46] energy per atom = -4.907364055179563 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0