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 16:51:04 -38.423215 0.995986 BFGS: 1 16:51:04 -38.454261 0.931976 BFGS: 2 16:51:04 -38.549800 0.715793 BFGS: 3 16:51:04 -38.625278 0.527605 BFGS: 4 16:51:04 -38.682740 0.470441 BFGS: 5 16:51:04 -38.724107 0.417559 BFGS: 6 16:51:04 -38.750899 0.364273 BFGS: 7 16:51:05 -38.764105 0.302968 BFGS: 8 16:51:05 -38.766816 0.274090 BFGS: 9 16:51:05 -38.770720 0.237019 BFGS: 10 16:51:05 -38.778686 0.215988 BFGS: 11 16:51:05 -38.787775 0.209941 BFGS: 12 16:51:05 -38.797751 0.163027 BFGS: 13 16:51:05 -38.805072 0.053915 BFGS: 14 16:51:05 -38.805748 0.021760 BFGS: 15 16:51:05 -38.805833 0.017531 BFGS: 16 16:51:05 -38.805855 0.018427 BFGS: 17 16:51:05 -38.806048 0.024955 BFGS: 18 16:51:05 -38.806792 0.054298 BFGS: 19 16:51:05 -38.808834 0.137278 BFGS: 20 16:51:05 -38.810074 0.216964 BFGS: 21 16:51:05 -38.813820 0.161368 BFGS: 22 16:51:05 -38.830226 0.182075 BFGS: 23 16:51:05 -38.864206 0.156463 BFGS: 24 16:51:05 -38.914775 0.217952 BFGS: 25 16:51:05 -38.969899 0.233566 BFGS: 26 16:51:05 -39.032455 0.252130 BFGS: 27 16:51:05 -39.098595 0.256644 BFGS: 28 16:51:05 -39.152758 0.212061 BFGS: 29 16:51:05 -39.203365 0.195647 BFGS: 30 16:51:05 -39.228877 0.140612 BFGS: 31 16:51:05 -39.252439 0.105289 BFGS: 32 16:51:05 -39.257153 0.083938 BFGS: 33 16:51:05 -39.257458 0.063569 BFGS: 34 16:51:05 -39.257715 0.065670 BFGS: 35 16:51:05 -39.258401 0.050872 BFGS: 36 16:51:05 -39.258782 0.025691 BFGS: 37 16:51:05 -39.258903 0.006928 BFGS: 38 16:51:05 -39.258911 0.001988 BFGS: 39 16:51:06 -39.258912 0.001061 BFGS: 40 16:51:06 -39.258912 0.000015 BFGS: 41 16:51:06 -39.258912 0.000001 BFGS: 42 16:51:06 -39.258912 0.000000 Minimization converged after 42 steps. Maximum force component: 1.872993136387241e-09 eV/Angstrom Maximum stress component: 8.200341602230303e-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] [3.43244422e-36 7.42764723e-01 2.50000000e-01] [0.00000000e+00 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([[3.4614176980997606, -6.163927291315886e-36, 0.0], [-6.192475503741505e-35, 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] [ 6.66644799e-33 1.87299314e-09 -5.82065263e-31] [-7.99973759e-33 -1.87299314e-09 2.91032631e-31] [ 5.33315840e-33 1.87299314e-09 -5.82065263e-31] [-5.33315840e-33 -1.87299314e-09 -2.18274473e-31]] stress = [-3.16678605e-11 -8.20034160e-11 -1.72989612e-11 0.00000000e+00 0.00000000e+00 6.47996554e-35] energy per atom = -4.907364055179562 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0