element(s): ['Cr', 'Fe'] 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: ['4.2585', '1.7126923'] model name: EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.25] [0. 0. 0.5 ]] spacegroup = 139 cell = [[4.2585, 0, 0], [0, 4.2585, 0], [0, 0, 7.2935]] ========================================= Step Time Energy fmax BFGS: 0 16:55:33 -28.093878 1.883819 BFGS: 1 16:55:33 -28.194181 1.912729 BFGS: 2 16:55:33 -28.377741 1.964979 BFGS: 3 16:55:33 -28.559372 2.015078 BFGS: 4 16:55:33 -28.759314 2.056271 BFGS: 5 16:55:33 -28.972910 2.081679 BFGS: 6 16:55:33 -29.169573 2.091736 BFGS: 7 16:55:33 -29.358858 2.091011 BFGS: 8 16:55:33 -29.546396 2.080533 BFGS: 9 16:55:33 -29.736539 2.059483 BFGS: 10 16:55:33 -29.934115 2.025309 BFGS: 11 16:55:33 -30.130658 1.976765 BFGS: 12 16:55:33 -30.302785 1.919085 BFGS: 13 16:55:33 -30.451599 1.852295 BFGS: 14 16:55:33 -30.585995 1.763245 BFGS: 15 16:55:33 -30.717057 1.646858 BFGS: 16 16:55:33 -30.847125 1.501253 BFGS: 17 16:55:33 -30.973884 1.322270 BFGS: 18 16:55:33 -31.095392 1.103655 BFGS: 19 16:55:33 -31.210242 0.833576 BFGS: 20 16:55:33 -31.317365 0.681909 BFGS: 21 16:55:33 -31.391182 0.572355 BFGS: 22 16:55:33 -31.442320 0.432632 BFGS: 23 16:55:33 -31.481565 0.452760 BFGS: 24 16:55:33 -31.506903 0.801159 BFGS: 25 16:55:33 -31.517251 1.141029 BFGS: 26 16:55:33 -31.523163 1.125166 BFGS: 27 16:55:33 -31.576059 1.049254 BFGS: 28 16:55:33 -31.628765 0.967581 BFGS: 29 16:55:33 -31.680629 0.880051 BFGS: 30 16:55:33 -31.730668 0.786801 BFGS: 31 16:55:33 -31.777903 0.688108 BFGS: 32 16:55:33 -31.821390 0.584351 BFGS: 33 16:55:33 -31.860233 0.476948 BFGS: 34 16:55:33 -31.893721 0.371237 BFGS: 35 16:55:33 -31.921393 0.271245 BFGS: 36 16:55:33 -31.942893 0.178137 BFGS: 37 16:55:33 -31.957878 0.120714 BFGS: 38 16:55:33 -31.965967 0.063609 BFGS: 39 16:55:33 -31.967277 0.026240 BFGS: 40 16:55:33 -31.967295 0.021522 BFGS: 41 16:55:33 -31.967297 0.021086 BFGS: 42 16:55:33 -31.967344 0.001697 BFGS: 43 16:55:33 -31.967344 0.000173 BFGS: 44 16:55:33 -31.967344 0.000004 BFGS: 45 16:55:33 -31.967344 0.000000 BFGS: 46 16:55:33 -31.967344 0.000000 Minimization converged after 46 steps. Maximum force component: 3.684400520397605e-30 eV/Angstrom Maximum stress component: 1.0427562790893843e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe'] 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 0.00000000e+00 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [1.16389577e-48 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.52726308824425, 1.6263029269358417e-36, 1.4026986834557338e-32], [2.51441920765062e-36, 3.5272630882442493, 6.016402234395963e-17], [-1.7529997472344278e-32, 7.378356608778092e-17, 6.99214226887594]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.17384371e-32 -3.63781067e-48 -3.44739230e-31] [ 1.72859121e-63 -7.27562134e-48 -6.89478460e-31] [-9.11561771e-64 3.83675344e-48 3.63592157e-31] [ 9.23715927e-63 -3.88791015e-47 -3.68440052e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-1.12960516e-12 -1.12960516e-12 -1.04275628e-11 -3.36886258e-27 1.93661841e-33 6.37418159e-49] energy per atom = -3.995918008004425 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0