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 03:17:53 -28.093878 1.8838 BFGS: 1 03:17:53 -28.194181 1.9127 BFGS: 2 03:17:53 -28.377741 1.9650 BFGS: 3 03:17:53 -28.559372 2.0151 BFGS: 4 03:17:53 -28.759314 2.0563 BFGS: 5 03:17:53 -28.972910 2.0817 BFGS: 6 03:17:53 -29.169573 2.0917 BFGS: 7 03:17:53 -29.358858 2.0910 BFGS: 8 03:17:53 -29.546396 2.0805 BFGS: 9 03:17:53 -29.736539 2.0595 BFGS: 10 03:17:53 -29.934115 2.0253 BFGS: 11 03:17:53 -30.130658 1.9768 BFGS: 12 03:17:53 -30.302785 1.9191 BFGS: 13 03:17:53 -30.451599 1.8523 BFGS: 14 03:17:53 -30.585995 1.7632 BFGS: 15 03:17:53 -30.717057 1.6469 BFGS: 16 03:17:53 -30.847125 1.5013 BFGS: 17 03:17:53 -30.973884 1.3223 BFGS: 18 03:17:53 -31.095392 1.1037 BFGS: 19 03:17:53 -31.210242 0.8336 BFGS: 20 03:17:53 -31.317365 0.6819 BFGS: 21 03:17:53 -31.391182 0.5724 BFGS: 22 03:17:53 -31.442320 0.4326 BFGS: 23 03:17:53 -31.481565 0.4528 BFGS: 24 03:17:53 -31.506903 0.8012 BFGS: 25 03:17:53 -31.517251 1.1410 BFGS: 26 03:17:53 -31.523163 1.1252 BFGS: 27 03:17:53 -31.576059 1.0493 BFGS: 28 03:17:53 -31.628765 0.9676 BFGS: 29 03:17:53 -31.680629 0.8801 BFGS: 30 03:17:53 -31.730668 0.7868 BFGS: 31 03:17:53 -31.777903 0.6881 BFGS: 32 03:17:53 -31.821390 0.5844 BFGS: 33 03:17:53 -31.860233 0.4769 BFGS: 34 03:17:53 -31.893721 0.3712 BFGS: 35 03:17:53 -31.921393 0.2712 BFGS: 36 03:17:53 -31.942893 0.1781 BFGS: 37 03:17:54 -31.957878 0.1207 BFGS: 38 03:17:54 -31.965967 0.0636 BFGS: 39 03:17:54 -31.967277 0.0262 BFGS: 40 03:17:54 -31.967295 0.0215 BFGS: 41 03:17:54 -31.967297 0.0211 BFGS: 42 03:17:54 -31.967344 0.0017 BFGS: 43 03:17:54 -31.967344 0.0002 BFGS: 44 03:17:54 -31.967344 0.0000 BFGS: 45 03:17:54 -31.967344 0.0000 BFGS: 46 03:17:54 -31.967344 0.0000 Minimization converged after 46 steps. Maximum force component: 2.585544224840424e-31 eV/Angstrom Maximum stress component: 1.0426151933842185e-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 6.23136833e-33 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 1.90148874e-32 7.50000000e-01] [0.00000000e+00 1.24627367e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.75442042e-33]] cellpar = Cell([[3.527263088244251, -3.690478279792385e-36, 6.68292275450726e-32], [-1.5854174006964118e-36, 3.527263088244253, 1.269084399089519e-17], [3.983579044586416e-34, 3.0300841965153795e-19, 6.992142268875938]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.47243140e-65 -1.35865232e-32 -2.58554422e-31] [-9.81539509e-66 -1.08692186e-32 -1.72369615e-31] [ 4.90525482e-66 1.08692186e-32 8.61848075e-32] [ 9.81661645e-66 8.15191392e-33 1.72369615e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-1.12706804e-12 -1.12706804e-12 -1.04261519e-11 -8.10445382e-27 -2.26995603e-45 -1.75087590e-60] energy per atom = -3.9959180080044243 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0