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_ZhouFosterSills_2018_FeNiCr__MO_036303866285_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 16:55:28 -30.137584 2.839467 BFGS: 1 16:55:28 -30.465562 2.817158 BFGS: 2 16:55:28 -30.862074 2.752511 BFGS: 3 16:55:29 -31.245951 2.642533 BFGS: 4 16:55:29 -31.612574 2.491279 BFGS: 5 16:55:29 -31.957836 2.310120 BFGS: 6 16:55:29 -32.278617 2.113945 BFGS: 7 16:55:29 -32.572908 1.916523 BFGS: 8 16:55:29 -32.839632 1.726834 BFGS: 9 16:55:29 -33.078294 1.547550 BFGS: 10 16:55:29 -33.288603 1.375847 BFGS: 11 16:55:29 -33.470183 1.205846 BFGS: 12 16:55:29 -33.622445 1.031341 BFGS: 13 16:55:29 -33.744621 0.847862 BFGS: 14 16:55:29 -33.835959 0.653533 BFGS: 15 16:55:29 -33.896090 0.449071 BFGS: 16 16:55:29 -33.925839 0.277626 BFGS: 17 16:55:29 -33.932092 0.414058 BFGS: 18 16:55:29 -33.936644 0.464293 BFGS: 19 16:55:29 -33.957249 0.600189 BFGS: 20 16:55:29 -33.981063 0.702645 BFGS: 21 16:55:29 -34.006590 0.774801 BFGS: 22 16:55:29 -34.031558 0.820152 BFGS: 23 16:55:29 -34.056253 0.845866 BFGS: 24 16:55:29 -34.080717 0.855418 BFGS: 25 16:55:29 -34.104920 0.850732 BFGS: 26 16:55:29 -34.128802 0.832949 BFGS: 27 16:55:29 -34.152270 0.802796 BFGS: 28 16:55:29 -34.175197 0.760819 BFGS: 29 16:55:29 -34.197405 0.707435 BFGS: 30 16:55:29 -34.218644 0.643027 BFGS: 31 16:55:29 -34.238591 0.567944 BFGS: 32 16:55:29 -34.256825 0.482531 BFGS: 33 16:55:29 -34.272823 0.387060 BFGS: 34 16:55:29 -34.285953 0.281557 BFGS: 35 16:55:29 -34.295441 0.165419 BFGS: 36 16:55:29 -34.300242 0.043545 BFGS: 37 16:55:29 -34.300580 0.012016 BFGS: 38 16:55:29 -34.300619 0.003086 BFGS: 39 16:55:29 -34.300628 0.000703 BFGS: 40 16:55:30 -34.300628 0.000076 BFGS: 41 16:55:30 -34.300628 0.000002 BFGS: 42 16:55:30 -34.300628 0.000000 BFGS: 43 16:55:30 -34.300628 0.000000 Minimization converged after 43 steps. Maximum force component: 7.338168645661223e-31 eV/Angstrom Maximum stress component: 4.4379428867051e-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] [2.31106930e-33 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 4.13871855e-32 7.50000000e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.65631608e-33]] cellpar = Cell([[3.573845815560269, 5.2813580707704364e-36, -5.841073538606297e-32], [4.4117409184944765e-36, 3.5738458155602757, -1.888017070278675e-16], [-9.787186446737464e-33, -3.199755493671451e-16, 7.441787110598738]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.75319067e-33 4.40510507e-32 -1.83454216e-31] [ 1.10127627e-32 -2.20255254e-32 -7.33816865e-31] [-5.50638134e-33 -2.20255254e-32 5.73294425e-32] [ 1.10127627e-32 4.40510507e-32 3.21044878e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-1.11259758e-11 -1.11259758e-11 -4.43794289e-11 2.86840476e-26 -2.31727411e-34 1.56478558e-49] energy per atom = -4.287578497519123 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0