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 15:23:21 -30.137584 2.839467 BFGS: 1 15:23:21 -30.465562 2.817158 BFGS: 2 15:23:21 -30.862074 2.752511 BFGS: 3 15:23:21 -31.245951 2.642533 BFGS: 4 15:23:21 -31.612574 2.491279 BFGS: 5 15:23:21 -31.957836 2.310120 BFGS: 6 15:23:21 -32.278617 2.113945 BFGS: 7 15:23:21 -32.572908 1.916523 BFGS: 8 15:23:21 -32.839632 1.726834 BFGS: 9 15:23:21 -33.078294 1.547550 BFGS: 10 15:23:21 -33.288603 1.375847 BFGS: 11 15:23:21 -33.470183 1.205846 BFGS: 12 15:23:21 -33.622445 1.031341 BFGS: 13 15:23:21 -33.744621 0.847862 BFGS: 14 15:23:21 -33.835959 0.653533 BFGS: 15 15:23:21 -33.896090 0.449071 BFGS: 16 15:23:21 -33.925839 0.277626 BFGS: 17 15:23:21 -33.932092 0.414058 BFGS: 18 15:23:21 -33.936644 0.464293 BFGS: 19 15:23:21 -33.957249 0.600189 BFGS: 20 15:23:21 -33.981063 0.702645 BFGS: 21 15:23:21 -34.006590 0.774801 BFGS: 22 15:23:21 -34.031558 0.820152 BFGS: 23 15:23:21 -34.056253 0.845866 BFGS: 24 15:23:21 -34.080717 0.855418 BFGS: 25 15:23:21 -34.104920 0.850732 BFGS: 26 15:23:21 -34.128802 0.832949 BFGS: 27 15:23:21 -34.152270 0.802796 BFGS: 28 15:23:21 -34.175197 0.760819 BFGS: 29 15:23:21 -34.197405 0.707435 BFGS: 30 15:23:21 -34.218644 0.643027 BFGS: 31 15:23:21 -34.238591 0.567944 BFGS: 32 15:23:21 -34.256825 0.482531 BFGS: 33 15:23:21 -34.272823 0.387060 BFGS: 34 15:23:21 -34.285953 0.281557 BFGS: 35 15:23:21 -34.295441 0.165419 BFGS: 36 15:23:21 -34.300242 0.043545 BFGS: 37 15:23:21 -34.300580 0.012016 BFGS: 38 15:23:21 -34.300619 0.003086 BFGS: 39 15:23:21 -34.300628 0.000703 BFGS: 40 15:23:21 -34.300628 0.000076 BFGS: 41 15:23:21 -34.300628 0.000002 BFGS: 42 15:23:21 -34.300628 0.000000 BFGS: 43 15:23:21 -34.300628 0.000000 Minimization converged after 43 steps. Maximum force component: 1.5593608372030093e-30 eV/Angstrom Maximum stress component: 4.4379591225974915e-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] [1.14133728e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 3.44893213e-33 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 8.62233031e-33 7.50000000e-01] [1.14872516e-48 8.62233031e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.28158039e-34]] cellpar = Cell([[3.5738458155602717, -4.279270156316101e-36, 2.120700169952724e-32], [-2.428864851601141e-36, 3.5738458155602744, -4.5059338321660005e-17], [-1.7513594339009584e-32, -7.31607943828029e-17, 7.441787110598735]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.10127627e-32 -5.50638134e-33 1.55936084e-30] [-1.10127627e-32 8.25957201e-33 5.50362648e-31] [-1.10127627e-32 1.65191440e-32 1.60522439e-31] [-1.10127627e-32 -8.25957201e-33 -6.54272263e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-1.11257720e-11 -1.11257720e-11 -4.43795912e-11 -1.44058955e-26 2.02761485e-34 7.12380557e-50] 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