element(s): ['Al', 'Ni'] AFLOW prototype label: A3B5_oC16_65_ah_bej Parameter names: ['a', 'b/a', 'c/a', 'x4', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4432', '0.87731083', '0.50173313', '0.71933153', '0.77797272'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni', 'Ni', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.71933153 0. 0.5 ] [0.5 0. 0. ] [0.25 0.25 0. ] [0. 0.77797272 0.5 ]] spacegroup = 65 cell = [[7.4432, 0, 0], [0, 6.53, 0], [0, 0, 3.7345]] ========================================= Step Time Energy fmax BFGS: 0 15:52:10 -63.464064 1.419302 BFGS: 1 15:52:10 -63.575969 1.381767 BFGS: 2 15:52:10 -63.828055 1.291798 BFGS: 3 15:52:10 -64.051827 1.205246 BFGS: 4 15:52:10 -64.250938 1.121325 BFGS: 5 15:52:11 -64.428184 1.039313 BFGS: 6 15:52:11 -64.585739 0.958669 BFGS: 7 15:52:12 -64.725304 0.879081 BFGS: 8 15:52:12 -64.848229 0.800434 BFGS: 9 15:52:12 -64.955600 0.722763 BFGS: 10 15:52:12 -65.048299 0.646192 BFGS: 11 15:52:13 -65.127043 0.570914 BFGS: 12 15:52:13 -65.192424 0.497200 BFGS: 13 15:52:14 -65.244955 0.425443 BFGS: 14 15:52:14 -65.285139 0.356173 BFGS: 15 15:52:14 -65.313561 0.290014 BFGS: 16 15:52:15 -65.331199 0.232477 BFGS: 17 15:52:15 -65.339890 0.181242 BFGS: 18 15:52:16 -65.342011 0.159986 BFGS: 19 15:52:16 -65.343580 0.147066 BFGS: 20 15:52:16 -65.347043 0.123499 BFGS: 21 15:52:17 -65.351882 0.101011 BFGS: 22 15:52:17 -65.358252 0.104724 BFGS: 23 15:52:17 -65.365939 0.128032 BFGS: 24 15:52:18 -65.373529 0.145854 BFGS: 25 15:52:18 -65.376124 0.142223 BFGS: 26 15:52:18 -65.377372 0.133202 BFGS: 27 15:52:19 -65.379639 0.116960 BFGS: 28 15:52:19 -65.382929 0.104159 BFGS: 29 15:52:20 -65.389244 0.152599 BFGS: 30 15:52:20 -65.395076 0.196439 BFGS: 31 15:52:20 -65.400612 0.222389 BFGS: 32 15:52:21 -65.406245 0.239668 BFGS: 33 15:52:21 -65.412064 0.251848 BFGS: 34 15:52:21 -65.418087 0.260584 BFGS: 35 15:52:22 -65.424303 0.266738 BFGS: 36 15:52:22 -65.430693 0.270810 BFGS: 37 15:52:23 -65.437231 0.273121 BFGS: 38 15:52:23 -65.443887 0.273890 BFGS: 39 15:52:23 -65.450632 0.273280 BFGS: 40 15:52:24 -65.457432 0.271418 BFGS: 41 15:52:24 -65.464259 0.268403 BFGS: 42 15:52:24 -65.471078 0.264318 BFGS: 43 15:52:24 -65.477859 0.259226 BFGS: 44 15:52:25 -65.484569 0.253181 BFGS: 45 15:52:25 -65.491178 0.246227 BFGS: 46 15:52:25 -65.497655 0.238401 BFGS: 47 15:52:26 -65.503972 0.229717 BFGS: 48 15:52:26 -65.510098 0.220175 BFGS: 49 15:52:26 -65.516000 0.209756 BFGS: 50 15:52:27 -65.521649 0.198436 BFGS: 51 15:52:27 -65.527012 0.186181 BFGS: 52 15:52:27 -65.532061 0.172946 BFGS: 53 15:52:27 -65.536760 0.158650 BFGS: 54 15:52:28 -65.541072 0.143165 BFGS: 55 15:52:28 -65.544955 0.126337 BFGS: 56 15:52:28 -65.548362 0.107951 BFGS: 57 15:52:29 -65.551234 0.087669 BFGS: 58 15:52:29 -65.553497 0.067814 BFGS: 59 15:52:30 -65.555044 0.044153 BFGS: 60 15:52:30 -65.555662 0.019930 BFGS: 61 15:52:30 -65.555750 0.019050 BFGS: 62 15:52:31 -65.555935 0.016826 BFGS: 63 15:52:31 -65.555947 0.016436 BFGS: 64 15:52:32 -65.555968 0.015301 BFGS: 65 15:52:32 -65.555991 0.014179 BFGS: 66 15:52:32 -65.556061 0.015986 BFGS: 67 15:52:32 -65.556206 0.018238 BFGS: 68 15:52:32 -65.556519 0.019561 BFGS: 69 15:52:33 -65.556985 0.016824 BFGS: 70 15:52:33 -65.557400 0.009693 BFGS: 71 15:52:33 -65.557553 0.003001 BFGS: 72 15:52:34 -65.557569 0.000464 BFGS: 73 15:52:34 -65.557569 0.000040 BFGS: 74 15:52:34 -65.557569 0.000007 BFGS: 75 15:52:35 -65.557569 0.000001 BFGS: 76 15:52:35 -65.557569 0.000000 BFGS: 77 15:52:35 -65.557569 0.000000 Minimization converged after 77 steps. Maximum force component: 8.035187255204435e-09 eV/Angstrom Maximum stress component: 6.643520587125149e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [7.47767770e-01 1.64414925e-35 5.00000000e-01] [2.52232230e-01 3.28315572e-35 5.00000000e-01] [2.47767770e-01 5.00000000e-01 5.00000000e-01] [7.52232230e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [2.24390391e-53 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 6.63883107e-37] [7.50000000e-01 7.50000000e-01 2.06791442e-37] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 7.38277951e-01 5.00000000e-01] [2.71833069e-38 2.61722049e-01 5.00000000e-01] [5.00000000e-01 2.38277951e-01 5.00000000e-01] [5.00000000e-01 7.61722049e-01 5.00000000e-01]] cellpar = Cell([[7.444516385512443, -2.2783699596223735e-37, 0.0], [-3.914542647886348e-37, 7.613182491867958, 0.0], [0.0, 0.0, 3.675773047569536]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-8.03518726e-09 2.45914285e-46 0.00000000e+00] [ 8.03518726e-09 -2.45914285e-46 0.00000000e+00] [-8.03518726e-09 2.45914285e-46 0.00000000e+00] [ 8.03518726e-09 -2.45914285e-46 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.10112899e-30 -9.38397193e-32 0.00000000e+00] [-1.20626158e-68 2.34599298e-31 0.00000000e+00] [-7.34085992e-31 3.75358877e-31 0.00000000e+00] [ 1.51405236e-30 -3.98818807e-31 0.00000000e+00] [ 1.00040521e-46 -1.94563405e-09 0.00000000e+00] [-1.00040521e-46 1.94563405e-09 0.00000000e+00] [ 1.00040521e-46 -1.94563405e-09 0.00000000e+00] [-1.00040521e-46 1.94563405e-09 0.00000000e+00]] stress = [-3.24695885e-10 -6.64352059e-10 -6.51655398e-10 0.00000000e+00 0.00000000e+00 -2.17479201e-34] energy per atom = -4.097348079658133 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0