element(s): ['Al', 'Ni'] AFLOW prototype label: A4B3_cI112_230_af_g Parameter names: ['a', 'x2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.3441', '0.74197065', '0.3690198'] model name: MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.74197065 0. 0.25 ] [0.125 0.3690198 0.8809802 ]] spacegroup = 230 cell = [[11.3441, 0, 0], [0, 11.3441, 0], [0, 0, 11.3441]] ========================================= Step Time Energy fmax BFGS: 0 16:45:52 -480.758921 0.939540 BFGS: 1 16:45:52 -481.525379 0.797639 BFGS: 2 16:45:53 -483.725394 0.531220 BFGS: 3 16:45:53 -484.704533 0.410525 BFGS: 4 16:45:53 -484.878903 0.314127 BFGS: 5 16:45:53 -485.155350 0.288335 BFGS: 6 16:45:53 -485.168552 0.280475 BFGS: 7 16:45:53 -485.174417 0.275148 BFGS: 8 16:45:53 -485.186011 0.265436 BFGS: 9 16:45:53 -485.212496 0.245235 BFGS: 10 16:45:53 -485.239484 0.227578 BFGS: 11 16:45:54 -485.268066 0.211206 BFGS: 12 16:45:54 -485.297661 0.195636 BFGS: 13 16:45:54 -485.327585 0.180638 BFGS: 14 16:45:54 -485.357204 0.166080 BFGS: 15 16:45:54 -485.385960 0.151875 BFGS: 16 16:45:55 -485.413383 0.137959 BFGS: 17 16:45:55 -485.439096 0.126831 BFGS: 18 16:45:55 -485.462806 0.115933 BFGS: 19 16:45:55 -485.484294 0.104185 BFGS: 20 16:45:55 -485.503400 0.091806 BFGS: 21 16:45:55 -485.520008 0.078955 BFGS: 22 16:45:56 -485.534036 0.065743 BFGS: 23 16:45:56 -485.545426 0.052245 BFGS: 24 16:45:57 -485.554136 0.038506 BFGS: 25 16:45:57 -485.560134 0.024541 BFGS: 26 16:45:58 -485.563390 0.010318 BFGS: 27 16:45:58 -485.564022 0.000503 BFGS: 28 16:45:59 -485.564022 0.000313 BFGS: 29 16:45:59 -485.564022 0.000007 BFGS: 30 16:45:59 -485.564022 0.000001 BFGS: 31 16:46:00 -485.564022 0.000000 BFGS: 32 16:46:00 -485.564022 0.000000 Minimization converged after 32 steps. Maximum force component: 3.085466153674141e-10 eV/Angstrom Maximum stress component: 5.4248503659673077e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [7.52395908e-01 5.95062981e-33 2.50000000e-01] [7.47604092e-01 0.00000000e+00 7.50000000e-01] [2.47604092e-01 5.00000000e-01 2.50000000e-01] [2.52395908e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 7.52395908e-01 1.44623434e-32] [7.50000000e-01 7.47604092e-01 3.34118401e-33] [2.50000000e-01 2.47604092e-01 5.00000000e-01] [7.50000000e-01 2.52395908e-01 5.00000000e-01] [7.83212903e-33 2.50000000e-01 7.52395908e-01] [0.00000000e+00 7.50000000e-01 7.47604092e-01] [5.00000000e-01 2.50000000e-01 2.47604092e-01] [5.00000000e-01 7.50000000e-01 2.52395908e-01] [7.50000000e-01 2.39590820e-03 8.50330280e-33] [7.50000000e-01 9.97604092e-01 5.00000000e-01] [2.50000000e-01 4.97604092e-01 0.00000000e+00] [2.50000000e-01 5.02395908e-01 5.00000000e-01] [5.02395908e-01 5.00000000e-01 2.50000000e-01] [4.97604092e-01 0.00000000e+00 2.50000000e-01] [9.97604092e-01 5.00000000e-01 7.50000000e-01] [2.39590820e-03 2.83022888e-33 7.50000000e-01] [8.98818852e-34 2.50000000e-01 4.97604092e-01] [5.00000000e-01 2.50000000e-01 5.02395908e-01] [3.20984411e-33 7.50000000e-01 2.39590820e-03] [5.00000000e-01 7.50000000e-01 9.97604092e-01] [2.47604092e-01 0.00000000e+00 7.50000000e-01] [2.52395908e-01 1.14723096e-32 2.50000000e-01] [7.52395908e-01 5.00000000e-01 7.50000000e-01] [7.47604092e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 2.47604092e-01 0.00000000e+00] [2.50000000e-01 2.52395908e-01 0.00000000e+00] [7.50000000e-01 7.52395908e-01 5.00000000e-01] [2.50000000e-01 7.47604092e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 2.47604092e-01] [7.57531196e-33 2.50000000e-01 2.52395908e-01] [5.00000000e-01 7.50000000e-01 7.52395908e-01] [5.00000000e-01 2.50000000e-01 7.47604092e-01] [7.50000000e-01 4.97604092e-01 5.00000000e-01] [7.50000000e-01 5.02395908e-01 0.00000000e+00] [2.50000000e-01 2.39590820e-03 5.00000000e-01] [2.50000000e-01 9.97604092e-01 0.00000000e+00] [9.97604092e-01 0.00000000e+00 2.50000000e-01] [2.39590820e-03 5.00000000e-01 2.50000000e-01] [5.02395908e-01 0.00000000e+00 7.50000000e-01] [4.97604092e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.39590820e-03] [0.00000000e+00 2.50000000e-01 9.97604092e-01] [5.00000000e-01 7.50000000e-01 4.97604092e-01] [0.00000000e+00 7.50000000e-01 5.02395908e-01] [1.25000000e-01 3.77173482e-01 8.72826518e-01] [3.75000000e-01 6.22826518e-01 3.72826518e-01] [8.75000000e-01 8.77173482e-01 6.27173482e-01] [6.25000000e-01 1.22826518e-01 1.27173482e-01] [8.72826518e-01 1.25000000e-01 3.77173482e-01] [3.72826518e-01 3.75000000e-01 6.22826518e-01] [6.27173482e-01 8.75000000e-01 8.77173482e-01] [1.27173482e-01 6.25000000e-01 1.22826518e-01] [3.77173482e-01 8.72826518e-01 1.25000000e-01] [6.22826518e-01 3.72826518e-01 3.75000000e-01] [8.77173482e-01 6.27173482e-01 8.75000000e-01] [1.22826518e-01 1.27173482e-01 6.25000000e-01] [1.27173482e-01 3.75000000e-01 3.77173482e-01] [3.72826518e-01 6.25000000e-01 8.77173482e-01] [6.27173482e-01 1.25000000e-01 6.22826518e-01] [8.72826518e-01 8.75000000e-01 1.22826518e-01] [8.75000000e-01 1.22826518e-01 8.72826518e-01] [1.25000000e-01 6.22826518e-01 6.27173482e-01] [6.25000000e-01 8.77173482e-01 3.72826518e-01] [3.75000000e-01 3.77173482e-01 1.27173482e-01] [6.22826518e-01 6.27173482e-01 1.25000000e-01] [1.22826518e-01 8.72826518e-01 8.75000000e-01] [3.77173482e-01 1.27173482e-01 3.75000000e-01] [8.77173482e-01 3.72826518e-01 6.25000000e-01] [8.75000000e-01 6.22826518e-01 1.27173482e-01] [6.25000000e-01 3.77173482e-01 6.27173482e-01] [1.25000000e-01 1.22826518e-01 3.72826518e-01] [3.75000000e-01 8.77173482e-01 8.72826518e-01] [1.27173482e-01 8.75000000e-01 6.22826518e-01] [6.27173482e-01 6.25000000e-01 3.77173482e-01] [3.72826518e-01 1.25000000e-01 1.22826518e-01] [8.72826518e-01 3.75000000e-01 8.77173482e-01] [6.22826518e-01 1.27173482e-01 8.75000000e-01] [3.77173482e-01 6.27173482e-01 6.25000000e-01] [1.22826518e-01 3.72826518e-01 1.25000000e-01] [8.77173482e-01 8.72826518e-01 3.75000000e-01] [3.75000000e-01 1.22826518e-01 6.27173482e-01] [1.25000000e-01 8.77173482e-01 1.27173482e-01] [6.25000000e-01 6.22826518e-01 8.72826518e-01] [8.75000000e-01 3.77173482e-01 3.72826518e-01] [6.27173482e-01 3.75000000e-01 1.22826518e-01] [1.27173482e-01 1.25000000e-01 8.77173482e-01] [8.72826518e-01 6.25000000e-01 6.22826518e-01] [3.72826518e-01 8.75000000e-01 3.77173482e-01] [1.22826518e-01 6.27173482e-01 3.75000000e-01] [8.77173482e-01 1.27173482e-01 1.25000000e-01] [6.22826518e-01 8.72826518e-01 6.25000000e-01] [3.77173482e-01 3.72826518e-01 8.75000000e-01]] cellpar = Cell([[11.449169921290814, 2.2535277054020988e-32, -1.060434878658191e-32], [6.896913382408765e-32, 11.449169921290814, 2.795244069609955e-19], [1.0087403180790731e-32, 2.795244069609521e-19, 11.449169921290814]]) forces = [[ 2.35203191e-32 6.11528298e-31 2.82243830e-31] [-4.70406383e-31 8.46731489e-31 4.23365744e-31] [ 8.01160871e-31 -5.88007978e-33 2.94003989e-31] [ 2.35203191e-31 6.93849415e-31 2.35203191e-31] [-9.40812765e-32 4.23365744e-31 -1.41121915e-31] [-7.05609574e-31 -2.35203191e-31 -2.35203191e-31] [ 1.41121915e-31 -1.88162553e-31 9.40812765e-32] [-1.88162553e-31 6.58568936e-31 3.29284468e-31] [ 4.70406383e-32 2.35203191e-32 1.17601596e-32] [-1.05841436e-31 -4.70406383e-31 3.29284468e-31] [ 4.70406383e-32 -2.35203191e-32 4.93926702e-31] [ 2.35203191e-32 -1.88162553e-31 -1.99922713e-31] [-1.23371970e-63 -2.11682872e-31 4.70406383e-32] [-3.99845425e-31 3.29284468e-31 2.58723510e-31] [ 2.35203191e-31 9.40812765e-32 6.23288457e-31] [-3.52804787e-31 -4.93926702e-31 5.64487659e-31] [ 3.08546615e-10 1.88162553e-31 -1.64642234e-31] [-3.08546615e-10 -4.46886064e-31 1.17601596e-31] [-3.08546615e-10 7.64410372e-31 -9.40812765e-32] [ 3.08546615e-10 3.58684867e-31 -2.35203191e-32] [ 2.35203191e-31 3.08546615e-10 8.09746256e-30] [-2.58723510e-31 -3.08546615e-10 -7.93282033e-30] [ 3.99845425e-31 -3.08546615e-10 -6.80972509e-30] [-3.76325106e-31 3.08546615e-10 7.16840996e-30] [-1.99922713e-31 7.55649522e-30 3.08546615e-10] [-1.11721516e-30 -7.53297490e-30 -3.08546615e-10] [ 3.29284468e-31 -7.81521873e-30 -3.08546615e-10] [ 2.35203191e-32 7.41537331e-30 3.08546615e-10] [ 1.85866687e-42 3.08546615e-10 7.39185299e-30] [-3.29284468e-31 -3.08546615e-10 -7.83577030e-30] [ 1.31713787e-30 -3.08546615e-10 -7.25073107e-30] [-5.64487659e-31 3.08546615e-10 7.59177570e-30] [ 3.08546615e-10 -3.43892791e-31 -5.64487659e-31] [-3.08546615e-10 7.05609574e-32 1.64642234e-31] [-3.08546615e-10 -6.07308956e-43 9.40812765e-32] [ 3.08546615e-10 -7.05609574e-32 3.76325106e-31] [ 3.35164548e-31 -8.09746256e-30 -3.08546615e-10] [ 2.71848014e-43 7.10960916e-30 3.08546615e-10] [-8.23211170e-32 7.58001554e-30 3.08546615e-10] [-2.71848014e-43 -7.83873905e-30 -3.08546615e-10] [-3.08546615e-10 -2.35203191e-31 -4.23365744e-31] [ 3.08546615e-10 -1.88162553e-31 4.70406383e-32] [ 3.08546615e-10 2.94003989e-31 4.70406383e-32] [-3.08546615e-10 2.70483670e-31 2.85779321e-43] [ 2.82243830e-31 -3.08546615e-10 -7.72113746e-30] [ 3.52804787e-31 3.08546615e-10 6.92144661e-30] [ 7.05609574e-32 3.08546615e-10 8.16802352e-30] [-1.85866687e-42 -3.08546615e-10 -7.32129203e-30] [-2.58723510e-31 -7.67409682e-30 -3.08546615e-10] [ 2.58723510e-31 7.53297490e-30 3.08546615e-10] [-9.40812765e-32 7.93282033e-30 3.08546615e-10] [ 6.58568936e-31 -7.34481235e-30 -3.08546615e-10] [-1.85866687e-42 -3.08546615e-10 -7.72113746e-30] [ 1.88162553e-31 3.08546615e-10 7.25073107e-30] [ 1.41121915e-31 3.08546615e-10 7.63881634e-30] [ 4.70406383e-32 -3.08546615e-10 -7.29777171e-30] [-3.08546615e-10 -1.88162553e-31 4.70406383e-31] [ 3.08546615e-10 -2.58723510e-31 1.41121915e-31] [ 3.08546615e-10 -3.29284468e-31 -1.88162553e-31] [-3.08546615e-10 1.58762154e-31 -3.76325106e-31] [-4.23365744e-31 7.67409682e-30 3.08546615e-10] [-1.76402394e-31 -7.62705618e-30 -3.08546615e-10] [ 1.88162553e-31 -7.86225937e-30 -3.08546615e-10] [-9.40812765e-32 7.34481235e-30 3.08546615e-10] [-1.64642234e-31 1.90525533e-10 -1.90525533e-10] [ 1.88162553e-31 -1.90525533e-10 -1.90525533e-10] [-9.40812765e-32 1.90525533e-10 1.90525533e-10] [-2.35203191e-31 -1.90525533e-10 1.90525533e-10] [-1.90525533e-10 4.69860375e-30 1.90525533e-10] [-1.90525533e-10 -4.68684359e-30 -1.90525533e-10] [ 1.90525533e-10 4.81620535e-30 1.90525533e-10] [ 1.90525533e-10 -4.60452248e-30 -1.90525533e-10] [ 1.90525533e-10 -1.90525533e-10 -4.58100216e-30] [-1.90525533e-10 -1.90525533e-10 -4.36931928e-30] [ 1.90525533e-10 1.90525533e-10 4.55748184e-30] [-1.90525533e-10 1.90525533e-10 4.48692088e-30] [ 1.90525533e-10 4.80444519e-30 1.90525533e-10] [-1.90525533e-10 4.69860375e-30 1.90525533e-10] [ 1.90525533e-10 -4.65156311e-30 -1.90525533e-10] [-1.90525533e-10 -4.83972567e-30 -1.90525533e-10] [-1.17601596e-31 -1.90525533e-10 -1.90525533e-10] [-3.29284468e-31 -1.90525533e-10 1.90525533e-10] [-2.35203191e-31 1.90525533e-10 -1.90525533e-10] [ 9.40812765e-32 1.90525533e-10 1.90525533e-10] [-1.90525533e-10 1.90525533e-10 4.32227865e-30] [-1.90525533e-10 -1.90525533e-10 -4.88676631e-30] [ 1.90525533e-10 1.90525533e-10 4.79268503e-30] [ 1.90525533e-10 -1.90525533e-10 -4.53690156e-30] [ 2.35203191e-31 -1.90525533e-10 1.90525533e-10] [ 7.05609574e-32 1.90525533e-10 1.90525533e-10] [ 2.35203191e-32 -1.90525533e-10 -1.90525533e-10] [-1.41121915e-31 1.90525533e-10 -1.90525533e-10] [ 1.90525533e-10 -4.51044120e-30 -1.90525533e-10] [ 1.90525533e-10 4.72212407e-30 1.90525533e-10] [-1.90525533e-10 -4.65156311e-30 -1.90525533e-10] [-1.90525533e-10 4.43988024e-30 1.90525533e-10] [-1.90525533e-10 1.90525533e-10 4.65156311e-30] [ 1.90525533e-10 1.90525533e-10 4.62804280e-30] [-1.90525533e-10 -1.90525533e-10 -4.79268503e-30] [ 1.90525533e-10 -1.90525533e-10 -4.62804280e-30] [ 4.70406383e-32 -1.90525533e-10 1.90525533e-10] [ 1.17601596e-32 1.90525533e-10 1.90525533e-10] [ 2.35203191e-32 -1.90525533e-10 -1.90525533e-10] [-1.41121915e-31 1.90525533e-10 -1.90525533e-10] [ 1.90525533e-10 -4.79268503e-30 -1.90525533e-10] [ 1.90525533e-10 4.74564439e-30 1.90525533e-10] [-1.90525533e-10 -4.65156311e-30 -1.90525533e-10] [-1.90525533e-10 4.43988024e-30 1.90525533e-10] [-1.90525533e-10 1.90525533e-10 4.55748184e-30] [ 1.90525533e-10 1.90525533e-10 4.65156311e-30] [-1.90525533e-10 -1.90525533e-10 -4.62804280e-30] [ 1.90525533e-10 -1.90525533e-10 -4.69860375e-30]] stress = [-5.42485037e-11 -5.42485037e-11 -5.42485037e-11 8.31951046e-29 6.26875358e-35 -1.96984077e-53] energy per atom = -4.335393054043904 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0