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 20:05:46 -480.758921 0.939540 BFGS: 1 20:05:46 -481.525379 0.797639 BFGS: 2 20:05:46 -483.725394 0.531220 BFGS: 3 20:05:46 -484.704533 0.410525 BFGS: 4 20:05:46 -484.878903 0.314127 BFGS: 5 20:05:46 -485.155350 0.288335 BFGS: 6 20:05:46 -485.168552 0.280475 BFGS: 7 20:05:46 -485.174417 0.275148 BFGS: 8 20:05:46 -485.186011 0.265436 BFGS: 9 20:05:46 -485.212496 0.245235 BFGS: 10 20:05:47 -485.239484 0.227578 BFGS: 11 20:05:47 -485.268066 0.211206 BFGS: 12 20:05:47 -485.297661 0.195636 BFGS: 13 20:05:47 -485.327585 0.180638 BFGS: 14 20:05:47 -485.357204 0.166080 BFGS: 15 20:05:47 -485.385960 0.151875 BFGS: 16 20:05:47 -485.413383 0.137959 BFGS: 17 20:05:47 -485.439096 0.126831 BFGS: 18 20:05:47 -485.462806 0.115933 BFGS: 19 20:05:47 -485.484294 0.104185 BFGS: 20 20:05:47 -485.503400 0.091806 BFGS: 21 20:05:47 -485.520008 0.078955 BFGS: 22 20:05:47 -485.534036 0.065743 BFGS: 23 20:05:47 -485.545426 0.052245 BFGS: 24 20:05:47 -485.554136 0.038506 BFGS: 25 20:05:47 -485.560134 0.024541 BFGS: 26 20:05:48 -485.563390 0.010318 BFGS: 27 20:05:48 -485.564022 0.000503 BFGS: 28 20:05:48 -485.564022 0.000313 BFGS: 29 20:05:48 -485.564022 0.000007 BFGS: 30 20:05:48 -485.564022 0.000001 BFGS: 31 20:05:48 -485.564022 0.000000 BFGS: 32 20:05:48 -485.564022 0.000000 Minimization converged after 32 steps. Maximum force component: 3.0855477377881145e-10 eV/Angstrom Maximum stress component: 5.4248461493607193e-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 2.82469725e-33] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.26250094e-33] [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 2.08166908e-34] [5.00000000e-01 0.00000000e+00 2.82469725e-33] [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 0.00000000e+00 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 0.00000000e+00] [7.50000000e-01 7.47604092e-01 3.43159994e-33] [2.50000000e-01 2.47604092e-01 5.00000000e-01] [7.50000000e-01 2.52395908e-01 5.00000000e-01] [0.00000000e+00 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 0.00000000e+00] [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 0.00000000e+00 7.50000000e-01] [0.00000000e+00 2.50000000e-01 4.97604092e-01] [5.00000000e-01 2.50000000e-01 5.02395908e-01] [0.00000000e+00 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 0.00000000e+00 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 9.83325805e-33] [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] [0.00000000e+00 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 7.77997536e-35] [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, -3.491126001871551e-32, -7.016537404415521e-35], [-2.619697551619483e-32, 11.449169921290814, -3.930390540060742e-19], [4.6328261926663947e-35, -3.9303905400607405e-19, 11.449169921290814]]) forces = [[ 1.17601596e-32 -8.07430062e-52 2.35203191e-32] [ 1.41121915e-31 4.70406383e-32 3.23404388e-32] [-5.58607579e-32 3.99845425e-31 1.29361755e-31] [-3.29284468e-31 -4.02785465e-31 1.41121915e-31] [-3.52804787e-31 9.40812765e-32 -1.17601596e-32] [-1.88162553e-31 -2.94003989e-32 -1.41121915e-31] [-3.52804787e-31 4.70406383e-32 -1.61486012e-51] [-2.94003989e-31 -2.35203191e-32 1.17601596e-31] [ 2.35203191e-32 -1.17601596e-32 -3.52804787e-32] [ 1.02901396e-31 -3.52804787e-32 -2.35203191e-32] [-2.26383072e-31 -1.64642234e-31 1.59497164e-31] [ 5.88007978e-32 2.11682872e-31 1.29361755e-31] [ 5.88007978e-32 4.70406383e-32 4.93926702e-31] [-1.99922713e-31 -2.58723510e-31 1.41121915e-31] [ 2.11682872e-31 -1.29361755e-31 1.29361755e-31] [ 7.05609574e-32 2.11682872e-31 -3.35164548e-31] [ 3.08554774e-10 -9.40812765e-32 -1.64642234e-31] [-3.08554774e-10 1.17601596e-31 1.35241835e-31] [-3.08554774e-10 2.23443032e-31 2.94003989e-31] [ 3.08554774e-10 -1.17601596e-31 4.85106582e-32] [-1.35241835e-31 3.08554774e-10 -1.07335122e-29] [ 1.64642234e-31 -3.08554774e-10 1.07099919e-29] [ 1.35241835e-31 -3.08554774e-10 1.08040732e-29] [-1.05841436e-31 3.08554774e-10 -1.05394696e-29] [-1.64642234e-31 -1.08599339e-29 3.08554774e-10] [-2.44023311e-31 1.07511525e-29 -3.08554774e-10] [ 2.35203191e-31 1.09099146e-29 -3.08554774e-10] [-2.35203191e-32 -1.05453497e-29 3.08554774e-10] [-5.88007978e-32 3.08554774e-10 -1.06394309e-29] [ 1.02901396e-31 -3.08554774e-10 1.06298758e-29] [ 9.40812765e-32 -3.08554774e-10 1.08040732e-29] [-7.06007677e-43 3.08554774e-10 -1.07026418e-29] [ 3.08554774e-10 -2.52843431e-31 1.52882074e-31] [-3.08554774e-10 -2.35203191e-32 1.29361755e-31] [-3.08554774e-10 3.52804787e-32 8.23211170e-32] [ 3.08554774e-10 -8.23211170e-32 -3.52804787e-32] [-4.11605585e-32 1.05335895e-29 -3.08554774e-10] [-2.11682872e-31 -1.04277481e-29 3.08554774e-10] [ 1.17601596e-32 -1.06827965e-29 3.08554774e-10] [-1.41121915e-31 1.06864716e-29 -3.08554774e-10] [-3.08554774e-10 1.35241835e-31 2.35203191e-32] [ 3.08554774e-10 -1.99922713e-31 -3.52804787e-32] [ 3.08554774e-10 1.99922713e-31 -6.76209175e-32] [-3.08554774e-10 -2.33733171e-31 1.64642234e-31] [-3.23404388e-32 -3.08554774e-10 1.05453497e-29] [-3.52804787e-32 3.08554774e-10 -1.06276708e-29] [-5.88007978e-33 3.08554774e-10 -1.02983863e-29] [ 5.58607579e-32 -3.08554774e-10 1.03571871e-29] [ 5.88007978e-32 1.05791601e-29 -3.08554774e-10] [ 1.24854522e-45 -1.05806301e-29 3.08554774e-10] [ 2.82243830e-31 -1.06453110e-29 3.08554774e-10] [-2.46963351e-31 1.08393536e-29 -3.08554774e-10] [-3.52804787e-32 -3.08554774e-10 1.06041505e-29] [ 1.17601596e-32 3.08554774e-10 -1.06629513e-29] [ 2.70483670e-31 3.08554774e-10 -1.05453497e-29] [ 4.70406383e-32 -3.08554774e-10 1.04277481e-29] [-3.08554774e-10 -9.40812765e-32 -4.70406383e-32] [ 3.08554774e-10 3.52804787e-32 1.82282473e-31] [ 3.08554774e-10 2.35203191e-32 1.05841436e-31] [-3.08554774e-10 2.49903391e-32 1.47001995e-31] [ 7.05609574e-32 -1.05923903e-29 3.08554774e-10] [-5.88007978e-32 1.03336668e-29 -3.08554774e-10] [-7.05609574e-32 1.06511911e-29 -3.08554774e-10] [ 4.70406383e-32 -1.04218680e-29 3.08554774e-10] [ 9.40812765e-32 1.90518792e-10 -1.90518792e-10] [ 2.82243830e-31 -1.90518792e-10 -1.90518792e-10] [ 1.64642234e-31 1.90518792e-10 1.90518792e-10] [-1.76402394e-31 -1.90518792e-10 1.90518792e-10] [-1.90518792e-10 -6.72849047e-30 1.90518792e-10] [-1.90518792e-10 6.56384824e-30 -1.90518792e-10] [ 1.90518792e-10 -6.42272633e-30 1.90518792e-10] [ 1.90518792e-10 6.54032792e-30 -1.90518792e-10] [ 1.90518792e-10 -1.90518792e-10 6.39920601e-30] [-1.90518792e-10 -1.90518792e-10 6.79905143e-30] [ 1.90518792e-10 1.90518792e-10 -6.82257175e-30] [-1.90518792e-10 1.90518792e-10 -6.54032792e-30] [ 1.90518792e-10 -6.44330660e-30 1.90518792e-10] [-1.90518792e-10 -6.57266836e-30 1.90518792e-10] [ 1.90518792e-10 6.63440920e-30 -1.90518792e-10] [-1.90518792e-10 6.58736856e-30 -1.90518792e-10] [-2.11682872e-31 -1.90518792e-10 -1.90518792e-10] [-2.02862753e-31 -1.90518792e-10 1.90518792e-10] [ 1.64642234e-31 1.90518792e-10 -1.90518792e-10] [-2.11682872e-31 1.90518792e-10 1.90518792e-10] [-1.90518792e-10 1.90518792e-10 -6.49328728e-30] [-1.90518792e-10 -1.90518792e-10 6.39920601e-30] [ 1.90518792e-10 1.90518792e-10 -6.28160441e-30] [ 1.90518792e-10 -1.90518792e-10 6.54032792e-30] [-5.88007978e-32 -1.90518792e-10 1.90518792e-10] [-1.17601596e-31 1.90518792e-10 1.90518792e-10] [ 2.35203191e-32 -1.90518792e-10 -1.90518792e-10] [-4.36699129e-43 1.90518792e-10 -1.90518792e-10] [ 1.90518792e-10 6.51680760e-30 -1.90518792e-10] [ 1.90518792e-10 -6.75348081e-30 1.90518792e-10] [-1.90518792e-10 6.54032792e-30 -1.90518792e-10] [-1.90518792e-10 -6.58736856e-30 1.90518792e-10] [-1.90518792e-10 1.90518792e-10 -6.91665303e-30] [ 1.90518792e-10 1.90518792e-10 -6.37568569e-30] [-1.90518792e-10 -1.90518792e-10 6.65792952e-30] [ 1.90518792e-10 -1.90518792e-10 6.39332593e-30] [-2.35203191e-31 -1.90518792e-10 1.90518792e-10] [ 9.40812765e-32 1.90518792e-10 1.90518792e-10] [-7.05609574e-32 -1.90518792e-10 -1.90518792e-10] [-5.29207181e-32 1.90518792e-10 -1.90518792e-10] [ 1.90518792e-10 6.28160441e-30 -1.90518792e-10] [ 1.90518792e-10 -6.68144984e-30 1.90518792e-10] [-1.90518792e-10 6.65204944e-30 -1.90518792e-10] [-1.90518792e-10 -6.54032792e-30 1.90518792e-10] [-1.90518792e-10 1.90518792e-10 -6.62926413e-30] [ 1.90518792e-10 1.90518792e-10 -6.70497016e-30] [-1.90518792e-10 -1.90518792e-10 6.54032792e-30] [ 1.90518792e-10 -1.90518792e-10 6.39920601e-30]] stress = [-5.42484615e-11 -5.42484615e-11 -5.42484615e-11 4.53483270e-30 6.26875358e-35 -7.75251046e-54] energy per atom = -4.3353930540439 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0