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_KimJungLee_2015_NiAlCo__MO_876687166519_001 ==== 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 15:33:44 -480.766681 0.939422 BFGS: 1 15:33:44 -481.532658 0.797510 BFGS: 2 15:33:44 -483.731175 0.530935 BFGS: 3 15:33:44 -484.708994 0.410405 BFGS: 4 15:33:44 -484.883121 0.314178 BFGS: 5 15:33:44 -485.159970 0.287896 BFGS: 6 15:33:44 -485.172854 0.280182 BFGS: 7 15:33:44 -485.178713 0.274882 BFGS: 8 15:33:44 -485.190451 0.265067 BFGS: 9 15:33:44 -485.216916 0.244916 BFGS: 10 15:33:45 -485.243902 0.227264 BFGS: 11 15:33:45 -485.272465 0.210878 BFGS: 12 15:33:45 -485.302026 0.195282 BFGS: 13 15:33:45 -485.331903 0.180247 BFGS: 14 15:33:45 -485.361461 0.165643 BFGS: 15 15:33:45 -485.390143 0.151382 BFGS: 16 15:33:45 -485.417476 0.137401 BFGS: 17 15:33:45 -485.443083 0.126435 BFGS: 18 15:33:45 -485.466670 0.115435 BFGS: 19 15:33:45 -485.488016 0.103581 BFGS: 20 15:33:45 -485.506961 0.091094 BFGS: 21 15:33:45 -485.523390 0.078135 BFGS: 22 15:33:45 -485.537220 0.064820 BFGS: 23 15:33:45 -485.548396 0.051231 BFGS: 24 15:33:46 -485.556879 0.037419 BFGS: 25 15:33:46 -485.562639 0.023403 BFGS: 26 15:33:46 -485.565652 0.009153 BFGS: 27 15:33:46 -485.566131 0.000595 BFGS: 28 15:33:46 -485.566131 0.000358 BFGS: 29 15:33:46 -485.566131 0.000014 BFGS: 30 15:33:46 -485.566131 0.000002 BFGS: 31 15:33:46 -485.566131 0.000000 BFGS: 32 15:33:46 -485.566131 0.000000 Minimization converged after 32 steps. Maximum force component: 3.5752535365122617e-09 eV/Angstrom Maximum stress component: 1.0629781674672647e-10 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 5.64939450e-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 6.73150313e-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 6.73150313e-33] [5.00000000e-01 0.00000000e+00 5.64939450e-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] [7.52387045e-01 0.00000000e+00 2.50000000e-01] [7.47612955e-01 1.34787771e-33 7.50000000e-01] [2.47612955e-01 5.00000000e-01 2.50000000e-01] [2.52387045e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 7.52387045e-01 0.00000000e+00] [7.50000000e-01 7.47612955e-01 0.00000000e+00] [2.50000000e-01 2.47612955e-01 5.00000000e-01] [7.50000000e-01 2.52387045e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 7.52387045e-01] [0.00000000e+00 7.50000000e-01 7.47612955e-01] [5.00000000e-01 2.50000000e-01 2.47612955e-01] [5.00000000e-01 7.50000000e-01 2.52387045e-01] [7.50000000e-01 2.38704504e-03 0.00000000e+00] [7.50000000e-01 9.97612955e-01 5.00000000e-01] [2.50000000e-01 4.97612955e-01 0.00000000e+00] [2.50000000e-01 5.02387045e-01 5.00000000e-01] [5.02387045e-01 5.00000000e-01 2.50000000e-01] [4.97612955e-01 0.00000000e+00 2.50000000e-01] [9.97612955e-01 5.00000000e-01 7.50000000e-01] [2.38704504e-03 0.00000000e+00 7.50000000e-01] [0.00000000e+00 2.50000000e-01 4.97612955e-01] [5.00000000e-01 2.50000000e-01 5.02387045e-01] [0.00000000e+00 7.50000000e-01 2.38704504e-03] [5.00000000e-01 7.50000000e-01 9.97612955e-01] [2.47612955e-01 2.57589733e-34 7.50000000e-01] [2.52387045e-01 0.00000000e+00 2.50000000e-01] [7.52387045e-01 5.00000000e-01 7.50000000e-01] [7.47612955e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 2.47612955e-01 5.82205366e-34] [2.50000000e-01 2.52387045e-01 6.23997986e-33] [7.50000000e-01 7.52387045e-01 5.00000000e-01] [2.50000000e-01 7.47612955e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 2.47612955e-01] [0.00000000e+00 2.50000000e-01 2.52387045e-01] [5.00000000e-01 7.50000000e-01 7.52387045e-01] [5.00000000e-01 2.50000000e-01 7.47612955e-01] [7.50000000e-01 4.97612955e-01 5.00000000e-01] [7.50000000e-01 5.02387045e-01 2.89236472e-33] [2.50000000e-01 2.38704504e-03 5.00000000e-01] [2.50000000e-01 9.97612955e-01 0.00000000e+00] [9.97612955e-01 0.00000000e+00 2.50000000e-01] [2.38704504e-03 5.00000000e-01 2.50000000e-01] [5.02387045e-01 0.00000000e+00 7.50000000e-01] [4.97612955e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.38704504e-03] [0.00000000e+00 2.50000000e-01 9.97612955e-01] [5.00000000e-01 7.50000000e-01 4.97612955e-01] [0.00000000e+00 7.50000000e-01 5.02387045e-01] [1.25000000e-01 3.77168246e-01 8.72831754e-01] [3.75000000e-01 6.22831754e-01 3.72831754e-01] [8.75000000e-01 8.77168246e-01 6.27168246e-01] [6.25000000e-01 1.22831754e-01 1.27168246e-01] [8.72831754e-01 1.25000000e-01 3.77168246e-01] [3.72831754e-01 3.75000000e-01 6.22831754e-01] [6.27168246e-01 8.75000000e-01 8.77168246e-01] [1.27168246e-01 6.25000000e-01 1.22831754e-01] [3.77168246e-01 8.72831754e-01 1.25000000e-01] [6.22831754e-01 3.72831754e-01 3.75000000e-01] [8.77168246e-01 6.27168246e-01 8.75000000e-01] [1.22831754e-01 1.27168246e-01 6.25000000e-01] [1.27168246e-01 3.75000000e-01 3.77168246e-01] [3.72831754e-01 6.25000000e-01 8.77168246e-01] [6.27168246e-01 1.25000000e-01 6.22831754e-01] [8.72831754e-01 8.75000000e-01 1.22831754e-01] [8.75000000e-01 1.22831754e-01 8.72831754e-01] [1.25000000e-01 6.22831754e-01 6.27168246e-01] [6.25000000e-01 8.77168246e-01 3.72831754e-01] [3.75000000e-01 3.77168246e-01 1.27168246e-01] [6.22831754e-01 6.27168246e-01 1.25000000e-01] [1.22831754e-01 8.72831754e-01 8.75000000e-01] [3.77168246e-01 1.27168246e-01 3.75000000e-01] [8.77168246e-01 3.72831754e-01 6.25000000e-01] [8.75000000e-01 6.22831754e-01 1.27168246e-01] [6.25000000e-01 3.77168246e-01 6.27168246e-01] [1.25000000e-01 1.22831754e-01 3.72831754e-01] [3.75000000e-01 8.77168246e-01 8.72831754e-01] [1.27168246e-01 8.75000000e-01 6.22831754e-01] [6.27168246e-01 6.25000000e-01 3.77168246e-01] [3.72831754e-01 1.25000000e-01 1.22831754e-01] [8.72831754e-01 3.75000000e-01 8.77168246e-01] [6.22831754e-01 1.27168246e-01 8.75000000e-01] [3.77168246e-01 6.27168246e-01 6.25000000e-01] [1.22831754e-01 3.72831754e-01 1.25000000e-01] [8.77168246e-01 8.72831754e-01 3.75000000e-01] [3.75000000e-01 1.22831754e-01 6.27168246e-01] [1.25000000e-01 8.77168246e-01 1.27168246e-01] [6.25000000e-01 6.22831754e-01 8.72831754e-01] [8.75000000e-01 3.77168246e-01 3.72831754e-01] [6.27168246e-01 3.75000000e-01 1.22831754e-01] [1.27168246e-01 1.25000000e-01 8.77168246e-01] [8.72831754e-01 6.25000000e-01 6.22831754e-01] [3.72831754e-01 8.75000000e-01 3.77168246e-01] [1.22831754e-01 6.27168246e-01 3.75000000e-01] [8.77168246e-01 1.27168246e-01 1.25000000e-01] [6.22831754e-01 8.72831754e-01 6.25000000e-01] [3.77168246e-01 3.72831754e-01 8.75000000e-01]] cellpar = Cell([[11.448749111849198, -2.734273444807379e-32, 4.229396085232138e-34], [-3.522610091160059e-32, 11.448749111849198, 8.481181216613524e-20], [-4.226235744041463e-34, 8.48118121661493e-20, 11.448749111849198]]) forces = [[-1.41116728e-31 2.82233456e-31 3.76311275e-31] [ 1.88155637e-31 1.88155637e-31 -8.46700368e-31] [ 7.40862822e-31 -6.93823912e-31 3.88071002e-31] [ 1.12893382e-30 1.55228401e-30 -8.46700368e-31] [ 8.56235545e-64 -2.82233456e-31 3.29272365e-31] [ 2.82233456e-31 -1.03485600e-30 -5.64466912e-31] [ 4.70389093e-31 3.76311275e-31 3.76311275e-31] [-1.88845825e-63 6.11505821e-31 1.88155637e-31] [ 4.70389093e-31 -8.17301049e-31 -6.29145412e-31] [ 7.05583640e-31 1.30532973e-30 1.88155637e-31] [ 1.41116728e-31 5.64466912e-31 -2.82233456e-31] [-8.23180913e-31 9.40778186e-31 8.58460095e-31] [ 2.82233456e-31 -4.70389093e-32 -1.41116728e-30] [ 9.40778186e-32 1.88155637e-31 7.99661458e-31] [-9.40778186e-31 -5.64466912e-31 -1.08189491e-30] [-9.40778186e-32 -6.58544730e-31 -2.82233456e-31] [-1.66731917e-09 -9.40778186e-31 -7.99661458e-31] [ 1.66731917e-09 6.58544730e-31 -9.40778186e-31] [ 1.66731917e-09 -4.43929707e-31 -5.17428002e-31] [-1.66731917e-09 -9.40778186e-32 -7.52622549e-31] [-9.40778186e-32 -1.66731917e-09 -1.16928798e-29] [-2.82233456e-31 1.66731917e-09 1.21632689e-29] [ 1.88155637e-31 1.66731917e-09 1.28218136e-29] [ 5.13009351e-42 -1.66731917e-09 -1.24749017e-29] [-1.88155637e-31 -1.26336580e-29 -1.66731917e-09] [ 6.52664867e-31 1.19280743e-29 1.66731917e-09] [-3.76311275e-31 1.25395802e-29 1.66731917e-09] [ 7.52622549e-31 -1.30099693e-29 -1.66731917e-09] [ 7.76142004e-31 -1.66731917e-09 -1.31510860e-29] [ 2.35194547e-31 1.66731917e-09 1.16693603e-29] [ 1.88155637e-31 1.66731917e-09 1.21632689e-29] [ 1.31708946e-30 -1.66731917e-09 -1.26336580e-29] [-1.66731917e-09 -3.41032093e-31 1.31708946e-30] [ 1.66731917e-09 -4.70389093e-32 3.76311275e-31] [ 1.66731917e-09 1.88155637e-31 -5.64466912e-31] [-1.66731917e-09 -1.88155637e-31 7.52622549e-31] [-4.70389093e-32 1.31040471e-29 1.66731917e-09] [-3.76311275e-31 -1.25395802e-29 -1.66731917e-09] [ 2.58714001e-31 -1.21162300e-29 -1.66731917e-09] [ 9.87817096e-31 1.08932183e-29 1.66731917e-09] [ 1.66731917e-09 1.88155637e-31 7.52622549e-31] [-1.66731917e-09 9.40778186e-32 1.17597273e-30] [-1.66731917e-09 -3.17512638e-31 9.40778186e-32] [ 1.66731917e-09 -1.64636183e-31 -3.29272365e-31] [ 6.58544730e-31 1.66731917e-09 1.16928798e-29] [ 3.76311275e-31 -1.66731917e-09 -1.15988020e-29] [ 9.40778186e-32 -1.66731917e-09 -1.25395802e-29] [-1.12893382e-30 1.66731917e-09 1.22985058e-29] [ 3.52791820e-31 1.33392416e-29 1.66731917e-09] [ 7.82756850e-31 -1.26336580e-29 -1.66731917e-09] [ 9.40778186e-32 -1.31040471e-29 -1.66731917e-09] [ 4.70389093e-31 1.23514245e-29 1.66731917e-09] [-1.88155637e-31 1.66731917e-09 1.20221522e-29] [ 7.05583640e-31 -1.66731917e-09 -1.15988020e-29] [ 2.82233456e-31 -1.66731917e-09 -1.11532186e-29] [ 2.82233456e-31 1.66731917e-09 1.20927105e-29] [ 1.66731917e-09 -1.88155637e-31 1.88155637e-31] [-1.66731917e-09 1.27005055e-30 2.35194547e-31] [-1.66731917e-09 3.98201279e-42 -7.99661458e-31] [ 1.66731917e-09 4.64509229e-31 -8.46700368e-31] [ 5.17428002e-31 -1.21162300e-29 -1.66731917e-09] [-4.93908548e-31 1.17869576e-29 1.66731917e-09] [ 5.64466912e-31 1.16928798e-29 1.66731917e-09] [ 1.41116728e-31 -1.19280743e-29 -1.66731917e-09] [ 1.41116728e-31 3.57525354e-09 -3.57525354e-09] [-1.17597273e-32 -3.57525354e-09 -3.57525354e-09] [-7.05583640e-32 3.57525354e-09 3.57525354e-09] [-1.05837546e-31 -3.57525354e-09 3.57525354e-09] [-3.57525354e-09 2.65205946e-29 3.57525354e-09] [-3.57525354e-09 -2.64853154e-29 -3.57525354e-09] [ 3.57525354e-09 2.64500362e-29 3.57525354e-09] [ 3.57525354e-09 -2.62030820e-29 -3.57525354e-09] [ 3.57525354e-09 -3.57525354e-09 -2.65382342e-29] [-3.57525354e-09 -3.57525354e-09 -2.65088349e-29] [ 3.57525354e-09 3.57525354e-09 2.63324390e-29] [-3.57525354e-09 3.57525354e-09 2.66734711e-29] [ 3.57525354e-09 2.64617960e-29 3.57525354e-09] [-3.57525354e-09 2.64382765e-29 3.57525354e-09] [ 3.57525354e-09 -2.62618806e-29 -3.57525354e-09] [-3.57525354e-09 -2.62971598e-29 -3.57525354e-09] [-4.70389093e-32 -3.57525354e-09 -3.57525354e-09] [-8.23180913e-32 -3.57525354e-09 3.57525354e-09] [ 7.05583640e-32 3.57525354e-09 -3.57525354e-09] [-1.11717410e-31 3.57525354e-09 3.57525354e-09] [-3.57525354e-09 3.57525354e-09 2.66734711e-29] [-3.57525354e-09 -3.57525354e-09 -2.63500786e-29] [ 3.57525354e-09 3.57525354e-09 2.65558738e-29] [ 3.57525354e-09 -3.57525354e-09 -2.64735557e-29] [ 2.35194547e-32 -3.57525354e-09 3.57525354e-09] [-1.11325025e-41 3.57525354e-09 3.57525354e-09] [-3.52791820e-31 -3.57525354e-09 -3.57525354e-09] [ 1.05837546e-31 3.57525354e-09 -3.57525354e-09] [ 3.57525354e-09 -2.66264321e-29 -3.57525354e-09] [ 3.57525354e-09 2.64617960e-29 3.57525354e-09] [-3.57525354e-09 -2.65088349e-29 -3.57525354e-09] [-3.57525354e-09 2.63912376e-29 3.57525354e-09] [-3.57525354e-09 3.57525354e-09 2.65676335e-29] [ 3.57525354e-09 3.57525354e-09 2.66499516e-29] [-3.57525354e-09 -3.57525354e-09 -2.64617960e-29] [ 3.57525354e-09 -3.57525354e-09 -2.63912376e-29] [ 1.76395910e-32 -3.57525354e-09 3.57525354e-09] [ 7.05583640e-32 3.57525354e-09 3.57525354e-09] [-2.35194546e-32 -3.57525354e-09 -3.57525354e-09] [-1.41116728e-31 3.57525354e-09 -3.57525354e-09] [ 3.57525354e-09 -2.62501209e-29 -3.57525354e-09] [ 3.57525354e-09 2.64617960e-29 3.57525354e-09] [-3.57525354e-09 -2.64853154e-29 -3.57525354e-09] [-3.57525354e-09 2.64853154e-29 3.57525354e-09] [-3.57525354e-09 3.57525354e-09 2.62501209e-29] [ 3.57525354e-09 3.57525354e-09 2.64147571e-29] [-3.57525354e-09 -3.57525354e-09 -2.64382765e-29] [ 3.57525354e-09 -3.57525354e-09 -2.63206792e-29]] stress = [-1.06297817e-10 -1.06297817e-10 -1.06297817e-10 -2.80119855e-31 1.25384288e-34 1.06040728e-54] energy per atom = -4.335411886108246 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0