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: EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 ==== 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 18:18:49 -577.105576 0.6930 BFGS: 1 18:18:50 -577.418818 0.5730 BFGS: 2 18:18:50 -578.264700 0.2859 BFGS: 3 18:18:50 -578.342651 0.2662 BFGS: 4 18:18:51 -578.462741 0.1684 BFGS: 5 18:18:51 -578.527837 0.0814 BFGS: 6 18:18:51 -578.541771 0.0868 BFGS: 7 18:18:51 -578.542862 0.0884 BFGS: 8 18:18:51 -578.543399 0.0882 BFGS: 9 18:18:51 -578.544996 0.0858 BFGS: 10 18:18:52 -578.548358 0.0784 BFGS: 11 18:18:52 -578.555174 0.0596 BFGS: 12 18:18:52 -578.561857 0.0477 BFGS: 13 18:18:52 -578.568142 0.0353 BFGS: 14 18:18:53 -578.571855 0.0086 BFGS: 15 18:18:53 -578.572080 0.0021 BFGS: 16 18:18:53 -578.572109 0.0001 BFGS: 17 18:18:53 -578.572109 0.0000 BFGS: 18 18:18:53 -578.572109 0.0000 BFGS: 19 18:18:53 -578.572109 0.0000 Minimization converged after 19 steps. Maximum force component: 1.7891604120908355e-09 eV/Angstrom Maximum stress component: 8.280570438100387e-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 1.28395330e-34 0.00000000e+00] [5.00000000e-01 2.31404473e-33 5.00000000e-01] [5.20001085e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.11108177e-32] [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 3.85185989e-33 0.00000000e+00] [7.51112678e-33 2.72240557e-33 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] [7.48601903e-01 1.58239824e-33 2.50000000e-01] [7.51398097e-01 6.73795378e-33 7.50000000e-01] [2.51398097e-01 5.00000000e-01 2.50000000e-01] [2.48601903e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 7.48601903e-01 3.40300696e-35] [7.50000000e-01 7.51398097e-01 1.28293362e-32] [2.50000000e-01 2.51398097e-01 5.00000000e-01] [7.50000000e-01 2.48601903e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 7.48601903e-01] [0.00000000e+00 7.50000000e-01 7.51398097e-01] [5.00000000e-01 2.50000000e-01 2.51398097e-01] [5.00000000e-01 7.50000000e-01 2.48601903e-01] [7.50000000e-01 9.98601903e-01 0.00000000e+00] [7.50000000e-01 1.39809690e-03 5.00000000e-01] [2.50000000e-01 5.01398097e-01 0.00000000e+00] [2.50000000e-01 4.98601903e-01 5.00000000e-01] [4.98601903e-01 5.00000000e-01 2.50000000e-01] [5.01398097e-01 5.32570589e-33 2.50000000e-01] [1.39809690e-03 5.00000000e-01 7.50000000e-01] [9.98601903e-01 0.00000000e+00 7.50000000e-01] [0.00000000e+00 2.50000000e-01 5.01398097e-01] [5.00000000e-01 2.50000000e-01 4.98601903e-01] [0.00000000e+00 7.50000000e-01 9.98601903e-01] [5.00000000e-01 7.50000000e-01 1.39809690e-03] [2.51398097e-01 1.13320132e-32 7.50000000e-01] [2.48601903e-01 0.00000000e+00 2.50000000e-01] [7.48601903e-01 5.00000000e-01 7.50000000e-01] [7.51398097e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 2.51398097e-01 1.32632196e-32] [2.50000000e-01 2.48601903e-01 7.57169048e-34] [7.50000000e-01 7.48601903e-01 5.00000000e-01] [2.50000000e-01 7.51398097e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 2.51398097e-01] [0.00000000e+00 2.50000000e-01 2.48601903e-01] [5.00000000e-01 7.50000000e-01 7.48601903e-01] [5.00000000e-01 2.50000000e-01 7.51398097e-01] [7.50000000e-01 5.01398097e-01 5.00000000e-01] [7.50000000e-01 4.98601903e-01 0.00000000e+00] [2.50000000e-01 9.98601903e-01 5.00000000e-01] [2.50000000e-01 1.39809690e-03 0.00000000e+00] [1.39809690e-03 0.00000000e+00 2.50000000e-01] [9.98601903e-01 5.00000000e-01 2.50000000e-01] [4.98601903e-01 1.29314264e-33 7.50000000e-01] [5.01398097e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 9.98601903e-01] [0.00000000e+00 2.50000000e-01 1.39809690e-03] [5.00000000e-01 7.50000000e-01 5.01398097e-01] [0.00000000e+00 7.50000000e-01 4.98601903e-01] [1.25000000e-01 3.72587177e-01 8.77412823e-01] [3.75000000e-01 6.27412823e-01 3.77412823e-01] [8.75000000e-01 8.72587177e-01 6.22587177e-01] [6.25000000e-01 1.27412823e-01 1.22587177e-01] [8.77412823e-01 1.25000000e-01 3.72587177e-01] [3.77412823e-01 3.75000000e-01 6.27412823e-01] [6.22587177e-01 8.75000000e-01 8.72587177e-01] [1.22587177e-01 6.25000000e-01 1.27412823e-01] [3.72587177e-01 8.77412823e-01 1.25000000e-01] [6.27412823e-01 3.77412823e-01 3.75000000e-01] [8.72587177e-01 6.22587177e-01 8.75000000e-01] [1.27412823e-01 1.22587177e-01 6.25000000e-01] [1.22587177e-01 3.75000000e-01 3.72587177e-01] [3.77412823e-01 6.25000000e-01 8.72587177e-01] [6.22587177e-01 1.25000000e-01 6.27412823e-01] [8.77412823e-01 8.75000000e-01 1.27412823e-01] [8.75000000e-01 1.27412823e-01 8.77412823e-01] [1.25000000e-01 6.27412823e-01 6.22587177e-01] [6.25000000e-01 8.72587177e-01 3.77412823e-01] [3.75000000e-01 3.72587177e-01 1.22587177e-01] [6.27412823e-01 6.22587177e-01 1.25000000e-01] [1.27412823e-01 8.77412823e-01 8.75000000e-01] [3.72587177e-01 1.22587177e-01 3.75000000e-01] [8.72587177e-01 3.77412823e-01 6.25000000e-01] [8.75000000e-01 6.27412823e-01 1.22587177e-01] [6.25000000e-01 3.72587177e-01 6.22587177e-01] [1.25000000e-01 1.27412823e-01 3.77412823e-01] [3.75000000e-01 8.72587177e-01 8.77412823e-01] [1.22587177e-01 8.75000000e-01 6.27412823e-01] [6.22587177e-01 6.25000000e-01 3.72587177e-01] [3.77412823e-01 1.25000000e-01 1.27412823e-01] [8.77412823e-01 3.75000000e-01 8.72587177e-01] [6.27412823e-01 1.22587177e-01 8.75000000e-01] [3.72587177e-01 6.22587177e-01 6.25000000e-01] [1.27412823e-01 3.77412823e-01 1.25000000e-01] [8.72587177e-01 8.77412823e-01 3.75000000e-01] [3.75000000e-01 1.27412823e-01 6.22587177e-01] [1.25000000e-01 8.72587177e-01 1.22587177e-01] [6.25000000e-01 6.27412823e-01 8.77412823e-01] [8.75000000e-01 3.72587177e-01 3.77412823e-01] [6.22587177e-01 3.75000000e-01 1.27412823e-01] [1.22587177e-01 1.25000000e-01 8.72587177e-01] [8.77412823e-01 6.25000000e-01 6.27412823e-01] [3.77412823e-01 8.75000000e-01 3.72587177e-01] [1.27412823e-01 6.22587177e-01 3.75000000e-01] [8.72587177e-01 1.22587177e-01 1.25000000e-01] [6.27412823e-01 8.77412823e-01 6.25000000e-01] [3.72587177e-01 3.77412823e-01 8.75000000e-01]] cellpar = Cell([[11.318989163947853, -6.176572350006221e-32, -1.4752563805701021e-31], [9.947009406210214e-33, 11.318989163947853, 3.4220247710072783e-18], [-6.111609033688687e-32, 3.422024771007323e-18, 11.318989163947853]]) forces = [[-9.30115421e-32 -9.30115421e-32 3.72046168e-31] [-1.48818467e-30 1.86023084e-31 5.11563481e-31] [-8.83609650e-31 -6.39454352e-31 -2.20902412e-31] [ 3.72046168e-31 1.16264428e-31 -2.79034626e-31] [ 1.86023084e-31 -2.79034626e-31 -9.30115421e-32] [ 2.79034626e-31 -4.41804825e-31 -1.33569088e-49] [ 8.83609650e-31 -4.65057710e-31 9.30115421e-32] [ 3.25540397e-31 -2.67408183e-31 1.16264428e-30] [ 9.30115421e-32 5.11563481e-31 -7.67345222e-31] [ 5.52256031e-31 3.02287512e-31 -7.44092337e-31] [ 7.44092337e-31 5.58069252e-31 1.39517313e-31] [ 4.65057710e-32 3.05802911e-49 1.01150052e-30] [-1.86023084e-31 6.97586565e-31 -1.20915005e-30] [-4.65057710e-31 5.58069252e-31 1.39517313e-31] [-7.44092337e-31 1.16264428e-31 3.51497599e-50] [-1.34866736e-30 5.58069252e-31 3.72046168e-31] [ 6.48871669e-10 -2.79034626e-31 -6.97586566e-32] [-6.48871669e-10 3.54077869e-42 2.18577124e-30] [-6.48871669e-10 3.25540397e-31 -2.32528855e-31] [ 6.48871669e-10 -1.48237145e-31 3.72046168e-31] [ 8.37103879e-31 6.48871669e-10 1.96170779e-28] [ 6.27827909e-31 -6.48871669e-10 -1.97007883e-28] [-2.32528855e-31 -6.48871669e-10 -1.95900464e-28] [-3.72046168e-31 6.48871669e-10 1.95409247e-28] [ 4.70870932e-31 1.95240664e-28 6.48871669e-10] [ 6.80146901e-31 -1.94822112e-28 -6.48871669e-10] [ 2.79034626e-31 -1.97170653e-28 -6.48871669e-10] [-4.65057710e-31 1.95821986e-28 6.48871669e-10] [-1.86023084e-31 6.48871669e-10 1.94589583e-28] [-1.11613850e-30 -6.48871669e-10 -1.95833612e-28] [ 9.30115421e-32 -6.48871669e-10 -1.95798733e-28] [-6.97586565e-32 6.48871669e-10 1.95008135e-28] [ 6.48871669e-10 -1.24402938e-30 -6.97586566e-32] [-6.48871669e-10 1.02312696e-30 -6.51080794e-31] [-6.48871669e-10 3.25540397e-31 3.72046168e-31] [ 6.48871669e-10 -3.54077814e-42 -3.72046168e-31] [ 1.86023084e-30 -1.95775480e-28 -6.48871669e-10] [-1.30216159e-30 1.94589583e-28 6.48871669e-10] [ 4.65057710e-31 1.95054641e-28 6.48871669e-10] [ 2.79034626e-31 -1.96589331e-28 -6.48871669e-10] [-6.48871669e-10 -9.30115421e-32 4.65057710e-31] [ 6.48871669e-10 -3.72046168e-31 -1.86023084e-31] [ 6.48871669e-10 6.01668413e-31 -1.06963273e-30] [-6.48871669e-10 3.02287512e-31 1.16264428e-31] [ 5.11563481e-31 -6.48871669e-10 -1.96263791e-28] [ 2.32528855e-32 6.48871669e-10 1.95891745e-28] [-2.55781741e-31 6.48871669e-10 1.96728848e-28] [-5.58069252e-31 -6.48871669e-10 -1.96566078e-28] [ 8.60356764e-31 -1.95961503e-28 -6.48871669e-10] [ 2.61594962e-31 1.95961503e-28 6.48871669e-10] [-2.79034626e-31 1.95101147e-28 6.48871669e-10] [-4.65057710e-31 -1.96124273e-28 -6.48871669e-10] [ 9.30115421e-32 -6.48871669e-10 -1.95659216e-28] [ 6.51080794e-31 6.48871669e-10 1.96356802e-28] [-8.13850993e-32 6.48871669e-10 1.95426687e-28] [ 4.78137458e-31 -6.48871669e-10 -1.96310297e-28] [-6.48871669e-10 -1.86023084e-31 4.18551939e-31] [ 6.48871669e-10 -6.51080794e-31 -8.45704575e-42] [ 6.48871669e-10 1.39517313e-31 6.33641130e-31] [-6.48871669e-10 -3.02287512e-31 4.53431268e-31] [ 9.30115421e-32 1.96228911e-28 6.48871669e-10] [ 6.04575023e-31 -1.95821986e-28 -6.48871669e-10] [ 4.65057710e-31 -1.95333675e-28 -6.48871669e-10] [ 4.88310596e-31 1.96589331e-28 6.48871669e-10] [-1.86023084e-31 -1.78916041e-09 1.78916041e-09] [ 9.30115421e-32 1.78916041e-09 1.78916041e-09] [-4.65057710e-32 -1.78916041e-09 -1.78916041e-09] [ 1.56956977e-31 1.78916041e-09 -1.78916041e-09] [ 1.78916041e-09 -5.40723696e-28 -1.78916041e-09] [ 1.78916041e-09 5.40909719e-28 1.78916041e-09] [-1.78916041e-09 -5.40956225e-28 -1.78916041e-09] [-1.78916041e-09 5.40863213e-28 1.78916041e-09] [-1.78916041e-09 1.78916041e-09 5.41049236e-28] [ 1.78916041e-09 1.78916041e-09 5.40909719e-28] [-1.78916041e-09 -1.78916041e-09 -5.40956225e-28] [ 1.78916041e-09 -1.78916041e-09 -5.41002731e-28] [-1.78916041e-09 -5.40863213e-28 -1.78916041e-09] [ 1.78916041e-09 -5.40816708e-28 -1.78916041e-09] [-1.78916041e-09 5.40770202e-28 1.78916041e-09] [ 1.78916041e-09 5.40909719e-28 1.78916041e-09] [-8.08815104e-42 1.78916041e-09 1.78916041e-09] [ 1.86023084e-31 1.78916041e-09 -1.78916041e-09] [-4.65057710e-32 -1.78916041e-09 1.78916041e-09] [-1.86023084e-31 -1.78916041e-09 -1.78916041e-09] [ 1.78916041e-09 -1.78916041e-09 -5.40932972e-28] [ 1.78916041e-09 1.78916041e-09 5.40956225e-28] [-1.78916041e-09 -1.78916041e-09 -5.40909719e-28] [-1.78916041e-09 1.78916041e-09 5.40863213e-28] [ 1.39517313e-31 1.78916041e-09 -1.78916041e-09] [-1.71780692e-30 -1.78916041e-09 -1.78916041e-09] [ 1.39517313e-31 1.78916041e-09 1.78916041e-09] [-4.65057710e-31 -1.78916041e-09 1.78916041e-09] [-1.78916041e-09 5.40049362e-28 1.78916041e-09] [-1.78916041e-09 -5.40584179e-28 -1.78916041e-09] [ 1.78916041e-09 5.41421283e-28 1.78916041e-09] [ 1.78916041e-09 -5.42537421e-28 -1.78916041e-09] [ 1.78916041e-09 -1.78916041e-09 -5.40514420e-28] [-1.78916041e-09 -1.78916041e-09 -5.40351650e-28] [ 1.78916041e-09 1.78916041e-09 5.41270139e-28] [-1.78916041e-09 1.78916041e-09 5.41235260e-28] [-4.18551939e-31 1.78916041e-09 -1.78916041e-09] [-7.90598108e-31 -1.78916041e-09 -1.78916041e-09] [ 4.18551939e-31 1.78916041e-09 1.78916041e-09] [ 9.06862535e-31 -1.78916041e-09 1.78916041e-09] [-1.78916041e-09 5.38816959e-28 1.78916041e-09] [-1.78916041e-09 -5.40258638e-28 -1.78916041e-09] [ 1.78916041e-09 5.41467788e-28 1.78916041e-09] [ 1.78916041e-09 -5.40653937e-28 -1.78916041e-09] [ 1.78916041e-09 -1.78916041e-09 -5.41049236e-28] [-1.78916041e-09 -1.78916041e-09 -5.40328397e-28] [ 1.78916041e-09 1.78916041e-09 5.41467788e-28] [-1.78916041e-09 1.78916041e-09 5.40398156e-28]] stress = [ 8.28057044e-11 8.28057044e-11 8.28057044e-11 -7.34373878e-27 -1.28275557e-34 -2.57246283e-50] energy per atom = -3.684295450090683 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0