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 16:43:17 -577.105576 0.692982 BFGS: 1 16:43:17 -577.418818 0.572983 BFGS: 2 16:43:18 -578.264700 0.285942 BFGS: 3 16:43:18 -578.342651 0.266218 BFGS: 4 16:43:19 -578.462741 0.168442 BFGS: 5 16:43:19 -578.527837 0.081420 BFGS: 6 16:43:20 -578.541771 0.086813 BFGS: 7 16:43:21 -578.542862 0.088411 BFGS: 8 16:43:21 -578.543399 0.088186 BFGS: 9 16:43:22 -578.544996 0.085808 BFGS: 10 16:43:23 -578.548358 0.078430 BFGS: 11 16:43:23 -578.555174 0.059580 BFGS: 12 16:43:24 -578.561857 0.047736 BFGS: 13 16:43:25 -578.568142 0.035313 BFGS: 14 16:43:25 -578.571855 0.008648 BFGS: 15 16:43:26 -578.572080 0.002133 BFGS: 16 16:43:27 -578.572109 0.000136 BFGS: 17 16:43:27 -578.572109 0.000008 BFGS: 18 16:43:27 -578.572109 0.000000 BFGS: 19 16:43:28 -578.572109 0.000000 Minimization converged after 19 steps. Maximum force component: 1.7891559738179746e-09 eV/Angstrom Maximum stress component: 8.280553595467671e-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 = [[4.04445288e-33 4.62223187e-33 0.00000000e+00] [5.00000000e-01 1.58920425e-32 5.00000000e-01] [1.53432419e-32 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.07981665e-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] [4.04445288e-33 5.00000000e-01 1.07960396e-32] [5.00000000e-01 1.38666956e-32 0.00000000e+00] [1.32889166e-32 4.59193251e-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 0.00000000e+00 2.50000000e-01] [7.51398097e-01 1.37991932e-32 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 7.09314263e-34] [7.50000000e-01 7.51398097e-01 1.01749908e-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] [1.17482297e-32 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 1.47818115e-33] [7.50000000e-01 1.39809690e-03 5.00000000e-01] [2.50000000e-01 5.01398097e-01 5.59688301e-33] [2.50000000e-01 4.98601903e-01 5.00000000e-01] [4.98601903e-01 5.00000000e-01 2.50000000e-01] [5.01398097e-01 9.31147779e-33 2.50000000e-01] [1.39809690e-03 5.00000000e-01 7.50000000e-01] [9.98601903e-01 0.00000000e+00 7.50000000e-01] [9.18040778e-33 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 1.54741107e-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 6.29981663e-33] [2.50000000e-01 2.48601903e-01 1.03302530e-32] [7.50000000e-01 7.48601903e-01 5.00000000e-01] [2.50000000e-01 7.51398097e-01 5.00000000e-01] [1.53431843e-32 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 6.85918590e-33] [2.50000000e-01 9.98601903e-01 5.00000000e-01] [2.50000000e-01 1.39809690e-03 6.01906856e-33] [1.39809690e-03 0.00000000e+00 2.50000000e-01] [9.98601903e-01 5.00000000e-01 2.50000000e-01] [4.98601903e-01 2.08678767e-32 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] [1.50864343e-32 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, 7.753232427673548e-33, -3.758188869570602e-33], [2.3652588942453087e-32, 11.318989163947853, 1.166446123585844e-19], [5.687958883488034e-33, 1.166446123585792e-19, 11.318989163947853]]) forces = [[ 3.48066630e-31 1.16264428e-32 -1.71490031e-31] [-3.60419725e-31 -1.77303252e-31 -2.73221405e-31] [-1.16264428e-32 3.95299054e-31 -3.02287512e-31] [ 3.05194122e-31 1.07544596e-31 -1.10451206e-31] [ 1.10451206e-31 9.30115421e-32 2.32528855e-32] [-6.62707237e-31 2.00556138e-31 2.32528855e-31] [ 1.39517313e-31 -3.72046168e-31 -1.39517313e-31] [ 3.72046168e-31 2.32528855e-32 2.90661069e-31] [-5.81322138e-31 2.32528855e-31 5.91495275e-31] [-4.18551939e-31 2.84847848e-31 -2.79034626e-31] [ 9.30115421e-32 4.65057710e-32 -2.32528855e-31] [ 1.74396641e-32 1.16264428e-31 -2.79034626e-31] [ 1.86023084e-31 -4.65057710e-32 -1.16264428e-31] [ 3.25540397e-31 -3.72046168e-31 -2.79034626e-31] [ 4.65057710e-32 2.79034626e-31 4.65057710e-32] [-4.65057710e-32 -2.32528855e-31 9.30115421e-32] [ 6.48866287e-10 9.30115421e-32 2.32528855e-32] [-6.48866287e-10 -1.16264428e-31 -3.48793283e-31] [-6.48866287e-10 -3.83672611e-31 3.95299054e-31] [ 6.48866287e-10 -3.48793283e-31 -2.32528855e-31] [ 3.48793283e-32 6.48866287e-10 6.75646499e-30] [-3.72046168e-31 -6.48866287e-10 -6.80297076e-30] [-1.35589560e-42 -6.48866287e-10 -7.11688471e-30] [-2.09275970e-31 6.48866287e-10 6.31466016e-30] [ 4.65057710e-32 6.31466016e-30 6.48866287e-10] [-3.13913954e-31 -6.89598230e-30 -6.48866287e-10] [-3.25540397e-31 -6.25652795e-30 -6.48866287e-10] [ 2.32528855e-32 6.31466016e-30 6.48866287e-10] [-1.16264428e-31 6.48866287e-10 6.82622365e-30] [-2.09275970e-31 -6.48866287e-10 -6.40767171e-30] [-1.39517313e-31 -6.48866287e-10 -6.77971787e-30] [ 2.32528855e-31 6.48866287e-10 6.87272942e-30] [ 6.48866287e-10 1.97649527e-31 2.32528855e-32] [-6.48866287e-10 -6.97586565e-32 -1.39517313e-31] [-6.48866287e-10 4.18551939e-31 -4.18551939e-31] [ 6.48866287e-10 -9.30115421e-32 -1.27890870e-31] [-9.30115421e-32 -6.57044190e-30 -6.48866287e-10] [ 3.72046168e-31 6.40185848e-30 6.48866287e-10] [ 1.56956977e-31 6.44255103e-30 6.48866287e-10] [ 6.97586565e-32 -6.94248807e-30 -6.48866287e-10] [-6.48866287e-10 -4.65057710e-32 1.86023084e-31] [ 6.48866287e-10 -2.32528855e-31 -4.65057710e-32] [ 6.48866287e-10 2.09275970e-31 -2.15439912e-43] [-6.48866287e-10 -4.44457637e-43 -2.90661069e-31] [-5.87135359e-31 -6.48866287e-10 -6.73321210e-30] [ 1.35589560e-42 6.48866287e-10 6.45417748e-30] [-1.16264428e-32 6.48866287e-10 6.86110297e-30] [ 1.39517313e-31 -6.48866287e-10 -6.54718902e-30] [ 2.32528855e-32 -6.32628661e-30 -6.48866287e-10] [-4.06925497e-32 6.80297076e-30 6.48866287e-10] [ 2.32528855e-32 6.44255103e-30 6.48866287e-10] [-3.26064873e-43 -7.19826981e-30 -6.48866287e-10] [ 6.97586565e-32 -6.48866287e-10 -6.74483855e-30] [-3.26993703e-31 6.48866287e-10 6.17514285e-30] [-2.79034626e-31 6.48866287e-10 6.73321210e-30] [-2.79034626e-31 -6.48866287e-10 -6.68670633e-30] [-6.48866287e-10 -4.65057710e-32 -1.91109653e-31] [ 6.48866287e-10 2.32528855e-32 6.97586565e-32] [ 6.48866287e-10 -6.04575023e-31 -1.39517313e-31] [-6.48866287e-10 -4.65057710e-32 9.30115421e-32] [ 5.81322138e-31 6.73321210e-30 6.48866287e-10] [-2.55781741e-31 -7.05875250e-30 -6.48866287e-10] [ 1.62770199e-31 -6.61113445e-30 -6.48866287e-10] [-4.41804825e-31 6.36116594e-30 6.48866287e-10] [ 9.30115421e-32 -1.78915597e-09 1.78915597e-09] [-2.90661069e-31 1.78915597e-09 1.78915597e-09] [-3.95299054e-31 -1.78915597e-09 -1.78915597e-09] [ 5.11563481e-31 1.78915597e-09 -1.78915597e-09] [ 1.78915597e-09 -1.82981189e-29 -1.78915597e-09] [ 1.78915597e-09 1.86701651e-29 1.78915597e-09] [-1.78915597e-09 -1.77400497e-29 -1.78915597e-09] [-1.78915597e-09 1.83911305e-29 1.78915597e-09] [-1.78915597e-09 1.78915597e-09 1.86236593e-29] [ 1.78915597e-09 1.78915597e-09 1.89957055e-29] [-1.78915597e-09 -1.78915597e-09 -1.80655901e-29] [ 1.78915597e-09 -1.78915597e-09 -1.88561882e-29] [-1.78915597e-09 -1.84841420e-29 -1.78915597e-09] [ 1.78915597e-09 -1.84376363e-29 -1.78915597e-09] [-1.78915597e-09 1.82341735e-29 1.78915597e-09] [ 1.78915597e-09 1.81004694e-29 1.78915597e-09] [-4.18551939e-31 1.78915597e-09 1.78915597e-09] [ 1.39517313e-31 1.78915597e-09 -1.78915597e-09] [-1.23167628e-31 -1.78915597e-09 1.78915597e-09] [ 3.48793283e-32 -1.78915597e-09 -1.78915597e-09] [ 1.78915597e-09 -1.78915597e-09 -1.85655271e-29] [ 1.78915597e-09 1.78915597e-09 1.84725156e-29] [-1.78915597e-09 -1.78915597e-09 -1.81120959e-29] [-1.78915597e-09 1.78915597e-09 1.84376363e-29] [-1.74396641e-32 1.78915597e-09 -1.78915597e-09] [ 6.97586565e-32 -1.78915597e-09 -1.78915597e-09] [ 9.30115421e-32 1.78915597e-09 1.78915597e-09] [-3.48793283e-31 -1.78915597e-09 1.78915597e-09] [-1.78915597e-09 1.84608891e-29 1.78915597e-09] [-1.78915597e-09 -1.87050444e-29 -1.78915597e-09] [ 1.78915597e-09 1.85771536e-29 1.78915597e-09] [ 1.78915597e-09 -1.89957055e-29 -1.78915597e-09] [ 1.78915597e-09 -1.78915597e-09 -1.82748661e-29] [-1.78915597e-09 -1.78915597e-09 -1.83446247e-29] [ 1.78915597e-09 1.78915597e-09 1.82981189e-29] [-1.78915597e-09 1.78915597e-09 1.83039322e-29] [-2.32528855e-31 1.78915597e-09 -1.78915597e-09] [-4.63776541e-42 -1.78915597e-09 -1.78915597e-09] [-6.27827909e-31 1.78915597e-09 1.78915597e-09] [-2.90661069e-31 -1.78915597e-09 1.78915597e-09] [-1.78915597e-09 1.82981189e-29 1.78915597e-09] [-1.78915597e-09 -1.84841420e-29 -1.78915597e-09] [ 1.78915597e-09 1.90654642e-29 1.78915597e-09] [ 1.78915597e-09 -1.82516132e-29 -1.78915597e-09] [ 1.78915597e-09 -1.78915597e-09 -1.80772165e-29] [-1.78915597e-09 -1.78915597e-09 -1.85771536e-29] [ 1.78915597e-09 1.78915597e-09 1.88096824e-29] [-1.78915597e-09 1.78915597e-09 1.79260728e-29]] stress = [ 8.28055360e-11 8.28055360e-11 8.28055360e-11 2.76757402e-28 -2.56551113e-34 -5.88898065e-51] energy per atom = -3.684295450090686 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0