element(s): ['Nb', 'Ni'] AFLOW prototype label: A3B_cF16_225_ac_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4293'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Nb', 'Nb', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.25] [0.5 0.5 0.5 ]] spacegroup = 225 cell = [[6.4293, 0, 0], [0, 6.4293, 0], [0, 0, 6.4293]] ========================================= Step Time Energy fmax BFGS: 0 09:18:58 -219.032688 166.066134 BFGS: 1 09:18:58 -243.135908 155.402839 BFGS: 2 09:18:58 -265.680659 145.281977 BFGS: 3 09:18:58 -286.748971 135.737594 BFGS: 4 09:18:58 -306.419897 126.621049 BFGS: 5 09:18:58 -324.758577 117.970378 BFGS: 6 09:18:58 -341.835799 109.883631 BFGS: 7 09:18:58 -357.729013 102.094310 BFGS: 8 09:18:58 -372.484108 94.705350 BFGS: 9 09:18:58 -386.159649 87.697048 BFGS: 10 09:18:58 -398.811318 81.050689 BFGS: 11 09:18:58 -410.492062 74.748491 BFGS: 12 09:18:58 -421.252228 68.773559 BFGS: 13 09:18:58 -431.139690 63.109840 BFGS: 14 09:18:58 -440.199976 57.742077 BFGS: 15 09:18:58 -448.476384 52.655770 BFGS: 16 09:18:58 -456.010605 47.866513 BFGS: 17 09:18:58 -462.845129 43.301844 BFGS: 18 09:18:58 -469.013264 38.979305 BFGS: 19 09:18:58 -474.550434 34.887053 BFGS: 20 09:18:58 -479.490330 31.013826 BFGS: 21 09:18:58 -483.868082 27.394033 BFGS: 22 09:18:58 -487.714695 23.926343 BFGS: 23 09:18:58 -491.055407 20.647122 BFGS: 24 09:18:58 -493.917793 17.547158 BFGS: 25 09:18:59 -496.328079 14.617687 BFGS: 26 09:18:59 -498.317879 11.921314 BFGS: 27 09:18:59 -499.908107 9.306805 BFGS: 28 09:18:59 -501.117255 6.839006 BFGS: 29 09:18:59 -501.966785 4.510735 BFGS: 30 09:18:59 -502.477110 2.315159 BFGS: 31 09:18:59 -502.669175 0.301964 BFGS: 32 09:18:59 -502.672588 0.001901 BFGS: 33 09:18:59 -502.672588 0.000009 BFGS: 34 09:18:59 -502.672588 0.000000 Minimization converged after 34 steps. Maximum force component: 6.655468701479133e-29 eV/Angstrom Maximum stress component: 1.2223423617133434e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.36770111e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.18385056e-34] [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] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.93964894e-49 2.42456117e-49] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.98130995e-67 2.18385056e-34 5.00000000e-01]] cellpar = Cell([[7.055171200750008, -1.5356016343701342e-32, 4.997321043382473e-33], [-1.9323284529947797e-32, 7.055171200750008, 2.3857697327284097e-17], [-1.5618145309941606e-32, 2.3857697327284124e-17, 7.055171200750008]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.46427204e-30 -8.34832311e-30 -6.14094532e-29] [-4.91333600e-30 -1.91315738e-30 -1.68270888e-29] [ 7.49319974e-30 -6.37719126e-30 1.18267911e-29] [-4.05821262e-30 1.59429782e-30 5.84382618e-29] [ 1.39138718e-30 -3.59441689e-30 1.71604419e-29] [-4.95681685e-30 6.92794869e-30 6.65546870e-29] [-1.62328505e-30 -1.44936165e-31 -1.57980420e-29] [ 2.31716694e-30 -8.11642525e-30 -4.91261132e-29] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-1.22234236e-11 -1.22234236e-11 -1.22234236e-11 1.83666175e-27 -3.30174921e-34 9.45072600e-51] energy per atom = -31.41703674606562 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0