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 11:30:23 -219.032688 166.066134 BFGS: 1 11:30:23 -243.135908 155.402839 BFGS: 2 11:30:23 -265.680659 145.281977 BFGS: 3 11:30:23 -286.748971 135.737594 BFGS: 4 11:30:23 -306.419897 126.621049 BFGS: 5 11:30:23 -324.758577 117.970378 BFGS: 6 11:30:23 -341.835799 109.883631 BFGS: 7 11:30:23 -357.729013 102.094310 BFGS: 8 11:30:23 -372.484108 94.705350 BFGS: 9 11:30:23 -386.159649 87.697048 BFGS: 10 11:30:23 -398.811318 81.050689 BFGS: 11 11:30:23 -410.492062 74.748491 BFGS: 12 11:30:23 -421.252228 68.773559 BFGS: 13 11:30:23 -431.139690 63.109840 BFGS: 14 11:30:23 -440.199976 57.742077 BFGS: 15 11:30:23 -448.476384 52.655770 BFGS: 16 11:30:23 -456.010605 47.866513 BFGS: 17 11:30:23 -462.845129 43.301844 BFGS: 18 11:30:23 -469.013264 38.979305 BFGS: 19 11:30:23 -474.550434 34.887053 BFGS: 20 11:30:23 -479.490330 31.013826 BFGS: 21 11:30:23 -483.868082 27.394033 BFGS: 22 11:30:23 -487.714695 23.926343 BFGS: 23 11:30:23 -491.055407 20.647122 BFGS: 24 11:30:23 -493.917793 17.547158 BFGS: 25 11:30:23 -496.328079 14.617687 BFGS: 26 11:30:23 -498.317879 11.921314 BFGS: 27 11:30:23 -499.908107 9.306805 BFGS: 28 11:30:23 -501.117255 6.839006 BFGS: 29 11:30:23 -501.966785 4.510735 BFGS: 30 11:30:23 -502.477110 2.315159 BFGS: 31 11:30:24 -502.669175 0.301964 BFGS: 32 11:30:24 -502.672588 0.001901 BFGS: 33 11:30:24 -502.672588 0.000009 BFGS: 34 11:30:24 -502.672588 0.000000 Minimization converged after 34 steps. Maximum force component: 8.232374177787781e-30 eV/Angstrom Maximum stress component: 1.2213899692138e-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] [9.69824468e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [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 0.00000000e+00 9.69824468e-50] [7.75859575e-49 5.00000000e-01 0.00000000e+00] [1.01831569e-48 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[7.05517120075001, 7.903318042043975e-32, 6.739864562736134e-33], [1.0647199158434198e-32, 7.05517120075001, 4.148797122501756e-18], [5.565720622170607e-33, 4.1487971225018114e-18, 7.05517120075001]]) 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] [ 3.13062117e-30 -3.71036583e-30 -3.76834029e-30] [-2.27549779e-30 8.69343836e-49 1.47834888e-30] [ 3.88791263e-30 -4.40605942e-30 -4.63795728e-31] [-2.08708078e-30 -4.92782961e-30 -5.56554874e-30] [ 4.63795728e-30 -2.31897864e-31 6.95693592e-30] [ 4.29011049e-30 5.85542107e-30 1.39138718e-30] [ 1.85518291e-30 8.23237418e-30 2.31897864e-31] [ 4.61078175e-30 3.71036583e-30 4.23394772e-30] [ 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 = [-1.22138997e-11 -1.22138997e-11 -1.22138997e-11 -1.81706175e-28 4.95262382e-34 1.26902928e-50] energy per atom = -31.417036746065637 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0