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 16:06:51 -219.032688 166.0661 BFGS: 1 16:06:51 -243.135908 155.4028 BFGS: 2 16:06:52 -265.680659 145.2820 BFGS: 3 16:06:52 -286.748971 135.7376 BFGS: 4 16:06:53 -306.419897 126.6210 BFGS: 5 16:06:54 -324.758577 117.9704 BFGS: 6 16:06:55 -341.835799 109.8836 BFGS: 7 16:06:55 -357.729013 102.0943 BFGS: 8 16:06:56 -372.484108 94.7053 BFGS: 9 16:06:57 -386.159649 87.6970 BFGS: 10 16:06:58 -398.811318 81.0507 BFGS: 11 16:06:58 -410.492062 74.7485 BFGS: 12 16:06:59 -421.252228 68.7736 BFGS: 13 16:07:00 -431.139690 63.1098 BFGS: 14 16:07:00 -440.199976 57.7421 BFGS: 15 16:07:00 -448.476384 52.6558 BFGS: 16 16:07:01 -456.010605 47.8665 BFGS: 17 16:07:02 -462.845129 43.3018 BFGS: 18 16:07:02 -469.013264 38.9793 BFGS: 19 16:07:03 -474.550434 34.8871 BFGS: 20 16:07:04 -479.490330 31.0138 BFGS: 21 16:07:05 -483.868082 27.3940 BFGS: 22 16:07:05 -487.714695 23.9263 BFGS: 23 16:07:06 -491.055407 20.6471 BFGS: 24 16:07:07 -493.917793 17.5472 BFGS: 25 16:07:07 -496.328079 14.6177 BFGS: 26 16:07:08 -498.317879 11.9213 BFGS: 27 16:07:08 -499.908107 9.3068 BFGS: 28 16:07:09 -501.117255 6.8390 BFGS: 29 16:07:09 -501.966785 4.5107 BFGS: 30 16:07:10 -502.477110 2.3152 BFGS: 31 16:07:11 -502.669175 0.3020 BFGS: 32 16:07:12 -502.672588 0.0019 BFGS: 33 16:07:12 -502.672588 0.0000 BFGS: 34 16:07:13 -502.672588 0.0000 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