element(s): ['Hg', 'Te'] AFLOW prototype label: AB_cF8_225_a_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.1389'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Hg', 'Te'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[6.1389, 0, 0], [0, 6.1389, 0], [0, 0, 6.1389]] ========================================= Step Time Energy fmax BFGS: 0 12:12:08 -15.677019 3.527182 BFGS: 1 12:12:08 -16.214830 3.644059 BFGS: 2 12:12:08 -16.770361 3.763420 BFGS: 3 12:12:08 -17.343971 3.885080 BFGS: 4 12:12:08 -17.935988 4.008811 BFGS: 5 12:12:09 -18.546710 4.134880 BFGS: 6 12:12:09 -19.176451 4.261871 BFGS: 7 12:12:09 -19.825323 4.389900 BFGS: 8 12:12:09 -20.493448 4.518479 BFGS: 9 12:12:09 -21.181152 4.655685 BFGS: 10 12:12:09 -21.889137 4.783936 BFGS: 11 12:12:09 -22.616259 4.910698 BFGS: 12 12:12:09 -23.362228 5.046145 BFGS: 13 12:12:09 -24.128304 5.167513 BFGS: 14 12:12:09 -24.912245 5.284134 BFGS: 15 12:12:10 -25.713234 5.394543 BFGS: 16 12:12:10 -26.530213 5.497043 BFGS: 17 12:12:10 -27.361854 5.589674 BFGS: 18 12:12:10 -28.206509 5.670172 BFGS: 19 12:12:10 -29.062187 5.736139 BFGS: 20 12:12:10 -29.926452 5.784171 BFGS: 21 12:12:10 -30.796525 5.820376 BFGS: 22 12:12:10 -31.670085 5.822546 BFGS: 23 12:12:10 -32.542052 5.867093 BFGS: 24 12:12:10 -33.418187 5.808459 BFGS: 25 12:12:10 -34.282557 5.709145 BFGS: 26 12:12:10 -35.128555 5.562284 BFGS: 27 12:12:10 -35.948473 5.359999 BFGS: 28 12:12:10 -36.733334 5.093255 BFGS: 29 12:12:10 -37.472723 4.752992 BFGS: 30 12:12:10 -38.154722 4.324791 BFGS: 31 12:12:10 -38.765147 3.796253 BFGS: 32 12:12:10 -39.288054 3.161446 BFGS: 33 12:12:10 -39.705724 2.383550 BFGS: 34 12:12:11 -39.995399 1.451157 BFGS: 35 12:12:11 -40.132169 0.340612 BFGS: 36 12:12:11 -40.139165 0.039783 BFGS: 37 12:12:11 -40.139258 0.000928 BFGS: 38 12:12:11 -40.139258 0.000002 BFGS: 39 12:12:11 -40.139258 0.000000 Minimization converged after 39 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 8.592970133187984e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Hg', 'Hg', 'Hg', 'Hg', 'Te', 'Te', 'Te', 'Te'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.71923394e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.21964248e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [1.71577018e-48 1.60982124e-33 5.00000000e-01]] cellpar = Cell([[4.785450447247915, -5.106111652336674e-33, 3.294364379668806e-32], [-4.1346297134267493e-32, 4.785450447247915, 2.7133144521914436e-17], [-1.878856955292169e-32, 2.7133144521914485e-17, 4.785450447247914]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-8.59297013e-12 -8.59297013e-12 -8.59297013e-12 -9.47506848e-28 1.03048229e-59 3.64925698e-60] energy per atom = -5.017407298139116 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0