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 14:33:59 -15.677019 3.5272 BFGS: 1 14:33:59 -16.214830 3.6441 BFGS: 2 14:33:59 -16.770361 3.7634 BFGS: 3 14:33:59 -17.343971 3.8851 BFGS: 4 14:33:59 -17.935988 4.0088 BFGS: 5 14:33:59 -18.546710 4.1349 BFGS: 6 14:33:59 -19.176451 4.2619 BFGS: 7 14:33:59 -19.825323 4.3899 BFGS: 8 14:33:59 -20.493448 4.5185 BFGS: 9 14:33:59 -21.181152 4.6557 BFGS: 10 14:33:59 -21.889137 4.7839 BFGS: 11 14:33:59 -22.616259 4.9107 BFGS: 12 14:33:59 -23.362228 5.0461 BFGS: 13 14:33:59 -24.128304 5.1675 BFGS: 14 14:33:59 -24.912245 5.2841 BFGS: 15 14:33:59 -25.713234 5.3945 BFGS: 16 14:33:59 -26.530213 5.4970 BFGS: 17 14:33:59 -27.361854 5.5897 BFGS: 18 14:33:59 -28.206509 5.6702 BFGS: 19 14:33:59 -29.062187 5.7361 BFGS: 20 14:33:59 -29.926452 5.7842 BFGS: 21 14:33:59 -30.796525 5.8204 BFGS: 22 14:33:59 -31.670085 5.8225 BFGS: 23 14:33:59 -32.542052 5.8671 BFGS: 24 14:33:59 -33.418187 5.8085 BFGS: 25 14:33:59 -34.282557 5.7091 BFGS: 26 14:33:59 -35.128555 5.5623 BFGS: 27 14:33:59 -35.948473 5.3600 BFGS: 28 14:33:59 -36.733334 5.0933 BFGS: 29 14:33:59 -37.472723 4.7530 BFGS: 30 14:33:59 -38.154722 4.3248 BFGS: 31 14:33:59 -38.765147 3.7963 BFGS: 32 14:33:59 -39.288054 3.1614 BFGS: 33 14:33:59 -39.705724 2.3835 BFGS: 34 14:34:00 -39.995399 1.4512 BFGS: 35 14:34:00 -40.132169 0.3406 BFGS: 36 14:34:00 -40.139165 0.0398 BFGS: 37 14:34:00 -40.139258 0.0009 BFGS: 38 14:34:00 -40.139258 0.0000 BFGS: 39 14:34:00 -40.139258 0.0000 Minimization converged after 39 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 8.592944817516037e-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 9.65892745e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.28785699e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.91885461e-66 0.00000000e+00] [5.71923394e-49 5.00000000e-01 3.21964248e-34] [0.00000000e+00 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[4.785450447247915, 4.1958582819472736e-32, 3.2963500970543935e-32], [-2.974322730845392e-32, 4.785450447247915, 1.6055618179623838e-17], [-9.551518157286493e-32, 1.605561817962394e-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 = [-8.59294482e-12 -8.59294482e-12 -8.59294482e-12 1.40705572e-27 2.24266069e-35 2.92318259e-51] energy per atom = -5.0174072981391165 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0