element(s): ['Hg', 'S'] 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: ['5.5779'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Hg', 'S'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[5.5779, 0, 0], [0, 5.5779, 0], [0, 0, 5.5779]] ========================================= Step Time Energy fmax BFGS: 0 14:33:58 -12.354945 2.8138 BFGS: 1 14:33:58 -12.698835 2.8897 BFGS: 2 14:33:58 -13.139482 2.9860 BFGS: 3 14:33:58 -13.594727 3.0843 BFGS: 4 14:33:58 -14.064869 3.1846 BFGS: 5 14:33:58 -14.550197 3.2867 BFGS: 6 14:33:58 -15.050946 3.3902 BFGS: 7 14:33:59 -15.567308 3.4948 BFGS: 8 14:33:59 -16.099438 3.6003 BFGS: 9 14:33:59 -16.649868 3.7340 BFGS: 10 14:33:59 -17.218020 3.8413 BFGS: 11 14:33:59 -17.802226 3.9480 BFGS: 12 14:33:59 -18.402360 4.0535 BFGS: 13 14:33:59 -19.018184 4.1571 BFGS: 14 14:33:59 -19.649336 4.2577 BFGS: 15 14:33:59 -20.296873 4.3664 BFGS: 16 14:33:59 -20.958826 4.4597 BFGS: 17 14:33:59 -21.634303 4.5454 BFGS: 18 14:33:59 -22.322037 4.6229 BFGS: 19 14:33:59 -23.020662 4.6903 BFGS: 20 14:33:59 -23.728507 4.7454 BFGS: 21 14:33:59 -24.443545 4.7857 BFGS: 22 14:33:59 -25.163347 4.8084 BFGS: 23 14:33:59 -25.885018 4.8101 BFGS: 24 14:33:59 -26.605123 4.7869 BFGS: 25 14:33:59 -27.324834 4.7965 BFGS: 26 14:33:59 -28.038882 4.7258 BFGS: 27 14:33:59 -28.739088 4.6031 BFGS: 28 14:33:59 -29.417495 4.4339 BFGS: 29 14:33:59 -30.066566 4.2106 BFGS: 30 14:33:59 -30.677540 3.9244 BFGS: 31 14:33:59 -31.240245 3.5652 BFGS: 32 14:33:59 -31.742892 3.1216 BFGS: 33 14:33:59 -32.171840 2.5812 BFGS: 34 14:33:59 -32.511461 1.9269 BFGS: 35 14:34:00 -32.743387 1.1421 BFGS: 36 14:34:00 -32.846579 0.2068 BFGS: 37 14:34:00 -32.849659 0.0226 BFGS: 38 14:34:00 -32.849695 0.0004 BFGS: 39 14:34:00 -32.849695 0.0000 BFGS: 40 14:34:00 -32.849695 0.0000 Minimization converged after 40 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.644677601914571e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Hg', 'Hg', 'Hg', 'Hg', 'S', 'S', 'S', 'S'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.33142223e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.85141908e-33 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] [6.33142223e-49 5.00000000e-01 0.00000000e+00] [6.33142223e-49 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[4.322742924495847, -2.6519536253810595e-32, 2.233901289255257e-32], [-3.659185023521699e-32, 4.322742924495846, -1.1877441356731266e-16], [3.9280757661609436e-32, -1.1877441356731263e-16, 4.322742924495847]]) 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 = [-1.64467760e-12 -1.64467760e-12 -1.64467760e-12 -4.07682832e-28 3.36509595e-60 -1.99951474e-60] energy per atom = -4.106211910070001 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0