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 15:49:31 -12.354945 2.813849 BFGS: 1 15:49:31 -12.698835 2.889679 BFGS: 2 15:49:31 -13.139482 2.985962 BFGS: 3 15:49:31 -13.594727 3.084306 BFGS: 4 15:49:31 -14.064869 3.184557 BFGS: 5 15:49:31 -14.550197 3.286712 BFGS: 6 15:49:31 -15.050946 3.390171 BFGS: 7 15:49:31 -15.567308 3.494829 BFGS: 8 15:49:31 -16.099438 3.600344 BFGS: 9 15:49:31 -16.649868 3.734032 BFGS: 10 15:49:31 -17.218020 3.841281 BFGS: 11 15:49:31 -17.802226 3.947998 BFGS: 12 15:49:31 -18.402360 4.053520 BFGS: 13 15:49:31 -19.018184 4.157069 BFGS: 14 15:49:31 -19.649336 4.257736 BFGS: 15 15:49:31 -20.296873 4.366395 BFGS: 16 15:49:31 -20.958826 4.459735 BFGS: 17 15:49:31 -21.634303 4.545400 BFGS: 18 15:49:31 -22.322037 4.622878 BFGS: 19 15:49:32 -23.020662 4.690274 BFGS: 20 15:49:32 -23.728507 4.745403 BFGS: 21 15:49:32 -24.443545 4.785747 BFGS: 22 15:49:32 -25.163347 4.808410 BFGS: 23 15:49:32 -25.885018 4.810056 BFGS: 24 15:49:32 -26.605123 4.786856 BFGS: 25 15:49:32 -27.324834 4.796518 BFGS: 26 15:49:32 -28.038882 4.725786 BFGS: 27 15:49:32 -28.739088 4.603121 BFGS: 28 15:49:32 -29.417495 4.433945 BFGS: 29 15:49:32 -30.066566 4.210628 BFGS: 30 15:49:32 -30.677540 3.924412 BFGS: 31 15:49:32 -31.240245 3.565246 BFGS: 32 15:49:32 -31.742892 3.121587 BFGS: 33 15:49:32 -32.171840 2.581190 BFGS: 34 15:49:32 -32.511461 1.926883 BFGS: 35 15:49:32 -32.743387 1.142132 BFGS: 36 15:49:32 -32.846579 0.206844 BFGS: 37 15:49:32 -32.849659 0.022573 BFGS: 38 15:49:32 -32.849695 0.000384 BFGS: 39 15:49:32 -32.849695 0.000001 BFGS: 40 15:49:32 -32.849695 0.000000 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