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 12:10:43 -12.354945 2.813849 BFGS: 1 12:10:43 -12.698835 2.889679 BFGS: 2 12:10:43 -13.139482 2.985962 BFGS: 3 12:10:44 -13.594727 3.084306 BFGS: 4 12:10:44 -14.064869 3.184557 BFGS: 5 12:10:44 -14.550197 3.286712 BFGS: 6 12:10:44 -15.050946 3.390171 BFGS: 7 12:10:44 -15.567308 3.494829 BFGS: 8 12:10:44 -16.099438 3.600344 BFGS: 9 12:10:44 -16.649868 3.734032 BFGS: 10 12:10:44 -17.218020 3.841281 BFGS: 11 12:10:44 -17.802226 3.947998 BFGS: 12 12:10:44 -18.402360 4.053520 BFGS: 13 12:10:44 -19.018184 4.157069 BFGS: 14 12:10:44 -19.649336 4.257736 BFGS: 15 12:10:44 -20.296873 4.366395 BFGS: 16 12:10:44 -20.958826 4.459735 BFGS: 17 12:10:44 -21.634303 4.545400 BFGS: 18 12:10:44 -22.322037 4.622878 BFGS: 19 12:10:44 -23.020662 4.690274 BFGS: 20 12:10:44 -23.728507 4.745403 BFGS: 21 12:10:44 -24.443545 4.785747 BFGS: 22 12:10:44 -25.163347 4.808410 BFGS: 23 12:10:45 -25.885018 4.810056 BFGS: 24 12:10:45 -26.605123 4.786856 BFGS: 25 12:10:45 -27.324834 4.796518 BFGS: 26 12:10:45 -28.038882 4.725786 BFGS: 27 12:10:45 -28.739088 4.603121 BFGS: 28 12:10:45 -29.417495 4.433945 BFGS: 29 12:10:45 -30.066566 4.210628 BFGS: 30 12:10:45 -30.677540 3.924412 BFGS: 31 12:10:45 -31.240245 3.565246 BFGS: 32 12:10:45 -31.742892 3.121587 BFGS: 33 12:10:45 -32.171840 2.581190 BFGS: 34 12:10:45 -32.511461 1.926883 BFGS: 35 12:10:46 -32.743387 1.142132 BFGS: 36 12:10:46 -32.846579 0.206844 BFGS: 37 12:10:47 -32.849659 0.022573 BFGS: 38 12:10:47 -32.849695 0.000384 BFGS: 39 12:10:48 -32.849695 0.000001 BFGS: 40 12:10:48 -32.849695 0.000000 Minimization converged after 40 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.642259889756156e-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] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.56427385e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 9.80175308e-34] [0.00000000e+00 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[4.322742924495848, -3.1535099660042176e-33, -3.6979363200307836e-32], [2.2641028508350789e-32, 4.322742924495848, -3.496222940609153e-18], [-1.0180079199519405e-31, -3.4962229406090925e-18, 4.322742924495848]]) 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 = [-1.64225989e-12 -1.64225989e-12 -1.64225989e-12 -9.30647260e-28 -2.95207418e-59 6.53472505e-61] energy per atom = -4.106211910070002 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0