element(s): ['Hg', 'Se'] 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: ['5.7951'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Hg', 'Se'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[5.7951, 0, 0], [0, 5.7951, 0], [0, 0, 5.7951]] ========================================= Step Time Energy fmax BFGS: 0 14:33:59 -14.233562 3.1990 BFGS: 1 14:33:59 -14.678720 3.2952 BFGS: 2 14:33:59 -15.181027 3.4026 BFGS: 3 14:33:59 -15.699588 3.5119 BFGS: 4 14:33:59 -16.234687 3.6230 BFGS: 5 14:33:59 -16.786574 3.7357 BFGS: 6 14:33:59 -17.355454 3.8495 BFGS: 7 14:33:59 -17.941480 3.9642 BFGS: 8 14:33:59 -18.544742 4.0793 BFGS: 9 14:33:59 -19.165256 4.1942 BFGS: 10 14:33:59 -19.802951 4.3082 BFGS: 11 14:33:59 -20.459972 4.4740 BFGS: 12 14:33:59 -21.139563 4.5867 BFGS: 13 14:33:59 -21.835826 4.6962 BFGS: 14 14:33:59 -22.548187 4.8011 BFGS: 15 14:33:59 -23.275882 4.9004 BFGS: 16 14:33:59 -24.017931 4.9923 BFGS: 17 14:33:59 -24.773101 5.0750 BFGS: 18 14:33:59 -25.539872 5.1465 BFGS: 19 14:33:59 -26.316386 5.2045 BFGS: 20 14:33:59 -27.100404 5.2461 BFGS: 21 14:33:59 -27.889242 5.2682 BFGS: 22 14:33:59 -28.679849 5.2684 BFGS: 23 14:33:59 -29.469086 5.2511 BFGS: 24 14:33:59 -30.253272 5.2070 BFGS: 25 14:33:59 -31.027587 5.1105 BFGS: 26 14:33:59 -31.784223 4.9701 BFGS: 27 14:33:59 -32.516081 4.7788 BFGS: 28 14:33:59 -33.214903 4.5282 BFGS: 29 14:33:59 -33.871100 4.2088 BFGS: 30 14:33:59 -34.473558 3.8097 BFGS: 31 14:33:59 -35.009432 3.3187 BFGS: 32 14:34:00 -35.463840 2.7210 BFGS: 33 14:34:00 -35.819606 2.0005 BFGS: 34 14:34:00 -36.058931 1.2396 BFGS: 35 14:34:00 -36.170575 0.2198 BFGS: 36 14:34:00 -36.173770 0.0237 BFGS: 37 14:34:00 -36.173807 0.0004 BFGS: 38 14:34:00 -36.173807 0.0000 BFGS: 39 14:34:00 -36.173807 0.0000 Minimization converged after 39 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.3060927573401674e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Hg', 'Hg', 'Hg', 'Hg', 'Se', 'Se', 'Se', 'Se'] 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 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 1.51261501e-49] [6.05046004e-49 5.00000000e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[4.523475977173014, -2.665415398610148e-32, -8.068902219287236e-33], [-2.760904742017868e-32, 4.523475977173014, 2.9681210821941917e-17], [1.7521170206764276e-32, 2.9681210821941905e-17, 4.523475977173015]]) 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 = [-1.30609276e-12 -1.30609276e-12 -1.30609276e-12 -7.37594879e-29 3.51392653e-34 2.56422467e-50] energy per atom = -4.521725848187479 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0