element(s): ['Hg'] AFLOW prototype label: A_hR1_166_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.9368596', '1.6010937'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Hg'] representative atom coordinates = [[0 0 0]] spacegroup = 166 cell = [[3.9369, 0, 0], [-1.96845, 3.409455412159, 0], [0, 0, 6.3033]] ========================================= Step Time Energy fmax BFGS: 0 16:45:38 -0.386535 0.238230 BFGS: 1 16:45:38 -0.388628 0.239281 BFGS: 2 16:45:38 -0.420571 0.255124 BFGS: 3 16:45:38 -0.454769 0.269532 BFGS: 4 16:45:38 -0.491143 0.282185 BFGS: 5 16:45:38 -0.529548 0.291979 BFGS: 6 16:45:38 -0.569822 0.297663 BFGS: 7 16:45:38 -0.611490 0.303661 BFGS: 8 16:45:38 -0.653741 0.310051 BFGS: 9 16:45:38 -0.695358 0.307539 BFGS: 10 16:45:38 -0.734582 0.293669 BFGS: 11 16:45:38 -0.768738 0.260917 BFGS: 12 16:45:38 -0.793932 0.201211 BFGS: 13 16:45:38 -0.804235 0.212364 BFGS: 14 16:45:38 -0.805115 0.206398 BFGS: 15 16:45:38 -0.819734 0.163937 BFGS: 16 16:45:38 -0.834497 0.200025 BFGS: 17 16:45:38 -0.849280 0.244196 BFGS: 18 16:45:38 -0.864020 0.285305 BFGS: 19 16:45:38 -0.878660 0.323703 BFGS: 20 16:45:38 -0.893167 0.359285 BFGS: 21 16:45:38 -0.907467 0.392843 BFGS: 22 16:45:38 -0.921554 0.422204 BFGS: 23 16:45:38 -0.935337 0.448004 BFGS: 24 16:45:38 -0.948764 0.470294 BFGS: 25 16:45:38 -0.961748 0.487677 BFGS: 26 16:45:38 -0.974217 0.499694 BFGS: 27 16:45:38 -0.986039 0.507041 BFGS: 28 16:45:38 -0.997012 0.506231 BFGS: 29 16:45:38 -1.006899 0.496790 BFGS: 30 16:45:38 -1.015432 0.476641 BFGS: 31 16:45:38 -1.022223 0.443650 BFGS: 32 16:45:38 -1.026874 0.392903 BFGS: 33 16:45:38 -1.029259 0.358274 BFGS: 34 16:45:38 -1.031543 0.359488 BFGS: 35 16:45:38 -1.062542 0.351679 BFGS: 36 16:45:38 -1.080957 0.327329 BFGS: 37 16:45:38 -1.096519 0.292435 BFGS: 38 16:45:39 -1.110074 0.247890 BFGS: 39 16:45:39 -1.121174 0.192319 BFGS: 40 16:45:39 -1.129228 0.121830 BFGS: 41 16:45:39 -1.133580 0.038954 BFGS: 42 16:45:39 -1.134176 0.010860 BFGS: 43 16:45:39 -1.134201 0.002865 BFGS: 44 16:45:39 -1.134202 0.000079 BFGS: 45 16:45:39 -1.134202 0.000003 BFGS: 46 16:45:39 -1.134202 0.000000 BFGS: 47 16:45:39 -1.134202 0.000000 Minimization converged after 47 steps. Maximum force component: 2.411489768040784e-31 eV/Angstrom Maximum stress component: 3.587596488436809e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Hg', 'Hg', 'Hg'] basis = [[2.75865976e-32 2.99130374e-32 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01]] cellpar = Cell([[2.5672834246850362, 1.1693342268361012e-16, 3.1967793161683667e-16], [-1.2836417123425181, 2.223332664491954, 8.558863767462332e-16], [7.738216153401746e-16, 3.2844551173506495e-15, 6.288534415339474]]) forces = [[ 2.63701761e-33 -1.52248283e-33 -2.41148977e-31] [-2.11957507e-47 -8.99645221e-47 -1.72249269e-31] [-2.96740510e-47 -1.25950331e-46 -2.41148977e-31]] stress = [ 3.58759649e-11 3.58759649e-11 1.99135946e-11 -1.94374050e-25 -6.45850114e-26 -3.27632755e-26] energy per atom = -0.3780674237443047 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hR1_166_a, while relaxed is A_cF4_225_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.