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 15:51:40 -0.386535 0.2382 BFGS: 1 15:51:40 -0.388628 0.2393 BFGS: 2 15:51:40 -0.420571 0.2551 BFGS: 3 15:51:40 -0.454769 0.2695 BFGS: 4 15:51:40 -0.491143 0.2822 BFGS: 5 15:51:40 -0.529548 0.2920 BFGS: 6 15:51:40 -0.569822 0.2977 BFGS: 7 15:51:40 -0.611490 0.3037 BFGS: 8 15:51:40 -0.653741 0.3101 BFGS: 9 15:51:40 -0.695358 0.3075 BFGS: 10 15:51:40 -0.734582 0.2937 BFGS: 11 15:51:40 -0.768738 0.2609 BFGS: 12 15:51:40 -0.793932 0.2012 BFGS: 13 15:51:40 -0.804235 0.2124 BFGS: 14 15:51:40 -0.805115 0.2064 BFGS: 15 15:51:40 -0.819734 0.1639 BFGS: 16 15:51:40 -0.834497 0.2000 BFGS: 17 15:51:40 -0.849280 0.2442 BFGS: 18 15:51:40 -0.864020 0.2853 BFGS: 19 15:51:41 -0.878660 0.3237 BFGS: 20 15:51:41 -0.893167 0.3593 BFGS: 21 15:51:41 -0.907467 0.3928 BFGS: 22 15:51:41 -0.921554 0.4222 BFGS: 23 15:51:41 -0.935337 0.4480 BFGS: 24 15:51:41 -0.948764 0.4703 BFGS: 25 15:51:41 -0.961748 0.4877 BFGS: 26 15:51:41 -0.974217 0.4997 BFGS: 27 15:51:41 -0.986039 0.5070 BFGS: 28 15:51:41 -0.997012 0.5062 BFGS: 29 15:51:41 -1.006899 0.4968 BFGS: 30 15:51:41 -1.015432 0.4766 BFGS: 31 15:51:41 -1.022223 0.4436 BFGS: 32 15:51:41 -1.026874 0.3929 BFGS: 33 15:51:41 -1.029259 0.3583 BFGS: 34 15:51:41 -1.031543 0.3595 BFGS: 35 15:51:41 -1.062542 0.3517 BFGS: 36 15:51:41 -1.080957 0.3273 BFGS: 37 15:51:41 -1.096519 0.2924 BFGS: 38 15:51:41 -1.110074 0.2479 BFGS: 39 15:51:41 -1.121174 0.1923 BFGS: 40 15:51:41 -1.129228 0.1218 BFGS: 41 15:51:41 -1.133580 0.0390 BFGS: 42 15:51:41 -1.134176 0.0109 BFGS: 43 15:51:41 -1.134201 0.0029 BFGS: 44 15:51:41 -1.134202 0.0001 BFGS: 45 15:51:41 -1.134202 0.0000 BFGS: 46 15:51:41 -1.134202 0.0000 BFGS: 47 15:51:41 -1.134202 0.0000 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.