element(s): ['Hg', 'Te'] AFLOW prototype label: AB_hP6_152_a_b Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6566', '2.2328952', '0.35552537', '0.47219012'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Hg', 'Te'] representative atom coordinates = [[0.64447463 0. 0.33333333] [0.52780988 0. 0.83333333]] spacegroup = 152 cell = [[4.6566, 0, 0], [-2.3283, 4.0327338952626, 0], [0, 0, 10.3977]] ========================================= Step Time Energy fmax BFGS: 0 12:10:21 -9.733177 2.908765 BFGS: 1 12:10:21 -10.051125 2.993993 BFGS: 2 12:10:21 -10.445272 3.087512 BFGS: 3 12:10:21 -10.852677 3.181080 BFGS: 4 12:10:21 -11.274017 3.276199 BFGS: 5 12:10:21 -11.709670 3.370879 BFGS: 6 12:10:21 -12.160644 3.464822 BFGS: 7 12:10:21 -12.627688 3.567599 BFGS: 8 12:10:21 -13.111293 3.663138 BFGS: 9 12:10:21 -13.612862 3.762380 BFGS: 10 12:10:21 -14.133328 3.862902 BFGS: 11 12:10:21 -14.675981 3.974284 BFGS: 12 12:10:21 -15.239737 4.078861 BFGS: 13 12:10:21 -15.824893 4.187850 BFGS: 14 12:10:21 -16.433231 4.299277 BFGS: 15 12:10:21 -17.065026 4.414241 BFGS: 16 12:10:21 -17.719024 4.528703 BFGS: 17 12:10:21 -18.395218 4.699840 BFGS: 18 12:10:21 -19.088588 4.818455 BFGS: 19 12:10:21 -19.801927 4.940736 BFGS: 20 12:10:21 -20.534410 5.064566 BFGS: 21 12:10:21 -21.285585 5.194274 BFGS: 22 12:10:21 -22.055032 5.331679 BFGS: 23 12:10:21 -22.841637 5.477449 BFGS: 24 12:10:21 -23.644285 5.631270 BFGS: 25 12:10:21 -24.459749 5.801644 BFGS: 26 12:10:21 -25.280448 5.978651 BFGS: 27 12:10:21 -26.096926 6.150868 BFGS: 28 12:10:21 -26.893987 6.327181 BFGS: 29 12:10:21 -27.650261 6.478627 BFGS: 30 12:10:21 -28.360546 6.605962 BFGS: 31 12:10:21 -29.017072 6.694954 BFGS: 32 12:10:21 -29.616886 6.742931 BFGS: 33 12:10:21 -30.162308 6.742989 BFGS: 34 12:10:21 -30.654515 6.758979 BFGS: 35 12:10:22 -31.101530 6.715398 BFGS: 36 12:10:22 -31.510039 6.663295 BFGS: 37 12:10:22 -31.888395 6.631609 BFGS: 38 12:10:22 -32.246024 6.591149 BFGS: 39 12:10:22 -32.588445 6.548339 BFGS: 40 12:10:22 -32.921127 6.508549 BFGS: 41 12:10:22 -33.247865 6.467746 BFGS: 42 12:10:22 -33.571273 6.423763 BFGS: 43 12:10:22 -33.893136 6.383941 BFGS: 44 12:10:22 -34.215569 6.355728 BFGS: 45 12:10:22 -34.537905 6.312245 BFGS: 46 12:10:22 -34.860024 6.212282 BFGS: 47 12:10:22 -35.180979 6.094174 BFGS: 48 12:10:22 -35.500212 5.939924 BFGS: 49 12:10:22 -35.817128 5.786215 BFGS: 50 12:10:22 -36.131039 6.470995 BFGS: 51 12:10:22 -36.442532 7.165928 BFGS: 52 12:10:22 -36.749737 7.896744 BFGS: 53 12:10:22 -37.051446 8.640297 BFGS: 54 12:10:22 -37.346569 9.407787 BFGS: 55 12:10:22 -37.633597 10.177159 BFGS: 56 12:10:22 -37.911016 10.996073 BFGS: 57 12:10:22 -38.177212 11.738409 BFGS: 58 12:10:22 -38.431915 12.535005 BFGS: 59 12:10:22 -38.675536 13.137355 BFGS: 60 12:10:22 -38.913373 13.878145 BFGS: 61 12:10:22 -39.156385 14.134009 BFGS: 62 12:10:22 -39.446817 14.404238 BFGS: 63 12:10:22 -39.875968 13.751089 BFGS: 64 12:10:22 -40.646305 11.980879 BFGS: 65 12:10:22 -41.579421 11.213158 BFGS: 66 12:10:23 -42.532619 8.276993 BFGS: 67 12:10:23 -43.192348 4.716117 BFGS: 68 12:10:23 -43.518280 1.471601 BFGS: 69 12:10:23 -43.559446 0.238532 BFGS: 70 12:10:23 -43.560785 0.029963 BFGS: 71 12:10:23 -43.560827 0.012946 BFGS: 72 12:10:23 -43.560839 0.004349 BFGS: 73 12:10:23 -43.560840 0.001323 BFGS: 74 12:10:23 -43.560840 0.000145 BFGS: 75 12:10:23 -43.560840 0.000016 BFGS: 76 12:10:23 -43.560840 0.000003 BFGS: 77 12:10:23 -43.560840 0.000000 BFGS: 78 12:10:23 -43.560840 0.000000 BFGS: 79 12:10:23 -43.560840 0.000000 BFGS: 80 12:10:23 -43.560840 0.000000 Minimization converged after 80 steps. Maximum force component: 1.2625361424021327e-09 eV/Angstrom Maximum stress component: 1.8870381287157866e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Hg', 'Hg', 'Hg', 'Te', 'Te', 'Te'] basis = [[6.66666667e-01 4.42873537e-33 3.33333330e-01] [1.00000000e+00 6.66666667e-01 6.66666663e-01] [3.33333333e-01 3.33333333e-01 9.99999997e-01] [6.66666667e-01 0.00000000e+00 8.33333330e-01] [1.00000000e+00 6.66666667e-01 1.66666663e-01] [3.33333333e-01 3.33333333e-01 4.99999997e-01]] cellpar = Cell([[4.0054685441891635, 3.316714978084597e-17, 1.9858199141740604e-35], [-2.0027342720945818, 3.4688375133272893, 4.078671122199052e-35], [5.982949313130701e-35, 1.3462852115903583e-34, 4.905677056828273]]) forces = [[-1.26253614e-09 -1.04553009e-26 -6.25936613e-45] [ 6.31268071e-10 -1.09338837e-09 -1.28560982e-44] [ 6.31268071e-10 1.09338837e-09 3.22491404e-31] [-8.22011277e-10 -6.80663719e-27 -4.07534436e-45] [ 4.11005638e-10 -7.11882648e-10 -8.37034075e-45] [ 4.11005638e-10 7.11882648e-10 -1.28996561e-30]] stress = [ 1.18597059e-10 1.18597059e-10 -1.88703813e-10 1.93155145e-33 -2.52927846e-45 6.51137529e-26] energy per atom = -7.2601399657052825 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_hP6_152_a_b, while relaxed is AB_cP2_221_a_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.