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 15:55:58 -9.733177 2.9088 BFGS: 1 15:55:58 -10.051125 2.9940 BFGS: 2 15:55:58 -10.445272 3.0875 BFGS: 3 15:55:58 -10.852677 3.1811 BFGS: 4 15:55:58 -11.274017 3.2762 BFGS: 5 15:55:58 -11.709670 3.3709 BFGS: 6 15:55:58 -12.160644 3.4648 BFGS: 7 15:55:58 -12.627688 3.5676 BFGS: 8 15:55:58 -13.111293 3.6631 BFGS: 9 15:55:58 -13.612862 3.7624 BFGS: 10 15:55:58 -14.133328 3.8629 BFGS: 11 15:55:58 -14.675981 3.9743 BFGS: 12 15:55:58 -15.239737 4.0789 BFGS: 13 15:55:58 -15.824893 4.1879 BFGS: 14 15:55:58 -16.433231 4.2993 BFGS: 15 15:55:58 -17.065026 4.4142 BFGS: 16 15:55:58 -17.719024 4.5287 BFGS: 17 15:55:58 -18.395218 4.6998 BFGS: 18 15:55:58 -19.088588 4.8185 BFGS: 19 15:55:58 -19.801927 4.9407 BFGS: 20 15:55:59 -20.534410 5.0646 BFGS: 21 15:55:59 -21.285585 5.1943 BFGS: 22 15:55:59 -22.055032 5.3317 BFGS: 23 15:55:59 -22.841637 5.4774 BFGS: 24 15:55:59 -23.644285 5.6313 BFGS: 25 15:55:59 -24.459749 5.8016 BFGS: 26 15:55:59 -25.280448 5.9787 BFGS: 27 15:55:59 -26.096926 6.1509 BFGS: 28 15:55:59 -26.893987 6.3272 BFGS: 29 15:55:59 -27.650261 6.4786 BFGS: 30 15:55:59 -28.360546 6.6060 BFGS: 31 15:55:59 -29.017072 6.6950 BFGS: 32 15:55:59 -29.616886 6.7429 BFGS: 33 15:55:59 -30.162308 6.7430 BFGS: 34 15:55:59 -30.654515 6.7590 BFGS: 35 15:55:59 -31.101530 6.7154 BFGS: 36 15:55:59 -31.510039 6.6633 BFGS: 37 15:55:59 -31.888395 6.6316 BFGS: 38 15:55:59 -32.246024 6.5911 BFGS: 39 15:55:59 -32.588445 6.5483 BFGS: 40 15:55:59 -32.921127 6.5085 BFGS: 41 15:55:59 -33.247865 6.4677 BFGS: 42 15:55:59 -33.571273 6.4238 BFGS: 43 15:55:59 -33.893136 6.3839 BFGS: 44 15:55:59 -34.215569 6.3557 BFGS: 45 15:55:59 -34.537905 6.3122 BFGS: 46 15:55:59 -34.860024 6.2123 BFGS: 47 15:55:59 -35.180979 6.0942 BFGS: 48 15:55:59 -35.500212 5.9399 BFGS: 49 15:55:59 -35.817128 5.7862 BFGS: 50 15:55:59 -36.131039 6.4710 BFGS: 51 15:56:00 -36.442532 7.1659 BFGS: 52 15:56:00 -36.749737 7.8967 BFGS: 53 15:56:00 -37.051446 8.6403 BFGS: 54 15:56:00 -37.346569 9.4078 BFGS: 55 15:56:00 -37.633597 10.1772 BFGS: 56 15:56:00 -37.911016 10.9961 BFGS: 57 15:56:00 -38.177212 11.7384 BFGS: 58 15:56:00 -38.431915 12.5350 BFGS: 59 15:56:00 -38.675536 13.1374 BFGS: 60 15:56:00 -38.913373 13.8781 BFGS: 61 15:56:00 -39.156385 14.1340 BFGS: 62 15:56:00 -39.446817 14.4042 BFGS: 63 15:56:00 -39.875968 13.7511 BFGS: 64 15:56:00 -40.646305 11.9809 BFGS: 65 15:56:00 -41.579421 11.2132 BFGS: 66 15:56:00 -42.532619 8.2770 BFGS: 67 15:56:00 -43.192348 4.7161 BFGS: 68 15:56:00 -43.518280 1.4716 BFGS: 69 15:56:01 -43.559446 0.2385 BFGS: 70 15:56:01 -43.560785 0.0300 BFGS: 71 15:56:01 -43.560827 0.0129 BFGS: 72 15:56:01 -43.560839 0.0043 BFGS: 73 15:56:01 -43.560840 0.0013 BFGS: 74 15:56:01 -43.560840 0.0001 BFGS: 75 15:56:01 -43.560840 0.0000 BFGS: 76 15:56:01 -43.560840 0.0000 BFGS: 77 15:56:01 -43.560840 0.0000 BFGS: 78 15:56:01 -43.560840 0.0000 BFGS: 79 15:56:01 -43.560840 0.0000 BFGS: 80 15:56:01 -43.560840 0.0000 Minimization converged after 80 steps. Maximum force component: 1.2625471732234788e-09 eV/Angstrom Maximum stress component: 1.8870609342790154e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Hg', 'Hg', 'Hg', 'Te', 'Te', 'Te'] basis = [[6.66666667e-01 1.37687439e-32 3.33333330e-01] [1.00000000e+00 6.66666667e-01 6.66666663e-01] [3.33333333e-01 3.33333333e-01 9.99999997e-01] [6.66666667e-01 2.35397626e-32 8.33333330e-01] [1.00000000e+00 6.66666667e-01 1.66666663e-01] [3.33333333e-01 3.33333333e-01 4.99999997e-01]] cellpar = Cell([[4.005468544189163, -1.8726743865974015e-17, 1.7777943044055234e-36], [-2.0027342720945813, 3.4688375133272866, 5.465083709405534e-36], [4.02664185240547e-36, 4.5816105569366346e-36, 4.905677056828273]]) forces = [[-1.26254717e-09 5.90460377e-27 1.28996561e-30] [ 6.31273587e-10 -1.09339793e-09 -1.72262643e-45] [ 6.31273587e-10 1.09339793e-09 -3.22491404e-31] [-8.22032844e-10 3.84324539e-27 -2.57993123e-30] [ 4.11016422e-10 -7.11901325e-10 -1.12158621e-45] [ 4.11016422e-10 7.11901325e-10 -2.57993123e-30]] stress = [ 1.18590792e-10 1.18590792e-10 -1.88706093e-10 -3.64697560e-47 -1.07591197e-46 1.01560136e-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.