element(s): ['Hg', 'Se'] AFLOW prototype label: AB_hP6_154_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: ['4.4068', '2.2402197', '0.31834337', '0.48778232'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Hg', 'Se'] representative atom coordinates = [[0.31834337 0. 0.66666667] [0.48778232 0. 0.16666667]] spacegroup = 154 cell = [[4.4068, 0, 0], [-2.2034, 3.8164007493973, 0], [0, 0, 9.8722]] ========================================= Step Time Energy fmax BFGS: 0 13:09:35 -8.665674 2.422520 BFGS: 1 13:09:35 -8.889829 2.463765 BFGS: 2 13:09:35 -9.223075 2.523459 BFGS: 3 13:09:35 -9.568793 2.587817 BFGS: 4 13:09:35 -9.929427 2.660951 BFGS: 5 13:09:35 -10.305952 2.736889 BFGS: 6 13:09:35 -10.700287 2.805389 BFGS: 7 13:09:35 -11.113315 2.881220 BFGS: 8 13:09:35 -11.547036 2.962913 BFGS: 9 13:09:35 -12.003630 3.053931 BFGS: 10 13:09:35 -12.484982 3.155480 BFGS: 11 13:09:36 -12.992457 3.276773 BFGS: 12 13:09:36 -13.527313 3.399589 BFGS: 13 13:09:36 -14.090326 3.533280 BFGS: 14 13:09:36 -14.680940 3.675101 BFGS: 15 13:09:36 -15.298985 3.825752 BFGS: 16 13:09:36 -15.943788 3.983946 BFGS: 17 13:09:36 -16.614837 4.163889 BFGS: 18 13:09:36 -17.309376 4.345039 BFGS: 19 13:09:36 -18.027934 4.522999 BFGS: 20 13:09:36 -18.768375 4.697429 BFGS: 21 13:09:36 -19.526554 4.875545 BFGS: 22 13:09:36 -20.300863 5.050421 BFGS: 23 13:09:36 -21.083168 5.215991 BFGS: 24 13:09:36 -21.866707 5.372387 BFGS: 25 13:09:36 -22.642450 5.515542 BFGS: 26 13:09:36 -23.399760 5.705968 BFGS: 27 13:09:36 -24.116733 5.810415 BFGS: 28 13:09:36 -24.791910 5.892609 BFGS: 29 13:09:36 -25.418479 5.952811 BFGS: 30 13:09:36 -25.992864 5.992545 BFGS: 31 13:09:36 -26.514821 6.007015 BFGS: 32 13:09:36 -26.988237 6.010510 BFGS: 33 13:09:37 -27.419574 6.017884 BFGS: 34 13:09:37 -27.816100 6.018284 BFGS: 35 13:09:37 -28.186116 6.030116 BFGS: 36 13:09:38 -28.537115 6.064479 BFGS: 37 13:09:38 -28.876374 6.121517 BFGS: 38 13:09:38 -29.208355 6.174293 BFGS: 39 13:09:38 -29.536022 6.237495 BFGS: 40 13:09:38 -29.861596 6.307592 BFGS: 41 13:09:38 -30.186414 6.383736 BFGS: 42 13:09:39 -30.511117 6.462412 BFGS: 43 13:09:39 -30.835578 6.533936 BFGS: 44 13:09:39 -31.159661 6.599424 BFGS: 45 13:09:39 -31.484842 6.718868 BFGS: 46 13:09:40 -31.812068 6.821370 BFGS: 47 13:09:40 -32.149960 6.883705 BFGS: 48 13:09:41 -32.461351 6.858073 BFGS: 49 13:09:41 -33.000078 7.273103 BFGS: 50 13:09:42 -33.681620 7.990136 BFGS: 51 13:09:42 -34.421514 8.763989 BFGS: 52 13:09:42 -35.400069 10.100263 BFGS: 53 13:09:43 -36.057354 10.541680 BFGS: 54 13:09:43 -36.716409 10.908556 BFGS: 55 13:09:43 -37.409627 11.239867 BFGS: 56 13:09:44 -38.097972 11.434628 BFGS: 57 13:09:44 -38.812886 11.562403 BFGS: 58 13:09:44 -39.496528 11.440785 BFGS: 59 13:09:44 -40.209251 11.203940 BFGS: 60 13:09:45 -40.899816 10.726812 BFGS: 61 13:09:45 -41.575176 9.932598 BFGS: 62 13:09:45 -42.207651 8.596280 BFGS: 63 13:09:46 -42.786535 6.701776 BFGS: 64 13:09:46 -43.254369 3.977565 BFGS: 65 13:09:46 -43.545144 1.013964 BFGS: 66 13:09:47 -43.576957 0.290264 BFGS: 67 13:09:47 -43.581002 0.236027 BFGS: 68 13:09:47 -43.583040 0.090046 BFGS: 69 13:09:48 -43.583093 0.019403 BFGS: 70 13:09:48 -43.583096 0.000357 BFGS: 71 13:09:48 -43.583096 0.000018 BFGS: 72 13:09:48 -43.583096 0.000000 BFGS: 73 13:09:49 -43.583096 0.000000 BFGS: 74 13:09:49 -43.583096 0.000000 Minimization converged after 74 steps. Maximum force component: 6.31031590676077e-10 eV/Angstrom Maximum stress component: 3.68626079591121e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Hg', 'Hg', 'Hg', 'Se', 'Se', 'Se'] basis = [[3.33333333e-01 1.34654425e-32 6.66666670e-01] [1.00000000e+00 3.33333333e-01 3.33333337e-01] [6.66666667e-01 6.66666667e-01 3.33333338e-09] [3.33333333e-01 0.00000000e+00 1.66666670e-01] [1.00000000e+00 3.33333333e-01 8.33333337e-01] [6.66666667e-01 6.66666667e-01 5.00000003e-01]] cellpar = Cell([[3.706310206377667, -5.827271670770112e-17, -1.339811734919779e-35], [-1.8531551031888336, 3.2097587930286053, -2.603409325664523e-35], [-4.143123122296671e-35, -1.1998758542966274e-34, 4.5392844170314985]]) forces = [[ 6.31031591e-10 -9.92143751e-27 -2.28114616e-45] [-3.15515795e-10 5.46489388e-10 -4.77448535e-30] [-3.15515795e-10 -5.46489388e-10 -4.77448535e-30] [ 5.54968454e-10 -8.72552962e-27 -1.19362134e-30] [-2.77484227e-10 4.80616779e-10 -3.89824372e-45] [-2.77484227e-10 -4.80616779e-10 2.38724268e-30]] stress = [ 3.68626080e-11 3.68626080e-11 -1.12480893e-11 1.26914551e-45 4.37634057e-46 2.12379881e-26] energy per atom = -7.263849274457289 =============================================== 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_154_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.