element(s): ['Hg'] AFLOW prototype label: A_mC6_12_ai Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9199', '0.60088853', '1.5241305', '113.2851', '0.4279977', '0.66453824'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Hg', 'Hg'] representative atom coordinates = [[0. 0. 0. ] [0.4279977 0. 0.66453824]] spacegroup = 12 cell = [[5.9199, 0, 0], [0, 3.5572, 0], [-3.5667332521417, 0, 8.2877939886357]] ========================================= Step Time Energy fmax BFGS: 0 16:23:29 -0.690707 0.2181 BFGS: 1 16:23:29 -0.692671 0.2187 BFGS: 2 16:23:29 -0.724980 0.2291 BFGS: 3 16:23:29 -0.758834 0.2398 BFGS: 4 16:23:29 -0.794296 0.2510 BFGS: 5 16:23:29 -0.831440 0.2629 BFGS: 6 16:23:29 -0.870329 0.2749 BFGS: 7 16:23:29 -0.911019 0.2875 BFGS: 8 16:23:29 -0.953575 0.3002 BFGS: 9 16:23:29 -0.998066 0.3135 BFGS: 10 16:23:29 -1.044521 0.3265 BFGS: 11 16:23:29 -1.092963 0.3396 BFGS: 12 16:23:29 -1.143417 0.3527 BFGS: 13 16:23:29 -1.195914 0.3657 BFGS: 14 16:23:29 -1.250456 0.3784 BFGS: 15 16:23:29 -1.307004 0.3911 BFGS: 16 16:23:29 -1.365565 0.4056 BFGS: 17 16:23:29 -1.426059 0.4190 BFGS: 18 16:23:29 -1.488330 0.4318 BFGS: 19 16:23:29 -1.552183 0.4430 BFGS: 20 16:23:29 -1.617353 0.4525 BFGS: 21 16:23:29 -1.683585 0.4607 BFGS: 22 16:23:29 -1.750450 0.4657 BFGS: 23 16:23:29 -1.817396 0.4672 BFGS: 24 16:23:29 -1.883796 0.4643 BFGS: 25 16:23:29 -1.948826 0.4558 BFGS: 26 16:23:29 -2.011446 0.4399 BFGS: 27 16:23:29 -2.070257 0.4149 BFGS: 28 16:23:29 -2.123394 0.3794 BFGS: 29 16:23:29 -2.168912 0.3311 BFGS: 30 16:23:29 -2.204659 0.2672 BFGS: 31 16:23:29 -2.228185 0.1843 BFGS: 32 16:23:29 -2.237313 0.1706 BFGS: 33 16:23:29 -2.238652 0.1727 BFGS: 34 16:23:29 -2.254937 0.1281 BFGS: 35 16:23:29 -2.256930 0.0828 BFGS: 36 16:23:29 -2.257529 0.0587 BFGS: 37 16:23:29 -2.257943 0.0548 BFGS: 38 16:23:29 -2.259198 0.0601 BFGS: 39 16:23:29 -2.261020 0.0575 BFGS: 40 16:23:29 -2.263067 0.0694 BFGS: 41 16:23:29 -2.264066 0.0600 BFGS: 42 16:23:29 -2.264350 0.0485 BFGS: 43 16:23:29 -2.264492 0.0507 BFGS: 44 16:23:29 -2.264784 0.0515 BFGS: 45 16:23:29 -2.265383 0.0477 BFGS: 46 16:23:29 -2.266469 0.0332 BFGS: 47 16:23:29 -2.267566 0.0349 BFGS: 48 16:23:29 -2.268018 0.0173 BFGS: 49 16:23:29 -2.268103 0.0150 BFGS: 50 16:23:29 -2.268127 0.0143 BFGS: 51 16:23:30 -2.268175 0.0127 BFGS: 52 16:23:30 -2.268280 0.0154 BFGS: 53 16:23:30 -2.268469 0.0198 BFGS: 54 16:23:30 -2.268677 0.0164 BFGS: 55 16:23:30 -2.268778 0.0092 BFGS: 56 16:23:30 -2.268801 0.0081 BFGS: 57 16:23:30 -2.268805 0.0074 BFGS: 58 16:23:30 -2.268810 0.0076 BFGS: 59 16:23:30 -2.268823 0.0078 BFGS: 60 16:23:30 -2.268843 0.0069 BFGS: 61 16:23:30 -2.268866 0.0042 BFGS: 62 16:23:30 -2.268876 0.0014 BFGS: 63 16:23:30 -2.268878 0.0003 BFGS: 64 16:23:30 -2.268878 0.0000 BFGS: 65 16:23:30 -2.268878 0.0000 BFGS: 66 16:23:30 -2.268878 0.0000 BFGS: 67 16:23:30 -2.268878 0.0000 Minimization converged after 67 steps. Maximum force component: 9.529033493172486e-10 eV/Angstrom Maximum stress component: 9.445114026832349e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Hg', 'Hg', 'Hg', 'Hg', 'Hg', 'Hg'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [4.44445723e-01 9.60150512e-33 6.66668585e-01] [5.55554277e-01 9.60150512e-33 3.33331415e-01] [9.44445723e-01 5.00000000e-01 6.66668585e-01] [5.55542767e-02 5.00000000e-01 3.33331415e-01]] cellpar = Cell([[4.445858995298379, 2.6631175156571788e-18, -0.10280529441033598], [2.0819307896167084e-18, 2.5675040509558427, -2.668535315357942e-17], [-2.8185237926625315, -6.071162374296174e-17, 6.355652578087794]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.15580078e-10 8.89689751e-27 -9.52903349e-10] [ 1.15580078e-10 -8.89689751e-27 9.52903349e-10] [-1.15580078e-10 8.89689751e-27 -9.52903349e-10] [ 1.15580078e-10 -8.89689751e-27 9.52903349e-10]] stress = [-5.61823529e-11 9.44511403e-11 4.29878197e-11 3.09146039e-29 -1.57568648e-11 6.25238165e-29] energy per atom = -0.3781463286551829 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC6_12_ai, while relaxed is A_hR3_166_ac. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.