element(s): ['Fe', 'Nb'] AFLOW prototype label: A7B6_hR13_166_ah_3c Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0719656', '5.4362837', '0.16844248', '0.35101972', '0.4550955', '0.091917949', '0.59151241'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Nb', 'Nb', 'Nb'] representative atom coordinates = [[0. 0. 0. ] [0.50013518 0.49986482 0.59178277] [0. 0. 0.16844248] [0. 0. 0.35101972] [0. 0. 0.4550955 ]] spacegroup = 166 cell = [[5.072, 0, 0], [-2.536, 4.3924808479947, 0], [0, 0, 27.5726]] ========================================= Step Time Energy fmax BFGS: 0 11:23:05 -631.737194 550.670481 BFGS: 1 11:23:05 -752.102819 258.616016 BFGS: 2 11:23:05 -777.759116 258.151934 BFGS: 3 11:23:05 -794.208264 234.977719 BFGS: 4 11:23:06 -806.064234 217.637527 BFGS: 5 11:23:06 -815.596487 204.297889 BFGS: 6 11:23:06 -824.171383 192.164041 BFGS: 7 11:23:06 -831.727013 181.603923 BFGS: 8 11:23:06 -838.756808 171.714794 BFGS: 9 11:23:06 -845.265085 162.492617 BFGS: 10 11:23:06 -851.379453 153.735593 BFGS: 11 11:23:06 -857.114208 145.410234 BFGS: 12 11:23:06 -862.512271 137.451545 BFGS: 13 11:23:06 -867.607516 129.811037 BFGS: 14 11:23:06 -872.419677 122.469854 BFGS: 15 11:23:06 -876.962771 115.401269 BFGS: 16 11:23:06 -881.248421 108.586183 BFGS: 17 11:23:06 -885.286559 102.015132 BFGS: 18 11:23:06 -889.086379 95.679264 BFGS: 19 11:23:06 -892.656389 89.570349 BFGS: 20 11:23:06 -896.004582 83.680697 BFGS: 21 11:23:06 -899.138502 78.003081 BFGS: 22 11:23:06 -902.065458 72.526252 BFGS: 23 11:23:06 -904.789364 67.259957 BFGS: 24 11:23:06 -907.320857 62.184529 BFGS: 25 11:23:06 -909.665573 57.293608 BFGS: 26 11:23:06 -911.829248 52.581838 BFGS: 27 11:23:06 -913.817490 48.043873 BFGS: 28 11:23:06 -915.635723 43.674409 BFGS: 29 11:23:06 -917.289741 39.474910 BFGS: 30 11:23:07 -918.781744 35.433465 BFGS: 31 11:23:07 -920.120375 31.543416 BFGS: 32 11:23:07 -921.309279 27.799611 BFGS: 33 11:23:07 -922.353105 24.196672 BFGS: 34 11:23:07 -923.256529 20.729014 BFGS: 35 11:23:07 -924.023803 17.398390 BFGS: 36 11:23:07 -924.658486 14.194701 BFGS: 37 11:23:07 -925.164793 11.102203 BFGS: 38 11:23:07 -925.547035 8.115053 BFGS: 39 11:23:07 -925.807894 5.211453 BFGS: 40 11:23:07 -925.949989 2.358256 BFGS: 41 11:23:07 -925.979771 0.466018 BFGS: 42 11:23:07 -925.981175 0.234089 BFGS: 43 11:23:07 -925.983300 0.147415 BFGS: 44 11:23:07 -925.983672 0.151777 BFGS: 45 11:23:07 -925.983807 0.093707 BFGS: 46 11:23:07 -925.983922 0.055367 BFGS: 47 11:23:07 -925.984084 0.043308 BFGS: 48 11:23:07 -925.984181 0.044558 BFGS: 49 11:23:07 -925.984211 0.019642 BFGS: 50 11:23:07 -925.984216 0.007169 BFGS: 51 11:23:07 -925.984218 0.003627 BFGS: 52 11:23:07 -925.984218 0.003878 BFGS: 53 11:23:07 -925.984219 0.002387 BFGS: 54 11:23:07 -925.984219 0.001478 BFGS: 55 11:23:07 -925.984219 0.000454 BFGS: 56 11:23:07 -925.984219 0.000179 BFGS: 57 11:23:07 -925.984219 0.000024 BFGS: 58 11:23:07 -925.984219 0.000002 BFGS: 59 11:23:08 -925.984219 0.000000 BFGS: 60 11:23:08 -925.984219 0.000000 Minimization converged after 60 steps. Maximum force component: 7.668438891958175e-09 eV/Angstrom Maximum stress component: 2.415129739958663e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [4.98494337e-01 5.01505663e-01 5.92530187e-01] [4.98494337e-01 9.96988673e-01 5.92530187e-01] [3.01132653e-03 5.01505663e-01 5.92530187e-01] [5.01505663e-01 4.98494337e-01 4.07469813e-01] [9.96988673e-01 4.98494337e-01 4.07469813e-01] [5.01505663e-01 3.01132653e-03 4.07469813e-01] [1.65161003e-01 8.34838997e-01 9.25863521e-01] [1.65161003e-01 3.30322007e-01 9.25863521e-01] [6.69677993e-01 8.34838997e-01 9.25863521e-01] [1.68172330e-01 8.31827670e-01 7.40803146e-01] [6.63655340e-01 8.31827670e-01 7.40803146e-01] [1.68172330e-01 3.36344660e-01 7.40803146e-01] [8.31827670e-01 1.68172330e-01 2.59196854e-01] [8.31827670e-01 6.63655340e-01 2.59196854e-01] [3.36344660e-01 1.68172330e-01 2.59196854e-01] [8.34838997e-01 1.65161003e-01 7.41364794e-02] [3.30322007e-01 1.65161003e-01 7.41364794e-02] [8.34838997e-01 6.69677993e-01 7.41364794e-02] [0.00000000e+00 0.00000000e+00 1.67881354e-01] [1.00000000e+00 1.00000000e+00 8.32118646e-01] [6.66666667e-01 3.33333333e-01 5.01214688e-01] [6.66666667e-01 3.33333333e-01 1.65451979e-01] [3.33333333e-01 6.66666667e-01 8.34548021e-01] [3.33333333e-01 6.66666667e-01 4.98785312e-01] [1.00000000e+00 0.00000000e+00 3.43972689e-01] [1.00000000e+00 3.54888446e-17 6.56027311e-01] [6.66666667e-01 3.33333333e-01 6.77306022e-01] [6.66666667e-01 3.33333333e-01 9.89360644e-01] [3.33333333e-01 6.66666667e-01 1.06393558e-02] [3.33333333e-01 6.66666667e-01 3.22693978e-01] [1.00000000e+00 0.00000000e+00 4.48618929e-01] [1.00000000e+00 4.60111286e-17 5.51381071e-01] [6.66666667e-01 3.33333333e-01 7.81952262e-01] [6.66666667e-01 3.33333333e-01 8.84714404e-01] [3.33333333e-01 6.66666667e-01 1.15285596e-01] [3.33333333e-01 6.66666667e-01 2.18047738e-01]] cellpar = Cell([[5.192548485715578, 3.687349267897789e-18, 4.015674388694427e-16], [-2.5962742428577896, 4.496878899012108, -4.0607150320218475e-16], [3.546844505435215e-15, -8.336730998947459e-16, 28.980432771629427]]) forces = [[ 1.70674937e-31 4.92696105e-31 -9.29295152e-48] [ 2.27566583e-31 3.94156884e-31 -2.54017005e-30] [ 2.27566583e-31 3.94156884e-31 -3.94786696e-49] [-8.32902469e-11 4.80876465e-11 -6.40935638e-11] [-1.59885948e-26 -9.61752929e-11 -6.40935638e-11] [ 8.32902469e-11 4.80876465e-11 -6.40935638e-11] [ 8.32902469e-11 -4.80876465e-11 6.40935638e-11] [-8.32902469e-11 -4.80876465e-11 6.40935638e-11] [-9.17844878e-27 9.61752929e-11 6.40935638e-11] [-8.32902469e-11 4.80876465e-11 -6.40935638e-11] [ 1.75674633e-26 -9.61752929e-11 -6.40935638e-11] [ 8.32902469e-11 4.80876465e-11 -6.40935638e-11] [ 8.32902469e-11 -4.80876465e-11 6.40935638e-11] [-8.32902469e-11 -4.80876465e-11 6.40935638e-11] [ 7.59958027e-27 9.61752929e-11 6.40935638e-11] [-8.32902469e-11 4.80876465e-11 -6.40935638e-11] [-2.24509433e-26 -9.61752929e-11 -6.40935638e-11] [ 8.32902469e-11 4.80876465e-11 -6.40935638e-11] [ 8.32902469e-11 -4.80876465e-11 6.40935638e-11] [-8.32902469e-11 -4.80876465e-11 6.40935638e-11] [-7.25178279e-27 9.61752929e-11 6.40935638e-11] [-4.87402833e-25 1.14567820e-25 -3.98237217e-09] [ 4.87401012e-25 -1.14566244e-25 3.98237217e-09] [-4.87400444e-25 1.14568411e-25 -3.98237217e-09] [ 4.87404653e-25 -1.14564667e-25 3.98237217e-09] [-4.87399192e-25 1.14566244e-25 -3.98237217e-09] [ 4.87403743e-25 -1.14567820e-25 3.98237217e-09] [ 9.38520628e-25 -2.20597703e-25 7.66843889e-09] [-9.38521538e-25 2.20596127e-25 -7.66843889e-09] [ 9.38521538e-25 -2.20596127e-25 7.66843889e-09] [-9.38517670e-25 2.20594944e-25 -7.66843889e-09] [ 9.38520970e-25 -2.20597703e-25 7.66843889e-09] [-9.38521538e-25 2.20596127e-25 -7.66843889e-09] [-2.13044568e-25 5.00749348e-26 -1.74072221e-09] [ 2.13043657e-25 -5.00749348e-26 1.74072221e-09] [-2.13043430e-25 5.00745406e-26 -1.74072221e-09] [ 2.13041609e-25 -5.00753289e-26 1.74072221e-09] [-2.13042064e-25 5.00757231e-26 -1.74072221e-09] [ 2.13040926e-25 -5.00741465e-26 1.74072221e-09]] stress = [ 4.47376713e-11 4.47376713e-11 2.41512974e-10 1.23123157e-26 -2.41528148e-26 1.30211053e-25] energy per atom = -23.74318509596116 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0