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 15:55:14 -631.737194 550.670481 BFGS: 1 15:55:14 -752.102819 258.616016 BFGS: 2 15:55:15 -777.759116 258.151934 BFGS: 3 15:55:15 -794.208264 234.977719 BFGS: 4 15:55:15 -806.064234 217.637527 BFGS: 5 15:55:15 -815.596487 204.297889 BFGS: 6 15:55:15 -824.171383 192.164041 BFGS: 7 15:55:15 -831.727013 181.603923 BFGS: 8 15:55:15 -838.756808 171.714794 BFGS: 9 15:55:16 -845.265085 162.492617 BFGS: 10 15:55:16 -851.379453 153.735593 BFGS: 11 15:55:16 -857.114208 145.410234 BFGS: 12 15:55:16 -862.512271 137.451545 BFGS: 13 15:55:16 -867.607516 129.811037 BFGS: 14 15:55:16 -872.419677 122.469854 BFGS: 15 15:55:16 -876.962771 115.401269 BFGS: 16 15:55:16 -881.248421 108.586183 BFGS: 17 15:55:17 -885.286559 102.015132 BFGS: 18 15:55:17 -889.086379 95.679264 BFGS: 19 15:55:17 -892.656389 89.570349 BFGS: 20 15:55:17 -896.004582 83.680697 BFGS: 21 15:55:17 -899.138502 78.003081 BFGS: 22 15:55:17 -902.065458 72.526252 BFGS: 23 15:55:17 -904.789364 67.259957 BFGS: 24 15:55:17 -907.320857 62.184529 BFGS: 25 15:55:18 -909.665573 57.293608 BFGS: 26 15:55:18 -911.829248 52.581838 BFGS: 27 15:55:18 -913.817490 48.043873 BFGS: 28 15:55:18 -915.635723 43.674409 BFGS: 29 15:55:18 -917.289741 39.474910 BFGS: 30 15:55:18 -918.781744 35.433465 BFGS: 31 15:55:18 -920.120375 31.543416 BFGS: 32 15:55:19 -921.309279 27.799611 BFGS: 33 15:55:19 -922.353105 24.196672 BFGS: 34 15:55:19 -923.256529 20.729014 BFGS: 35 15:55:19 -924.023803 17.398390 BFGS: 36 15:55:19 -924.658486 14.194701 BFGS: 37 15:55:20 -925.164793 11.102203 BFGS: 38 15:55:20 -925.547035 8.115053 BFGS: 39 15:55:20 -925.807894 5.211453 BFGS: 40 15:55:20 -925.949989 2.358256 BFGS: 41 15:55:20 -925.979771 0.466018 BFGS: 42 15:55:20 -925.981175 0.234089 BFGS: 43 15:55:20 -925.983300 0.147415 BFGS: 44 15:55:21 -925.983672 0.151777 BFGS: 45 15:55:21 -925.983807 0.093707 BFGS: 46 15:55:21 -925.983922 0.055367 BFGS: 47 15:55:21 -925.984084 0.043308 BFGS: 48 15:55:21 -925.984181 0.044558 BFGS: 49 15:55:21 -925.984211 0.019642 BFGS: 50 15:55:21 -925.984216 0.007169 BFGS: 51 15:55:22 -925.984218 0.003627 BFGS: 52 15:55:22 -925.984218 0.003878 BFGS: 53 15:55:22 -925.984219 0.002387 BFGS: 54 15:55:22 -925.984219 0.001478 BFGS: 55 15:55:22 -925.984219 0.000454 BFGS: 56 15:55:22 -925.984219 0.000179 BFGS: 57 15:55:22 -925.984219 0.000024 BFGS: 58 15:55:23 -925.984219 0.000002 BFGS: 59 15:55:23 -925.984219 0.000000 BFGS: 60 15:55:23 -925.984219 0.000000 Minimization converged after 60 steps. Maximum force component: 7.668194867363267e-09 eV/Angstrom Maximum stress component: 2.4152276787522343e-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 = [[1.24507342e-32 8.11291206e-33 6.16297582e-33] [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, 9.926576645232993e-18, 4.030863605799052e-16], [-2.5962742428577896, 4.496878899012108, -4.075904249126449e-16], [3.5553159458086506e-15, -8.385640882747566e-16, 28.98043277162944]]) forces = [[ 7.11145573e-33 3.67641742e-47 -1.27008502e-30] [-5.68916458e-32 9.85392211e-32 -8.93144865e-48] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-8.32325122e-11 4.80543133e-11 -6.38785038e-11] [ 7.26851188e-27 -9.61086266e-11 -6.38785038e-11] [ 8.32325122e-11 4.80543133e-11 -6.38785038e-11] [ 8.32325122e-11 -4.80543133e-11 6.38785038e-11] [-8.32325122e-11 -4.80543133e-11 6.38785038e-11] [ 1.12050265e-27 9.61086266e-11 6.38785038e-11] [-8.32325122e-11 4.80543133e-11 -6.38785038e-11] [-9.50951717e-27 -9.61086266e-11 -6.38785038e-11] [ 8.32325122e-11 4.80543133e-11 -6.38785038e-11] [ 8.32325122e-11 -4.80543133e-11 6.38785038e-11] [-8.32325122e-11 -4.80543133e-11 6.38785038e-11] [-3.41517990e-27 9.61086266e-11 6.38785038e-11] [-8.32325122e-11 4.80543133e-11 -6.38785038e-11] [-9.50951717e-27 -9.61086266e-11 -6.38785038e-11] [ 8.32325122e-11 4.80543133e-11 -6.38785038e-11] [ 8.32325122e-11 -4.80543133e-11 6.38785038e-11] [-8.32325122e-11 -4.80543133e-11 6.38785038e-11] [-8.06163341e-28 9.61086266e-11 6.38785038e-11] [-4.88554356e-25 1.15230030e-25 -3.98238457e-09] [ 4.88553218e-25 -1.15229242e-25 3.98238457e-09] [-4.88556859e-25 1.15229242e-25 -3.98238457e-09] [ 4.88554356e-25 -1.15230030e-25 3.98238457e-09] [-4.88556859e-25 1.15229242e-25 -3.98238457e-09] [ 4.88553446e-25 -1.15229242e-25 3.98238457e-09] [ 9.40722285e-25 -2.21876951e-25 7.66819487e-09] [-9.40718644e-25 2.21870645e-25 -7.66819487e-09] [ 9.40722285e-25 -2.21876951e-25 7.66819487e-09] [-9.40722057e-25 2.21870645e-25 -7.66819487e-09] [ 9.40720464e-25 -2.21873798e-25 7.66819487e-09] [-9.40722285e-25 2.21870645e-25 -7.66819487e-09] [-2.13585935e-25 5.03795391e-26 -1.74098734e-09] [ 2.13586845e-25 -5.03779625e-26 1.74098734e-09] [-2.13588210e-25 5.03803275e-26 -1.74098734e-09] [ 2.13593217e-25 -5.03795391e-26 1.74098734e-09] [-2.13586845e-25 5.03795391e-26 -1.74098734e-09] [ 2.13591396e-25 -5.03795391e-26 1.74098734e-09]] stress = [ 4.47397832e-11 4.47397832e-11 2.41522768e-10 1.23611614e-26 -2.42375543e-26 8.85301655e-26] energy per atom = -23.743185095961127 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0