element(s): ['Fe', 'Nb'] AFLOW prototype label: AB2_cF24_227_a_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.651'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Nb'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625]] spacegroup = 227 cell = [[7.651, 0, 0], [0, 7.651, 0], [0, 0, 7.651]] ========================================= Step Time Energy fmax BFGS: 0 17:18:30 464.688872 260.5629 BFGS: 1 17:18:30 426.299739 251.3425 BFGS: 2 17:18:30 389.271133 242.4285 BFGS: 3 17:18:30 353.558077 233.7927 BFGS: 4 17:18:30 319.119417 225.4350 BFGS: 5 17:18:30 285.914106 217.3466 BFGS: 6 17:18:30 253.902424 209.5186 BFGS: 7 17:18:30 223.045938 201.9426 BFGS: 8 17:18:31 193.307454 194.6105 BFGS: 9 17:18:31 164.650979 187.5145 BFGS: 10 17:18:31 137.041681 180.6469 BFGS: 11 17:18:31 110.445848 174.0004 BFGS: 12 17:18:31 84.830853 167.5679 BFGS: 13 17:18:31 60.165116 161.3425 BFGS: 14 17:18:31 36.418071 155.3176 BFGS: 15 17:18:31 13.560132 149.4867 BFGS: 16 17:18:31 -8.437342 143.8437 BFGS: 17 17:18:31 -29.602074 138.3825 BFGS: 18 17:18:31 -49.960900 133.0974 BFGS: 19 17:18:31 -69.539803 127.9826 BFGS: 20 17:18:31 -88.363934 123.0329 BFGS: 21 17:18:31 -106.457645 118.2428 BFGS: 22 17:18:31 -123.844512 113.6074 BFGS: 23 17:18:31 -140.547362 109.1218 BFGS: 24 17:18:31 -156.599499 104.8587 BFGS: 25 17:18:31 -172.011480 100.6574 BFGS: 26 17:18:31 -186.803508 96.5920 BFGS: 27 17:18:31 -200.995651 92.6582 BFGS: 28 17:18:31 -214.607340 88.8519 BFGS: 29 17:18:31 -227.657393 85.1691 BFGS: 30 17:18:31 -240.164034 81.6058 BFGS: 31 17:18:31 -252.144910 78.1582 BFGS: 32 17:18:32 -263.618747 74.8776 BFGS: 33 17:18:32 -274.606988 71.6501 BFGS: 34 17:18:32 -285.119026 68.5277 BFGS: 35 17:18:32 -295.170389 65.5072 BFGS: 36 17:18:32 -304.776116 62.5853 BFGS: 37 17:18:32 -313.950772 59.7591 BFGS: 38 17:18:32 -322.708467 57.0254 BFGS: 39 17:18:32 -331.065568 54.4192 BFGS: 40 17:18:32 -339.035555 51.8615 BFGS: 41 17:18:32 -346.628226 49.3879 BFGS: 42 17:18:32 -353.856005 46.9958 BFGS: 43 17:18:32 -360.730921 44.6827 BFGS: 44 17:18:32 -367.264630 42.4460 BFGS: 45 17:18:32 -373.468421 40.2834 BFGS: 46 17:18:32 -379.353233 38.1925 BFGS: 47 17:18:32 -384.929658 36.1712 BFGS: 48 17:18:32 -390.207962 34.2172 BFGS: 49 17:18:32 -395.198087 32.3285 BFGS: 50 17:18:32 -399.909665 30.5029 BFGS: 51 17:18:32 -404.352029 28.7386 BFGS: 52 17:18:32 -408.534219 27.0336 BFGS: 53 17:18:32 -412.464992 25.3861 BFGS: 54 17:18:32 -416.152836 23.7943 BFGS: 55 17:18:32 -419.605969 22.2564 BFGS: 56 17:18:32 -422.837534 20.8441 BFGS: 57 17:18:32 -425.855835 19.4082 BFGS: 58 17:18:32 -428.662440 18.0213 BFGS: 59 17:18:33 -431.264593 16.6819 BFGS: 60 17:18:33 -433.669313 15.3886 BFGS: 61 17:18:33 -435.883400 14.1399 BFGS: 62 17:18:33 -437.913673 12.9385 BFGS: 63 17:18:33 -439.766662 11.7749 BFGS: 64 17:18:33 -441.448165 10.6518 BFGS: 65 17:18:33 -442.964175 9.5681 BFGS: 66 17:18:33 -444.320495 8.5224 BFGS: 67 17:18:33 -445.522750 7.5137 BFGS: 68 17:18:33 -446.576388 6.5407 BFGS: 69 17:18:33 -447.486687 5.6023 BFGS: 70 17:18:33 -448.258763 4.6975 BFGS: 71 17:18:33 -448.897569 3.8252 BFGS: 72 17:18:33 -449.407906 2.9844 BFGS: 73 17:18:33 -449.794423 2.1741 BFGS: 74 17:18:33 -450.061625 1.3934 BFGS: 75 17:18:33 -450.214009 0.6751 BFGS: 76 17:18:33 -450.260826 0.0068 BFGS: 77 17:18:33 -450.260831 0.0001 BFGS: 78 17:18:33 -450.260831 0.0000 BFGS: 79 17:18:33 -450.260831 0.0000 Minimization converged after 79 steps. Maximum force component: 1.601950596683658e-29 eV/Angstrom Maximum stress component: 2.2155156812858095e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb'] basis = [[1.34278001e-32 3.67097271e-33 5.27114512e-33] [6.48015752e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 9.73691239e-33] [5.00000000e-01 2.05170654e-32 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01]] cellpar = Cell([[8.861295863659677, 1.53856708240539e-32, -1.962953831817881e-32], [1.430411104716544e-32, 8.861295863659677, 5.117417385592574e-17], [-1.0668115528485446e-32, 5.1174173855925736e-17, 8.861295863659677]]) forces = [[-1.63835856e-31 -2.73059761e-32 -1.82039841e-31] [-5.46119522e-32 9.10199203e-32 9.10199203e-32] [ 7.28159362e-32 9.10199203e-32 9.10199203e-32] [ 1.63835856e-31 -2.73059761e-31 -9.10199203e-32] [ 6.82649402e-32 1.95692829e-31 -3.64079681e-32] [-6.82649402e-33 -1.09223904e-31 -1.36529880e-31] [ 2.50304781e-32 -3.25396215e-31 -1.08086155e-31] [ 1.59284860e-31 -1.07517281e-31 -6.20914605e-49] [ 5.82527490e-31 -3.49516494e-30 -3.64079681e-30] [ 4.36895617e-30 1.60195060e-29 4.07769243e-30] [-1.74758247e-30 -5.38257401e-47 -9.32043984e-30] [ 6.40780239e-30 -2.91263745e-30 -5.82527490e-31] [-8.15538486e-30 5.82527490e-31 -6.40780239e-30] [ 1.16505498e-30 2.62137370e-30 -2.33010996e-30] [ 1.45631872e-31 -7.28159362e-30 -4.20513595e-47] [ 4.07769243e-30 -1.16505498e-30 -3.49516494e-30] [-6.40780239e-30 4.07769243e-30 -1.51457147e-29] [-2.91263745e-31 1.74758247e-30 -8.73791235e-31] [ 5.53401115e-30 2.76700558e-30 -1.89321434e-30] [-3.49516494e-30 2.91263745e-30 -7.28159362e-30] [ 5.82527490e-31 -1.45631872e-30 -4.36895617e-30] [-1.04854948e-29 -5.82527490e-31 2.91263745e-30] [-4.36895617e-30 2.33010996e-30 -2.03884621e-30] [ 1.45631872e-31 -5.82527490e-31 -1.60195060e-30]] stress = [-2.21551568e-15 -2.21551568e-15 -2.21551568e-15 -1.49014923e-31 7.91485269e-64 -4.11621089e-64] energy per atom = -18.760867959617986 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0