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 11:46:19 464.688872 260.562921 BFGS: 1 11:46:20 426.299739 251.342542 BFGS: 2 11:46:20 389.271133 242.428528 BFGS: 3 11:46:20 353.558077 233.792692 BFGS: 4 11:46:20 319.119417 225.435043 BFGS: 5 11:46:20 285.914106 217.346567 BFGS: 6 11:46:20 253.902424 209.518554 BFGS: 7 11:46:20 223.045938 201.942585 BFGS: 8 11:46:20 193.307454 194.610523 BFGS: 9 11:46:20 164.650979 187.514503 BFGS: 10 11:46:20 137.041681 180.646922 BFGS: 11 11:46:20 110.445848 174.000430 BFGS: 12 11:46:20 84.830853 167.567922 BFGS: 13 11:46:20 60.165116 161.342529 BFGS: 14 11:46:21 36.418071 155.317609 BFGS: 15 11:46:21 13.560132 149.486740 BFGS: 16 11:46:21 -8.437342 143.843712 BFGS: 17 11:46:21 -29.602074 138.382522 BFGS: 18 11:46:21 -49.960900 133.097362 BFGS: 19 11:46:21 -69.539803 127.982615 BFGS: 20 11:46:21 -88.363934 123.032852 BFGS: 21 11:46:21 -106.457645 118.242819 BFGS: 22 11:46:21 -123.844512 113.607435 BFGS: 23 11:46:21 -140.547362 109.121785 BFGS: 24 11:46:21 -156.599499 104.858732 BFGS: 25 11:46:21 -172.011480 100.657373 BFGS: 26 11:46:21 -186.803508 96.591962 BFGS: 27 11:46:21 -200.995651 92.658193 BFGS: 28 11:46:21 -214.607340 88.851902 BFGS: 29 11:46:21 -227.657393 85.169057 BFGS: 30 11:46:21 -240.164034 81.605761 BFGS: 31 11:46:21 -252.144910 78.158238 BFGS: 32 11:46:21 -263.618747 74.877622 BFGS: 33 11:46:22 -274.606988 71.650068 BFGS: 34 11:46:22 -285.119026 68.527693 BFGS: 35 11:46:22 -295.170389 65.507189 BFGS: 36 11:46:22 -304.776116 62.585350 BFGS: 37 11:46:22 -313.950772 59.759076 BFGS: 38 11:46:22 -322.708467 57.025365 BFGS: 39 11:46:22 -331.065568 54.419221 BFGS: 40 11:46:22 -339.035555 51.861505 BFGS: 41 11:46:22 -346.628226 49.387919 BFGS: 42 11:46:22 -353.856005 46.995825 BFGS: 43 11:46:22 -360.730921 44.682673 BFGS: 44 11:46:22 -367.264630 42.445989 BFGS: 45 11:46:22 -373.468421 40.283383 BFGS: 46 11:46:22 -379.353233 38.192537 BFGS: 47 11:46:22 -384.929658 36.171207 BFGS: 48 11:46:22 -390.207962 34.217222 BFGS: 49 11:46:22 -395.198087 32.328477 BFGS: 50 11:46:22 -399.909665 30.502936 BFGS: 51 11:46:22 -404.352029 28.738625 BFGS: 52 11:46:22 -408.534219 27.033634 BFGS: 53 11:46:22 -412.464992 25.386111 BFGS: 54 11:46:22 -416.152836 23.794265 BFGS: 55 11:46:23 -419.605969 22.256359 BFGS: 56 11:46:23 -422.837534 20.844144 BFGS: 57 11:46:23 -425.855835 19.408174 BFGS: 58 11:46:23 -428.662440 18.021270 BFGS: 59 11:46:23 -431.264593 16.681901 BFGS: 60 11:46:23 -433.669313 15.388588 BFGS: 61 11:46:23 -435.883400 14.139895 BFGS: 62 11:46:23 -437.913673 12.938510 BFGS: 63 11:46:23 -439.766662 11.774878 BFGS: 64 11:46:23 -441.448165 10.651824 BFGS: 65 11:46:23 -442.964175 9.568084 BFGS: 66 11:46:23 -444.320495 8.522433 BFGS: 67 11:46:23 -445.522750 7.513684 BFGS: 68 11:46:23 -446.576388 6.540687 BFGS: 69 11:46:23 -447.486687 5.602326 BFGS: 70 11:46:23 -448.258763 4.697522 BFGS: 71 11:46:23 -448.897569 3.825226 BFGS: 72 11:46:23 -449.407906 2.984426 BFGS: 73 11:46:23 -449.794423 2.174138 BFGS: 74 11:46:23 -450.061625 1.393408 BFGS: 75 11:46:23 -450.214009 0.675075 BFGS: 76 11:46:23 -450.260826 0.006826 BFGS: 77 11:46:23 -450.260831 0.000119 BFGS: 78 11:46:23 -450.260831 0.000000 BFGS: 79 11:46:23 -450.260831 0.000000 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