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 13:01:23 464.688872 260.562921 BFGS: 1 13:01:23 426.299739 251.342542 BFGS: 2 13:01:23 389.271133 242.428528 BFGS: 3 13:01:23 353.558077 233.792692 BFGS: 4 13:01:23 319.119417 225.435043 BFGS: 5 13:01:23 285.914106 217.346567 BFGS: 6 13:01:23 253.902424 209.518554 BFGS: 7 13:01:23 223.045938 201.942585 BFGS: 8 13:01:23 193.307454 194.610523 BFGS: 9 13:01:23 164.650979 187.514503 BFGS: 10 13:01:23 137.041681 180.646922 BFGS: 11 13:01:23 110.445848 174.000430 BFGS: 12 13:01:23 84.830853 167.567922 BFGS: 13 13:01:24 60.165116 161.342529 BFGS: 14 13:01:24 36.418071 155.317609 BFGS: 15 13:01:24 13.560132 149.486740 BFGS: 16 13:01:24 -8.437342 143.843712 BFGS: 17 13:01:24 -29.602074 138.382522 BFGS: 18 13:01:24 -49.960900 133.097362 BFGS: 19 13:01:24 -69.539803 127.982615 BFGS: 20 13:01:24 -88.363934 123.032852 BFGS: 21 13:01:24 -106.457645 118.242819 BFGS: 22 13:01:24 -123.844512 113.607435 BFGS: 23 13:01:24 -140.547362 109.121785 BFGS: 24 13:01:24 -156.599499 104.858732 BFGS: 25 13:01:24 -172.011480 100.657373 BFGS: 26 13:01:24 -186.803508 96.591962 BFGS: 27 13:01:24 -200.995651 92.658193 BFGS: 28 13:01:24 -214.607340 88.851902 BFGS: 29 13:01:25 -227.657393 85.169057 BFGS: 30 13:01:25 -240.164034 81.605761 BFGS: 31 13:01:25 -252.144910 78.158238 BFGS: 32 13:01:25 -263.618747 74.877622 BFGS: 33 13:01:25 -274.606988 71.650068 BFGS: 34 13:01:25 -285.119026 68.527693 BFGS: 35 13:01:25 -295.170389 65.507189 BFGS: 36 13:01:25 -304.776116 62.585350 BFGS: 37 13:01:25 -313.950772 59.759076 BFGS: 38 13:01:25 -322.708467 57.025365 BFGS: 39 13:01:25 -331.065568 54.419221 BFGS: 40 13:01:25 -339.035555 51.861505 BFGS: 41 13:01:25 -346.628226 49.387919 BFGS: 42 13:01:26 -353.856005 46.995825 BFGS: 43 13:01:26 -360.730921 44.682673 BFGS: 44 13:01:26 -367.264630 42.445989 BFGS: 45 13:01:26 -373.468421 40.283383 BFGS: 46 13:01:26 -379.353233 38.192537 BFGS: 47 13:01:26 -384.929658 36.171207 BFGS: 48 13:01:26 -390.207962 34.217222 BFGS: 49 13:01:26 -395.198087 32.328477 BFGS: 50 13:01:26 -399.909665 30.502936 BFGS: 51 13:01:26 -404.352029 28.738625 BFGS: 52 13:01:26 -408.534219 27.033634 BFGS: 53 13:01:26 -412.464992 25.386111 BFGS: 54 13:01:26 -416.152836 23.794265 BFGS: 55 13:01:26 -419.605969 22.256359 BFGS: 56 13:01:26 -422.837534 20.844144 BFGS: 57 13:01:26 -425.855835 19.408174 BFGS: 58 13:01:26 -428.662440 18.021270 BFGS: 59 13:01:26 -431.264593 16.681901 BFGS: 60 13:01:26 -433.669313 15.388588 BFGS: 61 13:01:26 -435.883400 14.139895 BFGS: 62 13:01:26 -437.913673 12.938510 BFGS: 63 13:01:27 -439.766662 11.774878 BFGS: 64 13:01:27 -441.448165 10.651824 BFGS: 65 13:01:27 -442.964175 9.568084 BFGS: 66 13:01:27 -444.320495 8.522433 BFGS: 67 13:01:27 -445.522750 7.513684 BFGS: 68 13:01:27 -446.576388 6.540687 BFGS: 69 13:01:27 -447.486687 5.602326 BFGS: 70 13:01:27 -448.258763 4.697522 BFGS: 71 13:01:27 -448.897569 3.825226 BFGS: 72 13:01:27 -449.407906 2.984426 BFGS: 73 13:01:27 -449.794423 2.174138 BFGS: 74 13:01:27 -450.061625 1.393408 BFGS: 75 13:01:27 -450.214009 0.675075 BFGS: 76 13:01:27 -450.260826 0.006826 BFGS: 77 13:01:27 -450.260831 0.000119 BFGS: 78 13:01:27 -450.260831 0.000000 BFGS: 79 13:01:27 -450.260831 0.000000 Minimization converged after 79 steps. Maximum force component: 2.883511074030585e-29 eV/Angstrom Maximum stress component: 3.718764558178983e-16 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 = [[4.61400005e-33 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 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([[8.861295863659679, -4.4015471436211637e-32, -2.0281964595198999e-32], [-8.777472340207722e-33, 8.861295863659679, 5.625582351520608e-17], [4.0810577915253155e-32, 5.625582351520599e-17, 8.861295863659679]]) forces = [[ 1.73506723e-31 4.43722111e-31 9.10199203e-32] [ 3.92167860e-31 2.54855777e-31 1.01259661e-31] [ 3.64079681e-32 -1.63835856e-31 -1.82039841e-32] [ 2.54855777e-31 -3.59528685e-31 3.49857819e-31] [ 1.45631872e-31 -2.18447809e-31 -1.38681312e-48] [ 2.18447809e-31 -3.45875697e-31 3.64079681e-32] [-3.27671713e-31 -4.00487649e-31 3.64079681e-32] [ 1.27427888e-31 3.27671713e-31 1.45631872e-31] [ 1.45631872e-30 -8.15538486e-30 2.62137370e-30] [ 1.74758247e-29 2.18447809e-30 -2.88351107e-29] [ 5.82527490e-30 6.99032988e-30 -1.04854948e-29] [-8.44664860e-30 -1.16505498e-30 -3.49516494e-30] [-2.57040255e-29 -1.04854948e-29 2.33010996e-30] [ 1.72509688e-62 -1.16505498e-30 3.49516494e-30] [-3.49516494e-30 -1.22330773e-29 2.33010996e-30] [ 5.24274741e-30 -1.31068685e-30 8.73791235e-31] [-8.73791235e-30 -1.33981323e-29 -6.04372271e-30] [ 3.67720478e-30 5.82527490e-31 1.16505498e-30] [ 2.33010996e-30 1.57282422e-29 -6.99032988e-30] [ 1.28156048e-29 8.73791235e-30 -1.09223904e-29] [ 6.11653864e-30 -6.40780239e-30 3.49516494e-30] [ 2.33010996e-30 -1.42719235e-29 -1.44175554e-29] [-9.32043984e-30 -5.82527490e-31 7.57285737e-30] [-2.33010996e-30 -6.40780239e-30 -5.82527490e-31]] stress = [-3.71876456e-16 -3.71876456e-16 -3.71876456e-16 3.22420800e-32 -7.84866856e-35 6.23986457e-51] 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