element(s): ['Al', 'Fe'] AFLOW prototype label: A6B_oC28_63_efg_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.412', '0.86577172', '1.1859822', '0.54396069', '0.67622092', '0.85606571', '0.10034383', '0.1825635', '0.21366867'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Fe'] representative atom coordinates = [[0.67622092 0. 0. ] [0. 0.85606571 0.10034383] [0.6825635 0.71366867 0.25 ] [0. 0.54396069 0.25 ]] spacegroup = 63 cell = [[7.412, 0, 0], [0, 6.4171, 0], [0, 0, 8.7905]] ========================================= Step Time Energy fmax BFGS: 0 17:01:49 -351.303819 17.4700 BFGS: 1 17:01:49 -354.655193 17.4490 BFGS: 2 17:01:49 -357.425658 17.4509 BFGS: 3 17:01:49 -360.115329 17.4507 BFGS: 4 17:01:49 -362.782325 17.4442 BFGS: 5 17:01:49 -365.442645 17.4310 BFGS: 6 17:01:49 -368.101709 17.4083 BFGS: 7 17:01:49 -370.761094 17.3768 BFGS: 8 17:01:49 -373.420867 17.3363 BFGS: 9 17:01:49 -376.080378 17.2954 BFGS: 10 17:01:49 -378.737734 17.2377 BFGS: 11 17:01:49 -381.393466 17.1773 BFGS: 12 17:01:50 -384.041382 17.1025 BFGS: 13 17:01:50 -386.687066 17.0194 BFGS: 14 17:01:50 -389.321015 16.9326 BFGS: 15 17:01:51 -391.942056 16.8355 BFGS: 16 17:01:51 -394.546798 16.7290 BFGS: 17 17:01:51 -397.130799 16.6153 BFGS: 18 17:01:51 -399.694428 16.4936 BFGS: 19 17:01:51 -402.233809 16.3705 BFGS: 20 17:01:51 -404.746785 16.2467 BFGS: 21 17:01:52 -407.232525 16.1063 BFGS: 22 17:01:52 -409.692629 15.9623 BFGS: 23 17:01:52 -412.126860 15.8132 BFGS: 24 17:01:52 -414.540423 15.7736 BFGS: 25 17:01:52 -416.934519 15.7179 BFGS: 26 17:01:52 -419.307710 15.6487 BFGS: 27 17:01:52 -421.660094 15.5682 BFGS: 28 17:01:52 -423.992602 15.4810 BFGS: 29 17:01:52 -426.307265 15.3769 BFGS: 30 17:01:53 -428.603255 15.2608 BFGS: 31 17:01:53 -430.876452 15.1326 BFGS: 32 17:01:53 -433.120856 14.9912 BFGS: 33 17:01:53 -435.335813 14.8372 BFGS: 34 17:01:53 -437.519397 14.6717 BFGS: 35 17:01:53 -439.669735 14.4944 BFGS: 36 17:01:53 -441.782873 14.3029 BFGS: 37 17:01:53 -443.855951 14.0934 BFGS: 38 17:01:53 -445.887385 13.8679 BFGS: 39 17:01:53 -447.877266 13.6293 BFGS: 40 17:01:53 -449.821732 13.3839 BFGS: 41 17:01:54 -451.713891 13.1189 BFGS: 42 17:01:54 -453.552822 12.8320 BFGS: 43 17:01:54 -455.338334 12.5301 BFGS: 44 17:01:54 -457.060746 12.2122 BFGS: 45 17:01:54 -458.721273 11.8821 BFGS: 46 17:01:54 -460.307905 11.5264 BFGS: 47 17:01:54 -461.832360 11.1832 BFGS: 48 17:01:54 -463.267067 10.7675 BFGS: 49 17:01:54 -464.650765 10.4227 BFGS: 50 17:01:55 -465.927137 9.9463 BFGS: 51 17:01:55 -467.156948 9.5773 BFGS: 52 17:01:55 -468.285594 9.1057 BFGS: 53 17:01:55 -469.346554 8.6830 BFGS: 54 17:01:55 -470.319919 8.2009 BFGS: 55 17:01:55 -471.220752 7.7376 BFGS: 56 17:01:56 -472.043140 7.2400 BFGS: 57 17:01:56 -472.793851 6.7433 BFGS: 58 17:01:56 -473.472832 6.2333 BFGS: 59 17:01:56 -474.084664 5.7123 BFGS: 60 17:01:56 -474.629703 5.2164 BFGS: 61 17:01:56 -475.111492 4.9944 BFGS: 62 17:01:57 -475.531298 4.7497 BFGS: 63 17:01:57 -475.892624 4.4645 BFGS: 64 17:01:57 -476.197627 4.1512 BFGS: 65 17:01:57 -476.449413 3.7868 BFGS: 66 17:01:57 -476.650837 3.3863 BFGS: 67 17:01:57 -476.806396 2.9162 BFGS: 68 17:01:57 -476.921664 2.4061 BFGS: 69 17:01:58 -477.004912 1.8510 BFGS: 70 17:01:58 -477.070116 1.8587 BFGS: 71 17:01:58 -477.134849 1.5960 BFGS: 72 17:01:58 -477.204354 1.0986 BFGS: 73 17:01:58 -477.260167 0.6793 BFGS: 74 17:01:58 -477.282910 0.3375 BFGS: 75 17:01:58 -477.285521 0.2856 BFGS: 76 17:01:58 -477.287241 0.2113 BFGS: 77 17:01:58 -477.289317 0.1547 BFGS: 78 17:01:58 -477.290830 0.0789 BFGS: 79 17:01:58 -477.291342 0.0608 BFGS: 80 17:01:58 -477.291511 0.0548 BFGS: 81 17:01:59 -477.291695 0.0409 BFGS: 82 17:01:59 -477.291817 0.0250 BFGS: 83 17:01:59 -477.291865 0.0157 BFGS: 84 17:01:59 -477.291890 0.0152 BFGS: 85 17:01:59 -477.291903 0.0135 BFGS: 86 17:01:59 -477.291910 0.0053 BFGS: 87 17:01:59 -477.291911 0.0010 BFGS: 88 17:01:59 -477.291911 0.0000 BFGS: 89 17:01:59 -477.291911 0.0000 BFGS: 90 17:01:59 -477.291911 0.0000 BFGS: 91 17:01:59 -477.291911 0.0000 BFGS: 92 17:02:00 -477.291911 0.0000 BFGS: 93 17:02:00 -477.291911 0.0000 Minimization converged after 93 steps. Maximum force component: 2.521998257442053e-09 eV/Angstrom Maximum stress component: 9.346149223022546e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[6.90350866e-01 0.00000000e+00 0.00000000e+00] [3.09649134e-01 0.00000000e+00 5.00000000e-01] [1.90350866e-01 5.00000000e-01 0.00000000e+00] [8.09649134e-01 5.00000000e-01 5.00000000e-01] [3.09649134e-01 1.54689202e-34 7.53794752e-34] [6.90350866e-01 1.42940205e-34 5.00000000e-01] [8.09649134e-01 5.00000000e-01 7.61673320e-34] [1.90350866e-01 5.00000000e-01 5.00000000e-01] [1.58688311e-36 8.42337998e-01 9.27767058e-02] [0.00000000e+00 1.57662002e-01 5.92776706e-01] [1.28274673e-36 8.42337998e-01 4.07223294e-01] [0.00000000e+00 1.57662002e-01 9.07223294e-01] [5.00000000e-01 3.42337998e-01 9.27767058e-02] [5.00000000e-01 6.57662002e-01 5.92776706e-01] [5.00000000e-01 3.42337998e-01 4.07223294e-01] [5.00000000e-01 6.57662002e-01 9.07223294e-01] [6.77615309e-01 6.47817886e-01 2.50000000e-01] [3.22384691e-01 3.52182114e-01 7.50000000e-01] [3.22384691e-01 6.47817886e-01 2.50000000e-01] [6.77615309e-01 3.52182114e-01 7.50000000e-01] [1.77615309e-01 1.47817886e-01 2.50000000e-01] [8.22384691e-01 8.52182114e-01 7.50000000e-01] [8.22384691e-01 1.47817886e-01 2.50000000e-01] [1.77615309e-01 8.52182114e-01 7.50000000e-01] [5.87747175e-39 4.92879487e-01 2.50000000e-01] [2.68967801e-36 5.07120513e-01 7.50000000e-01] [5.00000000e-01 9.92879487e-01 2.50000000e-01] [5.00000000e-01 7.12051346e-03 7.50000000e-01]] cellpar = Cell([[6.729746233202425, 1.1335880573479951e-36, 0.0], [7.011093793749992e-36, 5.615908991404563, 0.0], [0.0, 0.0, 7.867398451725593]]) forces = [[-1.36296205e-10 -2.29583324e-47 -3.10314153e-30] [ 1.36296205e-10 2.29583324e-47 0.00000000e+00] [-1.36296205e-10 -2.76885691e-31 -6.20628306e-30] [ 1.36296205e-10 2.29583324e-47 0.00000000e+00] [ 1.36296205e-10 2.29583324e-47 -3.10314153e-30] [-1.36296205e-10 -2.29583324e-47 6.20628306e-30] [ 1.36296205e-10 4.15328536e-31 0.00000000e+00] [-1.36296205e-10 -2.29583324e-47 6.20628306e-30] [-1.04996763e-45 -8.41027496e-10 -5.44299882e-10] [ 1.04996763e-45 8.41027496e-10 -5.44299882e-10] [-1.04996763e-45 -8.41027496e-10 5.44299882e-10] [ 1.04996763e-45 8.41027496e-10 5.44299882e-10] [-1.04996763e-45 -8.41027496e-10 -5.44299882e-10] [ 1.04996763e-45 8.41027496e-10 -5.44299882e-10] [-1.04996763e-45 -8.41027496e-10 5.44299882e-10] [ 1.04996763e-45 8.41027496e-10 5.44299882e-10] [-8.09885775e-10 7.94355647e-10 6.20628306e-30] [ 8.09885775e-10 -7.94355647e-10 -3.87892692e-31] [ 8.09885775e-10 7.94355647e-10 0.00000000e+00] [-8.09885775e-10 -7.94355647e-10 -7.36996114e-30] [-8.09885775e-10 7.94355647e-10 6.20628306e-30] [ 8.09885775e-10 -7.94355647e-10 -3.10314153e-30] [ 8.09885775e-10 7.94355647e-10 0.00000000e+00] [-8.09885775e-10 -7.94355647e-10 -6.20628306e-30] [ 3.14854930e-45 2.52199826e-09 0.00000000e+00] [-3.14854930e-45 -2.52199826e-09 -2.32735615e-30] [ 3.14854930e-45 2.52199826e-09 0.00000000e+00] [-3.14854930e-45 -2.52199826e-09 -7.75785383e-31]] stress = [ 9.08049779e-11 4.81397628e-11 -9.34614922e-11 0.00000000e+00 0.00000000e+00 -7.15124222e-47] energy per atom = -17.046139683884512 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0