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 16:53:44 -351.303819 17.469990 BFGS: 1 16:53:45 -354.655193 17.449004 BFGS: 2 16:53:45 -357.425658 17.450855 BFGS: 3 16:53:45 -360.115329 17.450702 BFGS: 4 16:53:46 -362.782325 17.444202 BFGS: 5 16:53:46 -365.442645 17.430958 BFGS: 6 16:53:46 -368.101709 17.408294 BFGS: 7 16:53:47 -370.761094 17.376771 BFGS: 8 16:53:47 -373.420867 17.336274 BFGS: 9 16:53:47 -376.080378 17.295403 BFGS: 10 16:53:48 -378.737734 17.237679 BFGS: 11 16:53:48 -381.393466 17.177332 BFGS: 12 16:53:48 -384.041382 17.102549 BFGS: 13 16:53:49 -386.687066 17.019358 BFGS: 14 16:53:49 -389.321015 16.932640 BFGS: 15 16:53:49 -391.942056 16.835450 BFGS: 16 16:53:49 -394.546798 16.728974 BFGS: 17 16:53:50 -397.130799 16.615328 BFGS: 18 16:53:50 -399.694428 16.493587 BFGS: 19 16:53:50 -402.233809 16.370475 BFGS: 20 16:53:50 -404.746785 16.246692 BFGS: 21 16:53:50 -407.232525 16.106306 BFGS: 22 16:53:50 -409.692629 15.962323 BFGS: 23 16:53:50 -412.126860 15.813249 BFGS: 24 16:53:50 -414.540423 15.773608 BFGS: 25 16:53:50 -416.934519 15.717910 BFGS: 26 16:53:50 -419.307710 15.648656 BFGS: 27 16:53:50 -421.660094 15.568217 BFGS: 28 16:53:50 -423.992602 15.481004 BFGS: 29 16:53:50 -426.307265 15.376899 BFGS: 30 16:53:50 -428.603255 15.260775 BFGS: 31 16:53:50 -430.876452 15.132567 BFGS: 32 16:53:50 -433.120856 14.991152 BFGS: 33 16:53:50 -435.335813 14.837220 BFGS: 34 16:53:50 -437.519397 14.671735 BFGS: 35 16:53:50 -439.669735 14.494368 BFGS: 36 16:53:50 -441.782873 14.302895 BFGS: 37 16:53:50 -443.855951 14.093432 BFGS: 38 16:53:50 -445.887385 13.867899 BFGS: 39 16:53:50 -447.877266 13.629261 BFGS: 40 16:53:50 -449.821732 13.383856 BFGS: 41 16:53:50 -451.713891 13.118853 BFGS: 42 16:53:50 -453.552822 12.831952 BFGS: 43 16:53:50 -455.338334 12.530067 BFGS: 44 16:53:50 -457.060746 12.212215 BFGS: 45 16:53:50 -458.721273 11.882078 BFGS: 46 16:53:51 -460.307905 11.526444 BFGS: 47 16:53:51 -461.832360 11.183166 BFGS: 48 16:53:51 -463.267067 10.767530 BFGS: 49 16:53:51 -464.650765 10.422710 BFGS: 50 16:53:51 -465.927137 9.946281 BFGS: 51 16:53:51 -467.156948 9.577279 BFGS: 52 16:53:51 -468.285594 9.105723 BFGS: 53 16:53:51 -469.346554 8.682952 BFGS: 54 16:53:51 -470.319919 8.200927 BFGS: 55 16:53:51 -471.220752 7.737593 BFGS: 56 16:53:51 -472.043140 7.240025 BFGS: 57 16:53:51 -472.793851 6.743309 BFGS: 58 16:53:51 -473.472832 6.233303 BFGS: 59 16:53:51 -474.084664 5.712343 BFGS: 60 16:53:51 -474.629703 5.216355 BFGS: 61 16:53:51 -475.111492 4.994399 BFGS: 62 16:53:51 -475.531298 4.749698 BFGS: 63 16:53:51 -475.892624 4.464463 BFGS: 64 16:53:51 -476.197627 4.151241 BFGS: 65 16:53:51 -476.449413 3.786785 BFGS: 66 16:53:51 -476.650837 3.386302 BFGS: 67 16:53:51 -476.806396 2.916194 BFGS: 68 16:53:51 -476.921664 2.406141 BFGS: 69 16:53:51 -477.004912 1.850989 BFGS: 70 16:53:52 -477.070116 1.858674 BFGS: 71 16:53:52 -477.134849 1.595958 BFGS: 72 16:53:52 -477.204354 1.098572 BFGS: 73 16:53:52 -477.260167 0.679271 BFGS: 74 16:53:52 -477.282910 0.337527 BFGS: 75 16:53:52 -477.285521 0.285572 BFGS: 76 16:53:52 -477.287241 0.211301 BFGS: 77 16:53:52 -477.289317 0.154703 BFGS: 78 16:53:52 -477.290830 0.078909 BFGS: 79 16:53:52 -477.291342 0.060814 BFGS: 80 16:53:52 -477.291511 0.054785 BFGS: 81 16:53:52 -477.291695 0.040922 BFGS: 82 16:53:52 -477.291817 0.024993 BFGS: 83 16:53:52 -477.291865 0.015707 BFGS: 84 16:53:52 -477.291890 0.015162 BFGS: 85 16:53:52 -477.291903 0.013456 BFGS: 86 16:53:52 -477.291910 0.005343 BFGS: 87 16:53:52 -477.291911 0.000951 BFGS: 88 16:53:52 -477.291911 0.000049 BFGS: 89 16:53:52 -477.291911 0.000010 BFGS: 90 16:53:52 -477.291911 0.000002 BFGS: 91 16:53:52 -477.291911 0.000000 BFGS: 92 16:53:52 -477.291911 0.000000 BFGS: 93 16:53:52 -477.291911 0.000000 Minimization converged after 93 steps. Maximum force component: 2.5218514173620805e-09 eV/Angstrom Maximum stress component: 9.345819325552447e-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 1.87496871e-34 2.19812448e-33] [3.09649134e-01 1.50336911e-34 5.00000000e-01] [1.90350866e-01 5.00000000e-01 2.20630886e-33] [8.09649134e-01 5.00000000e-01 5.00000000e-01] [3.09649134e-01 0.00000000e+00 7.56830283e-34] [6.90350866e-01 0.00000000e+00 5.00000000e-01] [8.09649134e-01 5.00000000e-01 7.58339324e-34] [1.90350866e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 8.42337998e-01 9.27767058e-02] [7.64158581e-36 1.57662002e-01 5.92776706e-01] [0.00000000e+00 8.42337998e-01 4.07223294e-01] [3.05331214e-36 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] [0.00000000e+00 4.92879487e-01 2.50000000e-01] [2.06891311e-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, -8.878224900635442e-36, 0.0], [-3.820716171314249e-36, 5.615908991404563, 0.0], [0.0, 0.0, 7.8673984517255935]]) forces = [[-1.36323625e-10 5.53771381e-31 9.30942460e-30] [ 1.36323625e-10 -1.79845087e-46 -1.24125661e-29] [-1.36323625e-10 1.10754276e-30 6.20628306e-30] [ 1.36323625e-10 -2.21508553e-30 -1.24125661e-29] [ 1.36323625e-10 -5.53771381e-31 1.55157077e-29] [-1.36323625e-10 1.79845087e-46 1.24125661e-29] [ 1.36323625e-10 -1.10754276e-30 6.20628306e-30] [-1.36323625e-10 1.79845087e-46 1.24125661e-29] [ 5.72157544e-46 -8.40990158e-10 -5.44331054e-10] [-5.72157544e-46 8.40990158e-10 -5.44331054e-10] [ 5.72157544e-46 -8.40990158e-10 5.44331054e-10] [-5.72157544e-46 8.40990158e-10 5.44331054e-10] [ 5.72157544e-46 -8.40990158e-10 -5.44331054e-10] [-5.72157544e-46 8.40990158e-10 -5.44331054e-10] [ 5.72157544e-46 -8.40990158e-10 5.44331054e-10] [-5.72157544e-46 8.40990158e-10 5.44331054e-10] [-8.09973451e-10 7.94406890e-10 0.00000000e+00] [ 8.09973451e-10 -7.94406890e-10 2.32735615e-30] [ 8.09973451e-10 7.94406890e-10 0.00000000e+00] [-8.09973451e-10 -7.94406890e-10 7.75785383e-31] [-8.09973451e-10 7.94406890e-10 0.00000000e+00] [ 8.09973451e-10 -7.94406890e-10 -1.55157077e-30] [ 8.09973451e-10 7.94406890e-10 0.00000000e+00] [-8.09973451e-10 -7.94406890e-10 2.32735615e-30] [-2.65441685e-30 2.52185142e-09 0.00000000e+00] [ 1.71571130e-45 -2.52185142e-09 1.74551711e-30] [-1.32720843e-30 2.52185142e-09 0.00000000e+00] [ 6.63604213e-31 -2.52185142e-09 5.43049768e-30]] stress = [ 9.08067540e-11 4.81434951e-11 -9.34581933e-11 0.00000000e+00 0.00000000e+00 -6.52276461e-34] energy per atom = -17.0461396838845 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0