element(s): ['Al', 'Mn'] AFLOW prototype label: A12B_cI26_204_g_a Parameter names: ['a', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4821', '0.81540247', '0.3065872'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Mn'] representative atom coordinates = [[0. 0.81540247 0.3065872 ] [0. 0. 0. ]] spacegroup = 204 cell = [[7.4821, 0, 0], [0, 7.4821, 0], [0, 0, 7.4821]] ========================================= Step Time Energy fmax BFGS: 0 13:39:40 -300.640789 17.5109 BFGS: 1 13:39:41 -303.330417 17.6036 BFGS: 2 13:39:41 -306.032932 17.6964 BFGS: 3 13:39:42 -308.748103 17.7898 BFGS: 4 13:39:42 -311.475931 17.8841 BFGS: 5 13:39:43 -314.216625 17.9798 BFGS: 6 13:39:44 -316.970523 18.0768 BFGS: 7 13:39:44 -319.737980 18.1749 BFGS: 8 13:39:45 -322.519216 18.2738 BFGS: 9 13:39:46 -325.314163 18.3725 BFGS: 10 13:39:46 -328.123157 18.4800 BFGS: 11 13:39:47 -330.946485 18.5947 BFGS: 12 13:39:48 -333.785243 18.7057 BFGS: 13 13:39:48 -336.636178 18.7924 BFGS: 14 13:39:48 -339.493855 18.8738 BFGS: 15 13:39:48 -342.356252 18.9494 BFGS: 16 13:39:48 -345.221460 19.0188 BFGS: 17 13:39:49 -348.087843 19.0821 BFGS: 18 13:39:49 -350.954170 19.1395 BFGS: 19 13:39:49 -353.819715 19.1913 BFGS: 20 13:39:49 -356.684297 19.2380 BFGS: 21 13:39:49 -359.548224 19.2797 BFGS: 22 13:39:49 -362.412120 19.3164 BFGS: 23 13:39:49 -365.276684 19.3476 BFGS: 24 13:39:49 -368.142511 19.3727 BFGS: 25 13:39:49 -371.010048 19.3909 BFGS: 26 13:39:49 -373.879924 19.4018 BFGS: 27 13:39:49 -376.750177 19.4045 BFGS: 28 13:39:49 -379.620204 19.3985 BFGS: 29 13:39:49 -382.489202 19.3833 BFGS: 30 13:39:49 -385.356287 19.3587 BFGS: 31 13:39:49 -388.223708 19.3454 BFGS: 32 13:39:49 -391.088051 19.3012 BFGS: 33 13:39:49 -393.948649 19.2631 BFGS: 34 13:39:49 -396.803914 19.2112 BFGS: 35 13:39:49 -399.655237 19.1480 BFGS: 36 13:39:49 -402.498543 19.0744 BFGS: 37 13:39:49 -405.335177 18.9815 BFGS: 38 13:39:50 -408.162110 18.8912 BFGS: 39 13:39:50 -410.976856 18.7791 BFGS: 40 13:39:50 -413.779675 18.6485 BFGS: 41 13:39:50 -416.565002 18.5109 BFGS: 42 13:39:50 -419.331960 18.3544 BFGS: 43 13:39:50 -422.077388 18.1834 BFGS: 44 13:39:50 -424.798215 17.9976 BFGS: 45 13:39:50 -427.491929 17.7960 BFGS: 46 13:39:50 -430.155442 17.5779 BFGS: 47 13:39:50 -432.785973 17.3426 BFGS: 48 13:39:50 -435.380324 17.0892 BFGS: 49 13:39:50 -437.935698 16.8195 BFGS: 50 13:39:50 -440.448677 16.5276 BFGS: 51 13:39:50 -442.916724 16.2259 BFGS: 52 13:39:50 -445.336665 15.8920 BFGS: 53 13:39:50 -447.704086 15.5361 BFGS: 54 13:39:50 -450.016519 15.1565 BFGS: 55 13:39:50 -452.268553 14.7534 BFGS: 56 13:39:50 -454.459559 14.3237 BFGS: 57 13:39:50 -456.579711 13.8706 BFGS: 58 13:39:50 -458.636383 13.3841 BFGS: 59 13:39:50 -460.602160 12.8809 BFGS: 60 13:39:50 -462.511984 12.3292 BFGS: 61 13:39:50 -464.318017 11.7669 BFGS: 62 13:39:50 -466.047577 11.1591 BFGS: 63 13:39:50 -467.676661 10.5249 BFGS: 64 13:39:50 -469.210440 9.8521 BFGS: 65 13:39:50 -470.638443 9.1454 BFGS: 66 13:39:50 -471.958214 8.3995 BFGS: 67 13:39:51 -473.162627 7.6210 BFGS: 68 13:39:51 -474.249481 6.8236 BFGS: 69 13:39:51 -475.210244 5.9801 BFGS: 70 13:39:51 -476.042624 5.0792 BFGS: 71 13:39:51 -476.734502 4.1359 BFGS: 72 13:39:51 -477.285523 3.1629 BFGS: 73 13:39:51 -477.681545 2.1140 BFGS: 74 13:39:51 -477.916515 1.0058 BFGS: 75 13:39:51 -477.972116 0.4856 BFGS: 76 13:39:51 -477.982169 0.2199 BFGS: 77 13:39:51 -477.985065 0.0238 BFGS: 78 13:39:51 -477.985101 0.0021 BFGS: 79 13:39:51 -477.985101 0.0001 BFGS: 80 13:39:51 -477.985101 0.0000 BFGS: 81 13:39:51 -477.985101 0.0000 BFGS: 82 13:39:51 -477.985101 0.0000 Minimization converged after 82 steps. Maximum force component: 2.205053427613468e-09 eV/Angstrom Maximum stress component: 7.571155101120238e-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', 'Mn', 'Mn'] basis = [[0.00000000e+00 8.15552752e-01 3.16417413e-01] [7.98799293e-37 1.84447248e-01 3.16417413e-01] [5.12789819e-34 8.15552752e-01 6.83582587e-01] [0.00000000e+00 1.84447248e-01 6.83582587e-01] [3.16417413e-01 1.00000000e+00 8.15552752e-01] [3.16417413e-01 6.81273955e-37 1.84447248e-01] [6.83582587e-01 1.00000000e+00 8.15552752e-01] [6.83582587e-01 0.00000000e+00 1.84447248e-01] [8.15552752e-01 3.16417413e-01 1.00000000e+00] [1.84447248e-01 3.16417413e-01 1.00000000e+00] [8.15552752e-01 6.83582587e-01 1.00000000e+00] [1.84447248e-01 6.83582587e-01 1.00000000e+00] [5.00000000e-01 3.15552752e-01 8.16417413e-01] [5.00000000e-01 6.84447248e-01 8.16417413e-01] [5.00000000e-01 3.15552752e-01 1.83582587e-01] [5.00000000e-01 6.84447248e-01 1.83582587e-01] [8.16417413e-01 5.00000000e-01 3.15552752e-01] [8.16417413e-01 5.00000000e-01 6.84447248e-01] [1.83582587e-01 5.00000000e-01 3.15552752e-01] [1.83582587e-01 5.00000000e-01 6.84447248e-01] [3.15552752e-01 8.16417413e-01 5.00000000e-01] [6.84447248e-01 8.16417413e-01 5.00000000e-01] [3.15552752e-01 1.83582587e-01 5.00000000e-01] [6.84447248e-01 1.83582587e-01 5.00000000e-01] [0.00000000e+00 1.00000000e+00 1.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[6.404737739626104, -2.374306292929846e-36, 0.0], [-4.777281584614589e-37, 6.404737739626104, 0.0], [0.0, 0.0, 6.404737739626104]]) forces = [[ 1.64474512e-46 -2.20505343e-09 2.16667979e-09] [-1.64474512e-46 2.20505343e-09 2.16667979e-09] [ 1.64474512e-46 -2.20505343e-09 -2.16667979e-09] [-1.64474512e-46 2.20505343e-09 -2.16667979e-09] [ 2.16667979e-09 -8.03211885e-46 -2.20505343e-09] [ 2.16667979e-09 -8.03211885e-46 2.20505343e-09] [-2.16667979e-09 8.03211885e-46 -2.20505343e-09] [-2.16667979e-09 8.03211885e-46 2.20505343e-09] [-2.20505343e-09 2.16667979e-09 0.00000000e+00] [ 2.20505343e-09 2.16667979e-09 0.00000000e+00] [-2.20505343e-09 -2.16667979e-09 0.00000000e+00] [ 2.20505343e-09 -2.16667979e-09 0.00000000e+00] [-5.26296584e-32 -2.20505343e-09 2.16667979e-09] [-1.64474512e-46 2.20505343e-09 2.16667979e-09] [-1.05259317e-31 -2.20505343e-09 -2.16667979e-09] [-1.64474512e-46 2.20505343e-09 -2.16667979e-09] [ 2.16667979e-09 -2.10518634e-31 -2.20505343e-09] [ 2.16667979e-09 5.26296584e-32 2.20505343e-09] [-2.16667979e-09 -2.10518634e-31 -2.20505343e-09] [-2.16667979e-09 -1.05259317e-31 2.20505343e-09] [-2.20505343e-09 2.16667979e-09 -2.10518634e-31] [ 2.20505343e-09 2.16667979e-09 -1.31574146e-32] [-2.20505343e-09 -2.16667979e-09 -1.05259317e-31] [ 2.20505343e-09 -2.16667979e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 7.57115510e-11 7.57115510e-11 7.57115510e-11 0.00000000e+00 0.00000000e+00 -5.14414231e-63] energy per atom = -18.384042353688713 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0