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 13:24:54 -300.640789 17.510886 BFGS: 1 13:24:54 -303.330417 17.603584 BFGS: 2 13:24:55 -306.032932 17.696387 BFGS: 3 13:24:56 -308.748103 17.789763 BFGS: 4 13:24:56 -311.475931 17.884127 BFGS: 5 13:24:57 -314.216625 17.979767 BFGS: 6 13:24:58 -316.970523 18.076768 BFGS: 7 13:24:58 -319.737980 18.174938 BFGS: 8 13:24:59 -322.519216 18.273773 BFGS: 9 13:24:59 -325.314163 18.372468 BFGS: 10 13:25:00 -328.123157 18.479971 BFGS: 11 13:25:01 -330.946485 18.594702 BFGS: 12 13:25:01 -333.785243 18.705673 BFGS: 13 13:25:02 -336.636178 18.792382 BFGS: 14 13:25:03 -339.493855 18.873805 BFGS: 15 13:25:03 -342.356252 18.949376 BFGS: 16 13:25:04 -345.221460 19.018813 BFGS: 17 13:25:05 -348.087843 19.082110 BFGS: 18 13:25:05 -350.954170 19.139497 BFGS: 19 13:25:06 -353.819715 19.191344 BFGS: 20 13:25:07 -356.684297 19.238024 BFGS: 21 13:25:08 -359.548224 19.279742 BFGS: 22 13:25:08 -362.412120 19.316404 BFGS: 23 13:25:09 -365.276684 19.347594 BFGS: 24 13:25:09 -368.142511 19.372672 BFGS: 25 13:25:10 -371.010048 19.390938 BFGS: 26 13:25:11 -373.879924 19.401814 BFGS: 27 13:25:11 -376.750177 19.404531 BFGS: 28 13:25:12 -379.620204 19.398477 BFGS: 29 13:25:12 -382.489202 19.383267 BFGS: 30 13:25:13 -385.356287 19.358656 BFGS: 31 13:25:13 -388.223708 19.345424 BFGS: 32 13:25:14 -391.088051 19.301188 BFGS: 33 13:25:15 -393.948649 19.263056 BFGS: 34 13:25:16 -396.803914 19.211226 BFGS: 35 13:25:16 -399.655237 19.147985 BFGS: 36 13:25:17 -402.498543 19.074405 BFGS: 37 13:25:18 -405.335177 18.981518 BFGS: 38 13:25:19 -408.162110 18.891236 BFGS: 39 13:25:20 -410.976856 18.779106 BFGS: 40 13:25:21 -413.779675 18.648473 BFGS: 41 13:25:22 -416.565002 18.510888 BFGS: 42 13:25:22 -419.331960 18.354361 BFGS: 43 13:25:23 -422.077388 18.183424 BFGS: 44 13:25:24 -424.798215 17.997584 BFGS: 45 13:25:25 -427.491929 17.795959 BFGS: 46 13:25:26 -430.155442 17.577908 BFGS: 47 13:25:27 -432.785973 17.342553 BFGS: 48 13:25:28 -435.380324 17.089196 BFGS: 49 13:25:28 -437.935698 16.819463 BFGS: 50 13:25:29 -440.448677 16.527621 BFGS: 51 13:25:30 -442.916724 16.225870 BFGS: 52 13:25:31 -445.336665 15.891998 BFGS: 53 13:25:32 -447.704086 15.536080 BFGS: 54 13:25:33 -450.016519 15.156490 BFGS: 55 13:25:34 -452.268553 14.753437 BFGS: 56 13:25:35 -454.459559 14.323746 BFGS: 57 13:25:36 -456.579711 13.870619 BFGS: 58 13:25:37 -458.636383 13.384143 BFGS: 59 13:25:38 -460.602160 12.880943 BFGS: 60 13:25:38 -462.511984 12.329216 BFGS: 61 13:25:39 -464.318017 11.766916 BFGS: 62 13:25:40 -466.047577 11.159118 BFGS: 63 13:25:41 -467.676661 10.524949 BFGS: 64 13:25:42 -469.210440 9.852102 BFGS: 65 13:25:42 -470.638443 9.145439 BFGS: 66 13:25:43 -471.958214 8.399543 BFGS: 67 13:25:44 -473.162627 7.620982 BFGS: 68 13:25:45 -474.249481 6.823572 BFGS: 69 13:25:46 -475.210244 5.980091 BFGS: 70 13:25:47 -476.042624 5.079228 BFGS: 71 13:25:48 -476.734502 4.135906 BFGS: 72 13:25:48 -477.285523 3.162880 BFGS: 73 13:25:49 -477.681545 2.113962 BFGS: 74 13:25:51 -477.916515 1.005789 BFGS: 75 13:25:52 -477.972116 0.485627 BFGS: 76 13:25:53 -477.982169 0.219923 BFGS: 77 13:25:54 -477.985065 0.023762 BFGS: 78 13:25:55 -477.985101 0.002065 BFGS: 79 13:25:56 -477.985101 0.000130 BFGS: 80 13:25:57 -477.985101 0.000037 BFGS: 81 13:25:57 -477.985101 0.000000 BFGS: 82 13:25:58 -477.985101 0.000000 Minimization converged after 82 steps. Maximum force component: 2.205010275842973e-09 eV/Angstrom Maximum stress component: 7.571113053962343e-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] [0.00000000e+00 1.84447248e-01 3.16417413e-01] [5.12939206e-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 0.00000000e+00 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] [4.63307795e-68 1.00000000e+00 1.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[6.404737739626104, -1.1545334808655299e-36, 0.0], [-1.545470955995193e-35, 6.404737739626104, 0.0], [0.0, 0.0, 6.404737739626104]]) forces = [[ 5.32071644e-45 -2.20501028e-09 2.16667059e-09] [-5.32071644e-45 2.20501028e-09 2.16667059e-09] [ 5.32071644e-45 -2.20501028e-09 -2.16667059e-09] [-5.32071644e-45 2.20501028e-09 -2.16667059e-09] [ 2.16667059e-09 -3.90569269e-46 -2.20501028e-09] [ 2.16667059e-09 -3.90569269e-46 2.20501028e-09] [-2.16667059e-09 3.90569269e-46 -2.20501028e-09] [-2.16667059e-09 3.90569269e-46 2.20501028e-09] [-2.20501028e-09 2.16667059e-09 0.00000000e+00] [ 2.20501028e-09 2.16667059e-09 8.42074535e-31] [-2.20501028e-09 -2.16667059e-09 0.00000000e+00] [ 2.20501028e-09 -2.16667059e-09 0.00000000e+00] [-2.10518634e-31 -2.20501028e-09 2.16667059e-09] [ 4.21037268e-31 2.20501028e-09 2.16667059e-09] [ 2.10518634e-31 -2.20501028e-09 -2.16667059e-09] [-5.32071644e-45 2.20501028e-09 -2.16667059e-09] [ 2.16667059e-09 -2.10518634e-31 -2.20501028e-09] [ 2.16667059e-09 4.21037268e-31 2.20501028e-09] [-2.16667059e-09 2.10518634e-31 -2.20501028e-09] [-2.16667059e-09 3.90569269e-46 2.20501028e-09] [-2.20501028e-09 2.16667059e-09 -1.97361219e-31] [ 2.20501028e-09 2.16667059e-09 4.34194682e-31] [-2.20501028e-09 -2.16667059e-09 2.26965402e-31] [ 2.20501028e-09 -2.16667059e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 7.57111305e-11 7.57111305e-11 7.57111305e-11 0.00000000e+00 0.00000000e+00 -6.41027228e-33] energy per atom = -18.384042353688717 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0