element(s): ['Al', 'Co'] AFLOW prototype label: A5B2_hP28_194_ahk_ch Parameter names: ['a', 'c/a', 'x3', 'x4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.6036', '0.98991267', '0.53345102', '0.87261969', '0.19531503', '0.059205439'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Co', 'Co'] representative atom coordinates = [[0. 0. 0. ] [0.53345102 0.06690204 0.25 ] [0.19531503 0.39063006 0.44079456] [0.33333333 0.66666667 0.25 ] [0.87261969 0.74523938 0.25 ]] spacegroup = 194 cell = [[7.6036, 0, 0], [-3.8018, 6.5849107602154, 0], [0, 0, 7.5269]] ========================================= Step Time Energy fmax BFGS: 0 16:54:43 -365.131185 12.945776 BFGS: 1 16:54:43 -372.100627 13.621254 BFGS: 2 16:54:44 -376.324412 13.729617 BFGS: 3 16:54:45 -379.849072 13.684412 BFGS: 4 16:54:45 -383.019190 13.563962 BFGS: 5 16:54:46 -385.950249 13.369851 BFGS: 6 16:54:46 -388.686700 13.139322 BFGS: 7 16:54:47 -391.251557 12.876630 BFGS: 8 16:54:47 -393.630737 12.599868 BFGS: 9 16:54:48 -395.830007 12.317487 BFGS: 10 16:54:48 -397.877857 12.035793 BFGS: 11 16:54:49 -399.799709 11.758501 BFGS: 12 16:54:49 -401.616298 11.489721 BFGS: 13 16:54:50 -403.350852 11.234370 BFGS: 14 16:54:50 -405.022110 10.985572 BFGS: 15 16:54:51 -406.642708 10.728434 BFGS: 16 16:54:51 -408.221311 10.472671 BFGS: 17 16:54:52 -409.749801 10.218736 BFGS: 18 16:54:52 -411.211663 9.970413 BFGS: 19 16:54:53 -412.609888 9.731225 BFGS: 20 16:54:53 -413.945932 9.500003 BFGS: 21 16:54:54 -415.222096 9.258668 BFGS: 22 16:54:54 -416.440311 9.016105 BFGS: 23 16:54:55 -417.601263 8.773310 BFGS: 24 16:54:55 -418.707066 8.534723 BFGS: 25 16:54:56 -419.758855 8.291193 BFGS: 26 16:54:56 -420.758994 8.056792 BFGS: 27 16:54:58 -421.709893 7.815309 BFGS: 28 16:55:00 -422.613033 7.569597 BFGS: 29 16:55:02 -423.470642 7.326409 BFGS: 30 16:55:04 -424.284782 7.085030 BFGS: 31 16:55:05 -425.058547 6.839371 BFGS: 32 16:55:05 -425.793299 6.597238 BFGS: 33 16:55:06 -426.493293 6.356727 BFGS: 34 16:55:07 -427.158030 6.107341 BFGS: 35 16:55:08 -427.793983 5.869878 BFGS: 36 16:55:08 -428.398604 5.615009 BFGS: 37 16:55:09 -428.979158 5.381164 BFGS: 38 16:55:09 -429.533183 5.131055 BFGS: 39 16:55:10 -430.065443 4.892659 BFGS: 40 16:55:11 -430.576415 4.647102 BFGS: 41 16:55:11 -431.068701 4.405189 BFGS: 42 16:55:12 -431.543628 4.161884 BFGS: 43 16:55:12 -432.003224 3.920281 BFGS: 44 16:55:13 -432.448822 3.677907 BFGS: 45 16:55:14 -432.881910 3.439146 BFGS: 46 16:55:15 -433.303644 3.196194 BFGS: 47 16:55:15 -433.714869 2.952679 BFGS: 48 16:55:16 -434.116502 2.707968 BFGS: 49 16:55:17 -434.509885 2.723075 BFGS: 50 16:55:17 -434.894901 3.044854 BFGS: 51 16:55:18 -435.271803 3.356508 BFGS: 52 16:55:19 -435.642107 3.656035 BFGS: 53 16:55:19 -436.004438 3.946969 BFGS: 54 16:55:20 -436.358574 4.224757 BFGS: 55 16:55:21 -436.705732 4.484304 BFGS: 56 16:55:22 -437.044139 4.735358 BFGS: 57 16:55:22 -437.373796 4.969779 BFGS: 58 16:55:23 -437.693458 5.183371 BFGS: 59 16:55:24 -438.002972 5.378694 BFGS: 60 16:55:25 -438.300969 5.544089 BFGS: 61 16:55:26 -438.587471 5.690590 BFGS: 62 16:55:26 -438.860289 5.793445 BFGS: 63 16:55:27 -439.120474 5.873081 BFGS: 64 16:55:28 -439.364707 5.894898 BFGS: 65 16:55:29 -439.579142 5.874569 BFGS: 66 16:55:30 -439.771601 5.800435 BFGS: 67 16:55:31 -439.947641 5.668279 BFGS: 68 16:55:32 -440.113810 5.479958 BFGS: 69 16:55:32 -440.275140 5.252392 BFGS: 70 16:55:33 -440.435598 4.971675 BFGS: 71 16:55:34 -440.596913 4.654728 BFGS: 72 16:55:35 -440.760900 4.301164 BFGS: 73 16:55:35 -440.927634 3.917279 BFGS: 74 16:55:36 -441.096416 3.509043 BFGS: 75 16:55:36 -441.265255 3.073422 BFGS: 76 16:55:37 -441.431594 2.640946 BFGS: 77 16:55:37 -441.591896 2.362968 BFGS: 78 16:55:38 -441.741363 2.027157 BFGS: 79 16:55:38 -441.872739 1.627381 BFGS: 80 16:55:38 -441.979493 1.148716 BFGS: 81 16:55:39 -442.049844 0.554587 BFGS: 82 16:55:39 -442.065780 0.193834 BFGS: 83 16:55:40 -442.068488 0.172334 BFGS: 84 16:55:40 -442.071190 0.046777 BFGS: 85 16:55:40 -442.071316 0.011124 BFGS: 86 16:55:41 -442.071327 0.005859 BFGS: 87 16:55:41 -442.071329 0.004312 BFGS: 88 16:55:42 -442.071330 0.000507 BFGS: 89 16:55:42 -442.071330 0.000089 BFGS: 90 16:55:43 -442.071330 0.000031 BFGS: 91 16:55:43 -442.071330 0.000007 BFGS: 92 16:55:43 -442.071330 0.000001 BFGS: 93 16:55:44 -442.071330 0.000000 BFGS: 94 16:55:44 -442.071330 0.000000 Minimization converged after 94 steps. Maximum force component: 3.438421132981848e-09 eV/Angstrom Maximum stress component: 1.2295350542751253e-10 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', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [7.09158396e-53 0.00000000e+00 5.00000000e-01] [5.39226975e-01 7.84539496e-02 2.50000000e-01] [9.21546050e-01 4.60773025e-01 2.50000000e-01] [5.39226975e-01 4.60773025e-01 2.50000000e-01] [4.60773025e-01 9.21546050e-01 7.50000000e-01] [7.84539496e-02 5.39226975e-01 7.50000000e-01] [4.60773025e-01 5.39226975e-01 7.50000000e-01] [2.07085334e-01 4.14170669e-01 4.79415871e-01] [5.85829331e-01 7.92914666e-01 4.79415871e-01] [2.07085334e-01 7.92914666e-01 4.79415871e-01] [7.92914666e-01 5.85829331e-01 9.79415871e-01] [4.14170669e-01 2.07085334e-01 9.79415871e-01] [7.92914666e-01 2.07085334e-01 9.79415871e-01] [4.14170669e-01 2.07085334e-01 5.20584129e-01] [7.92914666e-01 5.85829331e-01 5.20584129e-01] [7.92914666e-01 2.07085334e-01 5.20584129e-01] [5.85829331e-01 7.92914666e-01 2.05841294e-02] [2.07085334e-01 4.14170669e-01 2.05841294e-02] [2.07085334e-01 7.92914666e-01 2.05841294e-02] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [8.87884377e-01 7.75768754e-01 2.50000000e-01] [2.24231246e-01 1.12115623e-01 2.50000000e-01] [8.87884377e-01 1.12115623e-01 2.50000000e-01] [1.12115623e-01 2.24231246e-01 7.50000000e-01] [7.75768754e-01 8.87884377e-01 7.50000000e-01] [1.12115623e-01 8.87884377e-01 7.50000000e-01]] cellpar = Cell([[6.702324925807244, -1.133135224506058e-18, 2.9817037277839885e-36], [-3.351162462903622, 5.804383650166705, 9.199152417419653e-37], [-8.160160503926143e-36, -1.690503776923531e-36, 7.552377107295259]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.68998894e-26 -2.64309630e-09 -1.09777196e-45] [ 2.28898854e-09 1.32154815e-09 1.56720212e-45] [-2.28898854e-09 1.32154815e-09 -4.69430162e-46] [-3.68998894e-26 2.64309630e-09 1.09777196e-45] [-2.28898854e-09 -1.32154815e-09 -1.56720212e-45] [ 2.28898854e-09 -1.32154815e-09 4.69430162e-46] [-2.53323451e-26 3.43842113e-09 -1.95547319e-09] [-2.97776005e-09 -1.71921057e-09 -1.95547319e-09] [ 2.97776005e-09 -1.71921057e-09 -1.95547319e-09] [ 4.38922651e-25 -3.43842113e-09 -1.95547319e-09] [ 2.97776005e-09 1.71921057e-09 -1.95547319e-09] [-2.97776005e-09 1.71921057e-09 -1.95547319e-09] [ 2.97776005e-09 1.71921057e-09 1.95547319e-09] [ 2.53323451e-26 -3.43842113e-09 1.95547319e-09] [-2.97776005e-09 1.71921057e-09 1.95547319e-09] [-2.97776005e-09 -1.71921057e-09 1.95547319e-09] [-2.53323451e-26 3.43842113e-09 1.95547319e-09] [ 2.97776005e-09 -1.71921057e-09 1.95547319e-09] [-1.49804060e-29 7.63141890e-30 -9.92962507e-31] [ 1.76240070e-30 3.05256756e-30 2.05188978e-66] [ 6.76711597e-25 3.42420352e-09 1.42219359e-45] [-2.96544723e-09 -1.71210176e-09 -2.03035320e-45] [ 2.96544723e-09 -1.71210176e-09 6.08159609e-46] [ 1.50469016e-25 -3.42420352e-09 -1.42219359e-45] [ 2.96544723e-09 1.71210176e-09 2.03035320e-45] [-2.96544723e-09 1.71210176e-09 -6.08159609e-46]] stress = [ 1.17533837e-10 1.17533837e-10 1.22953505e-10 -1.27467168e-32 -1.29870359e-33 8.73909363e-27] energy per atom = -15.788261769808171 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0