element(s): ['Al', 'Pt'] AFLOW prototype label: A3B2_hP10_164_abcd_2d Parameter names: ['a', 'c/a', 'z3', 'z4', 'z5', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1124', '2.6878951', '0.22831489', '0.33657854', '0.10567094', '0.59254441'] model name: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Pt', 'Pt'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0. 0. 0.22831489] [0.33333333 0.66666667 0.66342146] [0.33333333 0.66666667 0.89432906] [0.33333333 0.66666667 0.40745559]] spacegroup = 164 cell = [[4.1124, 0, 0], [-2.0562, 3.5614428705231, 0], [0, 0, 11.0537]] ========================================= Step Time Energy fmax BFGS: 0 15:22:27 -37.962508 2.429601 BFGS: 1 15:22:27 -38.235466 2.290689 BFGS: 2 15:22:27 -38.580580 2.099308 BFGS: 3 15:22:27 -38.880138 1.917096 BFGS: 4 15:22:27 -39.141410 1.742798 BFGS: 5 15:22:27 -39.369605 1.575052 BFGS: 6 15:22:27 -39.568480 1.412230 BFGS: 7 15:22:27 -39.740801 1.252390 BFGS: 8 15:22:27 -39.888458 1.093579 BFGS: 9 15:22:27 -40.012572 0.934886 BFGS: 10 15:22:27 -40.113761 0.778257 BFGS: 11 15:22:27 -40.193086 0.629333 BFGS: 12 15:22:27 -40.253101 0.495084 BFGS: 13 15:22:27 -40.297901 0.379579 BFGS: 14 15:22:27 -40.331759 0.407890 BFGS: 15 15:22:27 -40.357553 0.466795 BFGS: 16 15:22:27 -40.376671 0.521993 BFGS: 17 15:22:27 -40.390737 0.573469 BFGS: 18 15:22:27 -40.404433 0.612445 BFGS: 19 15:22:27 -40.428486 0.630347 BFGS: 20 15:22:27 -40.454979 0.616275 BFGS: 21 15:22:27 -40.480854 0.585090 BFGS: 22 15:22:27 -40.504841 0.538976 BFGS: 23 15:22:27 -40.526086 0.481398 BFGS: 24 15:22:27 -40.544745 0.419525 BFGS: 25 15:22:27 -40.561397 0.356394 BFGS: 26 15:22:27 -40.576683 0.378069 BFGS: 27 15:22:27 -40.591232 0.403719 BFGS: 28 15:22:27 -40.605617 0.416006 BFGS: 29 15:22:27 -40.620225 0.419406 BFGS: 30 15:22:27 -40.635232 0.416648 BFGS: 31 15:22:27 -40.650776 0.407909 BFGS: 32 15:22:27 -40.666958 0.392129 BFGS: 33 15:22:27 -40.683690 0.368804 BFGS: 34 15:22:27 -40.700622 0.338329 BFGS: 35 15:22:27 -40.717344 0.305379 BFGS: 36 15:22:27 -40.733408 0.270055 BFGS: 37 15:22:27 -40.747969 0.213763 BFGS: 38 15:22:27 -40.760470 0.146942 BFGS: 39 15:22:27 -40.769356 0.121517 BFGS: 40 15:22:27 -40.771875 0.118676 BFGS: 41 15:22:27 -40.774153 0.098190 BFGS: 42 15:22:27 -40.775295 0.074164 BFGS: 43 15:22:27 -40.776308 0.043331 BFGS: 44 15:22:27 -40.777250 0.029076 BFGS: 45 15:22:27 -40.777859 0.023090 BFGS: 46 15:22:27 -40.778092 0.023951 BFGS: 47 15:22:27 -40.778185 0.026828 BFGS: 48 15:22:27 -40.778268 0.026631 BFGS: 49 15:22:27 -40.778390 0.020889 BFGS: 50 15:22:27 -40.778492 0.009679 BFGS: 51 15:22:27 -40.778529 0.004766 BFGS: 52 15:22:27 -40.778535 0.003825 BFGS: 53 15:22:27 -40.778536 0.003439 BFGS: 54 15:22:27 -40.778539 0.004172 BFGS: 55 15:22:27 -40.778547 0.006501 BFGS: 56 15:22:27 -40.778568 0.010460 BFGS: 57 15:22:27 -40.778838 0.023710 BFGS: 58 15:22:27 -40.780586 0.030539 BFGS: 59 15:22:27 -40.785006 0.047761 BFGS: 60 15:22:27 -40.792355 0.071101 BFGS: 61 15:22:27 -40.802893 0.096795 BFGS: 62 15:22:27 -40.816650 0.124639 BFGS: 63 15:22:27 -40.833606 0.153804 BFGS: 64 15:22:27 -40.853799 0.181516 BFGS: 65 15:22:27 -40.877096 0.206854 BFGS: 66 15:22:27 -40.903416 0.229230 BFGS: 67 15:22:27 -40.932605 0.248127 BFGS: 68 15:22:27 -40.964949 0.268065 BFGS: 69 15:22:27 -41.001737 0.300343 BFGS: 70 15:22:27 -41.045498 0.337893 BFGS: 71 15:22:27 -41.093880 0.332519 BFGS: 72 15:22:27 -41.139081 0.291889 BFGS: 73 15:22:27 -41.180718 0.289065 BFGS: 74 15:22:27 -41.221575 0.298647 BFGS: 75 15:22:27 -41.261895 0.306179 BFGS: 76 15:22:27 -41.301197 0.310670 BFGS: 77 15:22:27 -41.339026 0.311202 BFGS: 78 15:22:27 -41.375028 0.307473 BFGS: 79 15:22:27 -41.409004 0.299367 BFGS: 80 15:22:27 -41.440674 0.287093 BFGS: 81 15:22:27 -41.470051 0.270934 BFGS: 82 15:22:27 -41.497258 0.251354 BFGS: 83 15:22:27 -41.522541 0.229190 BFGS: 84 15:22:27 -41.545870 0.204301 BFGS: 85 15:22:27 -41.567265 0.176952 BFGS: 86 15:22:27 -41.586497 0.147042 BFGS: 87 15:22:27 -41.603111 0.114273 BFGS: 88 15:22:27 -41.616477 0.111767 BFGS: 89 15:22:27 -41.625928 0.108318 BFGS: 90 15:22:27 -41.631137 0.085166 BFGS: 91 15:22:27 -41.633027 0.049815 BFGS: 92 15:22:27 -41.635779 0.032434 BFGS: 93 15:22:27 -41.637395 0.018570 BFGS: 94 15:22:27 -41.637735 0.010981 BFGS: 95 15:22:27 -41.637837 0.005970 BFGS: 96 15:22:27 -41.637871 0.003123 BFGS: 97 15:22:27 -41.637879 0.002193 BFGS: 98 15:22:27 -41.637881 0.002933 BFGS: 99 15:22:27 -41.637883 0.003270 BFGS: 100 15:22:27 -41.637887 0.003703 BFGS: 101 15:22:27 -41.637895 0.003814 BFGS: 102 15:22:27 -41.637906 0.003254 BFGS: 103 15:22:27 -41.637915 0.001970 BFGS: 104 15:22:27 -41.637918 0.000509 BFGS: 105 15:22:27 -41.637918 0.000033 BFGS: 106 15:22:27 -41.637918 0.000005 BFGS: 107 15:22:27 -41.637918 0.000000 BFGS: 108 15:22:27 -41.637918 0.000000 BFGS: 109 15:22:27 -41.637918 0.000000 Minimization converged after 109 steps. Maximum force component: 1.868932413532807e-09 eV/Angstrom Maximum stress component: 6.761958045475968e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pt', 'Pt', 'Pt', 'Pt'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [4.65146192e-50 1.30783054e-49 5.00000000e-01] [2.69197163e-36 0.00000000e+00 2.50907271e-01] [8.81044691e-35 0.00000000e+00 7.49092729e-01] [3.33333333e-01 6.66666667e-01 7.26652381e-01] [6.66666667e-01 3.33333333e-01 2.73347619e-01] [3.33333333e-01 6.66666667e-01 1.18572855e-01] [6.66666667e-01 3.33333333e-01 8.81427145e-01] [3.33333333e-01 6.66666667e-01 4.08137523e-01] [6.66666667e-01 3.33333333e-01 5.91862477e-01]] cellpar = Cell([[4.530851725480444, 3.630165957348227e-17, -1.7991295352151333e-34], [-2.265425862740222, 3.923832695046613, -3.5960311474899153e-34], [-4.185907819651211e-34, -1.1738791847980102e-33, 9.81035447605289]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.86156864e-32 -3.22433147e-32 1.21796015e-09] [ 3.72313728e-32 1.45737954e-43 -1.21796015e-09] [-2.97850983e-31 2.57946518e-31 -2.10809898e-10] [ 3.16466669e-31 -2.57946518e-31 2.10809898e-10] [-2.97850983e-31 1.28973259e-31 -9.28676965e-10] [ 2.23388237e-31 -2.57946518e-31 9.28676965e-10] [ 3.72313728e-32 -1.93459888e-31 1.86893241e-09] [-1.86156864e-31 -6.44866294e-32 -1.86893241e-09]] stress = [-6.76195805e-11 -6.76195805e-11 -1.15658792e-11 -4.26937217e-34 -7.39476951e-34 3.11652336e-26] energy per atom = -4.1637918136989835 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0