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 16:35:19 -37.962508 2.429601 BFGS: 1 16:35:19 -38.235466 2.290689 BFGS: 2 16:35:19 -38.580580 2.099308 BFGS: 3 16:35:19 -38.880138 1.917096 BFGS: 4 16:35:19 -39.141410 1.742798 BFGS: 5 16:35:19 -39.369605 1.575052 BFGS: 6 16:35:19 -39.568480 1.412230 BFGS: 7 16:35:19 -39.740801 1.252390 BFGS: 8 16:35:19 -39.888458 1.093579 BFGS: 9 16:35:19 -40.012572 0.934886 BFGS: 10 16:35:19 -40.113761 0.778257 BFGS: 11 16:35:19 -40.193086 0.629333 BFGS: 12 16:35:19 -40.253101 0.495084 BFGS: 13 16:35:19 -40.297901 0.379579 BFGS: 14 16:35:19 -40.331759 0.407890 BFGS: 15 16:35:19 -40.357553 0.466795 BFGS: 16 16:35:19 -40.376671 0.521993 BFGS: 17 16:35:19 -40.390737 0.573469 BFGS: 18 16:35:19 -40.404433 0.612445 BFGS: 19 16:35:19 -40.428486 0.630347 BFGS: 20 16:35:19 -40.454979 0.616275 BFGS: 21 16:35:19 -40.480854 0.585090 BFGS: 22 16:35:19 -40.504841 0.538976 BFGS: 23 16:35:19 -40.526086 0.481398 BFGS: 24 16:35:19 -40.544745 0.419525 BFGS: 25 16:35:19 -40.561397 0.356394 BFGS: 26 16:35:19 -40.576683 0.378069 BFGS: 27 16:35:19 -40.591232 0.403719 BFGS: 28 16:35:19 -40.605617 0.416006 BFGS: 29 16:35:19 -40.620225 0.419406 BFGS: 30 16:35:19 -40.635232 0.416648 BFGS: 31 16:35:19 -40.650776 0.407909 BFGS: 32 16:35:19 -40.666958 0.392129 BFGS: 33 16:35:19 -40.683690 0.368804 BFGS: 34 16:35:19 -40.700622 0.338329 BFGS: 35 16:35:19 -40.717344 0.305379 BFGS: 36 16:35:19 -40.733408 0.270055 BFGS: 37 16:35:19 -40.747969 0.213763 BFGS: 38 16:35:19 -40.760470 0.146942 BFGS: 39 16:35:19 -40.769356 0.121517 BFGS: 40 16:35:19 -40.771875 0.118676 BFGS: 41 16:35:19 -40.774153 0.098190 BFGS: 42 16:35:19 -40.775295 0.074164 BFGS: 43 16:35:19 -40.776308 0.043331 BFGS: 44 16:35:19 -40.777250 0.029076 BFGS: 45 16:35:19 -40.777859 0.023090 BFGS: 46 16:35:19 -40.778092 0.023951 BFGS: 47 16:35:19 -40.778185 0.026828 BFGS: 48 16:35:19 -40.778268 0.026631 BFGS: 49 16:35:19 -40.778390 0.020889 BFGS: 50 16:35:19 -40.778492 0.009679 BFGS: 51 16:35:19 -40.778529 0.004766 BFGS: 52 16:35:19 -40.778535 0.003825 BFGS: 53 16:35:19 -40.778536 0.003439 BFGS: 54 16:35:19 -40.778539 0.004172 BFGS: 55 16:35:19 -40.778547 0.006501 BFGS: 56 16:35:19 -40.778568 0.010460 BFGS: 57 16:35:19 -40.778838 0.023710 BFGS: 58 16:35:19 -40.780586 0.030539 BFGS: 59 16:35:19 -40.785006 0.047761 BFGS: 60 16:35:19 -40.792355 0.071101 BFGS: 61 16:35:19 -40.802893 0.096795 BFGS: 62 16:35:19 -40.816650 0.124639 BFGS: 63 16:35:19 -40.833606 0.153804 BFGS: 64 16:35:19 -40.853799 0.181516 BFGS: 65 16:35:19 -40.877096 0.206854 BFGS: 66 16:35:19 -40.903416 0.229230 BFGS: 67 16:35:19 -40.932605 0.248127 BFGS: 68 16:35:19 -40.964949 0.268065 BFGS: 69 16:35:19 -41.001737 0.300343 BFGS: 70 16:35:19 -41.045498 0.337893 BFGS: 71 16:35:19 -41.093880 0.332519 BFGS: 72 16:35:19 -41.139081 0.291889 BFGS: 73 16:35:19 -41.180718 0.289065 BFGS: 74 16:35:19 -41.221575 0.298647 BFGS: 75 16:35:19 -41.261895 0.306179 BFGS: 76 16:35:19 -41.301197 0.310670 BFGS: 77 16:35:19 -41.339026 0.311202 BFGS: 78 16:35:19 -41.375028 0.307473 BFGS: 79 16:35:19 -41.409004 0.299367 BFGS: 80 16:35:19 -41.440674 0.287093 BFGS: 81 16:35:19 -41.470051 0.270934 BFGS: 82 16:35:19 -41.497258 0.251354 BFGS: 83 16:35:19 -41.522541 0.229190 BFGS: 84 16:35:19 -41.545870 0.204301 BFGS: 85 16:35:19 -41.567265 0.176952 BFGS: 86 16:35:19 -41.586497 0.147042 BFGS: 87 16:35:19 -41.603111 0.114273 BFGS: 88 16:35:19 -41.616477 0.111767 BFGS: 89 16:35:19 -41.625928 0.108318 BFGS: 90 16:35:19 -41.631137 0.085166 BFGS: 91 16:35:19 -41.633027 0.049815 BFGS: 92 16:35:19 -41.635779 0.032434 BFGS: 93 16:35:19 -41.637395 0.018570 BFGS: 94 16:35:19 -41.637735 0.010981 BFGS: 95 16:35:19 -41.637837 0.005970 BFGS: 96 16:35:19 -41.637871 0.003123 BFGS: 97 16:35:19 -41.637879 0.002193 BFGS: 98 16:35:19 -41.637881 0.002933 BFGS: 99 16:35:19 -41.637883 0.003270 BFGS: 100 16:35:19 -41.637887 0.003703 BFGS: 101 16:35:19 -41.637895 0.003814 BFGS: 102 16:35:19 -41.637906 0.003254 BFGS: 103 16:35:19 -41.637915 0.001970 BFGS: 104 16:35:19 -41.637918 0.000509 BFGS: 105 16:35:19 -41.637918 0.000033 BFGS: 106 16:35:19 -41.637918 0.000005 BFGS: 107 16:35:19 -41.637918 0.000000 BFGS: 108 16:35:19 -41.637918 0.000000 BFGS: 109 16:35:19 -41.637918 0.000000 Minimization converged after 109 steps. Maximum force component: 1.8689441420829316e-09 eV/Angstrom Maximum stress component: 6.76198793168259e-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] [3.34258305e-50 7.62901150e-50 5.00000000e-01] [0.00000000e+00 4.59978745e-34 2.50907271e-01] [4.31337795e-34 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([[4.530851725480436, 4.9759507711292464e-17, 8.567625355671065e-35], [-2.265425862740218, 3.9238326950466176, 1.698424715648117e-34], [1.9786810166723922e-34, 5.605909153844799e-34, 9.810354476052922]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.65392161e-33 6.95970151e-44 1.21794854e-09] [-2.45651843e-44 -6.95969640e-44 -1.21794854e-09] [ 1.86156864e-32 -1.20459970e-44 -2.10808814e-10] [ 4.25186877e-45 1.20462014e-44 2.10808814e-10] [-1.86156864e-32 2.57946518e-31 -9.28695246e-10] [-1.86156864e-32 9.67299441e-32 9.28695246e-10] [ 7.44627457e-32 -2.57946518e-31 1.86894414e-09] [-6.70164711e-31 1.28973259e-31 -1.86894414e-09]] stress = [-6.76198793e-11 -6.76198793e-11 -1.15665412e-11 1.06734304e-33 5.32987771e-45 -1.41887813e-26] energy per atom = -4.163791813698985 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0