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 18:09:18 -37.962508 2.4296 BFGS: 1 18:09:18 -38.235466 2.2907 BFGS: 2 18:09:18 -38.580580 2.0993 BFGS: 3 18:09:18 -38.880138 1.9171 BFGS: 4 18:09:18 -39.141410 1.7428 BFGS: 5 18:09:18 -39.369605 1.5751 BFGS: 6 18:09:18 -39.568480 1.4122 BFGS: 7 18:09:18 -39.740801 1.2524 BFGS: 8 18:09:18 -39.888458 1.0936 BFGS: 9 18:09:18 -40.012572 0.9349 BFGS: 10 18:09:18 -40.113761 0.7783 BFGS: 11 18:09:18 -40.193086 0.6293 BFGS: 12 18:09:18 -40.253101 0.4951 BFGS: 13 18:09:18 -40.297901 0.3796 BFGS: 14 18:09:18 -40.331759 0.4079 BFGS: 15 18:09:18 -40.357553 0.4668 BFGS: 16 18:09:18 -40.376671 0.5220 BFGS: 17 18:09:18 -40.390737 0.5735 BFGS: 18 18:09:18 -40.404433 0.6124 BFGS: 19 18:09:18 -40.428486 0.6303 BFGS: 20 18:09:18 -40.454979 0.6163 BFGS: 21 18:09:18 -40.480854 0.5851 BFGS: 22 18:09:18 -40.504841 0.5390 BFGS: 23 18:09:18 -40.526086 0.4814 BFGS: 24 18:09:18 -40.544745 0.4195 BFGS: 25 18:09:18 -40.561397 0.3564 BFGS: 26 18:09:18 -40.576683 0.3781 BFGS: 27 18:09:18 -40.591232 0.4037 BFGS: 28 18:09:18 -40.605617 0.4160 BFGS: 29 18:09:18 -40.620225 0.4194 BFGS: 30 18:09:18 -40.635232 0.4166 BFGS: 31 18:09:18 -40.650776 0.4079 BFGS: 32 18:09:19 -40.666958 0.3921 BFGS: 33 18:09:19 -40.683690 0.3688 BFGS: 34 18:09:19 -40.700622 0.3383 BFGS: 35 18:09:19 -40.717344 0.3054 BFGS: 36 18:09:19 -40.733408 0.2701 BFGS: 37 18:09:19 -40.747969 0.2138 BFGS: 38 18:09:19 -40.760470 0.1469 BFGS: 39 18:09:19 -40.769356 0.1215 BFGS: 40 18:09:19 -40.771875 0.1187 BFGS: 41 18:09:19 -40.774153 0.0982 BFGS: 42 18:09:19 -40.775295 0.0742 BFGS: 43 18:09:19 -40.776308 0.0433 BFGS: 44 18:09:19 -40.777250 0.0291 BFGS: 45 18:09:19 -40.777859 0.0231 BFGS: 46 18:09:19 -40.778092 0.0240 BFGS: 47 18:09:19 -40.778185 0.0268 BFGS: 48 18:09:19 -40.778268 0.0266 BFGS: 49 18:09:19 -40.778390 0.0209 BFGS: 50 18:09:19 -40.778492 0.0097 BFGS: 51 18:09:19 -40.778529 0.0048 BFGS: 52 18:09:19 -40.778535 0.0038 BFGS: 53 18:09:19 -40.778536 0.0034 BFGS: 54 18:09:19 -40.778539 0.0042 BFGS: 55 18:09:19 -40.778547 0.0065 BFGS: 56 18:09:19 -40.778568 0.0105 BFGS: 57 18:09:19 -40.778838 0.0237 BFGS: 58 18:09:19 -40.780586 0.0305 BFGS: 59 18:09:19 -40.785006 0.0478 BFGS: 60 18:09:19 -40.792355 0.0711 BFGS: 61 18:09:19 -40.802893 0.0968 BFGS: 62 18:09:19 -40.816650 0.1246 BFGS: 63 18:09:19 -40.833606 0.1538 BFGS: 64 18:09:19 -40.853799 0.1815 BFGS: 65 18:09:19 -40.877096 0.2069 BFGS: 66 18:09:19 -40.903416 0.2292 BFGS: 67 18:09:19 -40.932605 0.2481 BFGS: 68 18:09:19 -40.964949 0.2681 BFGS: 69 18:09:19 -41.001737 0.3003 BFGS: 70 18:09:19 -41.045498 0.3379 BFGS: 71 18:09:19 -41.093880 0.3325 BFGS: 72 18:09:19 -41.139081 0.2919 BFGS: 73 18:09:19 -41.180718 0.2891 BFGS: 74 18:09:19 -41.221575 0.2986 BFGS: 75 18:09:19 -41.261895 0.3062 BFGS: 76 18:09:19 -41.301197 0.3107 BFGS: 77 18:09:19 -41.339026 0.3112 BFGS: 78 18:09:19 -41.375028 0.3075 BFGS: 79 18:09:19 -41.409004 0.2994 BFGS: 80 18:09:19 -41.440674 0.2871 BFGS: 81 18:09:19 -41.470051 0.2709 BFGS: 82 18:09:19 -41.497258 0.2514 BFGS: 83 18:09:19 -41.522541 0.2292 BFGS: 84 18:09:19 -41.545870 0.2043 BFGS: 85 18:09:19 -41.567265 0.1770 BFGS: 86 18:09:19 -41.586497 0.1470 BFGS: 87 18:09:19 -41.603111 0.1143 BFGS: 88 18:09:19 -41.616477 0.1118 BFGS: 89 18:09:19 -41.625928 0.1083 BFGS: 90 18:09:19 -41.631137 0.0852 BFGS: 91 18:09:19 -41.633027 0.0498 BFGS: 92 18:09:19 -41.635779 0.0324 BFGS: 93 18:09:19 -41.637395 0.0186 BFGS: 94 18:09:19 -41.637735 0.0110 BFGS: 95 18:09:19 -41.637837 0.0060 BFGS: 96 18:09:19 -41.637871 0.0031 BFGS: 97 18:09:19 -41.637879 0.0022 BFGS: 98 18:09:19 -41.637881 0.0029 BFGS: 99 18:09:19 -41.637883 0.0033 BFGS: 100 18:09:19 -41.637887 0.0037 BFGS: 101 18:09:19 -41.637895 0.0038 BFGS: 102 18:09:19 -41.637906 0.0033 BFGS: 103 18:09:19 -41.637915 0.0020 BFGS: 104 18:09:19 -41.637918 0.0005 BFGS: 105 18:09:19 -41.637918 0.0000 BFGS: 106 18:09:19 -41.637918 0.0000 BFGS: 107 18:09:19 -41.637918 0.0000 BFGS: 108 18:09:19 -41.637918 0.0000 BFGS: 109 18:09:19 -41.637918 0.0000 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