element(s): ['Al', 'Au'] AFLOW prototype label: AB2_oP12_62_c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.8254', '0.47604536', '1.3256219', '0.86916363', '0.77658635', '0.35146542', '0.42268694', '0.91104227', '0.38585797'] model name: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Au', 'Au'] representative atom coordinates = [[0.86916363 0.25 0.77658635] [0.35146542 0.25 0.42268694] [0.91104227 0.25 0.38585797]] spacegroup = 62 cell = [[6.8254, 0, 0], [0, 3.2492, 0], [0, 0, 9.0479]] ========================================= Step Time Energy fmax BFGS: 0 13:35:14 -42.678761 1.0311 BFGS: 1 13:35:14 -42.741948 0.9423 BFGS: 2 13:35:14 -42.912740 0.6259 BFGS: 3 13:35:14 -43.012411 0.2959 BFGS: 4 13:35:14 -43.039675 0.3078 BFGS: 5 13:35:14 -43.048473 0.2959 BFGS: 6 13:35:14 -43.114388 0.2314 BFGS: 7 13:35:14 -43.164126 0.2192 BFGS: 8 13:35:14 -43.202179 0.1916 BFGS: 9 13:35:14 -43.231749 0.1877 BFGS: 10 13:35:14 -43.255049 0.2017 BFGS: 11 13:35:14 -43.273801 0.2142 BFGS: 12 13:35:14 -43.289073 0.2170 BFGS: 13 13:35:14 -43.302536 0.2256 BFGS: 14 13:35:14 -43.314447 0.1865 BFGS: 15 13:35:14 -43.325946 0.1252 BFGS: 16 13:35:14 -43.332674 0.1304 BFGS: 17 13:35:14 -43.335689 0.1358 BFGS: 18 13:35:14 -43.337851 0.1389 BFGS: 19 13:35:14 -43.342632 0.1393 BFGS: 20 13:35:14 -43.348530 0.1351 BFGS: 21 13:35:14 -43.352090 0.1278 BFGS: 22 13:35:14 -43.353489 0.1211 BFGS: 23 13:35:14 -43.355175 0.1122 BFGS: 24 13:35:14 -43.357798 0.0997 BFGS: 25 13:35:14 -43.362753 0.1094 BFGS: 26 13:35:14 -43.368240 0.1242 BFGS: 27 13:35:14 -43.373741 0.1351 BFGS: 28 13:35:14 -43.379198 0.1439 BFGS: 29 13:35:14 -43.384244 0.1532 BFGS: 30 13:35:14 -43.388975 0.1602 BFGS: 31 13:35:14 -43.393422 0.1654 BFGS: 32 13:35:14 -43.397846 0.1753 BFGS: 33 13:35:14 -43.402447 0.1827 BFGS: 34 13:35:14 -43.407343 0.1879 BFGS: 35 13:35:14 -43.412594 0.1913 BFGS: 36 13:35:14 -43.418225 0.1932 BFGS: 37 13:35:14 -43.424248 0.1939 BFGS: 38 13:35:14 -43.430668 0.1933 BFGS: 39 13:35:14 -43.437491 0.1916 BFGS: 40 13:35:14 -43.444723 0.1889 BFGS: 41 13:35:14 -43.452371 0.1918 BFGS: 42 13:35:14 -43.460391 0.1966 BFGS: 43 13:35:14 -43.468900 0.2005 BFGS: 44 13:35:14 -43.477782 0.2034 BFGS: 45 13:35:14 -43.487068 0.2052 BFGS: 46 13:35:14 -43.496711 0.2059 BFGS: 47 13:35:14 -43.506660 0.2051 BFGS: 48 13:35:14 -43.516853 0.2027 BFGS: 49 13:35:14 -43.527214 0.2017 BFGS: 50 13:35:14 -43.537665 0.2020 BFGS: 51 13:35:14 -43.548120 0.2008 BFGS: 52 13:35:14 -43.558490 0.2161 BFGS: 53 13:35:14 -43.568683 0.2395 BFGS: 54 13:35:14 -43.578604 0.2619 BFGS: 55 13:35:14 -43.588161 0.2825 BFGS: 56 13:35:14 -43.597291 0.3000 BFGS: 57 13:35:14 -43.605969 0.3122 BFGS: 58 13:35:14 -43.614465 0.3151 BFGS: 59 13:35:14 -43.623457 0.2990 BFGS: 60 13:35:14 -43.632966 0.2612 BFGS: 61 13:35:14 -43.644108 0.1886 BFGS: 62 13:35:14 -43.653834 0.1800 BFGS: 63 13:35:14 -43.664576 0.2124 BFGS: 64 13:35:14 -43.671514 0.2313 BFGS: 65 13:35:14 -43.679256 0.2381 BFGS: 66 13:35:14 -43.685668 0.2390 BFGS: 67 13:35:14 -43.691994 0.2346 BFGS: 68 13:35:14 -43.698121 0.2277 BFGS: 69 13:35:14 -43.704379 0.2181 BFGS: 70 13:35:14 -43.710796 0.2057 BFGS: 71 13:35:14 -43.717417 0.1896 BFGS: 72 13:35:14 -43.724130 0.1685 BFGS: 73 13:35:14 -43.730383 0.1404 BFGS: 74 13:35:14 -43.734888 0.1052 BFGS: 75 13:35:14 -43.736728 0.0868 BFGS: 76 13:35:14 -43.738292 0.0769 BFGS: 77 13:35:14 -43.739646 0.0715 BFGS: 78 13:35:14 -43.740569 0.0667 BFGS: 79 13:35:14 -43.741672 0.0536 BFGS: 80 13:35:14 -43.742781 0.0291 BFGS: 81 13:35:14 -43.743362 0.0091 BFGS: 82 13:35:14 -43.743473 0.0032 BFGS: 83 13:35:14 -43.743481 0.0008 BFGS: 84 13:35:14 -43.743481 0.0005 BFGS: 85 13:35:14 -43.743482 0.0002 BFGS: 86 13:35:14 -43.743482 0.0001 BFGS: 87 13:35:14 -43.743482 0.0000 BFGS: 88 13:35:14 -43.743482 0.0000 BFGS: 89 13:35:14 -43.743482 0.0000 BFGS: 90 13:35:14 -43.743482 0.0000 BFGS: 91 13:35:14 -43.743482 0.0000 Minimization converged after 91 steps. Maximum force component: 2.8085631211546584e-09 eV/Angstrom Maximum stress component: 2.887979717865469e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au'] basis = [[0.875 0.25 0.75 ] [0.625 0.75 0.25 ] [0.125 0.75 0.25 ] [0.375 0.25 0.75 ] [0.375 0.25 0.41813196] [0.125 0.75 0.91813196] [0.625 0.75 0.58186804] [0.875 0.25 0.08186804] [0.875 0.25 0.41813196] [0.625 0.75 0.91813196] [0.125 0.75 0.58186804] [0.375 0.25 0.08186804]] cellpar = Cell([[8.233013764650236, -5.127756598291493e-36, 0.0], [-3.820439257654684e-38, 2.842063351158566, 0.0], [0.0, 0.0, 8.611328998883277]]) forces = [[ 6.02021981e-11 -1.40124542e-31 -3.07745100e-10] [-6.02021981e-11 7.00622709e-32 -3.07745100e-10] [-6.02021981e-11 3.74956519e-47 3.07745100e-10] [ 6.02021981e-11 7.00622709e-32 3.07745100e-10] [-1.14778102e-09 2.80249083e-31 -4.30700659e-10] [ 1.14778102e-09 4.20373625e-31 -4.30700659e-10] [ 1.14778102e-09 5.60498167e-31 4.30700659e-10] [-1.14778102e-09 1.40124542e-31 4.30700659e-10] [-1.50927795e-09 1.40124542e-31 -2.80856312e-09] [ 1.50927795e-09 -1.40124542e-31 -2.80856312e-09] [ 1.50927795e-09 -3.50311354e-31 2.80856312e-09] [-1.50927795e-09 4.20373625e-31 2.80856312e-09]] stress = [ 2.88797972e-10 -8.96686284e-11 2.22862248e-10 0.00000000e+00 0.00000000e+00 1.05355657e-33] energy per atom = -3.6452901365250803 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_oP12_62_c_2c, while relaxed is AB2_oI6_71_a_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.