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 16:34:38 -42.678761 1.031087 BFGS: 1 16:34:38 -42.741948 0.942343 BFGS: 2 16:34:38 -42.912740 0.625930 BFGS: 3 16:34:38 -43.012411 0.295943 BFGS: 4 16:34:38 -43.039675 0.307850 BFGS: 5 16:34:38 -43.048473 0.295906 BFGS: 6 16:34:38 -43.114388 0.231373 BFGS: 7 16:34:38 -43.164126 0.219154 BFGS: 8 16:34:38 -43.202179 0.191555 BFGS: 9 16:34:38 -43.231749 0.187714 BFGS: 10 16:34:39 -43.255049 0.201711 BFGS: 11 16:34:39 -43.273801 0.214161 BFGS: 12 16:34:39 -43.289073 0.216962 BFGS: 13 16:34:39 -43.302536 0.225639 BFGS: 14 16:34:39 -43.314447 0.186510 BFGS: 15 16:34:39 -43.325946 0.125165 BFGS: 16 16:34:39 -43.332674 0.130445 BFGS: 17 16:34:39 -43.335689 0.135814 BFGS: 18 16:34:39 -43.337851 0.138883 BFGS: 19 16:34:39 -43.342632 0.139251 BFGS: 20 16:34:39 -43.348530 0.135139 BFGS: 21 16:34:39 -43.352090 0.127778 BFGS: 22 16:34:39 -43.353489 0.121140 BFGS: 23 16:34:39 -43.355175 0.112150 BFGS: 24 16:34:40 -43.357798 0.099698 BFGS: 25 16:34:40 -43.362753 0.109434 BFGS: 26 16:34:40 -43.368240 0.124203 BFGS: 27 16:34:40 -43.373741 0.135118 BFGS: 28 16:34:40 -43.379198 0.143850 BFGS: 29 16:34:40 -43.384244 0.153152 BFGS: 30 16:34:40 -43.388975 0.160155 BFGS: 31 16:34:40 -43.393422 0.165371 BFGS: 32 16:34:40 -43.397846 0.175305 BFGS: 33 16:34:40 -43.402447 0.182653 BFGS: 34 16:34:40 -43.407343 0.187867 BFGS: 35 16:34:40 -43.412594 0.191307 BFGS: 36 16:34:40 -43.418225 0.193241 BFGS: 37 16:34:40 -43.424248 0.193855 BFGS: 38 16:34:41 -43.430668 0.193283 BFGS: 39 16:34:41 -43.437491 0.191615 BFGS: 40 16:34:41 -43.444723 0.188910 BFGS: 41 16:34:41 -43.452371 0.191826 BFGS: 42 16:34:41 -43.460391 0.196608 BFGS: 43 16:34:41 -43.468900 0.200498 BFGS: 44 16:34:41 -43.477782 0.203384 BFGS: 45 16:34:41 -43.487068 0.205246 BFGS: 46 16:34:41 -43.496711 0.205886 BFGS: 47 16:34:41 -43.506660 0.205112 BFGS: 48 16:34:41 -43.516853 0.202678 BFGS: 49 16:34:41 -43.527214 0.201741 BFGS: 50 16:34:41 -43.537665 0.201954 BFGS: 51 16:34:42 -43.548120 0.200794 BFGS: 52 16:34:42 -43.558490 0.216119 BFGS: 53 16:34:42 -43.568683 0.239499 BFGS: 54 16:34:42 -43.578604 0.261882 BFGS: 55 16:34:42 -43.588161 0.282475 BFGS: 56 16:34:42 -43.597291 0.299965 BFGS: 57 16:34:42 -43.605969 0.312217 BFGS: 58 16:34:42 -43.614465 0.315123 BFGS: 59 16:34:42 -43.623457 0.298969 BFGS: 60 16:34:42 -43.632966 0.261183 BFGS: 61 16:34:42 -43.644108 0.188626 BFGS: 62 16:34:42 -43.653834 0.179974 BFGS: 63 16:34:43 -43.664576 0.212356 BFGS: 64 16:34:43 -43.671514 0.231258 BFGS: 65 16:34:43 -43.679256 0.238054 BFGS: 66 16:34:43 -43.685668 0.239011 BFGS: 67 16:34:43 -43.691994 0.234641 BFGS: 68 16:34:43 -43.698121 0.227745 BFGS: 69 16:34:43 -43.704379 0.218057 BFGS: 70 16:34:43 -43.710796 0.205663 BFGS: 71 16:34:43 -43.717417 0.189625 BFGS: 72 16:34:43 -43.724130 0.168533 BFGS: 73 16:34:43 -43.730383 0.140362 BFGS: 74 16:34:43 -43.734888 0.105247 BFGS: 75 16:34:43 -43.736728 0.086820 BFGS: 76 16:34:44 -43.738292 0.076852 BFGS: 77 16:34:44 -43.739646 0.071543 BFGS: 78 16:34:44 -43.740569 0.066732 BFGS: 79 16:34:44 -43.741672 0.053558 BFGS: 80 16:34:44 -43.742781 0.029139 BFGS: 81 16:34:44 -43.743362 0.009132 BFGS: 82 16:34:44 -43.743473 0.003219 BFGS: 83 16:34:44 -43.743481 0.000827 BFGS: 84 16:34:44 -43.743481 0.000477 BFGS: 85 16:34:44 -43.743482 0.000224 BFGS: 86 16:34:44 -43.743482 0.000066 BFGS: 87 16:34:44 -43.743482 0.000008 BFGS: 88 16:34:44 -43.743482 0.000002 BFGS: 89 16:34:44 -43.743482 0.000000 BFGS: 90 16:34:45 -43.743482 0.000000 BFGS: 91 16:34:45 -43.743482 0.000000 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.