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: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== 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 13:27:05 -44.416257 1.220496 BFGS: 1 13:27:05 -44.513650 1.092449 BFGS: 2 13:27:05 -44.733821 0.726026 BFGS: 3 13:27:05 -44.870571 0.457092 BFGS: 4 13:27:05 -44.931995 0.428655 BFGS: 5 13:27:05 -44.949139 0.396091 BFGS: 6 13:27:06 -44.997538 0.377892 BFGS: 7 13:27:06 -45.042241 0.349135 BFGS: 8 13:27:06 -45.081658 0.248829 BFGS: 9 13:27:06 -45.110572 0.201359 BFGS: 10 13:27:06 -45.120748 0.241394 BFGS: 11 13:27:06 -45.128643 0.249020 BFGS: 12 13:27:06 -45.138213 0.233224 BFGS: 13 13:27:06 -45.151837 0.194554 BFGS: 14 13:27:06 -45.167328 0.166002 BFGS: 15 13:27:06 -45.178113 0.136971 BFGS: 16 13:27:06 -45.183039 0.119363 BFGS: 17 13:27:06 -45.186111 0.095437 BFGS: 18 13:27:06 -45.190634 0.080444 BFGS: 19 13:27:06 -45.195209 0.087118 BFGS: 20 13:27:06 -45.197987 0.078267 BFGS: 21 13:27:07 -45.199152 0.076151 BFGS: 22 13:27:07 -45.199872 0.079024 BFGS: 23 13:27:07 -45.201163 0.078803 BFGS: 24 13:27:07 -45.203021 0.073466 BFGS: 25 13:27:07 -45.204645 0.064903 BFGS: 26 13:27:07 -45.205431 0.059859 BFGS: 27 13:27:07 -45.205889 0.058821 BFGS: 28 13:27:07 -45.206457 0.060255 BFGS: 29 13:27:07 -45.207393 0.064991 BFGS: 30 13:27:07 -45.208612 0.073043 BFGS: 31 13:27:07 -45.209670 0.080310 BFGS: 32 13:27:07 -45.210560 0.084012 BFGS: 33 13:27:07 -45.212103 0.087579 BFGS: 34 13:27:07 -45.215203 0.123124 BFGS: 35 13:27:07 -45.218668 0.150554 BFGS: 36 13:27:07 -45.222485 0.174020 BFGS: 37 13:27:07 -45.226536 0.196046 BFGS: 38 13:27:07 -45.230717 0.217795 BFGS: 39 13:27:07 -45.234979 0.239636 BFGS: 40 13:27:07 -45.239302 0.261614 BFGS: 41 13:27:08 -45.243674 0.283725 BFGS: 42 13:27:08 -45.248079 0.305938 BFGS: 43 13:27:08 -45.252505 0.328205 BFGS: 44 13:27:08 -45.256936 0.350465 BFGS: 45 13:27:08 -45.261360 0.372644 BFGS: 46 13:27:08 -45.265764 0.394657 BFGS: 47 13:27:08 -45.270137 0.416410 BFGS: 48 13:27:08 -45.274470 0.437800 BFGS: 49 13:27:08 -45.278757 0.458714 BFGS: 50 13:27:08 -45.282996 0.479033 BFGS: 51 13:27:08 -45.287188 0.498630 BFGS: 52 13:27:08 -45.291340 0.517372 BFGS: 53 13:27:08 -45.295467 0.535120 BFGS: 54 13:27:08 -45.299586 0.551728 BFGS: 55 13:27:08 -45.303725 0.567048 BFGS: 56 13:27:08 -45.307918 0.580927 BFGS: 57 13:27:08 -45.312202 0.593213 BFGS: 58 13:27:08 -45.316625 0.603753 BFGS: 59 13:27:08 -45.321233 0.612398 BFGS: 60 13:27:08 -45.326078 0.619004 BFGS: 61 13:27:09 -45.331210 0.623433 BFGS: 62 13:27:09 -45.336680 0.625554 BFGS: 63 13:27:09 -45.342534 0.625246 BFGS: 64 13:27:09 -45.348817 0.622390 BFGS: 65 13:27:09 -45.355567 0.616875 BFGS: 66 13:27:09 -45.362819 0.608589 BFGS: 67 13:27:09 -45.370604 0.597423 BFGS: 68 13:27:09 -45.378949 0.583258 BFGS: 69 13:27:09 -45.387875 0.565966 BFGS: 70 13:27:09 -45.397403 0.545391 BFGS: 71 13:27:09 -45.407551 0.521355 BFGS: 72 13:27:09 -45.418335 0.493591 BFGS: 73 13:27:09 -45.429772 0.461803 BFGS: 74 13:27:09 -45.441884 0.425398 BFGS: 75 13:27:09 -45.454686 0.383859 BFGS: 76 13:27:09 -45.468228 0.335400 BFGS: 77 13:27:09 -45.482496 0.279411 BFGS: 78 13:27:09 -45.497669 0.207419 BFGS: 79 13:27:09 -45.513020 0.179349 BFGS: 80 13:27:09 -45.519792 0.179942 BFGS: 81 13:27:09 -45.527458 0.185311 BFGS: 82 13:27:09 -45.532833 0.172256 BFGS: 83 13:27:09 -45.537633 0.167907 BFGS: 84 13:27:09 -45.542338 0.160488 BFGS: 85 13:27:09 -45.547016 0.151288 BFGS: 86 13:27:09 -45.551754 0.139852 BFGS: 87 13:27:09 -45.556613 0.126075 BFGS: 88 13:27:09 -45.561815 0.107985 BFGS: 89 13:27:09 -45.567813 0.080307 BFGS: 90 13:27:09 -45.572777 0.066330 BFGS: 91 13:27:10 -45.577043 0.056305 BFGS: 92 13:27:10 -45.579372 0.048994 BFGS: 93 13:27:10 -45.580896 0.042543 BFGS: 94 13:27:10 -45.581651 0.037274 BFGS: 95 13:27:10 -45.581771 0.034721 BFGS: 96 13:27:10 -45.581854 0.033638 BFGS: 97 13:27:10 -45.582147 0.028507 BFGS: 98 13:27:10 -45.582596 0.021702 BFGS: 99 13:27:10 -45.583190 0.012449 BFGS: 100 13:27:10 -45.583556 0.004934 BFGS: 101 13:27:10 -45.583649 0.002364 BFGS: 102 13:27:10 -45.583656 0.001081 BFGS: 103 13:27:10 -45.583657 0.000056 BFGS: 104 13:27:10 -45.583657 0.000009 BFGS: 105 13:27:10 -45.583657 0.000003 BFGS: 106 13:27:10 -45.583657 0.000001 BFGS: 107 13:27:10 -45.583657 0.000000 BFGS: 108 13:27:10 -45.583657 0.000000 BFGS: 109 13:27:10 -45.583657 0.000000 Minimization converged after 109 steps. Maximum force component: 1.4961392866481278e-09 eV/Angstrom Maximum stress component: 3.3966483024084703e-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 0.41808075] [0.125 0.75 0.91808075] [0.625 0.75 0.58191925] [0.875 0.25 0.08191925] [0.875 0.25 0.41808075] [0.625 0.75 0.91808075] [0.125 0.75 0.58191925] [0.375 0.25 0.08191925]] cellpar = Cell([[8.211748727774106, 2.9879321377826612e-36, 0.0], [4.6761581567736104e-36, 2.868690847395295, 0.0], [0.0, 0.0, 8.643972903914802]]) forces = [[ 8.26242447e-10 1.76796723e-32 -5.41838853e-10] [-8.26242447e-10 -3.00637104e-46 -5.41838853e-10] [-8.26242447e-10 -8.83983617e-33 5.41838853e-10] [ 8.26242447e-10 1.76796723e-32 5.41838853e-10] [ 1.14476886e-09 4.16536328e-46 -1.73901527e-10] [-1.14476886e-09 -1.76796723e-32 -1.73901527e-10] [-1.14476886e-09 2.20995904e-33 1.73901527e-10] [ 1.14476886e-09 -1.76796723e-32 1.73901527e-10] [ 1.49613929e-09 -2.65195085e-32 -6.66111385e-10] [-1.49613929e-09 -3.53593447e-32 -6.66111385e-10] [-1.49613929e-09 3.53593447e-32 6.66111385e-10] [ 1.49613929e-09 3.53593447e-32 6.66111385e-10]] stress = [2.66440865e-10 1.13363805e-10 3.39664830e-10 0.00000000e+00 0.00000000e+00 5.23240148e-34] energy per atom = -3.79863808968588 =============================================== 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.