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 15:39:57 -44.416257 1.220496 BFGS: 1 15:39:57 -44.513650 1.092449 BFGS: 2 15:39:57 -44.733821 0.726026 BFGS: 3 15:39:58 -44.870571 0.457092 BFGS: 4 15:39:58 -44.931995 0.428655 BFGS: 5 15:39:58 -44.949139 0.396091 BFGS: 6 15:39:59 -44.997538 0.377892 BFGS: 7 15:39:59 -45.042241 0.349135 BFGS: 8 15:39:59 -45.081658 0.248829 BFGS: 9 15:40:00 -45.110572 0.201359 BFGS: 10 15:40:00 -45.120748 0.241394 BFGS: 11 15:40:00 -45.128643 0.249020 BFGS: 12 15:40:00 -45.138213 0.233224 BFGS: 13 15:40:00 -45.151837 0.194554 BFGS: 14 15:40:01 -45.167328 0.166002 BFGS: 15 15:40:01 -45.178113 0.136971 BFGS: 16 15:40:01 -45.183039 0.119363 BFGS: 17 15:40:01 -45.186111 0.095437 BFGS: 18 15:40:02 -45.190634 0.080444 BFGS: 19 15:40:02 -45.195209 0.087118 BFGS: 20 15:40:03 -45.197987 0.078267 BFGS: 21 15:40:03 -45.199152 0.076151 BFGS: 22 15:40:03 -45.199872 0.079024 BFGS: 23 15:40:03 -45.201163 0.078803 BFGS: 24 15:40:04 -45.203021 0.073466 BFGS: 25 15:40:04 -45.204645 0.064903 BFGS: 26 15:40:04 -45.205431 0.059859 BFGS: 27 15:40:04 -45.205889 0.058821 BFGS: 28 15:40:05 -45.206457 0.060255 BFGS: 29 15:40:05 -45.207393 0.064991 BFGS: 30 15:40:05 -45.208612 0.073043 BFGS: 31 15:40:05 -45.209670 0.080310 BFGS: 32 15:40:05 -45.210560 0.084012 BFGS: 33 15:40:06 -45.212103 0.087579 BFGS: 34 15:40:06 -45.215203 0.123124 BFGS: 35 15:40:06 -45.218668 0.150554 BFGS: 36 15:40:06 -45.222485 0.174020 BFGS: 37 15:40:06 -45.226536 0.196046 BFGS: 38 15:40:06 -45.230717 0.217795 BFGS: 39 15:40:07 -45.234979 0.239636 BFGS: 40 15:40:07 -45.239302 0.261614 BFGS: 41 15:40:07 -45.243674 0.283725 BFGS: 42 15:40:07 -45.248079 0.305938 BFGS: 43 15:40:07 -45.252505 0.328205 BFGS: 44 15:40:07 -45.256936 0.350465 BFGS: 45 15:40:07 -45.261360 0.372644 BFGS: 46 15:40:07 -45.265764 0.394657 BFGS: 47 15:40:08 -45.270137 0.416410 BFGS: 48 15:40:08 -45.274470 0.437800 BFGS: 49 15:40:08 -45.278757 0.458714 BFGS: 50 15:40:08 -45.282996 0.479033 BFGS: 51 15:40:08 -45.287188 0.498630 BFGS: 52 15:40:08 -45.291340 0.517372 BFGS: 53 15:40:09 -45.295467 0.535120 BFGS: 54 15:40:09 -45.299586 0.551728 BFGS: 55 15:40:09 -45.303725 0.567048 BFGS: 56 15:40:09 -45.307918 0.580927 BFGS: 57 15:40:10 -45.312202 0.593213 BFGS: 58 15:40:10 -45.316625 0.603753 BFGS: 59 15:40:10 -45.321233 0.612398 BFGS: 60 15:40:11 -45.326078 0.619004 BFGS: 61 15:40:11 -45.331210 0.623433 BFGS: 62 15:40:11 -45.336680 0.625554 BFGS: 63 15:40:11 -45.342534 0.625246 BFGS: 64 15:40:12 -45.348817 0.622390 BFGS: 65 15:40:12 -45.355567 0.616875 BFGS: 66 15:40:12 -45.362819 0.608589 BFGS: 67 15:40:12 -45.370604 0.597423 BFGS: 68 15:40:13 -45.378949 0.583258 BFGS: 69 15:40:13 -45.387875 0.565966 BFGS: 70 15:40:13 -45.397403 0.545391 BFGS: 71 15:40:13 -45.407551 0.521355 BFGS: 72 15:40:13 -45.418335 0.493591 BFGS: 73 15:40:13 -45.429772 0.461803 BFGS: 74 15:40:13 -45.441884 0.425398 BFGS: 75 15:40:13 -45.454686 0.383859 BFGS: 76 15:40:13 -45.468228 0.335400 BFGS: 77 15:40:13 -45.482496 0.279411 BFGS: 78 15:40:13 -45.497669 0.207419 BFGS: 79 15:40:13 -45.513020 0.179349 BFGS: 80 15:40:13 -45.519792 0.179942 BFGS: 81 15:40:13 -45.527458 0.185311 BFGS: 82 15:40:13 -45.532833 0.172256 BFGS: 83 15:40:13 -45.537633 0.167907 BFGS: 84 15:40:13 -45.542338 0.160488 BFGS: 85 15:40:13 -45.547016 0.151288 BFGS: 86 15:40:13 -45.551754 0.139852 BFGS: 87 15:40:13 -45.556613 0.126075 BFGS: 88 15:40:13 -45.561815 0.107985 BFGS: 89 15:40:13 -45.567813 0.080307 BFGS: 90 15:40:13 -45.572777 0.066330 BFGS: 91 15:40:13 -45.577043 0.056305 BFGS: 92 15:40:13 -45.579372 0.048994 BFGS: 93 15:40:14 -45.580896 0.042543 BFGS: 94 15:40:14 -45.581651 0.037274 BFGS: 95 15:40:14 -45.581771 0.034721 BFGS: 96 15:40:14 -45.581854 0.033638 BFGS: 97 15:40:14 -45.582147 0.028507 BFGS: 98 15:40:14 -45.582596 0.021702 BFGS: 99 15:40:14 -45.583190 0.012449 BFGS: 100 15:40:14 -45.583556 0.004934 BFGS: 101 15:40:14 -45.583649 0.002364 BFGS: 102 15:40:14 -45.583656 0.001081 BFGS: 103 15:40:14 -45.583657 0.000056 BFGS: 104 15:40:14 -45.583657 0.000009 BFGS: 105 15:40:14 -45.583657 0.000003 BFGS: 106 15:40:14 -45.583657 0.000001 BFGS: 107 15:40:14 -45.583657 0.000000 BFGS: 108 15:40:14 -45.583657 0.000000 BFGS: 109 15:40:14 -45.583657 0.000000 Minimization converged after 109 steps. Maximum force component: 1.4960993653379138e-09 eV/Angstrom Maximum stress component: 3.396608980630087e-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([[8.211748727774037, -7.796017363873866e-37, 0.0], [4.003226593956022e-36, 2.8686908473953125, 0.0], [0.0, 0.0, 8.643972903914786]]) forces = [[ 8.26233447e-10 7.07186893e-32 -5.41819173e-10] [-8.26233447e-10 7.07186893e-32 -5.41819173e-10] [-8.26233447e-10 7.84404213e-47 5.41819173e-10] [ 8.26233447e-10 -7.07186893e-32 5.41819173e-10] [ 1.14473725e-09 7.07186893e-32 -1.73912731e-10] [-1.14473725e-09 2.12156068e-31 -1.73912731e-10] [-1.14473725e-09 -7.07186893e-32 1.73912731e-10] [ 1.14473725e-09 2.12156068e-31 1.73912731e-10] [ 1.49609937e-09 -1.42035722e-46 -6.66097808e-10] [-1.49609937e-09 7.07186893e-32 -6.66097808e-10] [-1.49609937e-09 -1.41437379e-31 6.66097808e-10] [ 1.49609937e-09 -7.07186893e-32 6.66097808e-10]] stress = [2.66436774e-10 1.13363523e-10 3.39660898e-10 0.00000000e+00 0.00000000e+00 5.23240148e-34] energy per atom = -3.7986380896858924 =============================================== 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.