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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 14:29:37 -177.346657 19.396695 BFGS: 1 14:29:37 -180.105067 19.481010 BFGS: 2 14:29:37 -182.606865 19.568653 BFGS: 3 14:29:37 -185.167625 19.613400 BFGS: 4 14:29:37 -187.736438 19.631724 BFGS: 5 14:29:37 -190.295288 19.613812 BFGS: 6 14:29:37 -192.829420 19.570408 BFGS: 7 14:29:37 -195.320535 19.487262 BFGS: 8 14:29:37 -197.762255 19.380455 BFGS: 9 14:29:37 -200.139866 19.235900 BFGS: 10 14:29:37 -202.444983 19.052731 BFGS: 11 14:29:38 -204.674606 18.847412 BFGS: 12 14:29:38 -206.823745 18.615048 BFGS: 13 14:29:38 -208.883808 18.344785 BFGS: 14 14:29:38 -210.860125 18.027404 BFGS: 15 14:29:38 -212.746646 17.675431 BFGS: 16 14:29:38 -214.538641 17.293529 BFGS: 17 14:29:39 -216.234233 16.881973 BFGS: 18 14:29:39 -217.833546 16.447847 BFGS: 19 14:29:39 -219.333742 15.975144 BFGS: 20 14:29:39 -220.738769 15.475606 BFGS: 21 14:29:39 -222.046754 14.946975 BFGS: 22 14:29:39 -223.261578 14.393477 BFGS: 23 14:29:39 -224.385129 13.816838 BFGS: 24 14:29:40 -225.418566 13.236788 BFGS: 25 14:29:40 -226.364274 12.627389 BFGS: 26 14:29:40 -227.226527 12.002139 BFGS: 27 14:29:40 -228.010307 11.356931 BFGS: 28 14:29:40 -228.720266 10.705042 BFGS: 29 14:29:40 -229.361465 10.042985 BFGS: 30 14:29:41 -229.936907 9.359615 BFGS: 31 14:29:41 -230.453434 8.641852 BFGS: 32 14:29:41 -230.915013 7.920153 BFGS: 33 14:29:41 -231.320491 7.172742 BFGS: 34 14:29:41 -231.676349 6.410363 BFGS: 35 14:29:41 -231.981668 5.631186 BFGS: 36 14:29:41 -232.245614 4.829146 BFGS: 37 14:29:41 -232.461807 4.014684 BFGS: 38 14:29:41 -232.646922 3.158806 BFGS: 39 14:29:41 -232.785817 2.309425 BFGS: 40 14:29:42 -232.898344 1.403800 BFGS: 41 14:29:42 -232.976968 1.389829 BFGS: 42 14:29:42 -233.033651 1.888387 BFGS: 43 14:29:42 -233.079661 2.260209 BFGS: 44 14:29:42 -233.123737 2.389286 BFGS: 45 14:29:42 -233.172812 2.317653 BFGS: 46 14:29:43 -233.229304 2.097754 BFGS: 47 14:29:43 -233.287542 1.768887 BFGS: 48 14:29:43 -233.344512 1.428222 BFGS: 49 14:29:43 -233.397975 1.089527 BFGS: 50 14:29:43 -233.449415 0.773666 BFGS: 51 14:29:43 -233.500606 0.522879 BFGS: 52 14:29:44 -233.552780 0.591447 BFGS: 53 14:29:44 -233.605829 0.745789 BFGS: 54 14:29:44 -233.660156 0.992990 BFGS: 55 14:29:44 -233.713092 1.245931 BFGS: 56 14:29:44 -233.759550 1.530380 BFGS: 57 14:29:44 -233.824580 1.829492 BFGS: 58 14:29:44 -233.890259 2.121527 BFGS: 59 14:29:44 -233.955789 2.378490 BFGS: 60 14:29:45 -234.022871 2.628196 BFGS: 61 14:29:45 -234.089056 2.867513 BFGS: 62 14:29:45 -234.156730 3.096758 BFGS: 63 14:29:45 -234.223691 3.306195 BFGS: 64 14:29:45 -234.290502 3.506608 BFGS: 65 14:29:45 -234.352657 3.693462 BFGS: 66 14:29:45 -234.416239 4.034696 BFGS: 67 14:29:46 -234.474267 4.386522 BFGS: 68 14:29:46 -234.533711 4.759405 BFGS: 69 14:29:46 -234.602264 5.138020 BFGS: 70 14:29:46 -234.691592 5.075564 BFGS: 71 14:29:46 -235.001811 3.867260 BFGS: 72 14:29:46 -235.159995 2.475567 BFGS: 73 14:29:47 -235.258745 0.572133 BFGS: 74 14:29:47 -235.269345 0.396070 BFGS: 75 14:29:47 -235.271775 0.130801 BFGS: 76 14:29:48 -235.272039 0.064793 BFGS: 77 14:29:48 -235.272266 0.045527 BFGS: 78 14:29:48 -235.272415 0.017995 BFGS: 79 14:29:49 -235.272422 0.017297 BFGS: 80 14:29:49 -235.272425 0.001987 BFGS: 81 14:29:49 -235.272425 0.000313 BFGS: 82 14:29:50 -235.272425 0.000142 BFGS: 83 14:29:50 -235.272425 0.000012 BFGS: 84 14:29:50 -235.272425 0.000003 BFGS: 85 14:29:51 -235.272425 0.000000 BFGS: 86 14:29:51 -235.272425 0.000000 BFGS: 87 14:29:51 -235.272425 0.000000 Minimization converged after 87 steps. Maximum force component: 1.1721552998513428e-09 eV/Angstrom Maximum stress component: 4.2790463961852716e-11 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 0.41251824] [0.125 0.75 0.91251824] [0.625 0.75 0.58748176] [0.875 0.25 0.08748176] [0.875 0.25 0.41251824] [0.625 0.75 0.91251824] [0.125 0.75 0.58748176] [0.375 0.25 0.08748176]] cellpar = Cell([[7.029248870816037, -6.730176291553111e-36, 0.0], [1.4472252140199639e-36, 2.6038465038498173, 0.0], [0.0, 0.0, 7.825350072192155]]) forces = [[ 8.28710603e-10 -5.13518178e-31 -3.55082788e-10] [-8.28710603e-10 5.13518178e-31 -3.55082788e-10] [-8.28710603e-10 5.13518178e-31 3.55082788e-10] [ 8.28710603e-10 -7.93451556e-46 3.55082788e-10] [-1.47572219e-10 1.02703636e-30 2.08713126e-10] [ 1.47572219e-10 -1.02703636e-30 2.08713126e-10] [ 1.47572219e-10 1.02703636e-30 -2.08713126e-10] [-1.47572219e-10 1.02703636e-30 -2.08713126e-10] [ 9.68031150e-10 5.13518178e-31 1.17215530e-09] [-9.68031150e-10 -1.54055453e-30 1.17215530e-09] [-9.68031150e-10 -1.02703636e-30 -1.17215530e-09] [ 9.68031150e-10 -9.26844449e-46 -1.17215530e-09]] stress = [ 4.27904640e-11 2.78140136e-11 2.79369795e-11 0.00000000e+00 0.00000000e+00 -2.16617836e-47] energy per atom = -19.60603541639558 =============================================== 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.