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 13:37:01 -177.346657 19.3967 BFGS: 1 13:37:01 -180.105067 19.4810 BFGS: 2 13:37:01 -182.606865 19.5687 BFGS: 3 13:37:01 -185.167625 19.6134 BFGS: 4 13:37:01 -187.736438 19.6317 BFGS: 5 13:37:01 -190.295288 19.6138 BFGS: 6 13:37:01 -192.829420 19.5704 BFGS: 7 13:37:01 -195.320535 19.4873 BFGS: 8 13:37:01 -197.762255 19.3805 BFGS: 9 13:37:01 -200.139866 19.2359 BFGS: 10 13:37:01 -202.444983 19.0527 BFGS: 11 13:37:01 -204.674606 18.8474 BFGS: 12 13:37:01 -206.823745 18.6150 BFGS: 13 13:37:01 -208.883808 18.3448 BFGS: 14 13:37:01 -210.860125 18.0274 BFGS: 15 13:37:01 -212.746646 17.6754 BFGS: 16 13:37:01 -214.538641 17.2935 BFGS: 17 13:37:01 -216.234233 16.8820 BFGS: 18 13:37:01 -217.833546 16.4478 BFGS: 19 13:37:01 -219.333742 15.9751 BFGS: 20 13:37:01 -220.738769 15.4756 BFGS: 21 13:37:01 -222.046754 14.9470 BFGS: 22 13:37:01 -223.261578 14.3935 BFGS: 23 13:37:01 -224.385129 13.8168 BFGS: 24 13:37:01 -225.418566 13.2368 BFGS: 25 13:37:01 -226.364274 12.6274 BFGS: 26 13:37:01 -227.226527 12.0021 BFGS: 27 13:37:01 -228.010307 11.3569 BFGS: 28 13:37:01 -228.720266 10.7050 BFGS: 29 13:37:01 -229.361465 10.0430 BFGS: 30 13:37:01 -229.936907 9.3596 BFGS: 31 13:37:01 -230.453434 8.6419 BFGS: 32 13:37:01 -230.915013 7.9202 BFGS: 33 13:37:01 -231.320491 7.1727 BFGS: 34 13:37:01 -231.676349 6.4104 BFGS: 35 13:37:01 -231.981668 5.6312 BFGS: 36 13:37:01 -232.245614 4.8291 BFGS: 37 13:37:01 -232.461807 4.0147 BFGS: 38 13:37:01 -232.646922 3.1588 BFGS: 39 13:37:01 -232.785817 2.3094 BFGS: 40 13:37:01 -232.898344 1.4038 BFGS: 41 13:37:01 -232.976968 1.3898 BFGS: 42 13:37:01 -233.033651 1.8884 BFGS: 43 13:37:01 -233.079661 2.2602 BFGS: 44 13:37:01 -233.123737 2.3893 BFGS: 45 13:37:01 -233.172812 2.3177 BFGS: 46 13:37:01 -233.229304 2.0978 BFGS: 47 13:37:01 -233.287542 1.7689 BFGS: 48 13:37:01 -233.344512 1.4282 BFGS: 49 13:37:02 -233.397975 1.0895 BFGS: 50 13:37:02 -233.449415 0.7737 BFGS: 51 13:37:02 -233.500606 0.5229 BFGS: 52 13:37:02 -233.552780 0.5914 BFGS: 53 13:37:02 -233.605829 0.7458 BFGS: 54 13:37:02 -233.660156 0.9930 BFGS: 55 13:37:02 -233.713092 1.2459 BFGS: 56 13:37:02 -233.759550 1.5304 BFGS: 57 13:37:02 -233.824580 1.8295 BFGS: 58 13:37:02 -233.890259 2.1215 BFGS: 59 13:37:02 -233.955789 2.3785 BFGS: 60 13:37:02 -234.022871 2.6282 BFGS: 61 13:37:02 -234.089056 2.8675 BFGS: 62 13:37:02 -234.156730 3.0968 BFGS: 63 13:37:02 -234.223691 3.3062 BFGS: 64 13:37:02 -234.290502 3.5066 BFGS: 65 13:37:02 -234.352657 3.6935 BFGS: 66 13:37:02 -234.416239 4.0347 BFGS: 67 13:37:02 -234.474267 4.3865 BFGS: 68 13:37:02 -234.533711 4.7594 BFGS: 69 13:37:02 -234.602264 5.1380 BFGS: 70 13:37:02 -234.691592 5.0756 BFGS: 71 13:37:02 -235.001811 3.8673 BFGS: 72 13:37:02 -235.159995 2.4756 BFGS: 73 13:37:02 -235.258745 0.5721 BFGS: 74 13:37:02 -235.269345 0.3961 BFGS: 75 13:37:02 -235.271775 0.1308 BFGS: 76 13:37:02 -235.272039 0.0648 BFGS: 77 13:37:02 -235.272266 0.0455 BFGS: 78 13:37:02 -235.272415 0.0180 BFGS: 79 13:37:02 -235.272422 0.0173 BFGS: 80 13:37:02 -235.272425 0.0020 BFGS: 81 13:37:02 -235.272425 0.0003 BFGS: 82 13:37:02 -235.272425 0.0001 BFGS: 83 13:37:02 -235.272425 0.0000 BFGS: 84 13:37:02 -235.272425 0.0000 BFGS: 85 13:37:02 -235.272425 0.0000 BFGS: 86 13:37:02 -235.272425 0.0000 BFGS: 87 13:37:02 -235.272425 0.0000 Minimization converged after 87 steps. Maximum force component: 1.1720724454601346e-09 eV/Angstrom Maximum stress component: 4.279135402047131e-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([[7.029248870816038, 1.0531028891823413e-35, 0.0], [1.3283955292493932e-35, 2.6038465038498173, 0.0], [0.0, 0.0, 7.825350072192154]]) forces = [[ 8.28750693e-10 -1.02703636e-30 -3.55082337e-10] [-8.28750693e-10 2.05407271e-30 -3.55082337e-10] [-8.28750693e-10 1.02703636e-30 3.55082337e-10] [ 8.28750693e-10 2.05407271e-30 3.55082337e-10] [-1.47564952e-10 1.02703636e-30 2.08672156e-10] [ 1.47564952e-10 -1.02703636e-30 2.08672156e-10] [ 1.47564952e-10 -1.02703636e-30 -2.08672156e-10] [-1.47564952e-10 1.02703636e-30 -2.08672156e-10] [ 9.67970777e-10 1.45018741e-45 1.17207245e-09] [-9.67970777e-10 1.02703636e-30 1.17207245e-09] [-9.67970777e-10 -1.02703636e-30 -1.17207245e-09] [ 9.67970777e-10 -1.02703636e-30 -1.17207245e-09]] stress = [ 4.27913540e-11 2.78139738e-11 2.79396206e-11 0.00000000e+00 0.00000000e+00 -5.38748591e-33] energy per atom = -19.606035416395578 =============================================== 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.