element(s): ['Al', 'Pd'] AFLOW prototype label: A3B5_oP16_55_ah_cgh Parameter names: ['a', 'b/a', 'c/a', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.411', '1.9486601', '0.75063759', '0.10458736', '0.7698699', '0.84428789', '0.64357688', '0.81553633', '0.89485046'] model name: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Pd', 'Pd', 'Pd'] representative atom coordinates = [[0. 0. 0. ] [0.84428789 0.64357688 0.5 ] [0. 0.5 0. ] [0.10458736 0.7698699 0. ] [0.81553633 0.89485046 0.5 ]] spacegroup = 55 cell = [[5.411, 0, 0], [0, 10.5442, 0], [0, 0, 4.0617]] ========================================= Step Time Energy fmax BFGS: 0 01:47:38 -55.186386 1.5694 BFGS: 1 01:47:38 -55.392990 1.4078 BFGS: 2 01:47:38 -55.808357 1.0847 BFGS: 3 01:47:38 -56.163346 0.9447 BFGS: 4 01:47:38 -56.460492 0.8404 BFGS: 5 01:47:38 -56.699195 0.7404 BFGS: 6 01:47:38 -56.874072 0.6492 BFGS: 7 01:47:38 -56.998137 0.6124 BFGS: 8 01:47:38 -57.086709 0.5996 BFGS: 9 01:47:38 -57.157737 0.6400 BFGS: 10 01:47:38 -57.226203 0.7051 BFGS: 11 01:47:38 -57.296771 0.6974 BFGS: 12 01:47:38 -57.368079 0.6318 BFGS: 13 01:47:38 -57.436927 0.5268 BFGS: 14 01:47:38 -57.499418 0.4007 BFGS: 15 01:47:38 -57.552390 0.3516 BFGS: 16 01:47:38 -57.594339 0.3358 BFGS: 17 01:47:38 -57.619250 0.2862 BFGS: 18 01:47:38 -57.646146 0.3264 BFGS: 19 01:47:38 -57.676313 0.3449 BFGS: 20 01:47:38 -57.707419 0.3018 BFGS: 21 01:47:38 -57.738151 0.3246 BFGS: 22 01:47:38 -57.770706 0.3740 BFGS: 23 01:47:38 -57.804563 0.3679 BFGS: 24 01:47:38 -57.840460 0.3456 BFGS: 25 01:47:38 -57.878547 0.3371 BFGS: 26 01:47:38 -57.918626 0.3441 BFGS: 27 01:47:38 -57.960349 0.3403 BFGS: 28 01:47:38 -58.003326 0.3245 BFGS: 29 01:47:38 -58.045600 0.2950 BFGS: 30 01:47:38 -58.079248 0.2592 BFGS: 31 01:47:38 -58.106615 0.2333 BFGS: 32 01:47:38 -58.129212 0.2705 BFGS: 33 01:47:38 -58.148221 0.3008 BFGS: 34 01:47:38 -58.165668 0.3181 BFGS: 35 01:47:38 -58.183877 0.3181 BFGS: 36 01:47:38 -58.204812 0.2995 BFGS: 37 01:47:38 -58.229534 0.2624 BFGS: 38 01:47:38 -58.258518 0.2914 BFGS: 39 01:47:38 -58.292217 0.3139 BFGS: 40 01:47:38 -58.322338 0.2963 BFGS: 41 01:47:38 -58.332131 0.2505 BFGS: 42 01:47:38 -58.336874 0.2092 BFGS: 43 01:47:38 -58.339688 0.1890 BFGS: 44 01:47:38 -58.347164 0.1462 BFGS: 45 01:47:39 -58.355882 0.1074 BFGS: 46 01:47:39 -58.364269 0.0975 BFGS: 47 01:47:39 -58.367931 0.0910 BFGS: 48 01:47:39 -58.369224 0.0861 BFGS: 49 01:47:39 -58.370366 0.0853 BFGS: 50 01:47:39 -58.372089 0.0864 BFGS: 51 01:47:39 -58.374073 0.0925 BFGS: 52 01:47:39 -58.375818 0.0990 BFGS: 53 01:47:39 -58.377378 0.1019 BFGS: 54 01:47:39 -58.379619 0.1000 BFGS: 55 01:47:39 -58.383592 0.0887 BFGS: 56 01:47:39 -58.387875 0.0716 BFGS: 57 01:47:39 -58.391927 0.0520 BFGS: 58 01:47:39 -58.394836 0.0610 BFGS: 59 01:47:39 -58.395420 0.0710 BFGS: 60 01:47:39 -58.395601 0.0709 BFGS: 61 01:47:39 -58.395860 0.0682 BFGS: 62 01:47:39 -58.396329 0.0633 BFGS: 63 01:47:39 -58.397530 0.0523 BFGS: 64 01:47:39 -58.399844 0.0535 BFGS: 65 01:47:39 -58.402343 0.0525 BFGS: 66 01:47:39 -58.404420 0.0411 BFGS: 67 01:47:39 -58.405874 0.0236 BFGS: 68 01:47:39 -58.406461 0.0034 BFGS: 69 01:47:39 -58.406479 0.0012 BFGS: 70 01:47:39 -58.406482 0.0001 BFGS: 71 01:47:39 -58.406482 0.0000 BFGS: 72 01:47:39 -58.406482 0.0000 BFGS: 73 01:47:39 -58.406482 0.0000 BFGS: 74 01:47:39 -58.406482 0.0000 BFGS: 75 01:47:39 -58.406482 0.0000 BFGS: 76 01:47:39 -58.406482 0.0000 Minimization converged after 76 steps. Maximum force component: 6.832752353930911e-09 eV/Angstrom Maximum stress component: 1.913040911558004e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [7.16519085e-01 6.18207567e-01 5.00000000e-01] [2.83480915e-01 3.81792433e-01 5.00000000e-01] [7.83480915e-01 1.18207567e-01 5.00000000e-01] [2.16519085e-01 8.81792433e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.90719227e-53 0.00000000e+00] [9.62935842e-01 7.45735707e-01 0.00000000e+00] [3.70641575e-02 2.54264293e-01 9.37457032e-36] [5.37064158e-01 2.45735707e-01 0.00000000e+00] [4.62935842e-01 7.54264293e-01 4.92185732e-36] [7.15056935e-01 8.66917322e-01 5.00000000e-01] [2.84943065e-01 1.33082678e-01 5.00000000e-01] [7.84943065e-01 3.66917322e-01 5.00000000e-01] [2.15056935e-01 6.33082678e-01 5.00000000e-01]] cellpar = Cell([[5.670298581737399, -1.7250610334824795e-36, 0.0], [-1.131621390317722e-35, 11.311485174980021, 0.0], [0.0, 0.0, 3.927565660184309]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.83275235e-09 -5.60119741e-10 0.00000000e+00] [-6.83275235e-09 5.60119741e-10 9.68219688e-32] [-6.83275235e-09 -5.60119741e-10 -1.93643938e-31] [ 6.83275235e-09 5.60119741e-10 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.08111016e-10 -2.96953684e-10 -1.93643938e-31] [-3.08111016e-10 2.96953684e-10 0.00000000e+00] [-3.08111016e-10 -2.96953684e-10 0.00000000e+00] [ 3.08111016e-10 2.96953684e-10 9.68219688e-32] [-6.06422141e-09 1.51031781e-09 -1.93643938e-31] [ 6.06422141e-09 -1.51031781e-09 3.87287875e-31] [ 6.06422141e-09 1.51031781e-09 -3.87287875e-31] [-6.06422141e-09 -1.51031781e-09 3.67620913e-31]] stress = [-1.91304091e-10 -2.47124920e-11 -1.18624767e-10 0.00000000e+00 0.00000000e+00 3.07478592e-33] energy per atom = -3.6504051039568863 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0