element(s): ['Al', 'Pt'] AFLOW prototype label: AB2_oP24_51_afj_cf2ij Parameter names: ['a', 'b/a', 'c/a', 'z3', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.3621', '0.24056814', '0.33424194', '0.20782942', '0.73012655', '0.84403786', '0.051512221', '0.83236812', '0.55590079', '0.90774611', '0.31354974', '0.93170079', '0.7991004'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.5 0.20782942] [0.90774611 0.5 0.31354974] [0. 0. 0.5 ] [0.25 0.5 0.73012655] [0.84403786 0. 0.05151222] [0.83236812 0. 0.55590079] [0.93170079 0.5 0.7991004 ]] spacegroup = 51 cell = [[16.3621, 0, 0], [0, 3.9362, 0], [0, 0, 5.4689]] ========================================= Step Time Energy fmax BFGS: 0 15:39:57 -115.567682 1.155566 BFGS: 1 15:39:57 -115.751371 1.083483 BFGS: 2 15:39:58 -116.246197 0.881653 BFGS: 3 15:39:58 -116.647759 0.684212 BFGS: 4 15:39:58 -116.951378 0.618779 BFGS: 5 15:39:59 -117.151459 0.586590 BFGS: 6 15:39:59 -117.257262 0.507840 BFGS: 7 15:39:59 -117.309673 0.547494 BFGS: 8 15:40:00 -117.410411 0.408425 BFGS: 9 15:40:00 -117.466031 0.300649 BFGS: 10 15:40:00 -117.485610 0.293620 BFGS: 11 15:40:01 -117.504190 0.262475 BFGS: 12 15:40:01 -117.528368 0.300909 BFGS: 13 15:40:01 -117.559158 0.282767 BFGS: 14 15:40:02 -117.586488 0.360300 BFGS: 15 15:40:02 -117.609276 0.389107 BFGS: 16 15:40:03 -117.631916 0.358080 BFGS: 17 15:40:03 -117.663847 0.269330 BFGS: 18 15:40:04 -117.701852 0.263394 BFGS: 19 15:40:04 -117.730058 0.291632 BFGS: 20 15:40:04 -117.747713 0.245464 BFGS: 21 15:40:05 -117.761391 0.192310 BFGS: 22 15:40:05 -117.776579 0.190288 BFGS: 23 15:40:05 -117.790817 0.162876 BFGS: 24 15:40:06 -117.798801 0.131151 BFGS: 25 15:40:06 -117.802998 0.117402 BFGS: 26 15:40:07 -117.806627 0.084728 BFGS: 27 15:40:07 -117.809690 0.069622 BFGS: 28 15:40:07 -117.811201 0.054958 BFGS: 29 15:40:07 -117.811708 0.043203 BFGS: 30 15:40:07 -117.811988 0.031614 BFGS: 31 15:40:08 -117.812325 0.030138 BFGS: 32 15:40:08 -117.812578 0.028888 BFGS: 33 15:40:08 -117.812698 0.028346 BFGS: 34 15:40:09 -117.812771 0.028152 BFGS: 35 15:40:09 -117.812898 0.027813 BFGS: 36 15:40:09 -117.813164 0.026869 BFGS: 37 15:40:09 -117.813635 0.026236 BFGS: 38 15:40:09 -117.814206 0.032418 BFGS: 39 15:40:09 -117.814605 0.032945 BFGS: 40 15:40:09 -117.814787 0.025792 BFGS: 41 15:40:10 -117.814896 0.017485 BFGS: 42 15:40:10 -117.815008 0.014742 BFGS: 43 15:40:11 -117.815091 0.010995 BFGS: 44 15:40:11 -117.815131 0.010042 BFGS: 45 15:40:12 -117.815151 0.008068 BFGS: 46 15:40:12 -117.815167 0.007365 BFGS: 47 15:40:12 -117.815179 0.006206 BFGS: 48 15:40:13 -117.815185 0.005099 BFGS: 49 15:40:13 -117.815187 0.004344 BFGS: 50 15:40:13 -117.815190 0.003382 BFGS: 51 15:40:13 -117.815194 0.002033 BFGS: 52 15:40:13 -117.815197 0.001941 BFGS: 53 15:40:13 -117.815198 0.002091 BFGS: 54 15:40:13 -117.815198 0.001970 BFGS: 55 15:40:13 -117.815198 0.001844 BFGS: 56 15:40:13 -117.815198 0.001573 BFGS: 57 15:40:13 -117.815199 0.001243 BFGS: 58 15:40:13 -117.815200 0.001465 BFGS: 59 15:40:14 -117.815201 0.001418 BFGS: 60 15:40:14 -117.815202 0.000986 BFGS: 61 15:40:14 -117.815202 0.000786 BFGS: 62 15:40:14 -117.815202 0.000463 BFGS: 63 15:40:14 -117.815202 0.000162 BFGS: 64 15:40:14 -117.815202 0.000061 BFGS: 65 15:40:14 -117.815202 0.000009 BFGS: 66 15:40:14 -117.815202 0.000001 BFGS: 67 15:40:14 -117.815202 0.000000 BFGS: 68 15:40:14 -117.815202 0.000000 Minimization converged after 68 steps. Maximum force component: 4.0767156952079775e-09 eV/Angstrom Maximum stress component: 2.969792414728525e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 1.19762339e-51 0.00000000e+00] [2.50000000e-01 5.00000000e-01 2.57285351e-01] [7.50000000e-01 5.00000000e-01 7.42714649e-01] [9.17568807e-01 5.00000000e-01 2.42115913e-01] [5.82431193e-01 5.00000000e-01 2.42115913e-01] [8.24311927e-02 5.00000000e-01 7.57884087e-01] [4.17568807e-01 5.00000000e-01 7.57884087e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 1.19762339e-51 5.00000000e-01] [2.50000000e-01 5.00000000e-01 7.55255348e-01] [7.50000000e-01 5.00000000e-01 2.44744652e-01] [8.32307861e-01 0.00000000e+00 9.93459419e-01] [6.67692139e-01 0.00000000e+00 9.93459419e-01] [1.67692139e-01 8.23150753e-36 6.54058087e-03] [3.32307861e-01 1.50955490e-35 6.54058087e-03] [8.33240270e-01 0.00000000e+00 4.92876288e-01] [6.66759730e-01 1.11237581e-35 4.92876288e-01] [1.66759730e-01 2.66593925e-36 5.07123712e-01] [3.33240270e-01 0.00000000e+00 5.07123712e-01] [9.15158389e-01 5.00000000e-01 7.42359234e-01] [5.84841611e-01 5.00000000e-01 7.42359234e-01] [8.48416114e-02 5.00000000e-01 2.57640766e-01] [4.15158389e-01 5.00000000e-01 2.57640766e-01]] cellpar = Cell([[16.650833138421795, 7.576410897822073e-36, 0.0], [9.755917752527029e-36, 3.905516792223721, 0.0], [0.0, 0.0, 5.551234330059377]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.13093410e-31 -2.33466186e-67 7.51057928e-10] [-1.64189891e-30 -7.47091795e-67 -7.51057928e-10] [-1.94783665e-09 -2.40696056e-32 3.79669547e-09] [ 1.94783665e-09 1.80522042e-32 3.79669547e-09] [ 1.94783665e-09 3.00870070e-32 -3.79669547e-09] [-1.94783665e-09 -2.40696056e-32 -3.79669547e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.59422236e-09] [-7.51568565e-69 -3.00870070e-33 1.59422236e-09] [ 1.73363189e-09 -2.40696056e-32 3.05265973e-09] [-1.73363189e-09 -7.52175174e-33 3.05265973e-09] [-1.73363189e-09 2.70783063e-32 -3.05265973e-09] [ 1.73363189e-09 -2.40696056e-32 -3.05265973e-09] [ 4.07671570e-09 1.50435035e-33 -3.35326796e-09] [-4.07671570e-09 -1.85497464e-45 -3.35326796e-09] [-4.07671570e-09 -1.85497464e-45 3.35326796e-09] [ 4.07671570e-09 1.85497464e-45 3.35326796e-09] [-7.58007569e-10 -3.44906273e-46 -3.36377802e-09] [ 7.58007569e-10 3.44906273e-46 -3.36377802e-09] [ 7.58007569e-10 6.01740139e-33 3.36377802e-09] [-7.58007569e-10 -3.00870070e-33 3.36377802e-09]] stress = [-2.96979241e-10 -8.14968792e-12 2.23937012e-10 0.00000000e+00 0.00000000e+00 -1.89542228e-34] energy per atom = -4.90896675825306 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0