element(s): ['Au', 'Cd'] AFLOW prototype label: AB_hP18_157_ab2c_ab2c Parameter names: ['a', 'c/a', 'z1', 'z2', '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: ['8.2621', '0.71302695', '0.1907825', '0.68409322', '0.041675891', '0.54768353', '0.64408322', '0.75413292', '0.31278779', '0.4569646', '0.64901158', '0.25475676', '0.31541799', '0.95528176'] model name: Morse_EIP_GuthikondaElliott_2011_AuCd__MO_703849496106_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Au', 'Au', 'Au', 'Au', 'Cd', 'Cd', 'Cd', 'Cd'] representative atom coordinates = [[0. 0. 0.1907825 ] [0.33333333 0.66666667 0.04167589] [0.35591678 0. 0.75413292] [0.68721221 0. 0.4569646 ] [0. 0. 0.68409322] [0.33333333 0.66666667 0.54768353] [0.35098842 0. 0.25475676] [0.68458201 0. 0.95528176]] spacegroup = 157 cell = [[8.2621, 0, 0], [-4.13105, 7.1551884886074, 0], [0, 0, 5.8911]] ========================================= Step Time Energy fmax BFGS: 0 15:26:49 -27.865034 0.6262 BFGS: 1 15:26:49 -27.893172 0.6242 BFGS: 2 15:26:49 -28.011899 0.5993 BFGS: 3 15:26:49 -28.083356 0.5579 BFGS: 4 15:26:49 -28.125895 0.5064 BFGS: 5 15:26:49 -28.159812 0.5479 BFGS: 6 15:26:49 -28.196831 0.5716 BFGS: 7 15:26:49 -28.238593 0.5270 BFGS: 8 15:26:49 -28.282915 0.4284 BFGS: 9 15:26:49 -28.325804 0.3248 BFGS: 10 15:26:49 -28.361990 0.2367 BFGS: 11 15:26:49 -28.385210 0.1598 BFGS: 12 15:26:49 -28.390985 0.1863 BFGS: 13 15:26:49 -28.394670 0.1637 BFGS: 14 15:26:49 -28.398978 0.1253 BFGS: 15 15:26:49 -28.401201 0.1087 BFGS: 16 15:26:49 -28.402932 0.1041 BFGS: 17 15:26:49 -28.404349 0.1316 BFGS: 18 15:26:49 -28.405976 0.1161 BFGS: 19 15:26:49 -28.407435 0.0607 BFGS: 20 15:26:49 -28.408333 0.0477 BFGS: 21 15:26:49 -28.408732 0.0359 BFGS: 22 15:26:49 -28.409035 0.0463 BFGS: 23 15:26:49 -28.409502 0.0494 BFGS: 24 15:26:49 -28.410107 0.0440 BFGS: 25 15:26:49 -28.410664 0.0406 BFGS: 26 15:26:49 -28.411083 0.0514 BFGS: 27 15:26:49 -28.411546 0.0576 BFGS: 28 15:26:49 -28.412347 0.0588 BFGS: 29 15:26:49 -28.413685 0.0528 BFGS: 30 15:26:49 -28.415386 0.0834 BFGS: 31 15:26:49 -28.416906 0.1075 BFGS: 32 15:26:49 -28.418150 0.1139 BFGS: 33 15:26:49 -28.419622 0.1029 BFGS: 34 15:26:49 -28.421630 0.0682 BFGS: 35 15:26:49 -28.423462 0.0619 BFGS: 36 15:26:49 -28.424461 0.0565 BFGS: 37 15:26:49 -28.424953 0.0671 BFGS: 38 15:26:49 -28.425520 0.0740 BFGS: 39 15:26:49 -28.426666 0.0779 BFGS: 40 15:26:50 -28.428415 0.0711 BFGS: 41 15:26:50 -28.430156 0.0493 BFGS: 42 15:26:50 -28.430994 0.0575 BFGS: 43 15:26:50 -28.431277 0.0500 BFGS: 44 15:26:50 -28.431516 0.0376 BFGS: 45 15:26:50 -28.431815 0.0202 BFGS: 46 15:26:50 -28.432057 0.0191 BFGS: 47 15:26:50 -28.432181 0.0204 BFGS: 48 15:26:50 -28.432243 0.0162 BFGS: 49 15:26:50 -28.432296 0.0099 BFGS: 50 15:26:50 -28.432340 0.0071 BFGS: 51 15:26:50 -28.432361 0.0063 BFGS: 52 15:26:50 -28.432370 0.0072 BFGS: 53 15:26:50 -28.432381 0.0069 BFGS: 54 15:26:50 -28.432398 0.0052 BFGS: 55 15:26:50 -28.432414 0.0032 BFGS: 56 15:26:50 -28.432421 0.0025 BFGS: 57 15:26:50 -28.432422 0.0020 BFGS: 58 15:26:50 -28.432423 0.0017 BFGS: 59 15:26:50 -28.432424 0.0016 BFGS: 60 15:26:50 -28.432426 0.0014 BFGS: 61 15:26:50 -28.432428 0.0011 BFGS: 62 15:26:50 -28.432428 0.0007 BFGS: 63 15:26:50 -28.432428 0.0006 BFGS: 64 15:26:50 -28.432428 0.0004 BFGS: 65 15:26:50 -28.432428 0.0002 BFGS: 66 15:26:50 -28.432428 0.0000 BFGS: 67 15:26:50 -28.432428 0.0000 BFGS: 68 15:26:50 -28.432428 0.0000 BFGS: 69 15:26:50 -28.432428 0.0000 BFGS: 70 15:26:50 -28.432428 0.0000 Minimization converged after 70 steps. Maximum force component: 8.330124799960346e-09 eV/Angstrom Maximum stress component: 9.30187714279329e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd'] basis = [[0.00000000e+00 0.00000000e+00 1.48545069e-01] [3.33333333e-01 6.66666667e-01 7.64027354e-02] [6.66666667e-01 3.33333333e-01 7.64027354e-02] [3.45448078e-01 1.36896510e-32 7.65755909e-01] [1.00000000e+00 3.45448078e-01 7.65755909e-01] [6.54551922e-01 6.54551922e-01 7.65755909e-01] [6.77310760e-01 2.20792579e-33 4.42018986e-01] [1.00000000e+00 6.77310760e-01 4.42018986e-01] [3.22689240e-01 3.22689240e-01 4.42018986e-01] [3.29138418e-37 0.00000000e+00 6.45344028e-01] [3.33333333e-01 6.66666667e-01 5.68733909e-01] [6.66666667e-01 3.33333333e-01 5.68733909e-01] [3.47571707e-01 0.00000000e+00 2.70536614e-01] [1.00000000e+00 3.47571707e-01 2.70536614e-01] [6.52428293e-01 6.52428293e-01 2.70536614e-01] [6.77458480e-01 4.41366665e-34 9.32635256e-01] [1.00000000e+00 6.77458480e-01 9.32635256e-01] [3.22541520e-01 3.22541520e-01 9.32635256e-01]] cellpar = Cell([[8.05736185593245, 3.3323082117265025e-17, 3.0960941554714774e-38], [-4.028680927966225, 6.977880054721234, -5.122992495697536e-36], [2.2126702600051105e-38, 1.8059185765521496e-36, 5.677056962810454]]) forces = [[ 3.24672089e-47 2.64988131e-45 8.33012480e-09] [-5.82387282e-19 -2.40859720e-36 -4.37001559e-09] [-1.70324230e-47 -1.39013795e-45 -4.37001559e-09] [ 1.46575181e-09 6.06195536e-27 -3.63585650e-10] [-7.32875904e-10 1.26937830e-09 -3.63585649e-10] [-7.32875903e-10 -1.26937830e-09 -3.63585649e-10] [ 3.06130064e-09 1.26607163e-26 -1.93731221e-09] [-1.53065032e-09 2.65116412e-09 -1.93731221e-09] [-1.53065032e-09 -2.65116412e-09 -1.93731221e-09] [-2.47868676e-47 -2.02303368e-45 -6.35957657e-09] [ 1.65718885e-47 1.35255044e-45 4.25185608e-09] [ 1.65718885e-47 1.35255044e-45 4.25185608e-09] [ 1.47728999e-10 -4.03489745e-18 2.59270792e-09] [-7.38644911e-11 1.27937068e-10 2.59270792e-09] [-7.38645028e-11 -1.27937068e-10 2.59270792e-09] [-2.90896822e-09 -1.20307104e-26 -8.69887300e-10] [ 1.45448411e-09 -2.51924038e-09 -8.69887300e-10] [ 1.45448411e-09 2.51924038e-09 -8.69887300e-10]] stress = [-9.30187714e-11 -9.30187714e-11 -3.81534315e-11 1.45825201e-47 4.98448741e-48 1.61728466e-26] energy per atom = -1.5795793469469737 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0