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 12:42:28 -27.865034 0.626201 BFGS: 1 12:42:28 -27.893172 0.624240 BFGS: 2 12:42:28 -28.011899 0.599300 BFGS: 3 12:42:28 -28.083356 0.557907 BFGS: 4 12:42:28 -28.125895 0.506373 BFGS: 5 12:42:28 -28.159812 0.547881 BFGS: 6 12:42:28 -28.196831 0.571616 BFGS: 7 12:42:28 -28.238593 0.526979 BFGS: 8 12:42:28 -28.282915 0.428359 BFGS: 9 12:42:28 -28.325804 0.324825 BFGS: 10 12:42:28 -28.361990 0.236737 BFGS: 11 12:42:28 -28.385210 0.159758 BFGS: 12 12:42:28 -28.390985 0.186325 BFGS: 13 12:42:28 -28.394670 0.163697 BFGS: 14 12:42:29 -28.398978 0.125287 BFGS: 15 12:42:29 -28.401201 0.108691 BFGS: 16 12:42:29 -28.402932 0.104125 BFGS: 17 12:42:29 -28.404349 0.131573 BFGS: 18 12:42:29 -28.405976 0.116108 BFGS: 19 12:42:29 -28.407435 0.060668 BFGS: 20 12:42:29 -28.408333 0.047701 BFGS: 21 12:42:29 -28.408732 0.035875 BFGS: 22 12:42:29 -28.409035 0.046289 BFGS: 23 12:42:29 -28.409502 0.049367 BFGS: 24 12:42:29 -28.410107 0.044038 BFGS: 25 12:42:30 -28.410664 0.040598 BFGS: 26 12:42:30 -28.411083 0.051410 BFGS: 27 12:42:30 -28.411546 0.057599 BFGS: 28 12:42:30 -28.412347 0.058782 BFGS: 29 12:42:31 -28.413685 0.052807 BFGS: 30 12:42:31 -28.415386 0.083377 BFGS: 31 12:42:31 -28.416906 0.107530 BFGS: 32 12:42:31 -28.418150 0.113936 BFGS: 33 12:42:32 -28.419622 0.102947 BFGS: 34 12:42:32 -28.421630 0.068198 BFGS: 35 12:42:32 -28.423462 0.061909 BFGS: 36 12:42:32 -28.424461 0.056476 BFGS: 37 12:42:32 -28.424953 0.067122 BFGS: 38 12:42:32 -28.425520 0.073953 BFGS: 39 12:42:32 -28.426666 0.077888 BFGS: 40 12:42:32 -28.428415 0.071109 BFGS: 41 12:42:32 -28.430156 0.049283 BFGS: 42 12:42:32 -28.430994 0.057488 BFGS: 43 12:42:32 -28.431277 0.050049 BFGS: 44 12:42:32 -28.431516 0.037607 BFGS: 45 12:42:32 -28.431815 0.020216 BFGS: 46 12:42:32 -28.432057 0.019101 BFGS: 47 12:42:33 -28.432181 0.020365 BFGS: 48 12:42:33 -28.432243 0.016246 BFGS: 49 12:42:33 -28.432296 0.009876 BFGS: 50 12:42:33 -28.432340 0.007084 BFGS: 51 12:42:33 -28.432361 0.006335 BFGS: 52 12:42:33 -28.432370 0.007203 BFGS: 53 12:42:34 -28.432381 0.006940 BFGS: 54 12:42:34 -28.432398 0.005234 BFGS: 55 12:42:34 -28.432414 0.003182 BFGS: 56 12:42:34 -28.432421 0.002545 BFGS: 57 12:42:34 -28.432422 0.002023 BFGS: 58 12:42:34 -28.432423 0.001713 BFGS: 59 12:42:34 -28.432424 0.001560 BFGS: 60 12:42:34 -28.432426 0.001357 BFGS: 61 12:42:34 -28.432428 0.001138 BFGS: 62 12:42:34 -28.432428 0.000731 BFGS: 63 12:42:34 -28.432428 0.000569 BFGS: 64 12:42:34 -28.432428 0.000411 BFGS: 65 12:42:34 -28.432428 0.000156 BFGS: 66 12:42:34 -28.432428 0.000039 BFGS: 67 12:42:35 -28.432428 0.000007 BFGS: 68 12:42:35 -28.432428 0.000001 BFGS: 69 12:42:35 -28.432428 0.000000 BFGS: 70 12:42:35 -28.432428 0.000000 Minimization converged after 70 steps. Maximum force component: 8.330122649325877e-09 eV/Angstrom Maximum stress component: 9.301948735909552e-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 0.00000000e+00 7.65755909e-01] [0.00000000e+00 3.45448078e-01 7.65755909e-01] [6.54551922e-01 6.54551922e-01 7.65755909e-01] [6.77310760e-01 0.00000000e+00 4.42018986e-01] [5.51159570e-17 6.77310760e-01 4.42018986e-01] [3.22689240e-01 3.22689240e-01 4.42018986e-01] [2.67118846e-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 2.29636692e-32 2.70536614e-01] [0.00000000e+00 3.47571707e-01 2.70536614e-01] [6.52428293e-01 6.52428293e-01 2.70536614e-01] [6.77458480e-01 8.39072952e-33 9.32635256e-01] [1.00000000e+00 6.77458480e-01 9.32635256e-01] [3.22541520e-01 3.22541520e-01 9.32635256e-01]] cellpar = Cell([[8.057361855932447, 3.554243420884018e-17, 7.969685417273695e-39], [-4.0286809279662235, 6.97788005472123, 2.9096529061436667e-36], [5.7441064563878217e-39, -1.3229972368940768e-36, 5.677056962810454]]) forces = [[ 8.42850646e-48 -1.94127509e-45 8.33012265e-09] [-4.42162787e-48 1.01840060e-45 -4.37001533e-09] [-4.42162787e-48 1.01840060e-45 -4.37001533e-09] [ 1.46575833e-09 -2.01744872e-18 -3.63576587e-10] [-7.32879172e-10 1.26938395e-09 -3.63576587e-10] [-7.32879164e-10 -1.26938395e-09 -3.63576587e-10] [ 3.06129453e-09 1.35039063e-26 -1.93731435e-09] [-1.53064727e-09 2.65115883e-09 -1.93731435e-09] [-1.53064727e-09 -2.65115883e-09 -1.93731435e-09] [-6.43468220e-48 1.48205240e-45 -6.35957179e-09] [ 4.30207594e-48 -9.90865093e-46 4.25185890e-09] [ 4.30207594e-48 -9.90865093e-46 4.25185890e-09] [ 1.47733942e-10 -4.03489745e-18 2.59269948e-09] [-7.38669604e-11 1.27941345e-10 2.59269948e-09] [-7.38669721e-11 -1.27941337e-10 2.59269948e-09] [-2.90896992e-09 -1.28319758e-26 -8.69888611e-10] [ 1.45448496e-09 -2.51924185e-09 -8.69888610e-10] [ 1.45448496e-09 2.51924185e-09 -8.69888610e-10]] stress = [-9.30194874e-11 -9.30194874e-11 -3.81535580e-11 -5.83878173e-20 5.55350047e-36 5.77866642e-29] energy per atom = -1.5795793469469739 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0