element(s): ['Au', 'Cd'] AFLOW prototype label: A5B8_cI52_217_ce_cg Parameter names: ['a', 'x1', 'x2', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.103', '0.17526676', '0.39073489', '0.64196906', '0.18598051', '0.46455518'] model name: Morse_EIP_GuthikondaElliott_2011_AuCd__MO_703849496106_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Au', 'Au', 'Cd', 'Cd'] representative atom coordinates = [[0.17526676 0.17526676 0.17526676] [0.64196906 0. 0. ] [0.39073489 0.39073489 0.39073489] [0.18598051 0.18598051 0.46455518]] spacegroup = 217 cell = [[10.103, 0, 0], [0, 10.103, 0], [0, 0, 10.103]] ========================================= Step Time Energy fmax BFGS: 0 16:54:14 -60.306158 0.3833 BFGS: 1 16:54:14 -60.345470 0.3590 BFGS: 2 16:54:14 -60.504544 0.3446 BFGS: 3 16:54:14 -60.517826 0.3397 BFGS: 4 16:54:14 -60.571006 0.3192 BFGS: 5 16:54:14 -60.622494 0.2994 BFGS: 6 16:54:14 -60.675385 0.2800 BFGS: 7 16:54:15 -60.727679 0.2609 BFGS: 8 16:54:15 -60.776363 0.2417 BFGS: 9 16:54:15 -60.818737 0.2224 BFGS: 10 16:54:15 -60.853185 0.2028 BFGS: 11 16:54:15 -60.879567 0.1835 BFGS: 12 16:54:15 -60.899489 0.1791 BFGS: 13 16:54:15 -60.916617 0.1672 BFGS: 14 16:54:15 -60.935888 0.1518 BFGS: 15 16:54:15 -60.960705 0.1714 BFGS: 16 16:54:15 -60.991837 0.1646 BFGS: 17 16:54:15 -61.026249 0.1204 BFGS: 18 16:54:15 -61.048532 0.0888 BFGS: 19 16:54:15 -61.052883 0.0927 BFGS: 20 16:54:15 -61.059012 0.0995 BFGS: 21 16:54:15 -61.064681 0.1015 BFGS: 22 16:54:15 -61.079730 0.1297 BFGS: 23 16:54:15 -61.100229 0.1395 BFGS: 24 16:54:15 -61.115587 0.1198 BFGS: 25 16:54:15 -61.128404 0.0849 BFGS: 26 16:54:15 -61.138081 0.0598 BFGS: 27 16:54:16 -61.143729 0.0529 BFGS: 28 16:54:16 -61.145416 0.0507 BFGS: 29 16:54:16 -61.147288 0.0448 BFGS: 30 16:54:16 -61.149924 0.0395 BFGS: 31 16:54:16 -61.151373 0.0193 BFGS: 32 16:54:16 -61.151815 0.0184 BFGS: 33 16:54:16 -61.151964 0.0187 BFGS: 34 16:54:16 -61.152195 0.0176 BFGS: 35 16:54:16 -61.152614 0.0148 BFGS: 36 16:54:16 -61.153144 0.0142 BFGS: 37 16:54:16 -61.153483 0.0072 BFGS: 38 16:54:16 -61.153568 0.0014 BFGS: 39 16:54:16 -61.153574 0.0002 BFGS: 40 16:54:17 -61.153574 0.0000 BFGS: 41 16:54:17 -61.153574 0.0000 BFGS: 42 16:54:17 -61.153574 0.0000 BFGS: 43 16:54:17 -61.153574 0.0000 BFGS: 44 16:54:17 -61.153574 0.0000 BFGS: 45 16:54:17 -61.153574 0.0000 Minimization converged after 45 steps. Maximum force component: 2.829675597510739e-09 eV/Angstrom Maximum stress component: 4.095151095015376e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd'] basis = [[1.75154945e-01 1.75154945e-01 1.75154945e-01] [8.24845055e-01 8.24845055e-01 1.75154945e-01] [8.24845055e-01 1.75154945e-01 8.24845055e-01] [1.75154945e-01 8.24845055e-01 8.24845055e-01] [6.75154945e-01 6.75154945e-01 6.75154945e-01] [3.24845055e-01 3.24845055e-01 6.75154945e-01] [3.24845055e-01 6.75154945e-01 3.24845055e-01] [6.75154945e-01 3.24845055e-01 3.24845055e-01] [6.46431847e-01 6.59342586e-17 6.59342586e-17] [3.53568153e-01 6.59342586e-17 6.59342586e-17] [6.59342586e-17 6.46431847e-01 6.59342586e-17] [6.59342586e-17 3.53568153e-01 6.59342586e-17] [6.59342586e-17 6.59342586e-17 6.46431847e-01] [6.59342586e-17 6.59342586e-17 3.53568153e-01] [1.46431847e-01 5.00000000e-01 5.00000000e-01] [8.53568153e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.46431847e-01 5.00000000e-01] [5.00000000e-01 8.53568153e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.46431847e-01] [5.00000000e-01 5.00000000e-01 8.53568153e-01] [3.85843383e-01 3.85843383e-01 3.85843383e-01] [6.14156617e-01 6.14156617e-01 3.85843383e-01] [6.14156617e-01 3.85843383e-01 6.14156617e-01] [3.85843383e-01 6.14156617e-01 6.14156617e-01] [8.85843383e-01 8.85843383e-01 8.85843383e-01] [1.14156617e-01 1.14156617e-01 8.85843383e-01] [1.14156617e-01 8.85843383e-01 1.14156617e-01] [8.85843383e-01 1.14156617e-01 1.14156617e-01] [1.83699566e-01 1.83699566e-01 4.71091982e-01] [8.16300434e-01 8.16300434e-01 4.71091982e-01] [8.16300434e-01 1.83699566e-01 5.28908018e-01] [1.83699566e-01 8.16300434e-01 5.28908018e-01] [4.71091982e-01 1.83699566e-01 1.83699566e-01] [4.71091982e-01 8.16300434e-01 8.16300434e-01] [5.28908018e-01 8.16300434e-01 1.83699566e-01] [5.28908018e-01 1.83699566e-01 8.16300434e-01] [1.83699566e-01 4.71091982e-01 1.83699566e-01] [8.16300434e-01 4.71091982e-01 8.16300434e-01] [1.83699566e-01 5.28908018e-01 8.16300434e-01] [8.16300434e-01 5.28908018e-01 1.83699566e-01] [6.83699566e-01 6.83699566e-01 9.71091982e-01] [3.16300434e-01 3.16300434e-01 9.71091982e-01] [3.16300434e-01 6.83699566e-01 2.89080176e-02] [6.83699566e-01 3.16300434e-01 2.89080176e-02] [9.71091982e-01 6.83699566e-01 6.83699566e-01] [9.71091982e-01 3.16300434e-01 3.16300434e-01] [2.89080176e-02 3.16300434e-01 6.83699566e-01] [2.89080176e-02 6.83699566e-01 3.16300434e-01] [6.83699566e-01 9.71091982e-01 6.83699566e-01] [3.16300434e-01 9.71091982e-01 3.16300434e-01] [6.83699566e-01 2.89080176e-02 3.16300434e-01] [3.16300434e-01 2.89080176e-02 6.83699566e-01]] cellpar = Cell([[9.893415815777008, 3.89343247122811e-32, -2.2274466753574727e-33], [-8.818343293326366e-33, 9.893415815777008, 1.864720165013458e-18], [2.7315036715092762e-33, 1.8647201650136615e-18, 9.893415815777008]]) forces = [[ 4.68353164e-10 4.68353172e-10 4.68353171e-10] [-4.68353177e-10 -4.68353176e-10 4.68353173e-10] [-4.68353175e-10 4.68353172e-10 -4.68353170e-10] [ 4.68353176e-10 -4.68353184e-10 -4.68353169e-10] [ 4.68353176e-10 4.68353170e-10 4.68353189e-10] [-4.68353173e-10 -4.68353169e-10 4.68353182e-10] [-4.68353174e-10 4.68353174e-10 -4.68353182e-10] [ 4.68353168e-10 -4.68353167e-10 -4.68353181e-10] [-2.82967557e-09 -8.65938413e-20 3.88275611e-19] [ 2.82967557e-09 -1.01075547e-37 -5.36323146e-19] [ 3.57548764e-19 -2.82967557e-09 -5.33339870e-28] [-3.43582015e-19 2.82967558e-09 3.35201972e-20] [-6.98337430e-20 4.38555905e-19 -2.82967559e-09] [-1.78774382e-19 -1.78774381e-19 2.82967559e-09] [-2.82967558e-09 6.73799860e-38 3.57548764e-19] [ 2.82967558e-09 8.93871910e-20 -4.46935955e-19] [ 3.57548764e-19 -2.82967560e-09 -8.93871915e-20] [-3.57548764e-19 2.82967559e-09 5.33339873e-28] [-7.81253854e-43 3.57548763e-19 -2.82967558e-09] [-1.78774382e-19 -2.68161572e-19 2.82967558e-09] [-2.16347353e-10 -2.16347347e-10 -2.16347356e-10] [ 2.16347352e-10 2.16347353e-10 -2.16347359e-10] [ 2.16347351e-10 -2.16347348e-10 2.16347356e-10] [-2.16347351e-10 2.16347351e-10 2.16347357e-10] [-2.16347350e-10 -2.16347359e-10 -2.16347346e-10] [ 2.16347349e-10 2.16347357e-10 -2.16347355e-10] [ 2.16347355e-10 -2.16347354e-10 2.16347347e-10] [-2.16347349e-10 2.16347355e-10 2.16347351e-10] [-3.31982497e-11 -3.31982393e-11 -1.16060786e-11] [ 3.31982408e-11 3.31982533e-11 -1.16060744e-11] [ 3.31982418e-11 -3.31982418e-11 1.16060801e-11] [-3.31982451e-11 3.31982479e-11 1.16060879e-11] [-1.16061044e-11 -3.31982411e-11 -3.31982647e-11] [-1.16060779e-11 3.31982225e-11 3.31982347e-11] [ 1.16060608e-11 3.31982290e-11 -3.31982468e-11] [ 1.16060965e-11 -3.31982608e-11 3.31982501e-11] [-3.31982315e-11 -1.16060851e-11 -3.31982436e-11] [ 3.31982283e-11 -1.16061216e-11 3.31982662e-11] [-3.31982583e-11 1.16060937e-11 3.31982404e-11] [ 3.31982429e-11 1.16060758e-11 -3.31982032e-11] [-3.31982283e-11 -3.31982411e-11 -1.16061073e-11] [ 3.31982233e-11 3.31982361e-11 -1.16061037e-11] [ 3.31982483e-11 -3.31982191e-11 1.16060965e-11] [-3.31982497e-11 3.31982418e-11 1.16061123e-11] [-1.16061001e-11 -3.31982726e-11 -3.31982304e-11] [-1.16060651e-11 3.31982361e-11 3.31982340e-11] [ 1.16060987e-11 3.31982161e-11 -3.31982404e-11] [ 1.16060515e-11 -3.31982519e-11 3.31982424e-11] [-3.31982461e-11 -1.16060837e-11 -3.31982318e-11] [ 3.31982490e-11 -1.16060772e-11 3.31982490e-11] [-3.31982547e-11 1.16060965e-11 3.31982433e-11] [ 3.31982476e-11 1.16060858e-11 -3.31982433e-11]] stress = [ 4.09515110e-11 4.09515110e-11 4.09515110e-11 -3.45667461e-28 4.65099278e-60 -5.27730896e-60] energy per atom = -1.176030268533514 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0