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 12:11:49 -60.306158 0.383291
BFGS: 1 12:11:49 -60.345470 0.358990
BFGS: 2 12:11:50 -60.504544 0.344594
BFGS: 3 12:11:51 -60.517826 0.339706
BFGS: 4 12:11:52 -60.571006 0.319250
BFGS: 5 12:11:52 -60.622494 0.299356
BFGS: 6 12:11:53 -60.675385 0.279985
BFGS: 7 12:11:54 -60.727679 0.260868
BFGS: 8 12:11:55 -60.776363 0.241744
BFGS: 9 12:11:55 -60.818737 0.222421
BFGS: 10 12:11:56 -60.853185 0.202835
BFGS: 11 12:11:57 -60.879567 0.183516
BFGS: 12 12:11:57 -60.899489 0.179141
BFGS: 13 12:11:58 -60.916617 0.167225
BFGS: 14 12:11:59 -60.935888 0.151781
BFGS: 15 12:11:59 -60.960705 0.171359
BFGS: 16 12:12:00 -60.991837 0.164612
BFGS: 17 12:12:01 -61.026249 0.120354
BFGS: 18 12:12:01 -61.048532 0.088809
BFGS: 19 12:12:02 -61.052883 0.092746
BFGS: 20 12:12:03 -61.059012 0.099469
BFGS: 21 12:12:04 -61.064681 0.101523
BFGS: 22 12:12:04 -61.079730 0.129665
BFGS: 23 12:12:05 -61.100229 0.139497
BFGS: 24 12:12:06 -61.115587 0.119771
BFGS: 25 12:12:07 -61.128404 0.084922
BFGS: 26 12:12:08 -61.138081 0.059835
BFGS: 27 12:12:08 -61.143729 0.052947
BFGS: 28 12:12:09 -61.145416 0.050699
BFGS: 29 12:12:10 -61.147288 0.044808
BFGS: 30 12:12:11 -61.149924 0.039498
BFGS: 31 12:12:12 -61.151373 0.019306
BFGS: 32 12:12:13 -61.151815 0.018355
BFGS: 33 12:12:14 -61.151964 0.018748
BFGS: 34 12:12:14 -61.152195 0.017647
BFGS: 35 12:12:15 -61.152614 0.014785
BFGS: 36 12:12:16 -61.153144 0.014227
BFGS: 37 12:12:17 -61.153483 0.007240
BFGS: 38 12:12:18 -61.153568 0.001370
BFGS: 39 12:12:18 -61.153574 0.000155
BFGS: 40 12:12:19 -61.153574 0.000010
BFGS: 41 12:12:20 -61.153574 0.000001
BFGS: 42 12:12:21 -61.153574 0.000001
BFGS: 43 12:12:21 -61.153574 0.000000
BFGS: 44 12:12:22 -61.153574 0.000000
BFGS: 45 12:12:23 -61.153574 0.000000
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