element(s):
['Au', 'Cd']
AFLOW prototype label:
A3B5_tI32_140_ah_bk
Parameter names:
['a', 'c/a', 'x3', 'x4', 'y4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['10.8919', '0.5041361', '0.16645297', '0.07821995', '0.2251208']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Au', 'Au', 'Cd', 'Cd']
representative atom coordinates = [[0. 0. 0.25 ]
[0.16645297 0.66645297 0. ]
[0. 0.5 0.25 ]
[0.07821995 0.2251208 0. ]]
spacegroup = 140
cell = [[10.8919, 0, 0], [0, 10.8919, 0], [0, 0, 5.491]]
=========================================
Step Time Energy fmax
BFGS: 0 16:06:45 -67.585038 2.7048
BFGS: 1 16:06:46 -67.952876 2.7056
BFGS: 2 16:06:47 -68.425853 2.7059
BFGS: 3 16:06:47 -68.895367 2.7054
BFGS: 4 16:06:47 -69.361217 2.7044
BFGS: 5 16:06:48 -69.823138 2.7021
BFGS: 6 16:06:48 -70.281346 2.7011
BFGS: 7 16:06:49 -70.735729 2.6973
BFGS: 8 16:06:49 -71.187779 2.6925
BFGS: 9 16:06:50 -71.635640 2.6863
BFGS: 10 16:06:50 -72.079313 2.6788
BFGS: 11 16:06:51 -72.518921 2.6701
BFGS: 12 16:06:51 -72.954624 2.6601
BFGS: 13 16:06:52 -73.386622 2.6486
BFGS: 14 16:06:52 -73.815233 2.6356
BFGS: 15 16:06:53 -74.240779 2.6213
BFGS: 16 16:06:53 -74.663519 2.6051
BFGS: 17 16:06:54 -75.083282 2.5872
BFGS: 18 16:06:55 -75.500226 2.5674
BFGS: 19 16:06:55 -75.914507 2.5457
BFGS: 20 16:06:55 -76.326262 2.5220
BFGS: 21 16:06:56 -76.735577 2.4962
BFGS: 22 16:06:56 -77.142548 2.4682
BFGS: 23 16:06:57 -77.547212 2.4380
BFGS: 24 16:06:57 -77.949598 2.4054
BFGS: 25 16:06:58 -78.349713 2.3703
BFGS: 26 16:06:58 -78.747537 2.3327
BFGS: 27 16:06:58 -79.143051 2.2925
BFGS: 28 16:06:59 -79.536265 2.2494
BFGS: 29 16:06:59 -79.926991 2.2035
BFGS: 30 16:07:00 -80.315111 2.1544
BFGS: 31 16:07:01 -80.700463 2.1022
BFGS: 32 16:07:01 -81.082955 2.0477
BFGS: 33 16:07:02 -81.462247 1.9887
BFGS: 34 16:07:03 -81.838169 1.9261
BFGS: 35 16:07:03 -82.210466 1.8598
BFGS: 36 16:07:04 -82.578854 1.7896
BFGS: 37 16:07:04 -82.943016 1.7154
BFGS: 38 16:07:05 -83.302726 1.6392
BFGS: 39 16:07:06 -83.658407 1.5565
BFGS: 40 16:07:07 -84.008695 1.4692
BFGS: 41 16:07:08 -84.353134 1.3773
BFGS: 42 16:07:08 -84.687791 1.3013
BFGS: 43 16:07:09 -85.011226 1.2849
BFGS: 44 16:07:10 -85.323423 1.2666
BFGS: 45 16:07:11 -85.623847 1.2438
BFGS: 46 16:07:12 -85.911335 1.2161
BFGS: 47 16:07:12 -86.185439 1.1833
BFGS: 48 16:07:13 -86.445696 1.1456
BFGS: 49 16:07:13 -86.691712 1.1027
BFGS: 50 16:07:15 -86.923184 1.0547
BFGS: 51 16:07:15 -87.139918 1.0014
BFGS: 52 16:07:16 -87.341370 0.9432
BFGS: 53 16:07:17 -87.527749 0.8804
BFGS: 54 16:07:18 -87.698443 0.8133
BFGS: 55 16:07:19 -87.853503 0.7420
BFGS: 56 16:07:20 -87.993091 0.6674
BFGS: 57 16:07:20 -88.117331 0.5906
BFGS: 58 16:07:21 -88.226637 0.5132
BFGS: 59 16:07:22 -88.321694 0.5273
BFGS: 60 16:07:23 -88.403562 0.6050
BFGS: 61 16:07:23 -88.473659 0.6689
BFGS: 62 16:07:23 -88.534197 0.7140
BFGS: 63 16:07:24 -88.588181 0.7344
BFGS: 64 16:07:25 -88.639786 0.7187
BFGS: 65 16:07:26 -88.694409 0.6466
BFGS: 66 16:07:27 -88.758270 0.4630
BFGS: 67 16:07:27 -88.799498 0.2573
BFGS: 68 16:07:28 -88.820886 0.1044
BFGS: 69 16:07:29 -88.825856 0.0988
BFGS: 70 16:07:29 -88.827574 0.1167
BFGS: 71 16:07:31 -88.829693 0.1269
BFGS: 72 16:07:31 -88.832974 0.1254
BFGS: 73 16:07:32 -88.836927 0.1118
BFGS: 74 16:07:33 -88.840578 0.1432
BFGS: 75 16:07:34 -88.843143 0.1196
BFGS: 76 16:07:35 -88.844788 0.0784
BFGS: 77 16:07:35 -88.845503 0.0641
BFGS: 78 16:07:35 -88.845733 0.0539
BFGS: 79 16:07:36 -88.845908 0.0450
BFGS: 80 16:07:36 -88.846192 0.0299
BFGS: 81 16:07:37 -88.846524 0.0215
BFGS: 82 16:07:37 -88.846717 0.0071
BFGS: 83 16:07:37 -88.846756 0.0017
BFGS: 84 16:07:38 -88.846759 0.0003
BFGS: 85 16:07:38 -88.846759 0.0000
BFGS: 86 16:07:39 -88.846759 0.0000
BFGS: 87 16:07:39 -88.846759 0.0000
BFGS: 88 16:07:41 -88.846759 0.0000
BFGS: 89 16:07:41 -88.846759 0.0000
Minimization converged after 89 steps.
Maximum force component: 3.2809342048984e-09 eV/Angstrom
Maximum stress component: 1.8083328158662787e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['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']
basis = [[3.58974995e-34 9.42526385e-34 2.50000000e-01]
[5.00000000e-01 5.00000000e-01 7.50000000e-01]
[0.00000000e+00 0.00000000e+00 7.50000000e-01]
[5.00000000e-01 5.00000000e-01 2.50000000e-01]
[1.97299105e-01 6.97299105e-01 0.00000000e+00]
[8.02700895e-01 3.02700895e-01 9.19067314e-34]
[3.02700895e-01 1.97299105e-01 0.00000000e+00]
[6.97299105e-01 8.02700895e-01 0.00000000e+00]
[8.02700895e-01 6.97299105e-01 5.00000000e-01]
[1.97299105e-01 3.02700895e-01 5.00000000e-01]
[6.97299105e-01 1.97299105e-01 5.00000000e-01]
[3.02700895e-01 8.02700895e-01 5.00000000e-01]
[4.34212513e-34 5.00000000e-01 2.50000000e-01]
[5.00000000e-01 9.42526385e-34 2.50000000e-01]
[5.00000000e-01 0.00000000e+00 7.50000000e-01]
[0.00000000e+00 5.00000000e-01 7.50000000e-01]
[5.28921026e-02 2.48401269e-01 3.06355771e-34]
[9.47107897e-01 7.51598731e-01 1.83813463e-33]
[7.51598731e-01 5.28921026e-02 0.00000000e+00]
[2.48401269e-01 9.47107897e-01 0.00000000e+00]
[9.47107897e-01 2.48401269e-01 5.00000000e-01]
[5.28921026e-02 7.51598731e-01 5.00000000e-01]
[2.48401269e-01 5.28921026e-02 5.00000000e-01]
[7.51598731e-01 9.47107897e-01 5.00000000e-01]
[5.52892103e-01 7.48401269e-01 5.00000000e-01]
[4.47107897e-01 2.51598731e-01 5.00000000e-01]
[2.51598731e-01 5.52892103e-01 5.00000000e-01]
[7.48401269e-01 4.47107897e-01 5.00000000e-01]
[4.47107897e-01 7.48401269e-01 1.22542309e-33]
[5.52892103e-01 2.51598731e-01 0.00000000e+00]
[7.48401269e-01 5.52892103e-01 0.00000000e+00]
[2.51598731e-01 4.47107897e-01 1.83813463e-33]]
cellpar = Cell([[9.808175003992927, 1.0239352866615417e-35, -5.856761646855044e-33], [-6.758677851949793e-36, 9.80817500399291, 1.959711061147469e-17], [1.1587976063935836e-31, 9.65373619323468e-18, 5.029263683111842]])
forces = [[ 9.14130129e-62 7.61545507e-48 3.96738950e-30]
[ 1.82825984e-61 6.04475454e-32 7.93477900e-30]
[-4.57065064e-61 -3.80772754e-47 -1.98369475e-29]
[-2.74239039e-61 -2.28463652e-47 -1.19021685e-29]
[-2.32226136e-09 -2.32226136e-09 -4.63996745e-27]
[ 2.32226136e-09 2.32226136e-09 4.63990546e-27]
[ 2.32226136e-09 -2.32226136e-09 -4.63990546e-27]
[-2.32226136e-09 2.32226136e-09 4.63996745e-27]
[ 2.32226136e-09 -2.32226136e-09 -4.63990546e-27]
[-2.32226136e-09 2.32226136e-09 4.63999845e-27]
[-2.32226136e-09 -2.32226136e-09 -4.63996745e-27]
[ 2.32226136e-09 2.32226136e-09 4.63990546e-27]
[ 2.85666707e-63 -1.51118864e-32 1.23980922e-31]
[-3.02237727e-32 4.53356591e-32 -9.29856914e-31]
[-9.99828787e-63 -1.51118864e-32 -4.33933227e-31]
[-3.02237727e-32 4.53356591e-32 -6.19904610e-31]
[-3.28093420e-09 2.01731503e-12 4.04617058e-30]
[ 3.28093420e-09 -2.01731503e-12 -4.03067296e-30]
[-2.01731503e-12 -3.28093420e-09 -6.55542489e-27]
[ 2.01731503e-12 3.28093420e-09 6.55543264e-27]
[ 3.28093420e-09 2.01731503e-12 4.03067296e-30]
[-3.28093420e-09 -2.01731503e-12 -4.06166820e-30]
[ 2.01731503e-12 -3.28093420e-09 -6.55543264e-27]
[-2.01731503e-12 3.28093420e-09 6.55543264e-27]
[-3.28093420e-09 2.01731503e-12 4.06166820e-30]
[ 3.28093420e-09 -2.01731503e-12 -4.03067296e-30]
[-2.01731503e-12 -3.28093420e-09 -6.55540164e-27]
[ 2.01731503e-12 3.28093420e-09 6.55543264e-27]
[ 3.28093420e-09 2.01731503e-12 4.03067296e-30]
[-3.28093420e-09 -2.01731503e-12 -4.06166820e-30]
[ 2.01731503e-12 -3.28093420e-09 -6.55543264e-27]
[-2.01731503e-12 3.28093420e-09 6.55543264e-27]]
stress = [ 1.10243000e-10 1.10243000e-10 1.80833282e-10 3.36515716e-27
-2.49877901e-34 -2.12433411e-51]
energy per atom = -2.776461206793251
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0