element(s):
['Al', 'Au']
AFLOW prototype label:
AB4_cP20_198_a_ab
Parameter names:
['a', 'x1', 'x2', 'x3', 'y3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.0081', '0.6867471', '0.066527384', '0.13602861', '0.19842063', '0.46440369']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Au', 'Au']
representative atom coordinates = [[0.6867471 0.6867471 0.6867471 ]
[0.06652738 0.06652738 0.06652738]
[0.13602861 0.19842063 0.46440369]]
spacegroup = 198
cell = [[7.0081, 0, 0], [0, 7.0081, 0], [0, 0, 7.0081]]
=========================================
Step Time Energy fmax
BFGS: 0 17:47:30 -298.025873 18.759849
BFGS: 1 17:47:31 -300.922845 18.768499
BFGS: 2 17:47:31 -303.821989 18.752263
BFGS: 3 17:47:31 -306.714685 18.716868
BFGS: 4 17:47:31 -309.579255 18.634240
BFGS: 5 17:47:32 -312.381377 18.505934
BFGS: 6 17:47:32 -315.154000 18.385837
BFGS: 7 17:47:32 -317.848072 18.206808
BFGS: 8 17:47:33 -320.456844 17.983440
BFGS: 9 17:47:33 -323.013905 17.764258
BFGS: 10 17:47:33 -325.502213 17.497655
BFGS: 11 17:47:33 -327.945304 17.213101
BFGS: 12 17:47:34 -330.329196 16.897876
BFGS: 13 17:47:34 -332.666991 16.566780
BFGS: 14 17:47:34 -334.955094 16.210883
BFGS: 15 17:47:34 -337.199066 15.834891
BFGS: 16 17:47:34 -339.399853 15.446861
BFGS: 17 17:47:34 -341.557083 15.044601
BFGS: 18 17:47:35 -343.671429 14.605679
BFGS: 19 17:47:35 -345.751535 14.146943
BFGS: 20 17:47:35 -347.794730 13.672944
BFGS: 21 17:47:35 -349.799060 13.169697
BFGS: 22 17:47:36 -351.771378 12.648388
BFGS: 23 17:47:36 -353.710810 12.102285
BFGS: 24 17:47:36 -355.621169 11.541210
BFGS: 25 17:47:37 -357.502830 10.952820
BFGS: 26 17:47:37 -359.362872 10.348574
BFGS: 27 17:47:37 -361.202746 9.721674
BFGS: 28 17:47:37 -363.028297 9.077081
BFGS: 29 17:47:37 -364.847130 8.419708
BFGS: 30 17:47:37 -366.667793 7.743142
BFGS: 31 17:47:37 -368.503246 7.057195
BFGS: 32 17:47:37 -370.371086 6.764399
BFGS: 33 17:47:37 -372.292466 6.398493
BFGS: 34 17:47:37 -374.287976 5.698203
BFGS: 35 17:47:37 -376.359137 4.450784
BFGS: 36 17:47:38 -378.366524 3.672902
BFGS: 37 17:47:38 -379.655001 2.754086
BFGS: 38 17:47:38 -379.892093 2.229026
BFGS: 39 17:47:38 -379.953585 1.530536
BFGS: 40 17:47:38 -379.969956 1.536935
BFGS: 41 17:47:38 -379.978333 1.632463
BFGS: 42 17:47:38 -379.981655 1.625264
BFGS: 43 17:47:38 -379.985271 1.584153
BFGS: 44 17:47:38 -379.988600 1.554331
BFGS: 45 17:47:38 -380.002595 1.428315
BFGS: 46 17:47:38 -380.029170 1.194331
BFGS: 47 17:47:38 -380.081939 1.146285
BFGS: 48 17:47:38 -380.142139 0.909348
BFGS: 49 17:47:38 -380.173749 0.349551
BFGS: 50 17:47:38 -380.179110 0.056909
BFGS: 51 17:47:38 -380.179429 0.008289
BFGS: 52 17:47:38 -380.179434 0.000560
BFGS: 53 17:47:38 -380.179434 0.000037
BFGS: 54 17:47:38 -380.179434 0.000004
BFGS: 55 17:47:38 -380.179434 0.000000
BFGS: 56 17:47:38 -380.179434 0.000000
BFGS: 57 17:47:39 -380.179434 0.000000
Minimization converged after 57 steps.
Maximum force component: 2.834181185408318e-09 eV/Angstrom
Maximum stress component: 5.19861668824759e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au']
basis = [[0.69156025 0.69156025 0.69156025]
[0.80843975 0.30843975 0.19156025]
[0.30843975 0.19156025 0.80843975]
[0.19156025 0.80843975 0.30843975]
[0.06204521 0.06204521 0.06204521]
[0.43795479 0.93795479 0.56204521]
[0.93795479 0.56204521 0.43795479]
[0.56204521 0.43795479 0.93795479]
[0.12751956 0.19838374 0.45324566]
[0.37248044 0.80161626 0.95324566]
[0.87248044 0.69838374 0.04675434]
[0.62751956 0.30161626 0.54675434]
[0.45324566 0.12751956 0.19838374]
[0.95324566 0.37248044 0.80161626]
[0.04675434 0.87248044 0.69838374]
[0.54675434 0.62751956 0.30161626]
[0.19838374 0.45324566 0.12751956]
[0.80161626 0.95324566 0.37248044]
[0.69838374 0.04675434 0.87248044]
[0.30161626 0.54675434 0.62751956]]
cellpar = Cell([6.323637281666539, 6.323637281666539, 6.323637281666539])
forces = [[-1.67584104e-09 -1.67584104e-09 -1.67584104e-09]
[ 1.67584104e-09 1.67584104e-09 -1.67584104e-09]
[ 1.67584104e-09 -1.67584104e-09 1.67584104e-09]
[-1.67584104e-09 1.67584104e-09 1.67584104e-09]
[-2.83418119e-09 -2.83418119e-09 -2.83418119e-09]
[ 2.83418119e-09 2.83418119e-09 -2.83418119e-09]
[ 2.83418119e-09 -2.83418119e-09 2.83418119e-09]
[-2.83418119e-09 2.83418119e-09 2.83418119e-09]
[-2.02899934e-09 2.40438329e-09 -2.05482059e-09]
[ 2.02899934e-09 -2.40438329e-09 -2.05482059e-09]
[ 2.02899934e-09 2.40438329e-09 2.05482059e-09]
[-2.02899934e-09 -2.40438329e-09 2.05482059e-09]
[-2.05482059e-09 -2.02899934e-09 2.40438329e-09]
[-2.05482059e-09 2.02899934e-09 -2.40438329e-09]
[ 2.05482059e-09 2.02899934e-09 2.40438329e-09]
[ 2.05482059e-09 -2.02899934e-09 -2.40438329e-09]
[ 2.40438329e-09 -2.05482059e-09 -2.02899934e-09]
[-2.40438329e-09 -2.05482059e-09 2.02899934e-09]
[ 2.40438329e-09 2.05482059e-09 2.02899934e-09]
[-2.40438329e-09 2.05482059e-09 -2.02899934e-09]]
stress = [5.19861669e-11 5.19861669e-11 5.19861669e-11 0.00000000e+00
0.00000000e+00 0.00000000e+00]
energy per atom = -19.008971685415403
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0