element(s):
['Al', 'Li']
AFLOW prototype label:
AB_cF16_227_a_b
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.365']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Li']
representative atom coordinates = [[0. 0. 0. ]
[0.5 0.5 0.5]]
spacegroup = 227
cell = [[6.365, 0, 0], [0, 6.365, 0], [0, 0, 6.365]]
=========================================
Step Time Energy fmax
BFGS: 0 20:03:04 -141.519203 13.442425
BFGS: 1 20:03:04 -143.544737 13.564021
BFGS: 2 20:03:05 -145.588197 13.681354
BFGS: 3 20:03:05 -147.648908 13.793970
BFGS: 4 20:03:06 -149.726128 13.901386
BFGS: 5 20:03:06 -151.819038 14.003085
BFGS: 6 20:03:07 -153.926740 14.098516
BFGS: 7 20:03:07 -156.048250 14.187091
BFGS: 8 20:03:08 -158.182493 14.268184
BFGS: 9 20:03:08 -160.328297 14.341126
BFGS: 10 20:03:09 -162.484584 14.417923
BFGS: 11 20:03:09 -164.651504 14.472673
BFGS: 12 20:03:09 -166.825865 14.517001
BFGS: 13 20:03:09 -169.006040 14.550047
BFGS: 14 20:03:09 -171.191708 14.587621
BFGS: 15 20:03:10 -173.380627 14.595679
BFGS: 16 20:03:10 -175.569702 14.589531
BFGS: 17 20:03:10 -177.756721 14.568071
BFGS: 18 20:03:10 -179.939299 14.530120
BFGS: 19 20:03:10 -182.118811 14.516880
BFGS: 20 20:03:11 -184.291057 14.443103
BFGS: 21 20:03:11 -186.450719 14.348851
BFGS: 22 20:03:12 -188.594613 14.232612
BFGS: 23 20:03:12 -190.722559 14.146333
BFGS: 24 20:03:12 -192.832546 13.982468
BFGS: 25 20:03:13 -194.915945 13.791505
BFGS: 26 20:03:13 -196.968546 13.571507
BFGS: 27 20:03:14 -198.986590 13.355060
BFGS: 28 20:03:14 -200.969013 13.071508
BFGS: 29 20:03:15 -202.906263 12.752349
BFGS: 30 20:03:15 -204.792965 12.408685
BFGS: 31 20:03:15 -206.624970 12.011027
BFGS: 32 20:03:16 -208.394096 11.569825
BFGS: 33 20:03:16 -210.093591 11.082083
BFGS: 34 20:03:16 -211.716235 10.544613
BFGS: 35 20:03:17 -213.254319 9.954021
BFGS: 36 20:03:17 -214.699605 9.306697
BFGS: 37 20:03:17 -216.043299 8.598795
BFGS: 38 20:03:17 -217.276011 7.826225
BFGS: 39 20:03:18 -218.387716 6.984629
BFGS: 40 20:03:18 -219.367717 6.069370
BFGS: 41 20:03:19 -220.205421 5.082681
BFGS: 42 20:03:19 -220.888090 4.005149
BFGS: 43 20:03:19 -221.402493 2.838168
BFGS: 44 20:03:19 -221.734771 1.575779
BFGS: 45 20:03:19 -221.870140 0.211634
BFGS: 46 20:03:20 -221.872496 0.009547
BFGS: 47 20:03:20 -221.872501 0.000054
BFGS: 48 20:03:20 -221.872501 0.000000
BFGS: 49 20:03:20 -221.872501 0.000000
Minimization converged after 49 steps.
Maximum force component: 2.852656607426343e-30 eV/Angstrom
Maximum stress component: 2.644626058883331e-15 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li']
basis = [[1.99258121e-34 0.00000000e+00 0.00000000e+00]
[0.00000000e+00 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 1.35277366e-32 5.00000000e-01]
[7.50000000e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 2.50000000e-01 2.50000000e-01]
[2.50000000e-01 7.50000000e-01 7.50000000e-01]
[7.50000000e-01 7.50000000e-01 2.50000000e-01]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 7.53418453e-34 0.00000000e+00]
[1.32370879e-33 2.25462277e-33 5.00000000e-01]
[0.00000000e+00 5.00000000e-01 0.00000000e+00]
[2.50000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 7.50000000e-01 7.50000000e-01]
[7.50000000e-01 2.50000000e-01 2.50000000e-01]
[2.50000000e-01 2.50000000e-01 7.50000000e-01]]
cellpar = Cell([[5.46696848224105, 6.633248539872666e-33, -2.755689459462543e-33], [6.238252887140235e-33, 5.46696848224105, -7.362430052958759e-17], [-3.777559258292683e-33, -7.362430052958754e-17, 5.46696848224105]])
forces = [[-3.59389809e-31 -1.61725414e-30 -5.84008439e-31]
[-8.98474522e-31 -2.20126258e-30 -8.98474522e-31]
[ 5.39084713e-31 1.66217787e-30 -2.24618631e-31]
[-3.59389809e-31 7.18779618e-31 -3.59389809e-31]
[ 3.59389809e-31 -1.43755924e-30 -6.80173291e-31]
[-1.21294060e-30 2.60557611e-30 -3.59389809e-31]
[ 6.68240426e-31 8.98474522e-31 -5.96643237e-31]
[-1.79694904e-30 3.81851672e-31 -2.69542357e-31]
[-1.61725414e-30 2.69542357e-31 -3.59389809e-31]
[ 7.18779618e-31 -1.43755924e-30 3.36927946e-31]
[-6.28932165e-31 -2.33603376e-30 -8.98474522e-32]
[ 2.69542357e-31 -2.85265661e-30 2.02156767e-31]
[ 7.86165207e-31 1.29857646e-30 4.49237261e-31]
[ 4.49237261e-31 1.29541776e-30 2.10579966e-31]
[ 1.43755924e-30 -7.18779618e-31 3.59389809e-31]
[-8.31088933e-31 8.98474522e-32 9.64982695e-31]]
stress = [-2.64462606e-15 -2.64462606e-15 -2.64462606e-15 -1.06950739e-31
-2.31652260e-63 3.00760010e-64]
energy per atom = -13.867031324177095
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0