element(s):
['Al', 'O']
AFLOW prototype label:
A2B_cF12_225_c_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.6889']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'O']
representative atom coordinates = [[0.25 0.25 0.25]
[0. 0. 0. ]]
spacegroup = 225
cell = [[5.6889, 0, 0], [0, 5.6889, 0], [0, 0, 5.6889]]
=========================================
Step Time Energy fmax
BFGS: 0 13:57:13 -100.626835 14.8076
BFGS: 1 13:57:13 -102.871724 15.1249
BFGS: 2 13:57:13 -105.164503 15.4461
BFGS: 3 13:57:13 -107.505745 15.7710
BFGS: 4 13:57:13 -109.895983 16.0993
BFGS: 5 13:57:13 -112.335699 16.4307
BFGS: 6 13:57:13 -114.825323 16.7647
BFGS: 7 13:57:13 -117.365220 17.1009
BFGS: 8 13:57:13 -119.955685 17.4389
BFGS: 9 13:57:13 -122.596936 17.7780
BFGS: 10 13:57:13 -125.289762 18.1617
BFGS: 11 13:57:13 -128.039592 18.5026
BFGS: 12 13:57:13 -130.840492 18.8425
BFGS: 13 13:57:13 -133.692267 19.1808
BFGS: 14 13:57:13 -136.594585 19.5163
BFGS: 15 13:57:13 -139.546961 19.8480
BFGS: 16 13:57:13 -142.548745 20.1748
BFGS: 17 13:57:13 -145.599101 20.4954
BFGS: 18 13:57:13 -148.696989 20.8083
BFGS: 19 13:57:13 -151.841142 21.1120
BFGS: 20 13:57:14 -155.030044 21.4047
BFGS: 21 13:57:14 -158.264635 21.7312
BFGS: 22 13:57:14 -161.544486 21.9975
BFGS: 23 13:57:14 -164.863014 22.2465
BFGS: 24 13:57:14 -168.222847 22.5627
BFGS: 25 13:57:14 -171.623263 22.7721
BFGS: 26 13:57:14 -175.053210 22.9559
BFGS: 27 13:57:15 -178.508599 23.1108
BFGS: 28 13:57:15 -181.984813 23.2330
BFGS: 29 13:57:15 -185.476652 23.3184
BFGS: 30 13:57:15 -188.978405 23.3788
BFGS: 31 13:57:16 -192.485741 23.3776
BFGS: 32 13:57:16 -195.989117 23.3250
BFGS: 33 13:57:16 -199.480396 23.2153
BFGS: 34 13:57:16 -202.950527 23.0419
BFGS: 35 13:57:16 -206.389451 22.7980
BFGS: 36 13:57:16 -209.786009 22.4757
BFGS: 37 13:57:17 -213.127838 22.0668
BFGS: 38 13:57:17 -216.401251 21.5619
BFGS: 39 13:57:17 -219.597308 21.0027
BFGS: 40 13:57:17 -222.694797 20.2767
BFGS: 41 13:57:17 -225.673867 19.4217
BFGS: 42 13:57:17 -228.515010 18.4367
BFGS: 43 13:57:18 -231.196064 17.2833
BFGS: 44 13:57:18 -233.691366 15.9573
BFGS: 45 13:57:18 -235.973756 14.4414
BFGS: 46 13:57:18 -238.020756 12.8226
BFGS: 47 13:57:18 -239.800871 10.8722
BFGS: 48 13:57:18 -241.269800 8.6695
BFGS: 49 13:57:18 -242.387862 6.1896
BFGS: 50 13:57:19 -243.113245 3.5523
BFGS: 51 13:57:19 -243.416970 0.4390
BFGS: 52 13:57:19 -243.421321 0.0287
BFGS: 53 13:57:19 -243.421340 0.0002
BFGS: 54 13:57:19 -243.421340 0.0000
BFGS: 55 13:57:19 -243.421340 0.0000
Minimization converged after 55 steps.
Maximum force component: 9.505965543504462e-29 eV/Angstrom
Maximum stress component: 3.838648263883605e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'O', 'O', 'O', 'O']
basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01]
[7.50000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 7.50000000e-01 7.50000000e-01]
[2.50000000e-01 2.50000000e-01 7.50000000e-01]
[7.50000000e-01 7.50000000e-01 7.50000000e-01]
[2.50000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 2.50000000e-01]
[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[6.11344711e-49 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 3.44156477e-34]]
cellpar = Cell([[4.476870437265251, 3.522865696053556e-32, -7.501770058551417e-33], [1.2355016956240164e-32, 4.476870437265251, -1.6780818427504398e-17], [6.135210658414028e-33, -1.6780818427504413e-17, 4.47687043726525]])
forces = [[ 3.82593040e-30 -3.94549073e-29 9.12337250e-29]
[-6.18034911e-30 -2.02332858e-31 6.41579099e-29]
[ 1.91296520e-29 -3.35504666e-29 -9.50596554e-29]
[-4.41453508e-30 -3.82593040e-30 -5.06200023e-29]
[ 5.00313976e-30 -2.20726754e-30 -6.35693052e-29]
[-1.20663959e-29 3.67877924e-29 -8.24046549e-29]
[-1.91296520e-29 2.54939401e-29 9.44710508e-29]
[ 3.82593040e-30 -1.37034527e-29 8.59362829e-29]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]]
stress = [-3.83864826e-14 -3.83864826e-14 -3.83864826e-14 -3.92978751e-31
3.27997200e-33 4.23967467e-50]
energy per atom = -20.285111663869063
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0