element(s):
['Al', 'Li']
AFLOW prototype label:
AB_tI8_141_a_b
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.4801', '1.4304368']
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. 0. 0.5]]
spacegroup = 141
cell = [[4.4801, 0, 0], [0, 4.4801, 0], [0, 0, 6.4085]]
=========================================
Step Time Energy fmax
BFGS: 0 15:51:49 -71.016882 13.476507
BFGS: 1 15:51:49 -73.052396 13.713920
BFGS: 2 15:51:49 -75.121387 13.932139
BFGS: 3 15:51:49 -77.220612 14.127150
BFGS: 4 15:51:49 -79.346161 14.294392
BFGS: 5 15:51:49 -81.494018 14.439764
BFGS: 6 15:51:49 -83.657595 14.537640
BFGS: 7 15:51:49 -85.833630 14.605164
BFGS: 8 15:51:49 -88.013370 14.603796
BFGS: 9 15:51:49 -90.187439 14.577281
BFGS: 10 15:51:50 -92.343525 14.452328
BFGS: 11 15:51:50 -94.478377 14.269589
BFGS: 12 15:51:50 -96.571610 13.990653
BFGS: 13 15:51:50 -98.613373 13.599081
BFGS: 14 15:51:50 -100.583215 13.084261
BFGS: 15 15:51:51 -102.461586 12.438640
BFGS: 16 15:51:51 -104.226632 11.620101
BFGS: 17 15:51:51 -105.851850 10.627897
BFGS: 18 15:51:51 -107.310713 9.437938
BFGS: 19 15:51:51 -108.570789 8.030126
BFGS: 20 15:51:52 -109.598918 6.388572
BFGS: 21 15:51:52 -110.360756 4.486968
BFGS: 22 15:51:52 -110.822454 2.322720
BFGS: 23 15:51:52 -110.963036 0.589449
BFGS: 24 15:51:53 -110.966874 0.445971
BFGS: 25 15:51:53 -110.988827 0.741588
BFGS: 26 15:51:53 -111.014746 1.248414
BFGS: 27 15:51:53 -111.052405 1.648621
BFGS: 28 15:51:53 -111.149333 1.542912
BFGS: 29 15:51:53 -111.240717 2.207715
BFGS: 30 15:51:53 -111.346977 1.939895
BFGS: 31 15:51:53 -111.451758 1.593209
BFGS: 32 15:51:53 -111.570145 1.484767
BFGS: 33 15:51:53 -111.710546 1.572921
BFGS: 34 15:51:53 -111.871228 1.695438
BFGS: 35 15:51:53 -112.048779 1.850079
BFGS: 36 15:51:54 -112.239658 2.020812
BFGS: 37 15:51:54 -112.441465 2.179779
BFGS: 38 15:51:54 -112.652217 2.345657
BFGS: 39 15:51:54 -112.870544 2.457147
BFGS: 40 15:51:54 -113.094291 2.546842
BFGS: 41 15:51:54 -113.321361 2.611740
BFGS: 42 15:51:54 -113.549629 2.649848
BFGS: 43 15:51:54 -113.777308 2.658967
BFGS: 44 15:51:55 -114.002377 2.644397
BFGS: 45 15:51:55 -114.222497 2.633075
BFGS: 46 15:51:55 -114.435261 2.554120
BFGS: 47 15:51:55 -114.638548 2.452295
BFGS: 48 15:51:56 -114.829676 2.324394
BFGS: 49 15:51:56 -115.006089 2.168308
BFGS: 50 15:51:56 -115.165356 1.982460
BFGS: 51 15:51:57 -115.306459 1.763494
BFGS: 52 15:51:57 -115.428669 1.543544
BFGS: 53 15:51:58 -115.526572 1.267932
BFGS: 54 15:51:58 -115.599140 0.952120
BFGS: 55 15:51:58 -115.645405 0.594043
BFGS: 56 15:51:59 -115.665547 0.197394
BFGS: 57 15:51:59 -115.666669 0.067496
BFGS: 58 15:52:00 -115.666740 0.024906
BFGS: 59 15:52:00 -115.666752 0.000060
BFGS: 60 15:52:01 -115.666752 0.000002
BFGS: 61 15:52:01 -115.666752 0.000000
Minimization converged after 61 steps.
Maximum force component: 1.147367771300136e-29 eV/Angstrom
Maximum stress component: 5.502208271926511e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Li', 'Li', 'Li', 'Li']
basis = [[4.91541019e-32 2.05277049e-32 1.18140181e-32]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[0.00000000e+00 5.00000000e-01 2.50000000e-01]
[5.00000000e-01 1.89089094e-32 7.50000000e-01]
[6.10659040e-33 1.30561517e-32 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[0.00000000e+00 5.00000000e-01 7.50000000e-01]
[5.00000000e-01 4.20948339e-32 2.50000000e-01]]
cellpar = Cell([[3.4222622211085647, 1.3355124300833106e-36, -2.984118751570879e-38], [-8.375273924663475e-37, 3.4222622211085723, -7.899265995167335e-18], [-1.1034999448481516e-37, -2.5145466263481463e-17, 6.80815331235481]])
forces = [[ 1.34984444e-30 -4.04953331e-30 2.68534299e-30]
[ 5.39937775e-30 -1.14736777e-29 2.68534299e-30]
[-2.02476666e-30 5.06191664e-30 -1.34267150e-30]
[-1.34984444e-30 3.37461109e-30 -1.34267150e-30]
[ 6.74922218e-31 6.07429997e-30 8.39169685e-32]
[ 6.74922218e-31 1.68730555e-30 -3.89463883e-48]
[ 9.44891106e-30 -6.41176107e-30 1.47996275e-47]
[ 9.44891106e-30 -1.01238333e-30 2.33678330e-48]]
stress = [ 4.78429660e-10 4.78429660e-10 5.50220827e-10 -3.04015100e-26
2.64513507e-34 -1.46834493e-50]
energy per atom = -14.458343967204945
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0