element(s):
['I']
AFLOW prototype label:
A_oI2_71_a
Parameter names:
['a', 'b/a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['8.7854', '0.43612129', '0.33737792']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['I']
representative atom coordinates = [[0 0 0]]
spacegroup = 71
cell = [[2.964, 0, 0], [0, 8.7854, 0], [0, 0, 3.8315]]
=========================================
Step Time Energy fmax
BFGS: 0 15:21:51 -5.068223 5.3013
BFGS: 1 15:21:51 -5.497553 4.5832
BFGS: 2 15:21:52 -5.950351 4.8415
BFGS: 3 15:21:52 -6.361674 5.6188
BFGS: 4 15:21:52 -6.722603 6.4940
BFGS: 5 15:21:52 -7.069024 7.4107
BFGS: 6 15:21:52 -7.415658 8.3869
BFGS: 7 15:21:52 -7.765543 11.3560
BFGS: 8 15:21:53 -8.116130 15.4178
BFGS: 9 15:21:53 -8.463510 19.9304
BFGS: 10 15:21:53 -8.803128 25.0583
BFGS: 11 15:21:53 -9.147240 30.7429
BFGS: 12 15:21:53 -9.441700 34.7512
BFGS: 13 15:21:54 -9.737890 37.8448
BFGS: 14 15:21:54 -10.033641 41.0610
BFGS: 15 15:21:54 -10.328855 44.3875
BFGS: 16 15:21:54 -10.619703 47.9266
BFGS: 17 15:21:54 -10.903878 51.5687
BFGS: 18 15:21:55 -11.182194 55.3620
BFGS: 19 15:21:55 -11.452710 59.1483
BFGS: 20 15:21:55 -11.727590 62.4816
BFGS: 21 15:21:55 -12.042944 64.3626
BFGS: 22 15:21:56 -12.540635 78.8178
BFGS: 23 15:21:56 -13.636506 101.3067
BFGS: 24 15:21:56 -15.727658 103.1392
BFGS: 25 15:21:56 -17.751118 103.5500
BFGS: 26 15:21:57 -20.006297 84.3709
BFGS: 27 15:21:57 -21.606990 72.5495
BFGS: 28 15:21:57 -23.122017 41.7183
BFGS: 29 15:21:58 -24.011006 33.1904
BFGS: 30 15:21:58 -24.683803 17.4169
BFGS: 31 15:21:58 -24.903462 10.2032
BFGS: 32 15:21:58 -25.044372 5.6446
BFGS: 33 15:21:59 -25.178186 5.1467
BFGS: 34 15:21:59 -25.388257 4.1458
BFGS: 35 15:21:59 -25.523839 3.2444
BFGS: 36 15:21:59 -25.575005 3.4335
BFGS: 37 15:22:00 -25.615334 1.9035
BFGS: 38 15:22:00 -25.628484 0.7147
BFGS: 39 15:22:00 -25.630360 0.0794
BFGS: 40 15:22:00 -25.630391 0.0064
BFGS: 41 15:22:01 -25.630391 0.0020
BFGS: 42 15:22:01 -25.630391 0.0001
BFGS: 43 15:22:01 -25.630391 0.0000
BFGS: 44 15:22:02 -25.630391 0.0000
Minimization converged after 44 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.82266995161822e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['I', 'I']
basis = [[0. 0. 0. ]
[0.5 0.5 0.5]]
cellpar = Cell([[2.7034319560165936, -1.3007922408877632e-16, 2.291727224183015e-16], [3.7167382205922676e-18, 3.8232301371440034, -1.4904691755221706e-16], [-4.999648849030184e-16, -6.451780737272222e-17, 2.703431956009608]])
forces = [[0. 0. 0.]
[0. 0. 0.]]
stress = [ 1.26589616e-11 -5.78286707e-12 -1.82266995e-11 -4.36241392e-27
5.71189807e-27 -2.35499432e-29]
energy per atom = -12.815195644694002
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_oI2_71_a, while relaxed is A_cF4_225_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.