element(s):
['Li']
AFLOW prototype label:
A_hR3_166_ac
Parameter names:
['a', 'c/a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0652442', '7.313745', '0.77781729']
model name:
Sim_LAMMPS_ReaxFF_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Li', 'Li']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.         0.         0.77781729]]
spacegroup =  166
cell =  [[3.0652, 0, 0], [-1.5326, 2.6545410676801, 0], [0, 0, 22.4184]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:07:10      -14.453018         0.124980
BFGS:    1 16:07:11      -14.453543         0.123799
BFGS:    2 16:07:11      -14.466155         0.090685
BFGS:    3 16:07:11      -14.474724         0.057558
BFGS:    4 16:07:11      -14.479259         0.024528
BFGS:    5 16:07:12      -14.480060         0.005924
BFGS:    6 16:07:12      -14.480064         0.005701
BFGS:    7 16:07:12      -14.480104         0.002504
BFGS:    8 16:07:12      -14.480107         0.002428
BFGS:    9 16:07:12      -14.480107         0.002711
BFGS:   10 16:07:13      -14.480107         0.002824
BFGS:   11 16:07:13      -14.480109         0.002985
BFGS:   12 16:07:13      -14.480111         0.002868
BFGS:   13 16:07:13      -14.480115         0.002111
BFGS:   14 16:07:13      -14.480118         0.000886
BFGS:   15 16:07:14      -14.480120         0.000261
BFGS:   16 16:07:14      -14.480120         0.000041
BFGS:   17 16:07:14      -14.480120         0.000005
BFGS:   18 16:07:14      -14.480120         0.000000
BFGS:   19 16:07:15      -14.480120         0.000000
Minimization converged after 19 steps.
Maximum force component: 8.689363533857584e-10 eV/Angstrom
Maximum stress component: 2.041405242565713e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li']
basis =  [[0.00000000e+00 2.73910037e-33 2.73910037e-32]
 [6.66666667e-01 3.33333333e-01 3.33333333e-01]
 [3.33333333e-01 6.66666667e-01 6.66666667e-01]
 [1.12690939e-16 5.02533393e-31 7.77777879e-01]
 [3.21900509e-17 1.55328503e-31 2.22222121e-01]
 [6.66666667e-01 3.33333333e-01 1.11111212e-01]
 [6.66666667e-01 3.33333333e-01 5.55555454e-01]
 [3.33333333e-01 6.66666667e-01 4.44444546e-01]
 [3.33333333e-01 6.66666667e-01 8.88888788e-01]]
cellpar =  Cell([[3.1154270583119463, -5.6275823034496764e-18, -5.9415105747969e-17], [-1.5577135291559736, 2.69803897613557, 5.990900825619142e-17], [-8.856756668531392e-16, 2.5491434389990733e-16, 22.893357715498475]])
forces =  [[ 1.03103068e-47 -2.96750288e-48 -2.66505619e-31]
 [-1.60002514e-33  9.23774943e-34 -5.01657636e-31]
 [ 9.70381817e-48 -2.79294389e-48 -2.50828818e-31]
 [-3.36165594e-26  9.67548783e-27  8.68936353e-10]
 [ 3.36165567e-26 -9.67549060e-27 -8.68936353e-10]
 [-3.36165588e-26  9.67548690e-27  8.68936353e-10]
 [ 3.36165551e-26 -9.67548783e-27 -8.68936353e-10]
 [-3.36165588e-26  9.67548321e-27  8.68936353e-10]
 [ 3.36165546e-26 -9.67548690e-27 -8.68936353e-10]]
stress =  [ 2.04140524e-10  2.04140524e-10  1.26857402e-10  9.94715739e-26
 -1.68369539e-25  5.11337460e-25]
energy per atom =  -1.6089021795184386
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0