element(s):
['Li']
AFLOW prototype label:
A_cP4_213_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.0068']
model name:
Sim_LAMMPS_ReaxFF_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Li']
representative atom coordinates =  [[0.375 0.375 0.375]]
spacegroup =  213
cell =  [[4.0068, 0, 0], [0, 4.0068, 0], [0, 0, 4.0068]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:23:33       -5.375865        0.6298
BFGS:    1 14:23:33       -5.392920        0.6338
BFGS:    2 14:23:33       -5.489136        0.6463
BFGS:    3 14:23:33       -5.585930        0.6411
BFGS:    4 14:23:33       -5.680476        0.6160
BFGS:    5 14:23:33       -5.769658        0.5693
BFGS:    6 14:23:33       -5.859170        0.4963
BFGS:    7 14:23:33       -5.926880        0.4024
BFGS:    8 14:23:33       -5.978628        0.2833
BFGS:    9 14:23:33       -6.010583        0.1384
BFGS:   10 14:23:33       -6.019019        0.0246
BFGS:   11 14:23:34       -6.019268        0.0016
BFGS:   12 14:23:34       -6.019269        0.0000
BFGS:   13 14:23:34       -6.019269        0.0000
BFGS:   14 14:23:34       -6.019269        0.0000
Minimization converged after 14 steps.
Maximum force component: 1.497593434248392e-31 eV/Angstrom
Maximum stress component: 5.419215291438594e-15 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Li', 'Li', 'Li', 'Li']
basis =  [[0.375 0.375 0.375]
 [0.125 0.625 0.875]
 [0.625 0.875 0.125]
 [0.875 0.125 0.625]]
cellpar =  Cell([[3.556074550614471, -1.2094408816282586e-33, -3.8983595682067026e-34], [-2.5394770335347535e-33, 3.556074550614471, -8.498371868481326e-18], [3.6803671218127847e-34, -8.498371868481325e-18, 3.556074550614471]])
forces =  [[ 2.19160015e-32  5.84426706e-32  4.38320030e-32]
 [-8.76640059e-32  1.49759343e-31 -1.46106677e-32]
 [ 2.92213353e-32 -9.93833988e-66 -3.20339944e-66]
 [ 2.19160015e-32  1.46106677e-32  1.46106677e-31]]
stress =  [ 5.41921529e-15  5.41921529e-15  5.41921529e-15 -3.33463457e-34
  9.74717460e-34 -1.06888186e-51]
energy per atom =  -1.5048171760766622
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0