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 16:43:00       -5.375865         0.629813
BFGS:    1 16:43:00       -5.392920         0.633776
BFGS:    2 16:43:00       -5.489136         0.646331
BFGS:    3 16:43:00       -5.585930         0.641111
BFGS:    4 16:43:00       -5.680476         0.616034
BFGS:    5 16:43:00       -5.769658         0.569331
BFGS:    6 16:43:00       -5.859170         0.496283
BFGS:    7 16:43:00       -5.926880         0.402388
BFGS:    8 16:43:00       -5.978628         0.283320
BFGS:    9 16:43:00       -6.010583         0.138387
BFGS:   10 16:43:00       -6.019019         0.024625
BFGS:   11 16:43:00       -6.019268         0.001558
BFGS:   12 16:43:00       -6.019269         0.000016
BFGS:   13 16:43:00       -6.019269         0.000000
BFGS:   14 16:43:00       -6.019269         0.000000
Minimization converged after 14 steps.
Maximum force component: 4.3832002953611475e-32 eV/Angstrom
Maximum stress component: 5.270412602835552e-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, -1.8106386839834192e-33, 6.19151916548813e-34], [2.4595994453589082e-33, 3.556074550614471, -2.037466368522268e-17], [3.034379693424719e-35, -2.0374663685222684e-17, 3.556074550614471]])
forces =  [[-4.38320030e-32  3.65266691e-33 -2.09280933e-50]
 [-5.47900037e-33 -1.46106677e-32 -7.30533383e-33]
 [ 2.92213353e-32 -1.46106677e-32  2.92213353e-32]
 [ 9.86797850e-66  1.46106677e-32 -2.78515852e-32]]
stress =  [ 5.27041260e-15  5.27041260e-15  5.27041260e-15  1.43533762e-31
 -8.12264550e-34 -4.46452788e-50]
energy per atom =  -1.5048171760766615
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0