element(s):
['Li']
AFLOW prototype label:
A_hP2_194_c
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:
['3.0565', '1.639326']
model name:
Sim_LAMMPS_ReaxFF_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Li']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[3.0565, 0, 0], [-1.52825, 2.6470066466671, 0], [0, 0, 5.0106]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:58:53       -3.211823        0.1164
BFGS:    1 14:58:53       -3.212336        0.1113
BFGS:    2 14:58:53       -3.217806        0.0031
BFGS:    3 14:58:53       -3.217806        0.0031
BFGS:    4 14:58:53       -3.217809        0.0006
BFGS:    5 14:58:53       -3.217809        0.0001
BFGS:    6 14:58:53       -3.217809        0.0000
BFGS:    7 14:58:53       -3.217809        0.0000
BFGS:    8 14:58:53       -3.217809        0.0000
Minimization converged after 8 steps.
Maximum force component: 4.8000912139871225e-33 eV/Angstrom
Maximum stress component: 9.921710770202476e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Li', 'Li']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]]
cellpar =  Cell([[3.115437316383246, -1.3675229593553503e-17, 1.416302279073336e-38], [-1.557718658191623, 2.69804785988591, 2.2648626938951607e-38], [-2.0118871512296048e-39, -3.025827613985012e-36, 5.087399942245089]])
forces =  [[-4.80009121e-33  2.77133395e-33  8.71609553e-72]
 [ 4.80009121e-33 -2.77133395e-33 -8.71609553e-72]]
stress =  [-2.49530303e-11 -2.49530303e-11 -9.92171077e-11  1.49666182e-33
 -5.18458862e-34 -6.88911266e-27]
energy per atom =  -1.6089044262984638
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0