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 15:58:17      -14.453018        0.1250
BFGS:    1 15:58:17      -14.453543        0.1238
BFGS:    2 15:58:17      -14.466155        0.0907
BFGS:    3 15:58:17      -14.474724        0.0576
BFGS:    4 15:58:17      -14.479259        0.0245
BFGS:    5 15:58:17      -14.480060        0.0059
BFGS:    6 15:58:17      -14.480064        0.0057
BFGS:    7 15:58:17      -14.480104        0.0025
BFGS:    8 15:58:17      -14.480107        0.0024
BFGS:    9 15:58:17      -14.480107        0.0027
BFGS:   10 15:58:17      -14.480107        0.0028
BFGS:   11 15:58:17      -14.480109        0.0030
BFGS:   12 15:58:17      -14.480111        0.0029
BFGS:   13 15:58:17      -14.480115        0.0021
BFGS:   14 15:58:17      -14.480118        0.0009
BFGS:   15 15:58:17      -14.480120        0.0003
BFGS:   16 15:58:18      -14.480120        0.0000
BFGS:   17 15:58:18      -14.480120        0.0000
BFGS:   18 15:58:18      -14.480120        0.0000
BFGS:   19 15:58:18      -14.480120        0.0000
Minimization converged after 19 steps.
Maximum force component: 8.689376599640773e-10 eV/Angstrom
Maximum stress component: 2.0414059128452523e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li']
basis =  [[1.12131921e-32 2.73910037e-33 0.00000000e+00]
 [6.66666667e-01 3.33333333e-01 3.33333333e-01]
 [3.33333333e-01 6.66666667e-01 6.66666667e-01]
 [1.12690939e-16 4.75122481e-31 7.77777879e-01]
 [3.21900509e-17 1.64465474e-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([[3.115427058311948, -4.844829780456707e-18, -5.94151057479714e-17], [-1.5577135291559745, 2.6980389761355696, 5.990900825619359e-17], [-8.856756668531569e-16, 2.5491434389991645e-16, 22.89335771549847]])
forces =  [[ 1.44420106e-47 -4.15668602e-48 -3.73303827e-31]
 [ 2.66670856e-34  4.61887472e-34 -4.38950431e-31]
 [ 1.45557273e-47 -4.18941584e-48 -3.76243227e-31]
 [-3.36166040e-26  9.67549960e-27  8.68937660e-10]
 [ 3.36166083e-26 -9.67550699e-27 -8.68937660e-10]
 [-3.36166083e-26  9.67550699e-27  8.68937660e-10]
 [ 3.36166083e-26 -9.67550699e-27 -8.68937660e-10]
 [-3.36166090e-26  9.67550515e-27  8.68937660e-10]
 [ 3.36166104e-26 -9.67550699e-27 -8.68937660e-10]]
stress =  [ 2.04140591e-10  2.04140591e-10  1.26857421e-10  9.94715886e-26
 -1.68369563e-25  9.22945190e-26]
energy per atom =  -1.6089021795184388
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0