element(s):
['Na']
AFLOW prototype label:
A_cI2_229_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.1144']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Na']
representative atom coordinates =  [[0 0 0]]
spacegroup =  229
cell =  [[4.1144, 0, 0], [0, 4.1144, 0], [0, 0, 4.1144]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:02:12        0.605137         1.105227
BFGS:    1 16:02:12        0.554493         1.033853
BFGS:    2 16:02:12        0.414875         0.834036
BFGS:    3 16:02:12        0.302550         0.668911
BFGS:    4 16:02:12        0.212756         0.532740
BFGS:    5 16:02:12        0.141521         0.420731
BFGS:    6 16:02:12        0.085530         0.328870
BFGS:    7 16:02:12        0.042022         0.253791
BFGS:    8 16:02:12        0.008695         0.192675
BFGS:    9 16:02:12       -0.016360         0.143164
BFGS:   10 16:02:12       -0.034735         0.103285
BFGS:   11 16:02:12       -0.047744         0.071382
BFGS:   12 16:02:12       -0.056479         0.046071
BFGS:   13 16:02:12       -0.061837         0.026189
BFGS:   14 16:02:12       -0.064558         0.010767
BFGS:   15 16:02:12       -0.065223         0.002205
BFGS:   16 16:02:12       -0.065256         0.000258
BFGS:   17 16:02:12       -0.065256         0.000007
BFGS:   18 16:02:12       -0.065256         0.000000
BFGS:   19 16:02:12       -0.065256         0.000000
Minimization converged after 19 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.2047834171280534e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Na', 'Na']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[5.576890353572755, -9.608457087931621e-33, -7.502158117200972e-33], [-1.3829564081099183e-32, 5.576890353572755, -4.419703586686301e-17], [8.578674646262067e-33, -4.4197035866863046e-17, 5.576890353572755]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.20478342e-14 -4.20478342e-14 -4.20478342e-14  5.78383387e-32
 -7.17604346e-37  9.99639164e-54]
energy per atom =  -0.03262814310867422
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0