element(s):
['Na']
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:
['3.669', '1.6326519']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Na']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[3.669, 0, 0], [-1.8345, 3.1774472064851, 0], [0, 0, 5.9902]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:01:57        0.594967        1.0998
BFGS:    1 15:01:57        0.544913        1.0289
BFGS:    2 15:01:57        0.406248        0.8296
BFGS:    3 15:01:57        0.294746        0.6648
BFGS:    4 15:01:57        0.205673        0.5289
BFGS:    5 15:01:57        0.135076        0.4172
BFGS:    6 15:01:57        0.079659        0.3255
BFGS:    7 15:01:57        0.036671        0.2507
BFGS:    8 15:01:57        0.003822        0.1898
BFGS:    9 15:01:57       -0.020795        0.1405
BFGS:   10 15:01:57       -0.038764        0.1008
BFGS:   11 15:01:57       -0.051398        0.0691
BFGS:   12 15:01:57       -0.059785        0.0439
BFGS:   13 15:01:57       -0.064820        0.0242
BFGS:   14 15:01:57       -0.067242        0.0089
BFGS:   15 15:01:57       -0.067691        0.0018
BFGS:   16 15:01:57       -0.067711        0.0002
BFGS:   17 15:01:57       -0.067711        0.0001
BFGS:   18 15:01:57       -0.067711        0.0002
BFGS:   19 15:01:57       -0.067711        0.0002
BFGS:   20 15:01:57       -0.067711        0.0002
BFGS:   21 15:01:57       -0.067711        0.0002
BFGS:   22 15:01:57       -0.067711        0.0002
BFGS:   23 15:01:57       -0.067711        0.0001
BFGS:   24 15:01:57       -0.067711        0.0001
BFGS:   25 15:01:57       -0.067711        0.0000
BFGS:   26 15:01:57       -0.067711        0.0000
BFGS:   27 15:01:57       -0.067711        0.0000
BFGS:   28 15:01:57       -0.067711        0.0000
BFGS:   29 15:01:57       -0.067711        0.0000
Minimization converged after 29 steps.
Maximum force component: 1.0335090019067766e-34 eV/Angstrom
Maximum stress component: 7.375158637386227e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Na', 'Na']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]]
cellpar =  Cell([[4.9571622452809585, 7.343587813144894e-18, -3.112015826932379e-36], [-2.4785811226404793, 4.293028435094417, -7.947477473708261e-36], [3.0018940846160533e-36, 1.1881658146361335e-35, 8.0899546452234]])
forces =  [[-5.96696700e-35  1.03350900e-34 -1.91328561e-70]
 [ 5.96696700e-35 -1.03350900e-34  1.91328561e-70]]
stress =  [-7.37515864e-12 -7.37515864e-12 -4.75953721e-12  2.10135481e-47
  6.92560023e-48  1.13538815e-27]
energy per atom =  -0.03385558038156222
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0