element(s):
['H', 'Na']
AFLOW prototype label:
AB_cP2_221_a_b
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.9409']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['H', 'Na']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  221
cell =  [[2.9409, 0, 0], [0, 2.9409, 0], [0, 0, 2.9409]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 11:18:04       -1.067940        0.7336
BFGS:    1 11:18:04       -1.090914        0.7242
BFGS:    2 11:18:04       -1.186987        0.5145
BFGS:    3 11:18:04       -1.082071        3.0390
BFGS:    4 11:18:04       -1.197681        0.4687
BFGS:    5 11:18:04       -1.205437        0.4359
BFGS:    6 11:18:04       -0.965288        3.0057
BFGS:    7 11:18:04       -1.213551        0.4251
BFGS:    8 11:18:04       -1.220837        0.4842
BFGS:    9 11:18:04       -0.910459        3.0125
BFGS:   10 11:18:04       -1.229237        0.2092
BFGS:   11 11:18:04       -1.227899        0.6974
BFGS:   12 11:18:04       -1.229481        0.0670
BFGS:   13 11:18:04       -1.229503        0.0182
BFGS:   14 11:18:04       -1.229505        0.0009
BFGS:   15 11:18:04       -1.229505        0.0000
BFGS:   16 11:18:04       -1.229505        0.0000
Minimization converged after 16 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 5.13139995993388e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['H', 'Na']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.805450286897779, -2.331093494834118e-33, 7.906314370301843e-34], [-2.8294003165641615e-33, 2.805450286897779, -2.0885225288174397e-18], [-6.528472002472333e-34, -2.088522528817438e-18, 2.805450286897779]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 5.13139996e-10  5.13139996e-10  5.13139996e-10 -2.59656584e-28
 -1.30507076e-33 -6.31850971e-51]
energy per atom =  -0.6147524888894432
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0