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 11:30:44       -1.067940         0.733633
BFGS:    1 11:30:44       -1.090914         0.724216
BFGS:    2 11:30:44       -1.186987         0.514493
BFGS:    3 11:30:44       -1.082071         3.039034
BFGS:    4 11:30:44       -1.197681         0.468680
BFGS:    5 11:30:44       -1.205437         0.435865
BFGS:    6 11:30:44       -0.965288         3.005681
BFGS:    7 11:30:44       -1.213551         0.425109
BFGS:    8 11:30:44       -1.220837         0.484208
BFGS:    9 11:30:44       -0.910459         3.012527
BFGS:   10 11:30:44       -1.229237         0.209246
BFGS:   11 11:30:44       -1.227899         0.697381
BFGS:   12 11:30:44       -1.229481         0.066991
BFGS:   13 11:30:44       -1.229503         0.018199
BFGS:   14 11:30:44       -1.229505         0.000875
BFGS:   15 11:30:44       -1.229505         0.000011
BFGS:   16 11:30:44       -1.229505         0.000000
Minimization converged after 16 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 5.131374779233189e-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, -8.87302831916207e-33, 2.2216215711665884e-33], [-7.044415142951392e-33, 2.805450286897779, 1.008816610836343e-17], [-4.376832612226337e-33, 1.0088166108363432e-17, 2.805450286897779]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 5.13137478e-10  5.13137478e-10  5.13137478e-10  2.51850103e-26
 -2.08811321e-33 -5.07523124e-50]
energy per atom =  -0.6147524888894265
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0