element(s):
['Cl', '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:
['3.49']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cl', 'Na']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  221
cell =  [[3.49, 0, 0], [0, 3.49, 0], [0, 0, 3.49]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:48:02       -3.912818        2.2844
BFGS:    1 14:48:02       -4.117421        1.9124
BFGS:    2 14:48:02       -4.364778        1.4109
BFGS:    3 14:48:02       -4.543726        1.0019
BFGS:    4 14:48:02       -4.669050        0.6969
BFGS:    5 14:48:02       -4.757073        0.5039
BFGS:    6 14:48:02       -4.823649        0.4029
BFGS:    7 14:48:02       -4.879542        0.3537
BFGS:    8 14:48:02       -4.929901        0.3240
BFGS:    9 14:48:02       -4.976543        0.3025
BFGS:   10 14:48:02       -5.020380        0.2850
BFGS:   11 14:48:02       -5.061675        0.2671
BFGS:   12 14:48:02       -5.099958        0.2436
BFGS:   13 14:48:02       -5.134349        0.2165
BFGS:   14 14:48:02       -5.165033        0.1946
BFGS:   15 14:48:02       -5.192833        0.1773
BFGS:   16 14:48:02       -5.218216        0.1617
BFGS:   17 14:48:02       -5.241207        0.1447
BFGS:   18 14:48:02       -5.261373        0.1234
BFGS:   19 14:48:02       -5.277864        0.0955
BFGS:   20 14:48:02       -5.289650        0.0606
BFGS:   21 14:48:02       -5.295673        0.0188
BFGS:   22 14:48:02       -5.296226        0.0022
BFGS:   23 14:48:02       -5.296235        0.0001
BFGS:   24 14:48:02       -5.296234        0.0000
BFGS:   25 14:48:02       -5.296234        0.0000
Minimization converged after 25 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.4865628719819083e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cl', 'Na']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[5.327029442365857, 2.9450032153044636e-32, -2.8238734994867365e-33], [2.910971962537023e-32, 5.327029442365857, -2.781599314332783e-17], [4.665601597735424e-33, -2.7815993143327854e-17, 5.327029442365857]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 3.48656287e-13  3.48656287e-13  3.48656287e-13 -8.10788721e-31
  2.89573627e-34 -2.50606484e-51]
energy per atom =  -2.6481170233358693
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0