element(s):
['Ce']
AFLOW prototype label:
A_oC4_63_c
Parameter names:
['a', 'b/a', 'c/a', 'y1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.2971', '1.8039186', '1.7323102', '0.12463338']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ce']
representative atom coordinates =  [[0.         0.12463338 0.25      ]]
spacegroup =  63
cell =  [[3.2971, 0, 0], [0, 5.9477, 0], [0, 0, 5.7116]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:44:44      -15.259524         1.660127
BFGS:    1 15:44:44      -15.382886         1.448236
BFGS:    2 15:44:44      -15.592342         1.092911
BFGS:    3 15:44:44      -15.742457         0.798216
BFGS:    4 15:44:44      -15.845664         0.552656
BFGS:    5 15:44:44      -15.911612         0.347965
BFGS:    6 15:44:44      -15.948233         0.180045
BFGS:    7 15:44:44      -15.960182         0.154514
BFGS:    8 15:44:44      -15.964558         0.201455
BFGS:    9 15:44:44      -15.967097         0.210281
BFGS:   10 15:44:44      -15.978030         0.213718
BFGS:   11 15:44:44      -15.990227         0.183205
BFGS:   12 15:44:44      -16.002730         0.152490
BFGS:   13 15:44:44      -16.009692         0.082492
BFGS:   14 15:44:44      -16.010691         0.046767
BFGS:   15 15:44:44      -16.010844         0.039507
BFGS:   16 15:44:44      -16.010894         0.037674
BFGS:   17 15:44:44      -16.011295         0.021643
BFGS:   18 15:44:44      -16.011609         0.010350
BFGS:   19 15:44:44      -16.011811         0.004956
BFGS:   20 15:44:44      -16.011850         0.002216
BFGS:   21 15:44:44      -16.011852         0.002085
BFGS:   22 15:44:44      -16.011853         0.001894
BFGS:   23 15:44:44      -16.011853         0.001687
BFGS:   24 15:44:44      -16.011853         0.001602
BFGS:   25 15:44:44      -16.011854         0.001096
BFGS:   26 15:44:44      -16.011855         0.000432
BFGS:   27 15:44:44      -16.011855         0.000117
BFGS:   28 15:44:44      -16.011855         0.000019
BFGS:   29 15:44:44      -16.011855         0.000001
BFGS:   30 15:44:44      -16.011855         0.000000
BFGS:   31 15:44:45      -16.011855         0.000000
Minimization converged after 31 steps.
Maximum force component: 2.730287305661175e-10 eV/Angstrom
Maximum stress component: 2.636739445502629e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ce', 'Ce', 'Ce', 'Ce']
basis =  [[3.30607786e-37 1.66666667e-01 2.50000000e-01]
 [0.00000000e+00 8.33333333e-01 7.50000000e-01]
 [5.00000000e-01 6.66666667e-01 2.50000000e-01]
 [5.00000000e-01 3.33333333e-01 7.50000000e-01]]
cellpar =  Cell([[3.6437808228838815, -1.228042197494012e-36, 0.0], [1.5421816291745492e-35, 6.3112135153947415, 0.0], [0.0, 0.0, 5.949749583493588]])
forces =  [[ 6.67161540e-46  2.73028731e-10 -7.33363257e-32]
 [-6.67161540e-46 -2.73028731e-10  7.33363257e-32]
 [ 6.67161540e-46  2.73028731e-10 -1.46672651e-31]
 [-6.67161540e-46 -2.73028731e-10  1.46672651e-31]]
stress =  [ 2.63673945e-11 -2.17173027e-11  1.04831507e-11  0.00000000e+00
  0.00000000e+00 -2.23632724e-46]
energy per atom =  -4.002962745574282
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_oC4_63_c, while relaxed is A_hP2_194_c. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.