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 16:34:21      -15.259524        1.6601
BFGS:    1 16:34:21      -15.382886        1.4482
BFGS:    2 16:34:21      -15.592342        1.0929
BFGS:    3 16:34:21      -15.742457        0.7982
BFGS:    4 16:34:21      -15.845664        0.5527
BFGS:    5 16:34:21      -15.911612        0.3480
BFGS:    6 16:34:21      -15.948233        0.1800
BFGS:    7 16:34:21      -15.960182        0.1545
BFGS:    8 16:34:21      -15.964558        0.2015
BFGS:    9 16:34:21      -15.967097        0.2103
BFGS:   10 16:34:21      -15.978030        0.2137
BFGS:   11 16:34:21      -15.990227        0.1832
BFGS:   12 16:34:21      -16.002730        0.1525
BFGS:   13 16:34:21      -16.009692        0.0825
BFGS:   14 16:34:21      -16.010691        0.0468
BFGS:   15 16:34:21      -16.010844        0.0395
BFGS:   16 16:34:21      -16.010894        0.0377
BFGS:   17 16:34:21      -16.011295        0.0216
BFGS:   18 16:34:21      -16.011609        0.0104
BFGS:   19 16:34:21      -16.011811        0.0050
BFGS:   20 16:34:21      -16.011850        0.0022
BFGS:   21 16:34:21      -16.011852        0.0021
BFGS:   22 16:34:21      -16.011853        0.0019
BFGS:   23 16:34:21      -16.011853        0.0017
BFGS:   24 16:34:21      -16.011853        0.0016
BFGS:   25 16:34:21      -16.011854        0.0011
BFGS:   26 16:34:21      -16.011855        0.0004
BFGS:   27 16:34:21      -16.011855        0.0001
BFGS:   28 16:34:21      -16.011855        0.0000
BFGS:   29 16:34:21      -16.011855        0.0000
BFGS:   30 16:34:21      -16.011855        0.0000
BFGS:   31 16:34:21      -16.011855        0.0000
Minimization converged after 31 steps.
Maximum force component: 2.730291583691516e-10 eV/Angstrom
Maximum stress component: 2.6367374603510197e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ce', 'Ce', 'Ce', 'Ce']
basis =  [[1.35416949e-35 1.66666667e-01 2.50000000e-01]
 [1.14500497e-35 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, -2.9276433608721373e-36, 0.0], [1.2431028453142278e-35, 6.3112135153947415, 0.0], [0.0, 0.0, 5.94974958349359]])
forces =  [[ 5.37778230e-46  2.73029158e-10  7.33363257e-32]
 [-5.37778230e-46 -2.73029158e-10 -7.33363257e-32]
 [ 5.37778230e-46  2.73029158e-10 -7.33363257e-32]
 [-5.37778230e-46 -2.73029158e-10  7.33363257e-32]]
stress =  [ 2.63673746e-11 -2.17172844e-11  1.04832464e-11  0.00000000e+00
  0.00000000e+00  1.33997085e-34]
energy per atom =  -4.002962745574286
===============================================
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.