element(s):
['Si']
AFLOW prototype label:
A_oF16_69_gh
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si', 'Si']
representative atom coordinates =  [[0.         0.27623302 0.        ]
 [0.22815526 0.         0.        ]]
spacegroup =  69
cell =  [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:52:26      -66.386444       10.4365
BFGS:    1 16:52:26      -65.802680        6.3246
BFGS:    2 16:52:26      -68.231552       15.8167
BFGS:    3 16:52:26      -67.559578        8.7151
BFGS:    4 16:52:27      -68.601599        9.2614
BFGS:    5 16:52:27      -69.826854        8.3220
BFGS:    6 16:52:27      -70.937946       10.1273
BFGS:    7 16:52:27      -70.869055        8.9091
BFGS:    8 16:52:27      -71.590040        2.0512
BFGS:    9 16:52:27      -71.426017        9.0719
BFGS:   10 16:52:27      -71.629326        1.7415
BFGS:   11 16:52:27      -71.642592        0.9331
BFGS:   12 16:52:27      -71.677890        2.4178
BFGS:   13 16:52:27      -71.693119        2.0851
BFGS:   14 16:52:27      -71.730466        2.4757
BFGS:   15 16:52:27      -71.743587        0.5366
BFGS:   16 16:52:27      -71.748033        0.3345
BFGS:   17 16:52:27      -71.749443        0.4038
BFGS:   18 16:52:27      -71.752847        0.6046
BFGS:   19 16:52:27      -71.763164        0.6242
BFGS:   20 16:52:27      -71.770961        0.4103
BFGS:   21 16:52:27      -71.773743        0.0940
BFGS:   22 16:52:27      -71.773843        0.0606
BFGS:   23 16:52:27      -71.774178        0.2204
BFGS:   24 16:52:27      -71.774717        0.3485
BFGS:   25 16:52:27      -71.775199        0.3221
BFGS:   26 16:52:27      -71.775369        0.1132
BFGS:   27 16:52:27      -71.775391        0.0337
BFGS:   28 16:52:27      -71.775395        0.0152
BFGS:   29 16:52:27      -71.775395        0.0025
BFGS:   30 16:52:27      -71.775395        0.0004
BFGS:   31 16:52:27      -71.775395        0.0001
BFGS:   32 16:52:27      -71.775395        0.0000
BFGS:   33 16:52:27      -71.775395        0.0000
BFGS:   34 16:52:27      -71.775395        0.0000
Minimization converged after 34 steps.
Maximum force component: 3.1577887764171045e-09 eV/Angstrom
Maximum stress component: 1.2854971448758486e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[0.00000000e+00 2.87650812e-01 0.00000000e+00]
 [0.00000000e+00 7.12349188e-01 0.00000000e+00]
 [1.63797806e-35 7.87650812e-01 5.00000000e-01]
 [1.88079096e-37 2.12349188e-01 5.00000000e-01]
 [5.00000000e-01 2.87650812e-01 5.00000000e-01]
 [5.00000000e-01 7.12349188e-01 5.00000000e-01]
 [5.00000000e-01 7.87650812e-01 0.00000000e+00]
 [5.00000000e-01 2.12349188e-01 0.00000000e+00]
 [2.31297864e-01 1.00000000e+00 0.00000000e+00]
 [7.68702136e-01 1.00000000e+00 0.00000000e+00]
 [2.31297864e-01 5.00000000e-01 5.00000000e-01]
 [7.68702136e-01 5.00000000e-01 5.00000000e-01]
 [7.31297864e-01 1.00000000e+00 5.00000000e-01]
 [2.68702136e-01 1.00000000e+00 5.00000000e-01]
 [7.31297864e-01 5.00000000e-01 0.00000000e+00]
 [2.68702136e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[5.476265598452608, -6.216282347531522e-54, 1.0145053325777943e-35], [3.257241401268879e-55, 9.237482328603262, -5.833669391874775e-18], [5.6683271390714255e-36, -3.0813619055296835e-18, 4.895175353000304]])
forces =  [[ 4.56006039e-65  1.29322553e-09 -8.16699822e-28]
 [-5.40001480e-31 -1.29322553e-09  8.16699822e-28]
 [ 2.70000740e-31  1.29322553e-09 -8.16699822e-28]
 [-5.40001480e-31 -1.29322553e-09  8.16699822e-28]
 [ 4.56006039e-65  1.29322553e-09 -8.16699822e-28]
 [-5.40001480e-31 -1.29322553e-09  8.16699822e-28]
 [ 5.06251387e-31  1.29322553e-09 -8.16699822e-28]
 [-5.40001480e-31 -1.29322553e-09  8.16699822e-28]
 [-3.15778878e-09  1.89903589e-50 -3.01688473e-32]
 [ 3.15778878e-09 -1.89903589e-50  3.01688473e-32]
 [-3.15778878e-09  1.89903589e-50 -3.01688473e-32]
 [ 3.15778878e-09 -1.89903589e-50  3.01688473e-32]
 [-3.15778878e-09  2.37379487e-50 -3.77110592e-32]
 [ 3.15778878e-09 -9.49517946e-51  1.50844237e-32]
 [-3.15778878e-09  1.89903589e-50 -3.01688473e-32]
 [ 3.15778878e-09 -9.49517946e-51  1.50844237e-32]]
stress =  [-1.99729636e-11  9.08289077e-11  1.28549714e-10  8.10651206e-90
 -2.29899331e-34  9.81721239e-66]
energy per atom =  -4.415227494669065
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0