element(s):
['Si']
AFLOW prototype label:
A_cF4_225_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.868']
model name:
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[3.868, 0, 0], [0, 3.868, 0], [0, 0, 3.868]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 17:17:05      -11.040543       12.3847
BFGS:    1 17:17:05      -13.143348       14.0262
BFGS:    2 17:17:05      -15.061578       11.3515
BFGS:    3 17:17:05      -16.517184        7.9904
BFGS:    4 17:17:05      -17.439169        4.3437
BFGS:    5 17:17:05      -17.430361        2.5201
BFGS:    6 17:17:05      -17.546603        1.7347
BFGS:    7 17:17:05      -17.316127        4.9157
BFGS:    8 17:17:05      -17.596887        1.3156
BFGS:    9 17:17:05      -17.602594        1.3326
BFGS:   10 17:17:05      -17.606050        0.4776
BFGS:   11 17:17:05      -17.606775        0.0848
BFGS:   12 17:17:05      -17.606796        0.0097
BFGS:   13 17:17:05      -17.606796        0.0002
BFGS:   14 17:17:05      -17.606796        0.0000
BFGS:   15 17:17:05      -17.606796        0.0000
Minimization converged after 15 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 7.376904694358727e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si']
basis =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.  0.5]
 [0.5 0.5 0. ]]
cellpar =  Cell([[4.077760862104945, 1.1666732197414019e-32, -1.9186857231287493e-33], [4.472467650653125e-33, 4.077760862104945, 2.4888812973982207e-17], [1.4511178901486289e-32, 2.4888812973982204e-17, 4.077760862104945]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-7.37690469e-13 -7.37690469e-13 -7.37690469e-13  7.60270688e-31
  3.78357023e-34  1.55234269e-50]
energy per atom =  -4.33096428641481
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0