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 15:39:16      -11.040543        12.384738
BFGS:    1 15:39:16      -13.143348        14.026238
BFGS:    2 15:39:16      -15.061578        11.351542
BFGS:    3 15:39:16      -16.517184         7.990441
BFGS:    4 15:39:16      -17.439169         4.343735
BFGS:    5 15:39:16      -17.430361         2.520078
BFGS:    6 15:39:16      -17.546603         1.734698
BFGS:    7 15:39:16      -17.316127         4.915700
BFGS:    8 15:39:16      -17.596887         1.315591
BFGS:    9 15:39:16      -17.602594         1.332609
BFGS:   10 15:39:16      -17.606050         0.477626
BFGS:   11 15:39:16      -17.606775         0.084835
BFGS:   12 15:39:16      -17.606796         0.009748
BFGS:   13 15:39:16      -17.606796         0.000153
BFGS:   14 15:39:16      -17.606796         0.000000
BFGS:   15 15:39:16      -17.606796         0.000000
Minimization converged after 15 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.4728743696579893e-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([[4.077760862104951, 7.677678927650832e-33, 8.001553405628431e-33], [-3.8979470305675764e-33, 4.077760862104951, 1.8415315531001123e-17], [2.555395006714974e-34, 1.8415315531001095e-17, 4.077760862104951]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.47287437e-13 -2.47287437e-13 -2.47287437e-13 -4.44227764e-29
  9.88361204e-34  2.94778316e-49]
energy per atom =  -4.330964286414815
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0