element(s):
['Ca']
AFLOW prototype label:
A_oC2_65_a
Parameter names:
['a', 'b/a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.7599', '1.719966', '0.92776404']
model name:
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca']
representative atom coordinates =  [[0 0 0]]
spacegroup =  65
cell =  [[3.7599, 0, 0], [0, 6.4669, 0], [0, 0, 3.4883]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 09:39:50       -6.563016         0.435966
BFGS:    1 09:39:50       -6.567964         0.457309
BFGS:    2 09:39:50       -6.588948         0.378154
BFGS:    3 09:39:50       -6.594355         0.226089
BFGS:    4 09:39:50       -6.596448         0.086003
BFGS:    5 09:39:50       -6.596616         0.012045
BFGS:    6 09:39:50       -6.596618         0.007901
BFGS:    7 09:39:50       -6.596625         0.014496
BFGS:    8 09:39:50       -6.596632         0.015324
BFGS:    9 09:39:50       -6.596637         0.008850
BFGS:   10 09:39:50       -6.596639         0.002603
BFGS:   11 09:39:50       -6.596639         0.000282
BFGS:   12 09:39:50       -6.596639         0.000015
BFGS:   13 09:39:50       -6.596639         0.000001
BFGS:   14 09:39:50       -6.596639         0.000000
BFGS:   15 09:39:50       -6.596639         0.000000
Minimization converged after 15 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 9.348975922686058e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0. ]]
cellpar =  Cell([[3.6728742502827307, -9.037933736552322e-37, 0.0], [9.049071323644812e-36, 6.361604810643709, 0.0], [0.0, 0.0, 3.6795172111101566]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-5.10763675e-11 -6.43400136e-11 -9.34897592e-11  0.00000000e+00
  0.00000000e+00 -2.01907924e-46]
energy per atom =  -3.187830419783767
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_oC2_65_a, while relaxed is A_hP1_191_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.