element(s):
['Ca']
AFLOW prototype label:
A_oF4_69_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:
['5.6138', '0.95457622', '0.98761979']
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 =  69
cell =  [[5.3588, 0, 0], [0, 5.5443, 0], [0, 0, 5.6138]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:54:21      -13.523626        0.4567
BFGS:    1 16:54:21      -13.529900        0.3111
BFGS:    2 16:54:21      -13.533788        0.0926
BFGS:    3 16:54:21      -13.533964        0.0447
BFGS:    4 16:54:21      -13.534017        0.0478
BFGS:    5 16:54:21      -13.536147        0.1175
BFGS:    6 16:54:21      -13.537164        0.0996
BFGS:    7 16:54:21      -13.537704        0.0382
BFGS:    8 16:54:21      -13.537761        0.0065
BFGS:    9 16:54:21      -13.537762        0.0040
BFGS:   10 16:54:21      -13.537763        0.0045
BFGS:   11 16:54:21      -13.537765        0.0060
BFGS:   12 16:54:21      -13.537769        0.0072
BFGS:   13 16:54:21      -13.537776        0.0074
BFGS:   14 16:54:21      -13.537783        0.0051
BFGS:   15 16:54:21      -13.537786        0.0022
BFGS:   16 16:54:21      -13.537787        0.0004
BFGS:   17 16:54:21      -13.537787        0.0000
BFGS:   18 16:54:21      -13.537787        0.0000
BFGS:   19 16:54:21      -13.537787        0.0000
BFGS:   20 16:54:21      -13.537787        0.0000
Minimization converged after 20 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.1534145374705446e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca', 'Ca', 'Ca']
basis =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.  0.5]
 [0.5 0.5 0. ]]
cellpar =  Cell([[5.526318022312455, -2.1502008940608223e-36, 0.0], [5.099418434375311e-37, 5.526318022639148, 0.0], [0.0, 0.0, 5.526318020766568]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.95123046e-11 -1.69717371e-11 -3.15341454e-11  0.00000000e+00
  0.00000000e+00 -5.04497160e-35]
energy per atom =  -3.2739576607983167
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_oF4_69_a, while relaxed is A_cF4_225_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.