element(s):
['Ca']
AFLOW prototype label:
A_tI2_139_a
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['4.5185', '0.90056435']
Parameter values for parameter set 1:
['3.8933', '1.4073408']
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 =  139
cell =  [[4.5185, 0, 0], [0, 4.5185, 0], [0, 0, 4.0692]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 17:06:40       -6.730910        0.4203
BFGS:    1 17:06:40       -6.735450        0.0911
BFGS:    2 17:06:40       -6.735610        0.0394
BFGS:    3 17:06:40       -6.735627        0.0299
BFGS:    4 17:06:40       -6.735739        0.0453
BFGS:    5 17:06:40       -6.735946        0.0852
BFGS:    6 17:06:40       -6.736312        0.1266
BFGS:    7 17:06:40       -6.736665        0.1209
BFGS:    8 17:06:40       -6.737039        0.0530
BFGS:    9 17:06:40       -6.737093        0.0030
BFGS:   10 17:06:40       -6.737093        0.0000
BFGS:   11 17:06:40       -6.737093        0.0000
BFGS:   12 17:06:40       -6.737093        0.0000
Minimization converged after 12 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.2571938207669147e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[4.610610997866692, -2.702950557839058e-35, -1.8471834882878982e-32], [-1.1042800724675658e-35, 4.610610997866693, 1.232548300080764e-17], [1.2055384237680414e-32, 1.1133846738864838e-17, 3.9602205110511406]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.25719382e-12 -1.25719382e-12  5.22324368e-13 -1.84801133e-28
  2.37325909e-35 -1.05724631e-50]
energy per atom =  -3.2580576078054144
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca']
representative atom coordinates =  [[0 0 0]]
spacegroup =  139
cell =  [[3.8933, 0, 0], [0, 3.8933, 0], [0, 0, 5.4792]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 17:06:41       -6.759464        0.5499
BFGS:    1 17:06:41       -6.768110        0.1778
BFGS:    2 17:06:41       -6.768815        0.0501
BFGS:    3 17:06:41       -6.768867        0.0081
BFGS:    4 17:06:41       -6.768868        0.0057
BFGS:    5 17:06:41       -6.768871        0.0081
BFGS:    6 17:06:41       -6.768876        0.0131
BFGS:    7 17:06:41       -6.768885        0.0152
BFGS:    8 17:06:41       -6.768891        0.0098
BFGS:    9 17:06:41       -6.768893        0.0030
BFGS:   10 17:06:41       -6.768894        0.0003
BFGS:   11 17:06:41       -6.768894        0.0000
BFGS:   12 17:06:41       -6.768894        0.0000
BFGS:   13 17:06:41       -6.768894        0.0000
BFGS:   14 17:06:41       -6.768894        0.0000
Minimization converged after 14 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 8.286103189191676e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.9076969483816013, -7.267702303151354e-38, -4.394766577258775e-33], [1.6987969361204616e-36, 3.907696948381601, 1.0156394279866357e-18], [-6.140837075126704e-34, 4.471537940823689e-16, 5.5263180217154675]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-5.72177343e-12 -5.72177343e-12 -8.28610319e-12  1.41663641e-27
  1.20569863e-45 -3.24338690e-62]
energy per atom =  -3.2739576607983047
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0
Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_tI2_139_a, while relaxed is A_cF4_225_a. Skipping parameter set 1.
No parameter sets in this group successfully added a property instance. Skipping this group.