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 17:18:16       -6.730910         0.420281
BFGS:    1 17:18:16       -6.735450         0.091126
BFGS:    2 17:18:16       -6.735610         0.039361
BFGS:    3 17:18:16       -6.735627         0.029917
BFGS:    4 17:18:16       -6.735739         0.045342
BFGS:    5 17:18:16       -6.735946         0.085235
BFGS:    6 17:18:16       -6.736312         0.126609
BFGS:    7 17:18:16       -6.736665         0.120910
BFGS:    8 17:18:16       -6.737039         0.053013
BFGS:    9 17:18:16       -6.737093         0.003012
BFGS:   10 17:18:16       -6.737093         0.000038
BFGS:   11 17:18:16       -6.737093         0.000000
BFGS:   12 17:18:16       -6.737093         0.000000
Minimization converged after 12 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.258200289766225e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[4.610610997866691, -1.790049521138236e-35, -1.4340109403182339e-33], [-2.0234470819119734e-35, 4.610610997866691, 8.437878833244222e-18], [-2.0091787378912967e-32, 7.515660811061405e-18, 3.9602205110511393]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.25820029e-12 -1.25820029e-12  5.21220387e-13 -6.85367970e-29
  4.21912727e-35 -9.42714550e-51]
energy per atom =  -3.2580576078054153
===============================================
==== 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 17:18:18       -6.759464         0.549861
BFGS:    1 17:18:18       -6.768110         0.177774
BFGS:    2 17:18:18       -6.768815         0.050122
BFGS:    3 17:18:18       -6.768867         0.008071
BFGS:    4 17:18:18       -6.768868         0.005744
BFGS:    5 17:18:18       -6.768871         0.008097
BFGS:    6 17:18:18       -6.768876         0.013122
BFGS:    7 17:18:18       -6.768885         0.015158
BFGS:    8 17:18:18       -6.768891         0.009816
BFGS:    9 17:18:18       -6.768893         0.003026
BFGS:   10 17:18:18       -6.768894         0.000320
BFGS:   11 17:18:18       -6.768894         0.000015
BFGS:   12 17:18:18       -6.768894         0.000002
BFGS:   13 17:18:18       -6.768894         0.000000
BFGS:   14 17:18:18       -6.768894         0.000000
Minimization converged after 14 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 8.286684318713254e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.9076969483815986, 2.737222008706937e-36, 1.9144252523391824e-32], [-5.8355489572386395e-37, 3.9076969483815986, 2.3617812622179947e-18], [8.54054507197945e-33, 4.490372080259109e-16, 5.526318021715471]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-5.72238949e-12 -5.72238949e-12 -8.28668432e-12  3.30003915e-28
  1.07020009e-34  1.59587310e-50]
energy per atom =  -3.273957660798306
===============================================
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.