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:
Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ca__MO_159753408472_004
==== 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 16:16:52       -3.683386         0.286988
BFGS:    1 16:16:52       -3.684839         0.265114
BFGS:    2 16:16:52       -3.692108         0.068939
BFGS:    3 16:16:52       -3.692345         0.068107
BFGS:    4 16:16:52       -3.692883         0.083863
BFGS:    5 16:16:52       -3.693899         0.094088
BFGS:    6 16:16:52       -3.695682         0.087231
BFGS:    7 16:16:52       -3.697495         0.049302
BFGS:    8 16:16:52       -3.698066         0.011476
BFGS:    9 16:16:52       -3.698093         0.001384
BFGS:   10 16:16:52       -3.698094         0.000868
BFGS:   11 16:16:52       -3.698094         0.000039
BFGS:   12 16:16:52       -3.698094         0.000003
BFGS:   13 16:16:52       -3.698094         0.000000
Minimization converged after 13 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.073032027745077e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[4.413383428964797, 1.1398765237879503e-35, 2.791256535253972e-33], [4.521480135296613e-35, 4.413383428964798, 2.99777473275563e-18], [1.2185488895311413e-32, 2.6321778737785486e-18, 4.413383420778853]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.62122867e-11 -1.62122867e-11 -4.07303203e-11  2.62397730e-27
  3.95509716e-35  6.77818446e-52]
energy per atom =  -1.849046948246451
===============================================
==== 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 16:16:53       -3.707024         0.167536
BFGS:    1 16:16:53       -3.708095         0.150120
BFGS:    2 16:16:53       -3.712488         0.011875
BFGS:    3 16:16:53       -3.712502         0.004548
BFGS:    4 16:16:53       -3.712502         0.003995
BFGS:    5 16:16:53       -3.712504         0.003665
BFGS:    6 16:16:53       -3.712508         0.004730
BFGS:    7 16:16:53       -3.712514         0.004774
BFGS:    8 16:16:53       -3.712519         0.002858
BFGS:    9 16:16:53       -3.712520         0.000972
BFGS:   10 16:16:53       -3.712520         0.000125
BFGS:   11 16:16:53       -3.712520         0.000006
BFGS:   12 16:16:53       -3.712520         0.000000
BFGS:   13 16:16:53       -3.712520         0.000000
BFGS:   14 16:16:53       -3.712520         0.000000
Minimization converged after 14 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.4265457141048935e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.93147033071593, 2.0075653352093965e-36, -1.330001342258343e-32], [1.85619465282674e-35, 3.931470330715929, -2.570110971298853e-19], [-6.261222336975473e-33, 4.480811632913167e-16, 5.559938661518396]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-8.19454834e-13 -8.19454834e-13 -2.42654571e-12  8.77102293e-28
 -3.52432113e-35  8.77496516e-51]
energy per atom =  -1.856260126561098
===============================================
Parameter sets [0] 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_cI2_229_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.
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.