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_1959MedCutoff_Ca__MO_562200212426_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 14:53:44       -3.634319         0.307118
BFGS:    1 14:53:45       -3.636093         0.282374
BFGS:    2 14:53:45       -3.644650         0.081232
BFGS:    3 14:53:45       -3.644940         0.066009
BFGS:    4 14:53:45       -3.645307         0.078565
BFGS:    5 14:53:46       -3.646263         0.092229
BFGS:    6 14:53:46       -3.647840         0.090272
BFGS:    7 14:53:46       -3.649717         0.058517
BFGS:    8 14:53:46       -3.650493         0.016843
BFGS:    9 14:53:47       -3.650548         0.006094
BFGS:   10 14:53:47       -3.650566         0.001439
BFGS:   11 14:53:47       -3.650544         0.011873
BFGS:   12 14:53:47       -3.650571         0.002426
BFGS:   13 14:53:48       -3.650572         0.001717
BFGS:   14 14:53:48       -3.650573         0.000074
BFGS:   15 14:53:48       -3.650573         0.000012
BFGS:   16 14:53:48       -3.650573         0.000000
BFGS:   17 14:53:49       -3.650573         0.000000
Minimization converged after 17 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.6363497964899711e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[4.419419928748261, -2.063791688466693e-34, 2.0897632849535825e-33], [1.648289311709599e-35, 4.419419928748261, -7.740786739842134e-17], [8.422228114819109e-33, -6.888011761094695e-17, 4.419419946268518]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 1.07459847e-10  1.07459847e-10  1.63634980e-10 -2.11977424e-26
  7.88859994e-35 -6.16833998e-51]
energy per atom =  -1.825286487888895
===============================================
==== 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 14:54:13       -3.656550         0.191264
BFGS:    1 14:54:14       -3.658022         0.174634
BFGS:    2 14:54:14       -3.664113         0.036978
BFGS:    3 14:54:14       -3.664382         0.004294
BFGS:    4 14:54:14       -3.664383         0.005033
BFGS:    5 14:54:14       -3.664384         0.005567
BFGS:    6 14:54:15       -3.664389         0.007018
BFGS:    7 14:54:15       -3.664395         0.007270
BFGS:    8 14:54:15       -3.664403         0.005197
BFGS:    9 14:54:15       -3.664407         0.001998
BFGS:   10 14:54:15       -3.664407         0.000399
BFGS:   11 14:54:15       -3.664407         0.000019
BFGS:   12 14:54:16       -3.664407         0.000003
BFGS:   13 14:54:16       -3.664407         0.000000
BFGS:   14 14:54:16       -3.664407         0.000000
Minimization converged after 14 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.404015739835727e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.940105972939787, -4.500886524084176e-37, 6.690604060295312e-33], [-2.604319160998148e-36, 3.940105972939787, 3.479366807570834e-18], [7.890391293542609e-35, 4.543032789184188e-16, 5.572151301976562]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 3.40401574e-11  3.40401574e-11  1.93610589e-11 -6.88338641e-27
  6.62984496e-47 -2.05008510e-63]
energy per atom =  -1.8322037441456376
===============================================
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.