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 14:53:42       -3.683386         0.286988
BFGS:    1 14:53:42       -3.684839         0.265114
BFGS:    2 14:53:42       -3.692108         0.068939
BFGS:    3 14:53:43       -3.692345         0.068107
BFGS:    4 14:53:43       -3.692883         0.083863
BFGS:    5 14:53:43       -3.693899         0.094088
BFGS:    6 14:53:44       -3.695682         0.087231
BFGS:    7 14:53:44       -3.697495         0.049302
BFGS:    8 14:53:44       -3.698066         0.011476
BFGS:    9 14:53:45       -3.698093         0.001384
BFGS:   10 14:53:45       -3.698094         0.000868
BFGS:   11 14:53:45       -3.698094         0.000039
BFGS:   12 14:53:45       -3.698094         0.000003
BFGS:   13 14:53:46       -3.698094         0.000000
Minimization converged after 13 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.0730266034345834e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[4.4133834289648, -3.9651356285612996e-35, -4.005167437085849e-33], [2.3253086199410938e-36, 4.4133834289648, -1.1596786242686618e-17], [-5.587109696240208e-33, -1.0571377159100194e-17, 4.413383420778849]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.62122134e-11 -1.62122134e-11 -4.07302660e-11  4.52521108e-27
  3.10385560e-44 -3.44630872e-60]
energy per atom =  -1.8490469482464522
===============================================
==== 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 14:54:11       -3.707024         0.167536
BFGS:    1 14:54:12       -3.708095         0.150120
BFGS:    2 14:54:12       -3.712488         0.011875
BFGS:    3 14:54:12       -3.712502         0.004548
BFGS:    4 14:54:12       -3.712502         0.003995
BFGS:    5 14:54:13       -3.712504         0.003665
BFGS:    6 14:54:13       -3.712508         0.004730
BFGS:    7 14:54:13       -3.712514         0.004774
BFGS:    8 14:54:14       -3.712519         0.002858
BFGS:    9 14:54:14       -3.712520         0.000972
BFGS:   10 14:54:14       -3.712520         0.000125
BFGS:   11 14:54:14       -3.712520         0.000006
BFGS:   12 14:54:15       -3.712520         0.000000
BFGS:   13 14:54:15       -3.712520         0.000000
BFGS:   14 14:54:15       -3.712520         0.000000
Minimization converged after 14 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.4264262129900096e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.9314703307159298, -2.9231221348622293e-36, 1.326563894555275e-32], [-3.898141727118506e-36, 3.9314703307159293, -1.1774868975703818e-18], [-6.267342617819673e-33, 4.46780493402959e-16, 5.559938661518401]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-8.19378934e-13 -8.19378934e-13 -2.42642621e-12  8.59981293e-28
  4.54666173e-45 -1.34109311e-60]
energy per atom =  -1.8562601265610992
===============================================
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.