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 17:06:41       -3.683386        0.2870
BFGS:    1 17:06:41       -3.684839        0.2651
BFGS:    2 17:06:41       -3.692108        0.0689
BFGS:    3 17:06:41       -3.692345        0.0681
BFGS:    4 17:06:41       -3.692883        0.0839
BFGS:    5 17:06:41       -3.693899        0.0941
BFGS:    6 17:06:41       -3.695682        0.0872
BFGS:    7 17:06:41       -3.697495        0.0493
BFGS:    8 17:06:42       -3.698066        0.0115
BFGS:    9 17:06:42       -3.698093        0.0014
BFGS:   10 17:06:42       -3.698094        0.0009
BFGS:   11 17:06:42       -3.698094        0.0000
BFGS:   12 17:06:42       -3.698094        0.0000
BFGS:   13 17:06:42       -3.698094        0.0000
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 17:06:43       -3.707024        0.1675
BFGS:    1 17:06:43       -3.708095        0.1501
BFGS:    2 17:06:43       -3.712488        0.0119
BFGS:    3 17:06:43       -3.712502        0.0045
BFGS:    4 17:06:43       -3.712502        0.0040
BFGS:    5 17:06:43       -3.712504        0.0037
BFGS:    6 17:06:43       -3.712508        0.0047
BFGS:    7 17:06:43       -3.712514        0.0048
BFGS:    8 17:06:43       -3.712519        0.0029
BFGS:    9 17:06:43       -3.712520        0.0010
BFGS:   10 17:06:43       -3.712520        0.0001
BFGS:   11 17:06:43       -3.712520        0.0000
BFGS:   12 17:06:43       -3.712520        0.0000
BFGS:   13 17:06:43       -3.712520        0.0000
BFGS:   14 17:06:43       -3.712520        0.0000
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.