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 17:18:24       -3.634319         0.307118
BFGS:    1 17:18:24       -3.636093         0.282374
BFGS:    2 17:18:24       -3.644650         0.081232
BFGS:    3 17:18:24       -3.644940         0.066009
BFGS:    4 17:18:25       -3.645307         0.078565
BFGS:    5 17:18:25       -3.646263         0.092229
BFGS:    6 17:18:25       -3.647840         0.090272
BFGS:    7 17:18:25       -3.649717         0.058517
BFGS:    8 17:18:25       -3.650493         0.016843
BFGS:    9 17:18:25       -3.650548         0.006094
BFGS:   10 17:18:25       -3.650566         0.001439
BFGS:   11 17:18:25       -3.650544         0.011873
BFGS:   12 17:18:25       -3.650571         0.002426
BFGS:   13 17:18:25       -3.650572         0.001717
BFGS:   14 17:18:25       -3.650573         0.000074
BFGS:   15 17:18:25       -3.650573         0.000012
BFGS:   16 17:18:25       -3.650573         0.000000
BFGS:   17 17:18:25       -3.650573         0.000000
Minimization converged after 17 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.6363497964899704e-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, 1.6567492328759086e-34, -1.608782103082943e-32], [1.3314761324187708e-34, 4.419419928748259, -2.829098369632571e-18], [1.8133965553946558e-32, -1.8616198752591746e-18, 4.419419946268521]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 1.07459843e-10  1.07459843e-10  1.63634980e-10 -1.16234074e-28
 -3.94429994e-35  3.48855506e-51]
energy per atom =  -1.8252864878888948
===============================================
==== 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 17:18:27       -3.656550         0.191264
BFGS:    1 17:18:27       -3.658022         0.174634
BFGS:    2 17:18:27       -3.664113         0.036978
BFGS:    3 17:18:27       -3.664382         0.004294
BFGS:    4 17:18:27       -3.664383         0.005033
BFGS:    5 17:18:27       -3.664384         0.005567
BFGS:    6 17:18:27       -3.664389         0.007018
BFGS:    7 17:18:27       -3.664395         0.007270
BFGS:    8 17:18:27       -3.664403         0.005197
BFGS:    9 17:18:27       -3.664407         0.001998
BFGS:   10 17:18:27       -3.664407         0.000399
BFGS:   11 17:18:27       -3.664407         0.000019
BFGS:   12 17:18:27       -3.664407         0.000003
BFGS:   13 17:18:28       -3.664407         0.000000
BFGS:   14 17:18:28       -3.664407         0.000000
Minimization converged after 14 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.404010181724369e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.9401059729397865, -2.3204003571451403e-36, 3.106269446726952e-32], [-4.485276072010626e-36, 3.940105972939786, -4.307935102266479e-18], [3.964356851382787e-33, 4.4338420536504386e-16, 5.572151301976561]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 3.40401018e-11  3.40401018e-11  1.93610086e-11 -4.17039453e-27
  3.33099050e-45 -1.47863013e-60]
energy per atom =  -1.832203744145638
===============================================
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.