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_1959LowCutoff_Ca__MO_887105884651_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 17:18:25       -3.375847         0.418491
BFGS:    1 17:18:25       -3.379950         0.378106
BFGS:    2 17:18:25       -3.396366         0.090667
BFGS:    3 17:18:25       -3.396673         0.061165
BFGS:    4 17:18:25       -3.396869         0.057261
BFGS:    5 17:18:25       -3.397429         0.071555
BFGS:    6 17:18:25       -3.398373         0.076054
BFGS:    7 17:18:25       -3.400820         0.055414
BFGS:    8 17:18:25       -3.402688         0.045794
BFGS:    9 17:18:25       -3.403220         0.003827
BFGS:   10 17:18:25       -3.403231         0.001613
BFGS:   11 17:18:25       -3.403232         0.000054
BFGS:   12 17:18:25       -3.403232         0.000000
BFGS:   13 17:18:25       -3.403232         0.000000
Minimization converged after 13 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.6851228532589126e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[4.457773163216143, 1.5828145793691627e-34, -4.447175912707494e-37], [-5.723790736085903e-35, 4.457773163216143, 2.437780763401299e-19], [-3.505284853378298e-34, 2.1286809339851838e-19, 4.457773155639587]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 1.68512285e-10  1.68512285e-10  1.32485670e-10 -3.18415939e-26
  1.93836050e-35 -2.05052847e-51]
energy per atom =  -1.7016158691029144
===============================================
==== 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       -3.399857         0.316713
BFGS:    1 17:18:27       -3.403741         0.280304
BFGS:    2 17:18:27       -3.418852         0.043737
BFGS:    3 17:18:27       -3.419176         0.006444
BFGS:    4 17:18:28       -3.419177         0.005021
BFGS:    5 17:18:28       -3.419178         0.003938
BFGS:    6 17:18:28       -3.419182         0.004889
BFGS:    7 17:18:28       -3.419188         0.005574
BFGS:    8 17:18:28       -3.419194         0.004337
BFGS:    9 17:18:28       -3.419198         0.001853
BFGS:   10 17:18:28       -3.419198         0.000446
BFGS:   11 17:18:28       -3.419198         0.000029
BFGS:   12 17:18:28       -3.419198         0.000002
BFGS:   13 17:18:28       -3.419198         0.000000
BFGS:   14 17:18:28       -3.419198         0.000000
Minimization converged after 14 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.393909923434678e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.9717247468204127, 4.1328115440344404e-36, 3.3696343677744845e-33], [4.887426305067826e-36, 3.971724746820413, 4.26510970050795e-18], [5.516336540874327e-33, 4.590084445256557e-16, 5.616867001099381]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.91444850e-11 -1.91444850e-11 -3.39390992e-11  2.72404729e-27
 -4.78614810e-44 -9.09908106e-61]
energy per atom =  -1.709599189625193
===============================================
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.