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 17:06:41       -3.375847        0.4185
BFGS:    1 17:06:41       -3.379950        0.3781
BFGS:    2 17:06:41       -3.396366        0.0907
BFGS:    3 17:06:41       -3.396673        0.0612
BFGS:    4 17:06:41       -3.396869        0.0573
BFGS:    5 17:06:41       -3.397429        0.0716
BFGS:    6 17:06:41       -3.398373        0.0761
BFGS:    7 17:06:41       -3.400820        0.0554
BFGS:    8 17:06:41       -3.402688        0.0458
BFGS:    9 17:06:41       -3.403220        0.0038
BFGS:   10 17:06:41       -3.403231        0.0016
BFGS:   11 17:06:41       -3.403232        0.0001
BFGS:   12 17:06:41       -3.403232        0.0000
BFGS:   13 17:06:41       -3.403232        0.0000
Minimization converged after 13 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.6851227720879123e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[4.457773163216144, 9.287550818364709e-35, -1.1599583032238327e-32], [5.964887081292815e-35, 4.457773163216143, 1.0803402287216258e-18], [1.926740067404865e-32, 2.269027206487813e-19, 4.457773155639588]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 1.68512277e-10  1.68512277e-10  1.32485666e-10 -2.34804804e-26
  9.69180235e-36  4.48748308e-52]
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 17:06:42       -3.399857        0.3167
BFGS:    1 17:06:43       -3.403741        0.2803
BFGS:    2 17:06:43       -3.418852        0.0437
BFGS:    3 17:06:43       -3.419176        0.0064
BFGS:    4 17:06:43       -3.419177        0.0050
BFGS:    5 17:06:43       -3.419178        0.0039
BFGS:    6 17:06:43       -3.419182        0.0049
BFGS:    7 17:06:43       -3.419188        0.0056
BFGS:    8 17:06:43       -3.419194        0.0043
BFGS:    9 17:06:43       -3.419198        0.0019
BFGS:   10 17:06:43       -3.419198        0.0004
BFGS:   11 17:06:43       -3.419198        0.0000
BFGS:   12 17:06:43       -3.419198        0.0000
BFGS:   13 17:06:43       -3.419198        0.0000
BFGS:   14 17:06:43       -3.419198        0.0000
Minimization converged after 14 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.393899034891665e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.9717247468204144, 3.678424446633657e-36, -1.7615719311611808e-32], [4.3726530724947384e-36, 3.9717247468204135, 2.424362256556195e-18], [1.4009438191549874e-32, 4.564419821344426e-16, 5.616867001099383]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.91443800e-11 -1.91443800e-11 -3.39389903e-11 -3.45122136e-27
 -1.21550033e-43 -1.81242516e-59]
energy per atom =  -1.7095991896251936
===============================================
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.