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:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== 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 17:06:52       -1.559678        1.0951
BFGS:    1 17:06:52       -1.608844        1.1036
BFGS:    2 17:06:52       -1.766268        1.0923
BFGS:    3 17:06:52       -1.916384        0.9974
BFGS:    4 17:06:52       -2.041741        0.7423
BFGS:    5 17:06:52       -2.113795        0.2368
BFGS:    6 17:06:53       -2.117523        0.1206
BFGS:    7 17:06:53       -2.118689        0.0223
BFGS:    8 17:06:53       -2.118699        0.0133
BFGS:    9 17:06:53       -2.118705        0.0102
BFGS:   10 17:06:53       -2.118727        0.0144
BFGS:   11 17:06:53       -2.118753        0.0151
BFGS:   12 17:06:53       -2.118775        0.0090
BFGS:   13 17:06:53       -2.118782        0.0030
BFGS:   14 17:06:53       -2.118782        0.0002
BFGS:   15 17:06:53       -2.118782        0.0000
BFGS:   16 17:06:53       -2.118782        0.0000
BFGS:   17 17:06:53       -2.118782        0.0000
Minimization converged after 17 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.011084678544686e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[4.027984032795153, -4.620005699398783e-36, -1.623471733914144e-33], [-3.5294566188293633e-35, 4.027984032795155, -2.4121949346878198e-17], [-6.261152218895692e-33, -2.1908047596703486e-17, 3.582706063330143]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [2.50649834e-10 2.50649834e-10 3.01108468e-10 1.17304799e-26
 5.33828257e-35 3.30599665e-51]
energy per atom =  -1.0593910787965641
===============================================
==== 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 17:06:54       -1.574462        1.1119
BFGS:    1 17:06:54       -1.627659        1.1251
BFGS:    2 17:06:54       -1.797288        1.1342
BFGS:    3 17:06:54       -1.962155        1.0541
BFGS:    4 17:06:54       -2.104874        0.8284
BFGS:    5 17:06:54       -2.196181        0.3593
BFGS:    6 17:06:54       -2.203557        0.2838
BFGS:    7 17:06:54       -2.208929        0.0416
BFGS:    8 17:06:54       -2.209035        0.0118
BFGS:    9 17:06:54       -2.209040        0.0147
BFGS:   10 17:06:54       -2.209054        0.0169
BFGS:   11 17:06:54       -2.209070        0.0139
BFGS:   12 17:06:54       -2.209080        0.0061
BFGS:   13 17:06:54       -2.209082        0.0014
BFGS:   14 17:06:54       -2.209082        0.0001
BFGS:   15 17:06:54       -2.209082        0.0000
BFGS:   16 17:06:54       -2.209082        0.0000
BFGS:   17 17:06:54       -2.209082        0.0000
Minimization converged after 17 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.72350248993516e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.4230445673447183, -5.743338373166908e-35, 7.491700263676064e-33], [-9.239561356421307e-36, 3.4230445673447165, 5.052911901219592e-17], [-3.6270995503454925e-33, 4.613328983697244e-16, 4.840916050161802]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 2.72350249e-10  2.72350249e-10  2.09827352e-10 -1.98470877e-25
  9.29801767e-35 -3.59781180e-50]
energy per atom =  -1.104541082480477
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0
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.