element(s):
['Ca']
AFLOW prototype label:
A_oF4_69_a
Parameter names:
['a', 'b/a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.6138', '0.95457622', '0.98761979']
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 =  69
cell =  [[5.3588, 0, 0], [0, 5.5443, 0], [0, 0, 5.6138]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:54:34       -3.129057        1.1217
BFGS:    1 16:54:34       -3.181776        1.1302
BFGS:    2 16:54:34       -3.347928        1.1497
BFGS:    3 16:54:34       -3.515288        1.1583
BFGS:    4 16:54:34       -3.681734        1.1490
BFGS:    5 16:54:34       -3.843845        1.1154
BFGS:    6 16:54:34       -3.997533        1.0523
BFGS:    7 16:54:34       -4.137563        0.9502
BFGS:    8 16:54:34       -4.257425        0.8002
BFGS:    9 16:54:34       -4.348641        0.5859
BFGS:   10 16:54:34       -4.401368        0.2943
BFGS:   11 16:54:34       -4.409757        0.1831
BFGS:   12 16:54:34       -4.410596        0.1187
BFGS:   13 16:54:34       -4.411049        0.1040
BFGS:   14 16:54:34       -4.415065        0.1116
BFGS:   15 16:54:34       -4.417241        0.0779
BFGS:   16 16:54:34       -4.417985        0.0353
BFGS:   17 16:54:34       -4.418077        0.0168
BFGS:   18 16:54:34       -4.418088        0.0124
BFGS:   19 16:54:34       -4.418094        0.0107
BFGS:   20 16:54:34       -4.418118        0.0111
BFGS:   21 16:54:34       -4.418143        0.0107
BFGS:   22 16:54:34       -4.418160        0.0053
BFGS:   23 16:54:34       -4.418164        0.0011
BFGS:   24 16:54:34       -4.418164        0.0001
BFGS:   25 16:54:34       -4.418164        0.0000
BFGS:   26 16:54:34       -4.418164        0.0000
BFGS:   27 16:54:34       -4.418164        0.0000
BFGS:   28 16:54:34       -4.418164        0.0000
Minimization converged after 28 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.7634147667581373e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca', 'Ca', 'Ca']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [2.76059808e-52 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[4.840916049941953, -1.7632629454334742e-36, 0.0], [-6.438568137302881e-36, 4.840916049988474, 0.0], [0.0, 0.0, 4.840916049904382]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 9.27911137e-13  2.76341477e-12 -5.54439613e-13  0.00000000e+00
  0.00000000e+00  1.31493827e-34]
energy per atom =  -1.1045410824804776
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_oF4_69_a, while relaxed is A_cF4_225_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.