element(s):
['Ba']
AFLOW prototype label:
A_tI8_140_h
Parameter names:
['a', 'c/a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['8.2789', '0.9114979', '0.82334573']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ba']
representative atom coordinates =  [[0.82334573 0.32334573 0.        ]]
spacegroup =  140
cell =  [[8.2789, 0, 0], [0, 8.2789, 0], [0, 0, 7.5462]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:34:12     -102.163705         7.425097
BFGS:    1 16:34:12     -103.223829         6.538238
BFGS:    2 16:34:12     -104.022205         5.418976
BFGS:    3 16:34:12     -104.608628         4.109283
BFGS:    4 16:34:12     -104.997330         2.681000
BFGS:    5 16:34:12     -105.190751         1.034098
BFGS:    6 16:34:12     -105.216333         0.167004
BFGS:    7 16:34:12     -105.216969         0.079065
BFGS:    8 16:34:12     -105.217502         0.062923
BFGS:    9 16:34:12     -105.217614         0.017692
BFGS:   10 16:34:12     -105.217621         0.002174
BFGS:   11 16:34:12     -105.217622         0.000176
BFGS:   12 16:34:12     -105.217622         0.000020
BFGS:   13 16:34:12     -105.217622         0.000004
BFGS:   14 16:34:12     -105.217622         0.000000
BFGS:   15 16:34:12     -105.217622         0.000000
Minimization converged after 15 steps.
Maximum force component: 3.637526393411465e-11 eV/Angstrom
Maximum stress component: 2.117399142473809e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba']
basis =  [[8.25304848e-01 3.25304848e-01 0.00000000e+00]
 [1.74695152e-01 6.74695152e-01 0.00000000e+00]
 [6.74695152e-01 8.25304848e-01 6.35108944e-34]
 [3.25304848e-01 1.74695152e-01 2.38165854e-34]
 [1.74695152e-01 3.25304848e-01 5.00000000e-01]
 [8.25304848e-01 6.74695152e-01 5.00000000e-01]
 [3.25304848e-01 8.25304848e-01 5.00000000e-01]
 [6.74695152e-01 1.74695152e-01 5.00000000e-01]]
cellpar =  Cell([[8.055564936630738, -4.3411950110189125e-36, -9.70345808349475e-33], [-8.448550494134686e-36, 8.055564936630741, -9.647551548761145e-18], [-6.006567689260318e-33, -1.7374791484824522e-15, 7.2778566740938215]])
forces =  [[-3.63752639e-11 -3.63752639e-11  4.31154182e-29]
 [ 3.63752639e-11  3.63752639e-11 -4.32051247e-29]
 [ 3.63752639e-11 -3.63752639e-11  4.32051247e-29]
 [-3.63752639e-11  3.63752639e-11 -4.32948312e-29]
 [ 3.63752639e-11 -3.63752639e-11  4.32051247e-29]
 [-3.63752639e-11  3.63752639e-11 -4.32051247e-29]
 [-3.63752639e-11 -3.63752639e-11  4.33845377e-29]
 [ 3.63752639e-11  3.63752639e-11 -4.36536572e-29]]
stress =  [-2.11739914e-11 -2.11739914e-11 -8.45610881e-12 -1.95682446e-27
  2.52291259e-33 -1.16680609e-48]
energy per atom =  -13.152202689745403
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0