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:
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ba__MO_229241184339_004
==== 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 16:34:01      -12.670146         0.255341
BFGS:    1 16:34:01      -12.672976         0.251312
BFGS:    2 16:34:01      -12.703933         0.199178
BFGS:    3 16:34:01      -12.721765         0.149064
BFGS:    4 16:34:01      -12.728217         0.101511
BFGS:    5 16:34:01      -12.728520         0.093239
BFGS:    6 16:34:01      -12.729086         0.078069
BFGS:    7 16:34:01      -12.730140         0.050727
BFGS:    8 16:34:01      -12.731472         0.032045
BFGS:    9 16:34:01      -12.732309         0.021084
BFGS:   10 16:34:01      -12.732503         0.012060
BFGS:   11 16:34:01      -12.732522         0.009629
BFGS:   12 16:34:01      -12.732529         0.008988
BFGS:   13 16:34:01      -12.732546         0.007548
BFGS:   14 16:34:01      -12.732577         0.008868
BFGS:   15 16:34:01      -12.732625         0.009069
BFGS:   16 16:34:01      -12.732662         0.005351
BFGS:   17 16:34:01      -12.732673         0.001335
BFGS:   18 16:34:01      -12.732675         0.000145
BFGS:   19 16:34:01      -12.732675         0.000010
BFGS:   20 16:34:01      -12.732675         0.000001
BFGS:   21 16:34:01      -12.732675         0.000000
BFGS:   22 16:34:01      -12.732675         0.000000
Minimization converged after 22 steps.
Maximum force component: 7.491488078715022e-11 eV/Angstrom
Maximum stress component: 5.381801776447618e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba']
basis =  [[8.19053032e-01 3.19053032e-01 0.00000000e+00]
 [1.80946968e-01 6.80946968e-01 7.93670443e-34]
 [6.80946968e-01 8.19053032e-01 0.00000000e+00]
 [3.19053032e-01 1.80946968e-01 3.96835222e-34]
 [1.80946968e-01 3.19053032e-01 5.00000000e-01]
 [8.19053032e-01 6.80946968e-01 5.00000000e-01]
 [3.19053032e-01 8.19053032e-01 5.00000000e-01]
 [6.80946968e-01 1.80946968e-01 5.00000000e-01]]
cellpar =  Cell([[8.374147865718163, -5.858926919152337e-37, -1.4520919715449685e-32], [3.774136498665763e-37, 8.374147865718164, 4.7855953546666755e-17], [1.1749709575375494e-32, -1.7537415691792927e-15, 7.765157280632937]])
forces =  [[ 7.49148808e-11  7.49148808e-11  4.28119450e-28]
 [-7.49148808e-11 -7.49148808e-11 -4.28119450e-28]
 [-7.49148808e-11  7.49148808e-11  4.28117954e-28]
 [ 7.49148808e-11 -7.49148808e-11 -4.28117954e-28]
 [-7.49148808e-11  7.49148808e-11  4.28117954e-28]
 [ 7.49148808e-11 -7.49148808e-11 -4.28117954e-28]
 [ 7.49148808e-11  7.49148808e-11  4.28120946e-28]
 [-7.49148808e-11 -7.49148808e-11 -4.28119450e-28]]
stress =  [ 5.38180178e-12  5.38180178e-12 -5.49396875e-13  2.31045742e-27
  1.06623296e-34  8.60859522e-51]
energy per atom =  -1.5915843233421187
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0