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_1959HighCutoff_Ba__MO_676977998912_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 17:21:29      -12.865790        0.2269
BFGS:    1 17:21:29      -12.868161        0.2237
BFGS:    2 17:21:29      -12.896404        0.1749
BFGS:    3 17:21:29      -12.910809        0.1298
BFGS:    4 17:21:29      -12.913879        0.0992
BFGS:    5 17:21:29      -12.914123        0.0933
BFGS:    6 17:21:29      -12.915094        0.0691
BFGS:    7 17:21:29      -12.916297        0.0382
BFGS:    8 17:21:29      -12.917531        0.0264
BFGS:    9 17:21:29      -12.917984        0.0157
BFGS:   10 17:21:29      -12.918048        0.0106
BFGS:   11 17:21:29      -12.918056        0.0096
BFGS:   12 17:21:29      -12.918065        0.0088
BFGS:   13 17:21:29      -12.918088        0.0068
BFGS:   14 17:21:29      -12.918127        0.0086
BFGS:   15 17:21:29      -12.918173        0.0073
BFGS:   16 17:21:29      -12.918197        0.0031
BFGS:   17 17:21:29      -12.918201        0.0005
BFGS:   18 17:21:29      -12.918201        0.0000
BFGS:   19 17:21:29      -12.918201        0.0000
BFGS:   20 17:21:29      -12.918201        0.0000
BFGS:   21 17:21:29      -12.918201        0.0000
Minimization converged after 21 steps.
Maximum force component: 7.280315138464556e-10 eV/Angstrom
Maximum stress component: 4.9259433824884665e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba']
basis =  [[8.19012241e-01 3.19012241e-01 2.38611320e-33]
 [1.80987759e-01 6.80987759e-01 0.00000000e+00]
 [6.80987759e-01 8.19012241e-01 7.95371067e-34]
 [3.19012241e-01 1.80987759e-01 1.44161006e-33]
 [1.80987759e-01 3.19012241e-01 5.00000000e-01]
 [8.19012241e-01 6.80987759e-01 5.00000000e-01]
 [3.19012241e-01 8.19012241e-01 5.00000000e-01]
 [6.80987759e-01 1.80987759e-01 5.00000000e-01]]
cellpar =  Cell([[8.354773276315, -2.128038767510415e-36, 6.012070176840629e-33], [-2.2039975062198065e-36, 8.354773276314999, -1.7793197555573946e-17], [8.855416185093301e-33, -1.8088138833077237e-15, 7.748554203358408]])
forces =  [[ 7.28031514e-10  7.28031514e-10 -1.55047999e-27]
 [-7.28031514e-10 -7.28031514e-10  1.55050387e-27]
 [-7.28031514e-10  7.28031514e-10 -1.55050387e-27]
 [ 7.28031514e-10 -7.28031514e-10  1.55049193e-27]
 [-7.28031514e-10  7.28031514e-10 -1.55050387e-27]
 [ 7.28031514e-10 -7.28031514e-10  1.55047999e-27]
 [ 7.28031514e-10  7.28031514e-10 -1.55049193e-27]
 [-7.28031514e-10 -7.28031514e-10  1.55049790e-27]]
stress =  [ 4.92594338e-11  4.92594338e-11  1.03864353e-11  6.44558874e-27
 -4.60859976e-44  3.25843302e-60]
energy per atom =  -1.6147751585839771
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0