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 16:34:01      -12.865790         0.226943
BFGS:    1 16:34:01      -12.868161         0.223661
BFGS:    2 16:34:01      -12.896404         0.174944
BFGS:    3 16:34:01      -12.910809         0.129754
BFGS:    4 16:34:01      -12.913879         0.099158
BFGS:    5 16:34:01      -12.914123         0.093264
BFGS:    6 16:34:01      -12.915094         0.069061
BFGS:    7 16:34:01      -12.916297         0.038187
BFGS:    8 16:34:01      -12.917531         0.026414
BFGS:    9 16:34:01      -12.917984         0.015697
BFGS:   10 16:34:01      -12.918048         0.010621
BFGS:   11 16:34:01      -12.918056         0.009629
BFGS:   12 16:34:01      -12.918065         0.008761
BFGS:   13 16:34:01      -12.918088         0.006825
BFGS:   14 16:34:01      -12.918127         0.008639
BFGS:   15 16:34:01      -12.918173         0.007335
BFGS:   16 16:34:01      -12.918197         0.003116
BFGS:   17 16:34:01      -12.918201         0.000507
BFGS:   18 16:34:01      -12.918201         0.000045
BFGS:   19 16:34:01      -12.918201         0.000004
BFGS:   20 16:34:01      -12.918201         0.000000
BFGS:   21 16:34:01      -12.918201         0.000000
Minimization converged after 21 steps.
Maximum force component: 7.280314732196481e-10 eV/Angstrom
Maximum stress component: 4.925941983588621e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba']
basis =  [[0.81901224 0.31901224 0.        ]
 [0.18098776 0.68098776 0.        ]
 [0.68098776 0.81901224 0.        ]
 [0.31901224 0.18098776 0.        ]
 [0.18098776 0.31901224 0.5       ]
 [0.81901224 0.68098776 0.5       ]
 [0.31901224 0.81901224 0.5       ]
 [0.68098776 0.18098776 0.5       ]]
cellpar =  Cell([[8.354773276314999, 4.019900914128533e-37, 2.538169744768033e-32], [-1.067066789508558e-37, 8.354773276314999, -1.3958800456114192e-17], [-6.839809817604458e-33, -1.8054223991301965e-15, 7.74855420335841]])
forces =  [[ 7.28031473e-10  7.28031473e-10 -1.21636407e-27]
 [-7.28031473e-10 -7.28031473e-10  1.21636407e-27]
 [-7.28031473e-10  7.28031473e-10 -1.21636407e-27]
 [ 7.28031473e-10 -7.28031473e-10  1.21636407e-27]
 [-7.28031473e-10  7.28031473e-10 -1.21636407e-27]
 [ 7.28031473e-10 -7.28031473e-10  1.21636407e-27]
 [ 7.28031473e-10  7.28031473e-10 -1.21636407e-27]
 [-7.28031473e-10 -7.28031473e-10  1.21636407e-27]]
stress =  [ 4.92594198e-11  4.92594198e-11  1.03864729e-11  2.22007086e-26
 -2.37998997e-35 -8.16052452e-51]
energy per atom =  -1.6147751585839778
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0