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_1959LowCutoff_Ba__MO_143487634619_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      -11.642654        0.3679
BFGS:    1 17:21:29      -11.648727        0.3605
BFGS:    2 17:21:29      -11.698962        0.3101
BFGS:    3 17:21:29      -11.735362        0.2460
BFGS:    4 17:21:29      -11.758967        0.1857
BFGS:    5 17:21:29      -11.771099        0.1288
BFGS:    6 17:21:29      -11.773658        0.0918
BFGS:    7 17:21:29      -11.773943        0.0852
BFGS:    8 17:21:29      -11.775433        0.0518
BFGS:    9 17:21:29      -11.776855        0.0330
BFGS:   10 17:21:29      -11.777937        0.0212
BFGS:   11 17:21:29      -11.778172        0.0104
BFGS:   12 17:21:29      -11.778196        0.0069
BFGS:   13 17:21:29      -11.778201        0.0064
BFGS:   14 17:21:29      -11.778211        0.0082
BFGS:   15 17:21:29      -11.778231        0.0097
BFGS:   16 17:21:29      -11.778266        0.0095
BFGS:   17 17:21:29      -11.778298        0.0060
BFGS:   18 17:21:29      -11.778312        0.0017
BFGS:   19 17:21:29      -11.778314        0.0002
BFGS:   20 17:21:29      -11.778314        0.0000
BFGS:   21 17:21:29      -11.778314        0.0000
BFGS:   22 17:21:29      -11.778314        0.0000
BFGS:   23 17:21:29      -11.778314        0.0000
Minimization converged after 23 steps.
Maximum force component: 9.493018930210374e-11 eV/Angstrom
Maximum stress component: 9.196216413109801e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba']
basis =  [[8.19434562e-01 3.19434562e-01 0.00000000e+00]
 [1.80565438e-01 6.80565438e-01 0.00000000e+00]
 [6.80565438e-01 8.19434562e-01 1.96659271e-34]
 [3.19434562e-01 1.80565438e-01 4.91648178e-35]
 [1.80565438e-01 3.19434562e-01 5.00000000e-01]
 [8.19434562e-01 6.80565438e-01 5.00000000e-01]
 [3.19434562e-01 8.19434562e-01 5.00000000e-01]
 [6.80565438e-01 1.80565438e-01 5.00000000e-01]]
cellpar =  Cell([[8.484745691310867, -4.948628861967655e-37, 8.42401671136778e-33], [5.027800883923077e-37, 8.484745691310861, 1.4118584704258158e-17], [1.919000060194262e-32, -1.8078397788481927e-15, 7.834585907558867]])
forces =  [[-9.49301893e-11 -9.49301893e-11 -1.57963476e-28]
 [ 9.49301893e-11  9.49301893e-11  1.57939333e-28]
 [ 9.49301893e-11 -9.49301893e-11 -1.57987618e-28]
 [-9.49301893e-11  9.49301893e-11  1.57963476e-28]
 [ 9.49301893e-11 -9.49301893e-11 -1.57939333e-28]
 [-9.49301893e-11  9.49301893e-11  1.57963476e-28]
 [-9.49301893e-11 -9.49301893e-11 -1.57963476e-28]
 [ 9.49301893e-11  9.49301893e-11  1.57987618e-28]]
stress =  [ 9.19621641e-12  9.19621641e-12  4.14678832e-12  2.09688332e-27
 -4.63559613e-35  3.17472632e-51]
energy per atom =  -1.4722892289631817
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0