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 17:33:01      -11.642654         0.367853
BFGS:    1 17:33:01      -11.648727         0.360516
BFGS:    2 17:33:01      -11.698962         0.310131
BFGS:    3 17:33:01      -11.735362         0.245955
BFGS:    4 17:33:01      -11.758967         0.185654
BFGS:    5 17:33:01      -11.771099         0.128759
BFGS:    6 17:33:01      -11.773658         0.091784
BFGS:    7 17:33:01      -11.773943         0.085193
BFGS:    8 17:33:01      -11.775433         0.051769
BFGS:    9 17:33:02      -11.776855         0.032973
BFGS:   10 17:33:02      -11.777937         0.021250
BFGS:   11 17:33:02      -11.778172         0.010374
BFGS:   12 17:33:02      -11.778196         0.006927
BFGS:   13 17:33:02      -11.778201         0.006416
BFGS:   14 17:33:02      -11.778211         0.008190
BFGS:   15 17:33:02      -11.778231         0.009743
BFGS:   16 17:33:02      -11.778266         0.009548
BFGS:   17 17:33:02      -11.778298         0.005985
BFGS:   18 17:33:02      -11.778312         0.001708
BFGS:   19 17:33:02      -11.778314         0.000199
BFGS:   20 17:33:02      -11.778314         0.000021
BFGS:   21 17:33:02      -11.778314         0.000002
BFGS:   22 17:33:02      -11.778314         0.000000
BFGS:   23 17:33:03      -11.778314         0.000000
Minimization converged after 23 steps.
Maximum force component: 9.492925735140888e-11 eV/Angstrom
Maximum stress component: 9.196296198479631e-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 2.75322980e-33]
 [1.80565438e-01 6.80565438e-01 6.29309668e-33]
 [6.80565438e-01 8.19434562e-01 7.86637085e-34]
 [3.19434562e-01 1.80565438e-01 7.86637085e-34]
 [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([[8.484745691310868, -1.4491161093113266e-36, 4.591602787805331e-32], [2.3058465803098932e-38, 8.48474569131087, 6.627984770389152e-17], [1.7916248484563164e-32, -1.7606203271408422e-15, 7.834585907558866]])
forces =  [[-9.49292574e-11 -9.49292574e-11 -7.41578097e-28]
 [ 9.49292574e-11  9.49292574e-11  7.41578097e-28]
 [ 9.49292574e-11 -9.49292574e-11 -7.41578097e-28]
 [-9.49292574e-11  9.49292574e-11  7.41578097e-28]
 [ 9.49292574e-11 -9.49292574e-11 -7.41578097e-28]
 [-9.49292574e-11  9.49292574e-11  7.41578097e-28]
 [-9.49292574e-11 -9.49292574e-11 -7.41578097e-28]
 [ 9.49292574e-11  9.49292574e-11  7.41578097e-28]]
stress =  [9.19629620e-12 9.19629620e-12 4.14676925e-12 2.14860818e-27
 5.79449516e-35 1.23238702e-50]
energy per atom =  -1.4722892289631804
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0