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 17:21:29      -12.670146        0.2553
BFGS:    1 17:21:29      -12.672976        0.2513
BFGS:    2 17:21:29      -12.703933        0.1992
BFGS:    3 17:21:29      -12.721765        0.1491
BFGS:    4 17:21:29      -12.728217        0.1015
BFGS:    5 17:21:29      -12.728520        0.0932
BFGS:    6 17:21:29      -12.729086        0.0781
BFGS:    7 17:21:29      -12.730140        0.0507
BFGS:    8 17:21:29      -12.731472        0.0320
BFGS:    9 17:21:29      -12.732309        0.0211
BFGS:   10 17:21:29      -12.732503        0.0121
BFGS:   11 17:21:29      -12.732522        0.0096
BFGS:   12 17:21:29      -12.732529        0.0090
BFGS:   13 17:21:29      -12.732546        0.0075
BFGS:   14 17:21:29      -12.732577        0.0089
BFGS:   15 17:21:29      -12.732625        0.0091
BFGS:   16 17:21:29      -12.732662        0.0054
BFGS:   17 17:21:29      -12.732673        0.0013
BFGS:   18 17:21:29      -12.732675        0.0001
BFGS:   19 17:21:29      -12.732675        0.0000
BFGS:   20 17:21:29      -12.732675        0.0000
BFGS:   21 17:21:29      -12.732675        0.0000
BFGS:   22 17:21:29      -12.732675        0.0000
Minimization converged after 22 steps.
Maximum force component: 7.491580863787495e-11 eV/Angstrom
Maximum stress component: 5.3818094500933455e-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 6.94461638e-34]
 [6.80946968e-01 8.19053032e-01 0.00000000e+00]
 [3.19053032e-01 1.80946968e-01 9.92088054e-35]
 [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([[8.374147865718166, 7.628133936008959e-37, -6.451921221631138e-33], [2.1672829050776946e-37, 8.374147865718163, 7.81159273305511e-18], [-8.772781933661573e-33, -1.7898911847795905e-15, 7.76515728063293]])
forces =  [[ 7.49158086e-11  7.49158086e-11  6.98831446e-29]
 [-7.49158086e-11 -7.49158086e-11 -6.98831446e-29]
 [-7.49158086e-11  7.49158086e-11  6.98831446e-29]
 [ 7.49158086e-11 -7.49158086e-11 -6.98951087e-29]
 [-7.49158086e-11  7.49158086e-11  6.98831446e-29]
 [ 7.49158086e-11 -7.49158086e-11 -6.98831446e-29]
 [ 7.49158086e-11  7.49158086e-11  6.98951087e-29]
 [-7.49158086e-11 -7.49158086e-11 -6.98831446e-29]]
stress =  [ 5.38180945e-12  5.38180945e-12 -5.49560587e-13  1.04120871e-27
 -1.42164395e-34  3.90296072e-50]
energy per atom =  -1.591584323342117
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0