element(s):
['Ba']
AFLOW prototype label:
A_hP2_194_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.4642', '1.6428923']
model name:
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ba__MO_143487634619_004
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ba']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[4.4642, 0, 0], [-2.2321, 3.8661106075745, 0], [0, 0, 7.3342]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:01:21       -3.235568         0.184375
BFGS:    1 17:01:21       -3.236749         0.167692
BFGS:    2 17:01:21       -3.244070         0.047305
BFGS:    3 17:01:21       -3.244379         0.033637
BFGS:    4 17:01:21       -3.244399         0.029046
BFGS:    5 17:01:21       -3.244449         0.017538
BFGS:    6 17:01:21       -3.244504         0.013264
BFGS:    7 17:01:21       -3.244542         0.006713
BFGS:    8 17:01:21       -3.244550         0.001830
BFGS:    9 17:01:21       -3.244551         0.000306
BFGS:   10 17:01:21       -3.244551         0.000016
BFGS:   11 17:01:21       -3.244551         0.000001
BFGS:   12 17:01:21       -3.244551         0.000000
BFGS:   13 17:01:21       -3.244551         0.000000
Minimization converged after 13 steps.
Maximum force component: 1.4240798300960614e-33 eV/Angstrom
Maximum stress component: 2.8157692542863318e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ba', 'Ba']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]]
cellpar =  Cell([[4.550386195715041, -5.0285333569039256e-18, 4.313240551366716e-36], [-2.2751930978575206, 3.9407500425192534, 1.7425602727698605e-35], [-2.6791356702053708e-36, -2.3386042401410484e-36, 7.394245228110591]])
forces =  [[-4.38186252e-34  2.52986950e-34  8.41783032e-70]
 [ 1.02243459e-33 -7.58960851e-34  1.42407983e-33]]
stress =  [ 5.10281679e-13  5.10281679e-13  2.81576925e-12  9.22574215e-35
  3.76828919e-35 -3.62898845e-29]
energy per atom =  -1.6222754764352112
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0