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_1959MedCutoff_Ba__MO_229241184339_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 11:51:28       -3.496182         0.053957
BFGS:    1 11:51:28       -3.496264         0.049809
BFGS:    2 11:51:28       -3.496732         0.011507
BFGS:    3 11:51:28       -3.496734         0.011391
BFGS:    4 11:51:29       -3.496743         0.008507
BFGS:    5 11:51:29       -3.496749         0.004251
BFGS:    6 11:51:29       -3.496751         0.001151
BFGS:    7 11:51:29       -3.496752         0.000200
BFGS:    8 11:51:29       -3.496752         0.000023
BFGS:    9 11:51:29       -3.496752         0.000001
BFGS:   10 11:51:30       -3.496752         0.000000
BFGS:   11 11:51:30       -3.496752         0.000000
Minimization converged after 11 steps.
Maximum force component: 9.220268014870886e-33 eV/Angstrom
Maximum stress component: 4.5391209303792156e-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([[4.48822206079343, -7.625579976704795e-19, -7.235590339749084e-38], [-2.244111030396715, 3.8869143224728564, 9.835213499070126e-37], [1.0458659302785321e-36, 2.0295622761368063e-36, 7.330883594410139]])
forces =  [[-2.30506700e-33  3.91635542e-52  7.53000972e-33]
 [-9.22026801e-33  3.99249317e-33 -7.53000972e-33]]
stress =  [-4.53912093e-12 -4.53912093e-12  1.18169261e-12  1.44190920e-34
  5.37466553e-49 -4.48405856e-28]
energy per atom =  -1.7483758408962295
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0