element(s):
['Ba']
AFLOW prototype label:
A_oC4_63_c
Parameter names:
['a', 'b/a', 'c/a', 'y1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.4098', '1.7736859', '1.6607102', '0.65596998']
model name:
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ba__MO_229241184339_004
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ba']
representative atom coordinates =  [[0.         0.65596998 0.25      ]]
spacegroup =  63
cell =  [[4.4098, 0, 0], [0, 7.8216, 0], [0, 0, 7.3234]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:34:22       -6.987983        0.0643
BFGS:    1 16:34:22       -6.988131        0.0620
BFGS:    2 16:34:22       -6.990369        0.0200
BFGS:    3 16:34:22       -6.990408        0.0217
BFGS:    4 16:34:22       -6.990750        0.0368
BFGS:    5 16:34:22       -6.991230        0.0478
BFGS:    6 16:34:22       -6.992004        0.0557
BFGS:    7 16:34:22       -6.992524        0.0464
BFGS:    8 16:34:22       -6.992724        0.0312
BFGS:    9 16:34:22       -6.992773        0.0307
BFGS:   10 16:34:22       -6.992815        0.0302
BFGS:   11 16:34:22       -6.992933        0.0263
BFGS:   12 16:34:22       -6.993113        0.0180
BFGS:   13 16:34:22       -6.993335        0.0146
BFGS:   14 16:34:22       -6.993470        0.0063
BFGS:   15 16:34:22       -6.993496        0.0035
BFGS:   16 16:34:22       -6.993498        0.0028
BFGS:   17 16:34:22       -6.993499        0.0028
BFGS:   18 16:34:22       -6.993500        0.0021
BFGS:   19 16:34:22       -6.993502        0.0014
BFGS:   20 16:34:22       -6.993503        0.0006
BFGS:   21 16:34:22       -6.993503        0.0002
BFGS:   22 16:34:22       -6.993503        0.0000
BFGS:   23 16:34:22       -6.993503        0.0000
BFGS:   24 16:34:22       -6.993503        0.0000
BFGS:   25 16:34:22       -6.993503        0.0000
Minimization converged after 25 steps.
Maximum force component: 2.5291475541394757e-11 eV/Angstrom
Maximum stress component: 2.962723795264462e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ba', 'Ba', 'Ba', 'Ba']
basis =  [[6.23599753e-36 6.66666667e-01 2.50000000e-01]
 [6.40536538e-36 3.33333333e-01 7.50000000e-01]
 [5.00000000e-01 1.66666667e-01 2.50000000e-01]
 [5.00000000e-01 8.33333333e-01 7.50000000e-01]]
cellpar =  Cell([[4.488222061117018, 1.1236752496141413e-36, 0.0], [-6.070703559393698e-39, 7.773828643572142, 0.0], [0.0, 0.0, 7.330883596128402]])
forces =  [[-1.97505062e-50  2.52914755e-11  0.00000000e+00]
 [-4.32200063e-34 -2.52914755e-11  0.00000000e+00]
 [-1.97505062e-50  2.52914755e-11  0.00000000e+00]
 [ 1.97505062e-50 -2.52914755e-11  2.25900292e-32]]
stress =  [-9.91649190e-13 -1.29644884e-11  2.96272380e-11  0.00000000e+00
  0.00000000e+00  8.83183952e-35]
energy per atom =  -1.7483758408962327
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_oC4_63_c, while relaxed is A_hP2_194_c. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.