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 09:41:18       -6.987983         0.064302
BFGS:    1 09:41:18       -6.988131         0.062043
BFGS:    2 09:41:18       -6.990369         0.020011
BFGS:    3 09:41:18       -6.990408         0.021720
BFGS:    4 09:41:18       -6.990750         0.036802
BFGS:    5 09:41:18       -6.991230         0.047817
BFGS:    6 09:41:18       -6.992004         0.055655
BFGS:    7 09:41:18       -6.992524         0.046368
BFGS:    8 09:41:18       -6.992724         0.031197
BFGS:    9 09:41:18       -6.992773         0.030679
BFGS:   10 09:41:18       -6.992815         0.030221
BFGS:   11 09:41:18       -6.992933         0.026334
BFGS:   12 09:41:18       -6.993113         0.017996
BFGS:   13 09:41:18       -6.993335         0.014576
BFGS:   14 09:41:18       -6.993470         0.006293
BFGS:   15 09:41:18       -6.993496         0.003458
BFGS:   16 09:41:18       -6.993498         0.002809
BFGS:   17 09:41:18       -6.993499         0.002755
BFGS:   18 09:41:18       -6.993500         0.002125
BFGS:   19 09:41:18       -6.993502         0.001391
BFGS:   20 09:41:18       -6.993503         0.000618
BFGS:   21 09:41:18       -6.993503         0.000235
BFGS:   22 09:41:18       -6.993503         0.000027
BFGS:   23 09:41:18       -6.993503         0.000002
BFGS:   24 09:41:18       -6.993503         0.000000
BFGS:   25 09:41:18       -6.993503         0.000000
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.