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:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== 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 09:41:46      -56.248387        14.247796
BFGS:    1 09:41:46      -58.244480        13.143910
BFGS:    2 09:41:46      -60.005392        11.512798
BFGS:    3 09:41:46      -61.462713         9.247456
BFGS:    4 09:41:46      -62.534451         6.268597
BFGS:    5 09:41:46      -63.135786         2.524496
BFGS:    6 09:41:46      -63.246648         1.060235
BFGS:    7 09:41:46      -63.263853         0.495665
BFGS:    8 09:41:46      -63.282729         0.223406
BFGS:    9 09:41:46      -63.285651         0.101586
BFGS:   10 09:41:46      -63.285802         0.014619
BFGS:   11 09:41:46      -63.285804         0.001361
BFGS:   12 09:41:46      -63.285804         0.000113
BFGS:   13 09:41:46      -63.285804         0.000031
BFGS:   14 09:41:46      -63.285804         0.000002
BFGS:   15 09:41:46      -63.285804         0.000000
BFGS:   16 09:41:46      -63.285804         0.000000
BFGS:   17 09:41:46      -63.285804         0.000000
Minimization converged after 17 steps.
Maximum force component: 3.851960463734751e-10 eV/Angstrom
Maximum stress component: 7.805898823779022e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ba', 'Ba', 'Ba', 'Ba']
basis =  [[4.84303673e-36 6.66666667e-01 2.50000000e-01]
 [2.59785091e-35 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([[4.1820167076456825, -1.8023848833665451e-35, 0.0], [8.362230864894293e-36, 7.243465415891043, 0.0], [0.0, 0.0, 6.829340915751828]])
forces =  [[-5.15473357e-32  3.85196046e-10  0.00000000e+00]
 [-3.22170848e-32 -3.85196046e-10  0.00000000e+00]
 [-6.44341696e-33  3.85196046e-10  0.00000000e+00]
 [-5.15473357e-32 -3.85196046e-10  0.00000000e+00]]
stress =  [ 9.05918937e-12  4.81605143e-11 -7.80589882e-11  0.00000000e+00
  0.00000000e+00  1.56338564e-46]
energy per atom =  -15.821450942621082
===============================================
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.