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_1959HighCutoff_Ba__MO_676977998912_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       -7.088015        0.0347
BFGS:    1 16:34:22       -7.088080        0.0337
BFGS:    2 16:34:22       -7.089781        0.0368
BFGS:    3 16:34:22       -7.089828        0.0388
BFGS:    4 16:34:22       -7.090457        0.0536
BFGS:    5 16:34:22       -7.091038        0.0551
BFGS:    6 16:34:22       -7.091584        0.0407
BFGS:    7 16:34:22       -7.091735        0.0309
BFGS:    8 16:34:22       -7.091782        0.0321
BFGS:    9 16:34:22       -7.091832        0.0309
BFGS:   10 16:34:22       -7.091945        0.0265
BFGS:   11 16:34:22       -7.092137        0.0194
BFGS:   12 16:34:22       -7.092343        0.0139
BFGS:   13 16:34:22       -7.092463        0.0061
BFGS:   14 16:34:22       -7.092488        0.0036
BFGS:   15 16:34:22       -7.092489        0.0029
BFGS:   16 16:34:22       -7.092490        0.0029
BFGS:   17 16:34:22       -7.092491        0.0026
BFGS:   18 16:34:22       -7.092492        0.0019
BFGS:   19 16:34:22       -7.092494        0.0009
BFGS:   20 16:34:22       -7.092495        0.0005
BFGS:   21 16:34:22       -7.092495        0.0001
BFGS:   22 16:34:22       -7.092495        0.0000
BFGS:   23 16:34:22       -7.092495        0.0000
BFGS:   24 16:34:22       -7.092495        0.0000
BFGS:   25 16:34:22       -7.092495        0.0000
Minimization converged after 25 steps.
Maximum force component: 1.486365940912671e-10 eV/Angstrom
Maximum stress component: 8.241953233061926e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ba', 'Ba', 'Ba', 'Ba']
basis =  [[0.00000000e+00 6.66666667e-01 2.50000000e-01]
 [1.24713838e-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([[4.4772901073285, 7.689021553439786e-38, 0.0], [-1.4410168959519882e-36, 7.7548939446572955, 0.0], [0.0, 0.0, 7.313875645457419]])
forces =  [[-1.37967153e-32 -1.48636594e-10 -2.25376194e-32]
 [ 1.37967153e-32  1.48636594e-10 -2.25376194e-32]
 [-1.37967153e-32 -1.48636594e-10  3.38064291e-32]
 [ 1.37967153e-32  1.48636594e-10 -4.50752388e-32]]
stress =  [-7.73938098e-12 -8.24195323e-12 -2.21669233e-12  0.00000000e+00
  0.00000000e+00  3.15643296e-48]
energy per atom =  -1.7731236956088512
===============================================
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.