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 15:44:46       -7.088015         0.034664
BFGS:    1 15:44:46       -7.088080         0.033673
BFGS:    2 15:44:46       -7.089781         0.036817
BFGS:    3 15:44:46       -7.089828         0.038762
BFGS:    4 15:44:46       -7.090457         0.053592
BFGS:    5 15:44:46       -7.091038         0.055122
BFGS:    6 15:44:46       -7.091584         0.040715
BFGS:    7 15:44:46       -7.091735         0.030946
BFGS:    8 15:44:46       -7.091782         0.032124
BFGS:    9 15:44:46       -7.091832         0.030862
BFGS:   10 15:44:46       -7.091945         0.026483
BFGS:   11 15:44:46       -7.092137         0.019369
BFGS:   12 15:44:46       -7.092343         0.013938
BFGS:   13 15:44:46       -7.092463         0.006107
BFGS:   14 15:44:46       -7.092488         0.003585
BFGS:   15 15:44:46       -7.092489         0.002892
BFGS:   16 15:44:46       -7.092490         0.002875
BFGS:   17 15:44:46       -7.092491         0.002605
BFGS:   18 15:44:46       -7.092492         0.001932
BFGS:   19 15:44:46       -7.092494         0.000932
BFGS:   20 15:44:46       -7.092495         0.000520
BFGS:   21 15:44:46       -7.092495         0.000108
BFGS:   22 15:44:46       -7.092495         0.000009
BFGS:   23 15:44:46       -7.092495         0.000000
BFGS:   24 15:44:46       -7.092495         0.000000
BFGS:   25 15:44:46       -7.092495         0.000000
Minimization converged after 25 steps.
Maximum force component: 1.4863657689157487e-10 eV/Angstrom
Maximum stress component: 8.241952129610065e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ba', 'Ba', 'Ba', 'Ba']
basis =  [[3.52648305e-37 6.66666667e-01 2.50000000e-01]
 [7.44429924e-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([[4.477290107328501, -1.4839792829990175e-37, 0.0], [1.760026904072402e-36, 7.754893944657294, 0.0], [0.0, 0.0, 7.313875645457422]])
forces =  [[ 6.89835767e-33 -1.48636577e-10  4.50752388e-32]
 [ 1.03475365e-32  1.48636577e-10 -4.50752388e-32]
 [ 1.72458942e-33 -1.48636577e-10  0.00000000e+00]
 [ 1.37967153e-32  1.48636577e-10  0.00000000e+00]]
stress =  [-7.73937886e-12 -8.24195213e-12 -2.21667146e-12  0.00000000e+00
  0.00000000e+00  1.77500412e-34]
energy per atom =  -1.7731236956088525
===============================================
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.