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_1959LowCutoff_Ba__MO_143487634619_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       -6.466415        0.2118
BFGS:    1 16:34:22       -6.468005        0.2019
BFGS:    2 16:34:22       -6.483754        0.0515
BFGS:    3 16:34:22       -6.485154        0.0373
BFGS:    4 16:34:22       -6.485324        0.0344
BFGS:    5 16:34:22       -6.485389        0.0287
BFGS:    6 16:34:22       -6.485514        0.0233
BFGS:    7 16:34:22       -6.485823        0.0310
BFGS:    8 16:34:22       -6.486385        0.0338
BFGS:    9 16:34:22       -6.487106        0.0412
BFGS:   10 16:34:22       -6.487584        0.0462
BFGS:   11 16:34:22       -6.487729        0.0386
BFGS:   12 16:34:22       -6.487781        0.0324
BFGS:   13 16:34:22       -6.487877        0.0280
BFGS:   14 16:34:22       -6.488077        0.0329
BFGS:   15 16:34:22       -6.488434        0.0334
BFGS:   16 16:34:22       -6.488838        0.0240
BFGS:   17 16:34:22       -6.489055        0.0111
BFGS:   18 16:34:22       -6.489094        0.0033
BFGS:   19 16:34:22       -6.489096        0.0027
BFGS:   20 16:34:22       -6.489097        0.0027
BFGS:   21 16:34:22       -6.489097        0.0025
BFGS:   22 16:34:22       -6.489098        0.0020
BFGS:   23 16:34:22       -6.489100        0.0012
BFGS:   24 16:34:23       -6.489101        0.0007
BFGS:   25 16:34:23       -6.489102        0.0002
BFGS:   26 16:34:23       -6.489102        0.0000
BFGS:   27 16:34:23       -6.489102        0.0000
BFGS:   28 16:34:23       -6.489102        0.0000
BFGS:   29 16:34:23       -6.489102        0.0000
Minimization converged after 29 steps.
Maximum force component: 5.966191567885081e-10 eV/Angstrom
Maximum stress component: 1.5119427884443025e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ba', 'Ba', 'Ba', 'Ba']
basis =  [[3.75974521e-37 6.66666667e-01 2.50000000e-01]
 [2.03322954e-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([[4.55038618994204, 1.8468395298337015e-37, 0.0], [1.7216524489081507e-36, 7.881500081514017, 0.0], [0.0, 0.0, 7.394245239363806]])
forces =  [[ 1.04069235e-33 -5.96619157e-10  9.11411093e-32]
 [ 1.75274500e-33  5.96619157e-10 -9.11411093e-32]
 [ 1.23239883e-33 -5.96619157e-10  9.11411093e-32]
 [ 1.75274500e-33  5.96619157e-10 -9.11411093e-32]]
stress =  [-1.24805191e-10 -5.99643621e-11  1.51194279e-10  0.00000000e+00
  0.00000000e+00 -1.07402240e-35]
energy per atom =  -1.6222754764352076
===============================================
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.