element(s):
['Pd', 'Ti']
AFLOW prototype label:
A3B_hP16_194_gh_ac
Parameter names:
['a', 'c/a', 'x4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.5558', '1.6459196', '0.83327078']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Pd', 'Pd', 'Ti', 'Ti']
representative atom coordinates =  [[0.5        0.         0.        ]
 [0.83327078 0.66654156 0.25      ]
 [0.         0.         0.        ]
 [0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[5.5558, 0, 0], [-2.7779, 4.8114639383456, 0], [0, 0, 9.1444]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:13:31     -166.485782         5.544351
BFGS:    1 16:13:31     -167.861128         4.620128
BFGS:    2 16:13:31     -168.338895         3.723906
BFGS:    3 16:13:31     -168.696111         2.841476
BFGS:    4 16:13:31     -168.953205         2.008233
BFGS:    5 16:13:32     -169.119462         1.228142
BFGS:    6 16:13:32     -169.205037         0.510127
BFGS:    7 16:13:32     -169.224236         0.427265
BFGS:    8 16:13:32     -169.227356         0.395484
BFGS:    9 16:13:33     -169.234420         0.175181
BFGS:   10 16:13:33     -169.235869         0.048422
BFGS:   11 16:13:33     -169.236073         0.007749
BFGS:   12 16:13:33     -169.236079         0.000711
BFGS:   13 16:13:34     -169.236079         0.000040
BFGS:   14 16:13:34     -169.236079         0.000013
BFGS:   15 16:13:34     -169.236079         0.000003
BFGS:   16 16:13:34     -169.236079         0.000000
BFGS:   17 16:13:34     -169.236079         0.000000
BFGS:   18 16:13:35     -169.236079         0.000000
Minimization converged after 18 steps.
Maximum force component: 5.366852661339495e-10 eV/Angstrom
Maximum stress component: 5.223933194362754e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[5.00000000e-01 3.13372204e-34 0.00000000e+00]
 [1.00000000e+00 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 3.13362998e-34 5.00000000e-01]
 [1.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [8.27101674e-01 6.54203349e-01 2.50000000e-01]
 [3.45796651e-01 1.72898326e-01 2.50000000e-01]
 [8.27101674e-01 1.72898326e-01 2.50000000e-01]
 [1.72898326e-01 3.45796651e-01 7.50000000e-01]
 [6.54203349e-01 8.27101674e-01 7.50000000e-01]
 [1.72898326e-01 8.27101674e-01 7.50000000e-01]
 [0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 4.88403310e-53 5.00000000e-01]
 [3.33333333e-01 6.66666667e-01 2.50000000e-01]
 [6.66666667e-01 3.33333333e-01 7.50000000e-01]]
cellpar =  Cell([[5.677267646090704, 7.139841224230083e-18, -3.2789298938120807e-37], [-2.838633823045352, 4.916658005598029, -9.530810562898862e-37], [1.527517669394612e-36, 9.052342147673617e-38, 9.19200150087424]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-1.90674557e-26 -5.36685266e-10 -2.64367054e-31]
 [ 4.64783074e-10  2.68342633e-10  5.85384191e-31]
 [-4.64783074e-10  2.68342633e-10 -2.07716971e-31]
 [ 1.90674557e-26  5.36685266e-10 -1.21930838e-46]
 [-4.64783074e-10 -2.68342633e-10  8.78091614e-47]
 [ 4.64783074e-10 -2.68342633e-10  3.41216761e-47]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-4.55012632e-68 -2.69648601e-69 -2.73808735e-31]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [ 2.66859572e-11  2.66859572e-11  5.22393319e-11  7.27292493e-34
  1.25970755e-33 -2.11085560e-27]
energy per atom =  -10.577254911091835
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0