element(s):
['Pd', 'Ti']
AFLOW prototype label:
A2B_tI6_139_e_a
Parameter names:
['a', 'c/a', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.2897', '2.6349211', '0.65869121']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Pd', 'Ti']
representative atom coordinates =  [[0.         0.         0.65869121]
 [0.         0.         0.        ]]
spacegroup =  139
cell =  [[3.2897, 0, 0], [0, 3.2897, 0], [0, 0, 8.6681]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 13:59:23      -54.110738        18.562842
BFGS:    1 13:59:23      -58.077042        11.509443
BFGS:    2 13:59:23      -60.362516         5.911858
BFGS:    3 13:59:23      -61.154692         4.205278
BFGS:    4 13:59:23      -61.535193         3.235922
BFGS:    5 13:59:23      -61.750855         2.385721
BFGS:    6 13:59:23      -61.878992         1.661953
BFGS:    7 13:59:23      -61.956932         1.047747
BFGS:    8 13:59:23      -62.008436         0.949245
BFGS:    9 13:59:23      -62.049606         1.022801
BFGS:   10 13:59:23      -62.089661         0.986915
BFGS:   11 13:59:23      -62.129347         0.849398
BFGS:   12 13:59:23      -62.166091         0.617706
BFGS:   13 13:59:23      -62.192196         0.311371
BFGS:   14 13:59:23      -62.201970         0.048792
BFGS:   15 13:59:23      -62.202564         0.062627
BFGS:   16 13:59:23      -62.202833         0.126908
BFGS:   17 13:59:23      -62.203299         0.047577
BFGS:   18 13:59:23      -62.203391         0.015888
BFGS:   19 13:59:23      -62.203412         0.001892
BFGS:   20 13:59:23      -62.203414         0.000682
BFGS:   21 13:59:23      -62.203414         0.000086
BFGS:   22 13:59:23      -62.203414         0.000004
BFGS:   23 13:59:23      -62.203414         0.000000
BFGS:   24 13:59:23      -62.203414         0.000000
Minimization converged after 24 steps.
Maximum force component: 6.226735896306691e-10 eV/Angstrom
Maximum stress component: 4.370480700401633e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Pd', 'Pd', 'Pd', 'Pd', 'Ti', 'Ti']
basis =  [[1.86369560e-33 0.00000000e+00 6.79250109e-01]
 [0.00000000e+00 0.00000000e+00 3.20749891e-01]
 [5.00000000e-01 5.00000000e-01 1.79250109e-01]
 [5.00000000e-01 5.00000000e-01 8.20749891e-01]
 [0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]]
cellpar =  Cell([[3.2131986972862463, -6.346792296496753e-37, -5.205744177361744e-32], [-1.0502797164202769e-35, 3.2131986972862467, -1.454270524573817e-16], [-2.7328827236195313e-32, -3.9099122716850846e-16, 9.718040743068954]])
forces =  [[-1.58422927e-31 -2.50526826e-26  6.22673590e-10]
 [-1.58422927e-31  2.50523657e-26 -6.22673590e-10]
 [-1.58422927e-31 -2.50525242e-26  6.22673590e-10]
 [-1.58422927e-31  2.50523657e-26 -6.22673590e-10]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-4.37048070e-11 -4.37048070e-11 -2.07789339e-11  1.71628710e-26
  3.15786928e-33 -2.12068179e-48]
energy per atom =  -10.367235732779791
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0