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 18:12:16      -54.110738       18.5628
BFGS:    1 18:12:16      -58.077042       11.5094
BFGS:    2 18:12:16      -60.362516        5.9119
BFGS:    3 18:12:16      -61.154692        4.2053
BFGS:    4 18:12:16      -61.535193        3.2359
BFGS:    5 18:12:16      -61.750855        2.3857
BFGS:    6 18:12:16      -61.878992        1.6620
BFGS:    7 18:12:16      -61.956932        1.0477
BFGS:    8 18:12:16      -62.008436        0.9492
BFGS:    9 18:12:16      -62.049606        1.0228
BFGS:   10 18:12:16      -62.089661        0.9869
BFGS:   11 18:12:16      -62.129347        0.8494
BFGS:   12 18:12:16      -62.166091        0.6177
BFGS:   13 18:12:16      -62.192196        0.3114
BFGS:   14 18:12:16      -62.201970        0.0488
BFGS:   15 18:12:16      -62.202564        0.0626
BFGS:   16 18:12:16      -62.202833        0.1269
BFGS:   17 18:12:16      -62.203299        0.0476
BFGS:   18 18:12:16      -62.203391        0.0159
BFGS:   19 18:12:16      -62.203412        0.0019
BFGS:   20 18:12:16      -62.203414        0.0007
BFGS:   21 18:12:16      -62.203414        0.0001
BFGS:   22 18:12:16      -62.203414        0.0000
BFGS:   23 18:12:16      -62.203414        0.0000
BFGS:   24 18:12:16      -62.203414        0.0000
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