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 17:15:51      -54.110738        18.562842
BFGS:    1 17:15:52      -58.077042        11.509443
BFGS:    2 17:15:52      -60.362516         5.911858
BFGS:    3 17:15:52      -61.154692         4.205278
BFGS:    4 17:15:52      -61.535193         3.235922
BFGS:    5 17:15:52      -61.750855         2.385721
BFGS:    6 17:15:52      -61.878992         1.661953
BFGS:    7 17:15:52      -61.956932         1.047747
BFGS:    8 17:15:52      -62.008436         0.949245
BFGS:    9 17:15:52      -62.049606         1.022801
BFGS:   10 17:15:52      -62.089661         0.986915
BFGS:   11 17:15:52      -62.129347         0.849398
BFGS:   12 17:15:53      -62.166091         0.617706
BFGS:   13 17:15:53      -62.192196         0.311371
BFGS:   14 17:15:53      -62.201970         0.048792
BFGS:   15 17:15:54      -62.202564         0.062627
BFGS:   16 17:15:54      -62.202833         0.126908
BFGS:   17 17:15:54      -62.203299         0.047577
BFGS:   18 17:15:54      -62.203391         0.015888
BFGS:   19 17:15:55      -62.203412         0.001892
BFGS:   20 17:15:55      -62.203414         0.000682
BFGS:   21 17:15:55      -62.203414         0.000086
BFGS:   22 17:15:55      -62.203414         0.000004
BFGS:   23 17:15:55      -62.203414         0.000000
BFGS:   24 17:15:55      -62.203414         0.000000
Minimization converged after 24 steps.
Maximum force component: 6.227151015702258e-10 eV/Angstrom
Maximum stress component: 4.371526576077919e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Pd', 'Pd', 'Pd', 'Pd', 'Ti', 'Ti']
basis =  [[0.00000000e+00 0.00000000e+00 6.79250109e-01]
 [7.12049826e-34 3.83603779e-33 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([[3.2131986972862445, -1.574745329221695e-35, 1.4884092047623765e-32], [-1.5880191674756116e-35, 3.2131986972862445, 4.2015223672647435e-18], [1.932289439235702e-33, -1.6931148590855553e-17, 9.718040743068945]])
forces =  [[ 5.44578812e-32 -1.08491847e-27  6.22715102e-10]
 [-5.44578812e-32  1.08491847e-27 -6.22715102e-10]
 [ 7.42607471e-32 -1.08476005e-27  6.22715102e-10]
 [-7.67361053e-32  1.08491847e-27 -6.22715102e-10]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-4.37152658e-11 -4.37152658e-11 -2.07899326e-11  2.79231537e-26
 -3.15786928e-33  4.24136358e-48]
energy per atom =  -10.367235732779788
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0