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 09:36:24     -166.485782         5.544351
BFGS:    1 09:36:24     -167.861128         4.620128
BFGS:    2 09:36:24     -168.338895         3.723906
BFGS:    3 09:36:24     -168.696111         2.841476
BFGS:    4 09:36:24     -168.953205         2.008233
BFGS:    5 09:36:24     -169.119462         1.228142
BFGS:    6 09:36:25     -169.205037         0.510127
BFGS:    7 09:36:25     -169.224236         0.427265
BFGS:    8 09:36:25     -169.227356         0.395484
BFGS:    9 09:36:25     -169.234420         0.175181
BFGS:   10 09:36:25     -169.235869         0.048422
BFGS:   11 09:36:25     -169.236073         0.007749
BFGS:   12 09:36:25     -169.236079         0.000711
BFGS:   13 09:36:25     -169.236079         0.000040
BFGS:   14 09:36:25     -169.236079         0.000013
BFGS:   15 09:36:25     -169.236079         0.000003
BFGS:   16 09:36:25     -169.236079         0.000000
BFGS:   17 09:36:25     -169.236079         0.000000
BFGS:   18 09:36:25     -169.236079         0.000000
Minimization converged after 18 steps.
Maximum force component: 5.366018169597814e-10 eV/Angstrom
Maximum stress component: 5.2242729534370674e-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 0.00000000e+00 0.00000000e+00]
 [1.00000000e+00 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 2.72597531e-53]
 [5.00000000e-01 0.00000000e+00 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 0.00000000e+00 5.00000000e-01]
 [3.33333333e-01 6.66666667e-01 2.50000000e-01]
 [6.66666667e-01 3.33333333e-01 7.50000000e-01]]
cellpar =  Cell([[5.6772676460907086, 2.1867807538969355e-18, -6.284987329851288e-38], [-2.8386338230453543, 4.916658005598033, 1.2398499776486177e-36], [1.7481316844127345e-36, 5.7746692666994766e-36, 9.192001500874238]])
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]
 [ 7.96495851e-26 -5.36601817e-10 -4.34317303e-31]
 [ 4.64710805e-10  2.68300908e-10  1.13300166e-31]
 [-4.64710805e-10  2.68300908e-10 -2.59646214e-31]
 [-1.53026550e-25  5.36601817e-10  1.31886959e-46]
 [-4.64710805e-10 -2.68300908e-10 -6.07989246e-47]
 [ 4.64710805e-10 -2.68300908e-10 -7.10880344e-47]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 1.53950998e-30  5.65623229e-31  2.07716971e-31]
 [-3.35893087e-30  1.93927964e-30  5.13824492e-67]]
stress =  [ 2.66960929e-11  2.66960929e-11  5.22427295e-11 -7.27292493e-34
  1.43473858e-48 -4.19421823e-27]
energy per atom =  -10.577254911091828
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0