element(s):
['Pd', 'Ti']
AFLOW prototype label:
AB2_tI6_139_a_e
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:
['3.1125', '3.3622811', '0.33779994']
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.        ]
 [0.         0.         0.33779994]]
spacegroup =  139
cell =  [[3.1125, 0, 0], [0, 3.1125, 0], [0, 0, 10.4651]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:48:54      -53.464816        17.288440
BFGS:    1 15:48:54      -56.254204        12.753199
BFGS:    2 15:48:54      -57.508557         9.648908
BFGS:    3 15:48:54      -58.438639         7.092883
BFGS:    4 15:48:54      -59.040172         5.024489
BFGS:    5 15:48:54      -59.403872         3.365714
BFGS:    6 15:48:54      -59.600593         2.080014
BFGS:    7 15:48:54      -59.690960         1.103293
BFGS:    8 15:48:54      -59.730682         0.762224
BFGS:    9 15:48:54      -59.762386         1.112236
BFGS:   10 15:48:54      -59.799360         1.316968
BFGS:   11 15:48:54      -59.840701         1.449302
BFGS:   12 15:48:54      -59.885112         1.530834
BFGS:   13 15:48:54      -59.931532         1.568330
BFGS:   14 15:48:54      -59.979638         1.585810
BFGS:   15 15:48:54      -60.027542         1.537366
BFGS:   16 15:48:54      -60.074379         1.442018
BFGS:   17 15:48:54      -60.118804         1.274934
BFGS:   18 15:48:54      -60.159382         1.026758
BFGS:   19 15:48:54      -60.192004         0.621190
BFGS:   20 15:48:54      -60.205151         0.382555
BFGS:   21 15:48:54      -60.211192         0.140218
BFGS:   22 15:48:54      -60.212544         0.022364
BFGS:   23 15:48:54      -60.212571         0.005166
BFGS:   24 15:48:54      -60.212571         0.000803
BFGS:   25 15:48:54      -60.212571         0.000150
BFGS:   26 15:48:54      -60.212571         0.000005
BFGS:   27 15:48:54      -60.212571         0.000000
BFGS:   28 15:48:54      -60.212571         0.000000
Minimization converged after 28 steps.
Maximum force component: 3.056916696387158e-09 eV/Angstrom
Maximum stress component: 7.528233207677801e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Pd', 'Pd', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [4.66794776e-34 0.00000000e+00 3.41901195e-01]
 [0.00000000e+00 0.00000000e+00 6.58098805e-01]
 [5.00000000e-01 5.00000000e-01 8.41901195e-01]
 [5.00000000e-01 5.00000000e-01 1.58098805e-01]]
cellpar =  Cell([[3.077010169742832, 6.853960933523889e-35, -5.942473761209657e-32], [9.818196258072008e-35, 3.0770101697428296, -4.097889026045498e-17], [5.441226184799926e-32, -1.472585321004258e-16, 12.061548149940835]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-1.37904148e-41  3.73216655e-26 -3.05691670e-09]
 [ 1.37904148e-41 -3.73216655e-26  3.05691670e-09]
 [-1.37904148e-41  3.73216655e-26 -3.05691670e-09]
 [ 1.37904148e-41 -3.73216655e-26  3.05691670e-09]]
stress =  [-7.52823321e-11 -7.52823321e-11 -4.25677112e-11  5.08498556e-26
 -2.61106613e-42  3.11865676e-57]
energy per atom =  -10.035428579483233
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0