element(s):
['Pd', 'Ti']
AFLOW prototype label:
A2B_oI6_71_e_a
Parameter names:
['a', 'b/a', 'c/a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['8.6976', '0.38747471', '0.36961921', '0.34142748']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Pd', 'Ti']
representative atom coordinates =  [[0.34142748 0.         0.        ]
 [0.         0.         0.        ]]
spacegroup =  71
cell =  [[8.6976, 0, 0], [0, 3.2148, 0], [0, 0, 3.3701]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 14:44:19      -54.452152        18.211603
BFGS:    1 14:44:19      -58.290096        11.418508
BFGS:    2 14:44:19      -60.467546         6.023850
BFGS:    3 14:44:19      -61.312384         3.918567
BFGS:    4 14:44:19      -61.673364         2.956987
BFGS:    5 14:44:19      -61.867579         2.104892
BFGS:    6 14:44:19      -61.979719         1.371620
BFGS:    7 14:44:19      -62.049041         1.247052
BFGS:    8 14:44:19      -62.099788         1.373710
BFGS:    9 14:44:20      -62.145887         1.344377
BFGS:   10 14:44:20      -62.192280         1.138375
BFGS:   11 14:44:20      -62.230146         0.776880
BFGS:   12 14:44:20      -62.251314         0.323555
BFGS:   13 14:44:20      -62.254546         0.205697
BFGS:   14 14:44:20      -62.257820         0.353422
BFGS:   15 14:44:20      -62.261055         0.458529
BFGS:   16 14:44:20      -62.271019         0.703427
BFGS:   17 14:44:20      -62.283558         0.893134
BFGS:   18 14:44:20      -62.296869         1.021908
BFGS:   19 14:44:20      -62.311321         1.110384
BFGS:   20 14:44:20      -62.326651         1.136420
BFGS:   21 14:44:20      -62.342982         1.102579
BFGS:   22 14:44:20      -62.360370         1.051605
BFGS:   23 14:44:20      -62.378815         0.885478
BFGS:   24 14:44:20      -62.396909         0.512370
BFGS:   25 14:44:20      -62.403815         0.080934
BFGS:   26 14:44:20      -62.404237         0.029054
BFGS:   27 14:44:20      -62.404291         0.009571
BFGS:   28 14:44:20      -62.404294         0.002257
BFGS:   29 14:44:21      -62.404294         0.001055
BFGS:   30 14:44:21      -62.404294         0.000302
BFGS:   31 14:44:21      -62.404294         0.000017
BFGS:   32 14:44:21      -62.404294         0.000001
BFGS:   33 14:44:21      -62.404294         0.000000
BFGS:   34 14:44:21      -62.404294         0.000000
Minimization converged after 34 steps.
Maximum force component: 1.2647627607357105e-10 eV/Angstrom
Maximum stress component: 1.0468282939942673e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Pd', 'Pd', 'Pd', 'Pd', 'Ti', 'Ti']
basis =  [[3.21786857e-01 1.27893757e-35 0.00000000e+00]
 [6.78213143e-01 3.87921784e-33 6.74018161e-17]
 [8.21786857e-01 5.00000000e-01 5.00000000e-01]
 [1.78213143e-01 5.00000000e-01 5.00000000e-01]
 [0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]]
cellpar =  Cell([[9.067414092025626, -5.341503933034644e-32, -5.176138306773293e-15], [0.0, 2.995485857151142, 2.3438319464108162e-17], [0.0, 2.55102375251992e-17, 3.689531418974716]])
forces =  [[ 1.26476276e-10 -7.45056440e-43 -7.21990516e-26]
 [-1.26476276e-10  7.45056440e-43  7.21990516e-26]
 [ 1.26476276e-10 -7.45056440e-43 -7.21990516e-26]
 [-1.26476276e-10 -3.69222138e-32  7.21990516e-26]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-6.21708264e-11 -3.57202483e-11 -1.04682829e-10  0.00000000e+00
  0.00000000e+00  0.00000000e+00]
energy per atom =  -10.400715657291459
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0