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 13:48:01      -53.464816       17.2884
BFGS:    1 13:48:01      -56.254204       12.7532
BFGS:    2 13:48:01      -57.508557        9.6489
BFGS:    3 13:48:01      -58.438639        7.0929
BFGS:    4 13:48:01      -59.040172        5.0245
BFGS:    5 13:48:01      -59.403872        3.3657
BFGS:    6 13:48:01      -59.600593        2.0800
BFGS:    7 13:48:01      -59.690960        1.1033
BFGS:    8 13:48:01      -59.730682        0.7622
BFGS:    9 13:48:01      -59.762386        1.1122
BFGS:   10 13:48:01      -59.799360        1.3170
BFGS:   11 13:48:01      -59.840701        1.4493
BFGS:   12 13:48:01      -59.885112        1.5308
BFGS:   13 13:48:01      -59.931532        1.5683
BFGS:   14 13:48:01      -59.979638        1.5858
BFGS:   15 13:48:01      -60.027542        1.5374
BFGS:   16 13:48:01      -60.074379        1.4420
BFGS:   17 13:48:01      -60.118804        1.2749
BFGS:   18 13:48:01      -60.159382        1.0268
BFGS:   19 13:48:01      -60.192004        0.6212
BFGS:   20 13:48:01      -60.205151        0.3826
BFGS:   21 13:48:01      -60.211192        0.1402
BFGS:   22 13:48:01      -60.212544        0.0224
BFGS:   23 13:48:01      -60.212571        0.0052
BFGS:   24 13:48:01      -60.212571        0.0008
BFGS:   25 13:48:02      -60.212571        0.0001
BFGS:   26 13:48:02      -60.212571        0.0000
BFGS:   27 13:48:02      -60.212571        0.0000
BFGS:   28 13:48:02      -60.212571        0.0000
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