element(s):
['Al', 'Ti']
AFLOW prototype label:
AB_tP2_123_a_d
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['2.8557', '1.4735792']
Parameter values for parameter set 1:
['3.1966', '1.0295314']
model name:
MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Ti']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  123
cell =  [[2.8557, 0, 0], [0, 2.8557, 0], [0, 0, 4.2081]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 13:54:46       -8.978733        0.7465
BFGS:    1 13:54:46       -8.990622        0.5498
BFGS:    2 13:54:46       -9.002309        0.0742
BFGS:    3 13:54:46       -9.002479        0.0476
BFGS:    4 13:54:46       -9.002587        0.0574
BFGS:    5 13:54:46       -9.002966        0.0615
BFGS:    6 13:54:46       -9.003138        0.0355
BFGS:    7 13:54:46       -9.003188        0.0070
BFGS:    8 13:54:46       -9.003190        0.0009
BFGS:    9 13:54:46       -9.003190        0.0001
BFGS:   10 13:54:46       -9.003190        0.0000
BFGS:   11 13:54:46       -9.003190        0.0000
BFGS:   12 13:54:47       -9.003190        0.0000
Minimization converged after 12 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.169492637256491e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Ti']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.8413637297903636, 5.993898403602083e-36, 1.1953728582095834e-32], [-2.978976479912784e-36, 2.841363729790363, 1.4151408892428253e-18], [-4.3463488489304514e-33, 2.114523385968237e-18, 4.0994515146916966]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.16949264e-10 -2.16949264e-10 -1.46123621e-10  5.66112766e-26
  3.30687589e-35 -2.16080379e-50]
energy per atom =  -4.501595012499325
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Ti']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  123
cell =  [[3.1966, 0, 0], [0, 3.1966, 0], [0, 0, 3.291]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 13:54:48       -8.758820        0.4102
BFGS:    1 13:54:48       -8.761544        0.4278
BFGS:    2 13:54:48       -8.798435        0.6431
BFGS:    3 13:54:48       -8.853791        0.7066
BFGS:    4 13:54:48       -8.907400        0.5585
BFGS:    5 13:54:48       -8.946581        0.3442
BFGS:    6 13:54:48       -8.969752        0.1751
BFGS:    7 13:54:48       -8.981481        0.0955
BFGS:    8 13:54:48       -8.988502        0.0877
BFGS:    9 13:54:48       -8.995333        0.0977
BFGS:   10 13:54:48       -9.001448        0.0732
BFGS:   11 13:54:48       -9.002689        0.0502
BFGS:   12 13:54:48       -9.003148        0.0197
BFGS:   13 13:54:48       -9.003185        0.0085
BFGS:   14 13:54:48       -9.003189        0.0039
BFGS:   15 13:54:48       -9.003190        0.0010
BFGS:   16 13:54:48       -9.003190        0.0001
BFGS:   17 13:54:48       -9.003190        0.0000
BFGS:   18 13:54:48       -9.003190        0.0000
BFGS:   19 13:54:48       -9.003190        0.0000
Minimization converged after 19 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.0917663804249666e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Ti']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.841363731192525, -6.473999157902839e-35, 2.3277638988710572e-32], [2.906323878725066e-35, 2.8413637311925246, 4.793267905008436e-17], [1.7150794749139235e-32, 6.25136259355395e-17, 4.099451513382396]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [3.09176638e-10 3.09176638e-10 2.10446147e-10 2.56600060e-26
 5.39228833e-43 1.20097970e-58]
energy per atom =  -4.501595012499325
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0