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_2016_AlTi__MO_618133763375_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 15:52:03       -8.978713         0.746688
BFGS:    1 15:52:03       -8.990608         0.549914
BFGS:    2 15:52:03       -9.002300         0.074207
BFGS:    3 15:52:03       -9.002470         0.047658
BFGS:    4 15:52:03       -9.002578         0.057442
BFGS:    5 15:52:03       -9.002958         0.061555
BFGS:    6 15:52:03       -9.003130         0.035473
BFGS:    7 15:52:03       -9.003179         0.006984
BFGS:    8 15:52:03       -9.003182         0.000930
BFGS:    9 15:52:03       -9.003182         0.000059
BFGS:   10 15:52:03       -9.003182         0.000010
BFGS:   11 15:52:03       -9.003182         0.000000
BFGS:   12 15:52:03       -9.003182         0.000000
Minimization converged after 12 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.172939551604204e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Ti']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.84136750895647, -1.3625585844281773e-34, 1.95181880363768e-32], [-3.0710509934694685e-35, 2.8413675089564685, -3.3849468098238675e-18], [8.649984657065698e-33, -4.9042805702243505e-18, 4.0994184187948095]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.17293955e-10 -2.17293955e-10 -1.46392215e-10 -4.31231813e-26
 -4.96034729e-35 -1.52604261e-50]
energy per atom =  -4.501590896726014
===============================================
==== 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 15:52:04       -8.758820         0.410161
BFGS:    1 15:52:04       -8.761544         0.427802
BFGS:    2 15:52:04       -8.798435         0.643134
BFGS:    3 15:52:04       -8.853793         0.706632
BFGS:    4 15:52:04       -8.907402         0.558476
BFGS:    5 15:52:04       -8.946582         0.344165
BFGS:    6 15:52:04       -8.969752         0.175133
BFGS:    7 15:52:04       -8.981479         0.095497
BFGS:    8 15:52:04       -8.988499         0.087663
BFGS:    9 15:52:05       -8.995329         0.097690
BFGS:   10 15:52:05       -9.001442         0.073137
BFGS:   11 15:52:05       -9.002680         0.050238
BFGS:   12 15:52:05       -9.003140         0.019663
BFGS:   13 15:52:05       -9.003177         0.008479
BFGS:   14 15:52:05       -9.003181         0.003914
BFGS:   15 15:52:05       -9.003182         0.000975
BFGS:   16 15:52:05       -9.003182         0.000053
BFGS:   17 15:52:05       -9.003182         0.000009
BFGS:   18 15:52:05       -9.003182         0.000000
BFGS:   19 15:52:05       -9.003182         0.000000
Minimization converged after 19 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.0958342861122564e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Ti']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.841367510360182, -1.671362959017771e-35, -4.680537720514184e-32], [3.4915608894908735e-35, 2.8413675103601816, -3.107382990066977e-17], [-8.680650793434852e-33, -3.6883894922816015e-17, 4.099418417484894]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 3.09583429e-10  3.09583429e-10  2.10942288e-10  5.99022363e-27
  4.13362245e-36 -6.09583351e-52]
energy per atom =  -4.501590896726014
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0