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 15:26:00       -8.978713        0.7467
BFGS:    1 15:26:00       -8.990608        0.5499
BFGS:    2 15:26:00       -9.002300        0.0742
BFGS:    3 15:26:00       -9.002470        0.0477
BFGS:    4 15:26:00       -9.002578        0.0574
BFGS:    5 15:26:00       -9.002958        0.0616
BFGS:    6 15:26:00       -9.003130        0.0355
BFGS:    7 15:26:00       -9.003179        0.0070
BFGS:    8 15:26:00       -9.003182        0.0009
BFGS:    9 15:26:00       -9.003182        0.0001
BFGS:   10 15:26:00       -9.003182        0.0000
BFGS:   11 15:26:00       -9.003182        0.0000
BFGS:   12 15:26:00       -9.003182        0.0000
Minimization converged after 12 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.1729282572824777e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Ti']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.8413675089564703, -1.3462962506170022e-34, 2.265126609509384e-33], [-2.715071882253676e-35, 2.8413675089564703, -8.322392923089071e-18], [-2.1429611669210644e-32, -1.2151317604280031e-17, 4.099418418794811]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.17292826e-10 -2.17292826e-10 -1.46390823e-10 -7.71889394e-26
 -1.05820742e-33 -5.85644670e-49]
energy per atom =  -4.501590896726016
===============================================
==== 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 15:26:08       -8.758820        0.4102
BFGS:    1 15:26:08       -8.761544        0.4278
BFGS:    2 15:26:08       -8.798435        0.6431
BFGS:    3 15:26:08       -8.853793        0.7066
BFGS:    4 15:26:08       -8.907402        0.5585
BFGS:    5 15:26:08       -8.946582        0.3442
BFGS:    6 15:26:08       -8.969752        0.1751
BFGS:    7 15:26:08       -8.981479        0.0955
BFGS:    8 15:26:09       -8.988499        0.0877
BFGS:    9 15:26:09       -8.995329        0.0977
BFGS:   10 15:26:09       -9.001442        0.0731
BFGS:   11 15:26:09       -9.002680        0.0502
BFGS:   12 15:26:09       -9.003140        0.0197
BFGS:   13 15:26:09       -9.003177        0.0085
BFGS:   14 15:26:09       -9.003181        0.0039
BFGS:   15 15:26:09       -9.003182        0.0010
BFGS:   16 15:26:09       -9.003182        0.0001
BFGS:   17 15:26:09       -9.003182        0.0000
BFGS:   18 15:26:09       -9.003182        0.0000
BFGS:   19 15:26:09       -9.003182        0.0000
Minimization converged after 19 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.095830531384504e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Ti']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.841367510360181, 9.022931437440761e-34, 2.559158294738841e-35], [5.964840340013017e-34, 2.841367510360182, 9.641081286583758e-18], [-1.458115133941756e-34, 8.021874266678938e-18, 4.099418417484893]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 3.09583053e-10  3.09583053e-10  2.10941805e-10  1.34867907e-26
 -4.60636682e-45  1.20287563e-59]
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