element(s):
['Al', 'Ti']
AFLOW prototype label:
AB3_hP8_194_c_h
Parameter names:
['a', 'c/a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.8781', '0.80422245', '0.83045666']
model name:
MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_002
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Ti']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]
 [0.83045666 0.66091332 0.25      ]]
spacegroup =  194
cell =  [[5.8781, 0, 0], [-2.93905, 5.0905839259853, 0], [0, 0, 4.7273]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 21:08:12      -38.101989         0.606038
BFGS:    1 21:08:12      -38.119136         0.564562
BFGS:    2 21:08:12      -38.182082         0.311174
BFGS:    3 21:08:12      -38.194977         0.178593
BFGS:    4 21:08:12      -38.198072         0.158271
BFGS:    5 21:08:12      -38.205519         0.014390
BFGS:    6 21:08:13      -38.205548         0.008605
BFGS:    7 21:08:13      -38.205551         0.009634
BFGS:    8 21:08:13      -38.205558         0.010417
BFGS:    9 21:08:13      -38.205570         0.009521
BFGS:   10 21:08:13      -38.205582         0.005771
BFGS:   11 21:08:13      -38.205588         0.001680
BFGS:   12 21:08:13      -38.205589         0.000400
BFGS:   13 21:08:13      -38.205589         0.000034
BFGS:   14 21:08:13      -38.205589         0.000003
BFGS:   15 21:08:13      -38.205589         0.000000
BFGS:   16 21:08:13      -38.205589         0.000000
Minimization converged after 16 steps.
Maximum force component: 7.959966620457915e-10 eV/Angstrom
Maximum stress component: 7.711777570429961e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]
 [0.82926844 0.6585369  0.25      ]
 [0.3414631  0.17073156 0.25      ]
 [0.82926844 0.17073156 0.25      ]
 [0.17073155 0.34146311 0.75      ]
 [0.65853689 0.82926845 0.75      ]
 [0.17073155 0.82926845 0.75      ]]
cellpar =  Cell([[5.8045446893615384, 5.147236225376205e-19, 7.09029524079685e-39], [-2.9022723446807692, 5.026883158389146, 3.552717741271321e-39], [7.269074504498093e-37, 2.1048088634387507e-36, 4.654556452208517]])
forces =  [[-3.10034994e-31  2.06537062e-31 -8.70836065e-71]
 [ 3.15997206e-31 -2.16863916e-31  7.97851686e-71]
 [-2.41336082e-25  7.95996662e-10 -1.91239459e-32]
 [-6.89353331e-10 -3.97998331e-10  9.56197296e-33]
 [ 6.89353331e-10 -3.97998331e-10  1.19524662e-33]
 [ 2.93034871e-25 -7.95996662e-10  4.78098648e-33]
 [ 6.89353331e-10  3.97998331e-10  1.40401654e-48]
 [-6.89353331e-10  3.97998331e-10 -1.19524662e-33]]
stress =  [-7.71177757e-11 -7.71177757e-11 -1.92662633e-11  3.51198060e-34
  8.57282583e-48  1.03223738e-26]
energy per atom =  -4.7756986346207295
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0