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:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== 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 14:52:05      -23.445371        13.315942
BFGS:    1 14:52:05      -24.081287        12.043882
BFGS:    2 14:52:05      -24.659073        10.660088
BFGS:    3 14:52:05      -25.158141         8.890724
BFGS:    4 14:52:05      -25.577770         7.078809
BFGS:    5 14:52:05      -25.910843         5.173124
BFGS:    6 14:52:05      -26.166275         3.576239
BFGS:    7 14:52:05      -26.355839         2.365051
BFGS:    8 14:52:05      -26.494207         1.427451
BFGS:    9 14:52:05      -26.592403         0.755561
BFGS:   10 14:52:05      -26.645446         0.355606
BFGS:   11 14:52:05      -26.648819         0.073772
BFGS:   12 14:52:05      -26.649229         0.054017
BFGS:   13 14:52:05      -26.649241         0.019457
BFGS:   14 14:52:05      -26.649243         0.000441
BFGS:   15 14:52:05      -26.649243         0.000026
BFGS:   16 14:52:05      -26.649243         0.000001
BFGS:   17 14:52:05      -26.649243         0.000000
Minimization converged after 17 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.360965251198318e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Ti']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.1307068133456384, -1.9834355589415813e-34, -1.5011399875179175e-32], [4.710115765010387e-36, 3.1307068133456366, 2.301593738517461e-17], [3.1574423969047584e-33, 3.1893961364409244e-17, 3.130706813312005]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 3.36096525e-10  3.36096525e-10  3.16608315e-10  1.15097167e-27
 -1.96545281e-44 -2.20228804e-60]
energy per atom =  -13.32462136291923
===============================================
==== 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 14:52:06      -25.881863         7.833182
BFGS:    1 14:52:06      -26.601284         2.341391
BFGS:    2 14:52:06      -26.635043         1.028026
BFGS:    3 14:52:06      -26.642932         0.308376
BFGS:    4 14:52:06      -26.645740         0.342492
BFGS:    5 14:52:06      -26.649178         0.086275
BFGS:    6 14:52:06      -26.649239         0.020458
BFGS:    7 14:52:06      -26.649243         0.000506
BFGS:    8 14:52:06      -26.649243         0.000009
BFGS:    9 14:52:06      -26.649243         0.000000
BFGS:   10 14:52:06      -26.649243         0.000000
Minimization converged after 10 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 9.582755856907376e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Ti']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.130706813273238, -1.2429482136246338e-34, -2.8663885079157395e-33], [-5.738243751279285e-35, 3.13070681327324, 9.438514953252844e-18], [3.0459660015757877e-35, 9.561993460723065e-18, 3.1307068132690627]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-9.34079404e-11 -9.34079404e-11 -9.58275586e-11  1.88341826e-26
 -1.25758012e-33  5.61691679e-50]
energy per atom =  -13.324621362919238
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_tP2_123_a_d, while relaxed is AB_cP2_221_a_b. Skipping parameter set 0.
Prototype label changed during relaxation: test template prototype is AB_tP2_123_a_d, while relaxed is AB_cP2_221_a_b. Skipping parameter set 1.
No parameter sets in this group successfully added a property instance. Skipping this group.