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 10:05:12      -23.445371        13.315942
BFGS:    1 10:05:12      -24.081287        12.043882
BFGS:    2 10:05:13      -24.659073        10.660088
BFGS:    3 10:05:13      -25.158141         8.890724
BFGS:    4 10:05:13      -25.577770         7.078809
BFGS:    5 10:05:13      -25.910843         5.173124
BFGS:    6 10:05:13      -26.166275         3.576239
BFGS:    7 10:05:13      -26.355839         2.365051
BFGS:    8 10:05:13      -26.494207         1.427451
BFGS:    9 10:05:13      -26.592403         0.755561
BFGS:   10 10:05:13      -26.645446         0.355606
BFGS:   11 10:05:13      -26.648819         0.073772
BFGS:   12 10:05:13      -26.649229         0.054017
BFGS:   13 10:05:13      -26.649241         0.019457
BFGS:   14 10:05:13      -26.649243         0.000441
BFGS:   15 10:05:13      -26.649243         0.000026
BFGS:   16 10:05:13      -26.649243         0.000001
BFGS:   17 10:05:13      -26.649243         0.000000
Minimization converged after 17 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.3609887689819883e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Ti']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.1307068133456375, 1.2967335677225057e-34, -2.9030395454215165e-33], [-3.03759448803084e-35, 3.130706813345637, 1.3238426238494958e-16], [-1.5278092043607827e-32, 1.865476668730346e-16, 3.130706813312007]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 3.36098877e-10  3.36098877e-10  3.16612106e-10 -1.33092348e-26
 -1.82349117e-32  3.71870007e-49]
energy per atom =  -13.324621362919231
===============================================
==== 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 10:05:13      -25.881863         7.833182
BFGS:    1 10:05:13      -26.601284         2.341391
BFGS:    2 10:05:13      -26.635043         1.028026
BFGS:    3 10:05:13      -26.642932         0.308376
BFGS:    4 10:05:13      -26.645740         0.342492
BFGS:    5 10:05:14      -26.649178         0.086275
BFGS:    6 10:05:14      -26.649239         0.020458
BFGS:    7 10:05:14      -26.649243         0.000506
BFGS:    8 10:05:14      -26.649243         0.000009
BFGS:    9 10:05:14      -26.649243         0.000000
BFGS:   10 10:05:14      -26.649243         0.000000
Minimization converged after 10 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 9.583081487758277e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Ti']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.1307068132732385, -7.592821275880996e-35, -1.9278155392953256e-33], [1.0536943002486444e-34, 3.1307068132732394, -2.101695124111756e-18], [3.045966001575785e-35, -2.1380096015913852e-18, 3.1307068132690614]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-9.34099449e-11 -9.34099449e-11 -9.58308149e-11 -4.92694728e-26
 -5.03032047e-33 -1.86079282e-48]
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.