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 13:54:26      -23.445371       13.3159
BFGS:    1 13:54:26      -24.081287       12.0439
BFGS:    2 13:54:26      -24.659073       10.6601
BFGS:    3 13:54:26      -25.158141        8.8907
BFGS:    4 13:54:26      -25.577770        7.0788
BFGS:    5 13:54:26      -25.910843        5.1731
BFGS:    6 13:54:26      -26.166275        3.5762
BFGS:    7 13:54:26      -26.355839        2.3651
BFGS:    8 13:54:26      -26.494207        1.4275
BFGS:    9 13:54:26      -26.592403        0.7556
BFGS:   10 13:54:26      -26.645446        0.3556
BFGS:   11 13:54:26      -26.648819        0.0738
BFGS:   12 13:54:26      -26.649229        0.0540
BFGS:   13 13:54:26      -26.649241        0.0195
BFGS:   14 13:54:26      -26.649243        0.0004
BFGS:   15 13:54:26      -26.649243        0.0000
BFGS:   16 13:54:26      -26.649243        0.0000
BFGS:   17 13:54:26      -26.649243        0.0000
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 13:54:31      -25.881863        7.8332
BFGS:    1 13:54:31      -26.601284        2.3414
BFGS:    2 13:54:31      -26.635043        1.0280
BFGS:    3 13:54:31      -26.642932        0.3084
BFGS:    4 13:54:31      -26.645740        0.3425
BFGS:    5 13:54:31      -26.649178        0.0863
BFGS:    6 13:54:31      -26.649239        0.0205
BFGS:    7 13:54:31      -26.649243        0.0005
BFGS:    8 13:54:31      -26.649243        0.0000
BFGS:    9 13:54:31      -26.649243        0.0000
BFGS:   10 13:54:31      -26.649243        0.0000
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.