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:
EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000
==== 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 13:54:35       -8.681518        1.5352
BFGS:    1 13:54:35       -8.754305        0.9622
BFGS:    2 13:54:35       -8.792801        0.4223
BFGS:    3 13:54:35       -8.796152        0.1055
BFGS:    4 13:54:35       -8.796459        0.0942
BFGS:    5 13:54:35       -8.798551        0.0100
BFGS:    6 13:54:35       -8.798556        0.0009
BFGS:    7 13:54:35       -8.798556        0.0000
BFGS:    8 13:54:35       -8.798556        0.0000
BFGS:    9 13:54:35       -8.798556        0.0000
Minimization converged after 9 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.9960002673182055e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Ti']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.7622742742377238, -5.0488699318465854e-36, -1.7742855090418347e-32], [-1.0987132206461914e-35, 2.7622742742377246, -1.2786752273981287e-18], [4.4595811510630484e-33, -1.8753831293163033e-18, 4.152120317492868]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 1.94208165e-11  1.94208165e-11  1.99600027e-11 -7.70314385e-27
 -1.34336412e-34  3.73328663e-50]
energy per atom =  -4.399278212707307
===============================================
==== 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 13:54:37       -8.542042        0.2478
BFGS:    1 13:54:37       -8.543621        0.1546
BFGS:    2 13:54:37       -8.544443        0.0290
BFGS:    3 13:54:37       -8.544463        0.0259
BFGS:    4 13:54:37       -8.545222        0.1106
BFGS:    5 13:54:37       -8.547040        0.2682
BFGS:    6 13:54:37       -8.548659        0.4692
BFGS:    7 13:54:37       -8.552090        0.7587
BFGS:    8 13:54:38       -8.558432        1.0217
BFGS:    9 13:54:38       -8.567170        1.2590
BFGS:   10 13:54:38       -8.577529        1.4717
BFGS:   11 13:54:38       -8.588138        1.6627
BFGS:   12 13:54:38       -8.605426        1.7694
BFGS:   13 13:54:38       -8.632590        1.7543
BFGS:   14 13:54:38       -8.676326        1.5789
BFGS:   15 13:54:38       -8.748714        0.9623
BFGS:   16 13:54:38       -8.797487        0.0601
BFGS:   17 13:54:38       -8.798552        0.0079
BFGS:   18 13:54:38       -8.798556        0.0005
BFGS:   19 13:54:38       -8.798556        0.0000
BFGS:   20 13:54:38       -8.798556        0.0000
Minimization converged after 20 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 7.295048836807153e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Ti']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.76227427428528, -1.3850013897541703e-34, 1.9754785707921242e-33], [-7.362121253158984e-35, 2.7622742742852813, -1.0621783669369559e-16], [-1.4312174059314868e-33, -1.2491141808711452e-16, 4.1521203175154975]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 6.47846473e-11  6.47846473e-11  7.29504884e-11  3.24475947e-26
 -3.44849535e-44 -1.56800139e-59]
energy per atom =  -4.399278212707297
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0