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 14:52:11       -8.681518         1.535183
BFGS:    1 14:52:11       -8.754305         0.962221
BFGS:    2 14:52:11       -8.792801         0.422297
BFGS:    3 14:52:11       -8.796152         0.105527
BFGS:    4 14:52:11       -8.796459         0.094198
BFGS:    5 14:52:11       -8.798551         0.010014
BFGS:    6 14:52:11       -8.798556         0.000862
BFGS:    7 14:52:12       -8.798556         0.000008
BFGS:    8 14:52:12       -8.798556         0.000000
BFGS:    9 14:52:12       -8.798556         0.000000
Minimization converged after 9 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.9959566382383244e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Ti']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.7622742742377233, -3.6236546224732526e-36, -2.374877101356727e-32], [-8.925464815869658e-36, 2.7622742742377246, -1.217546390828296e-18], [1.1143585802937987e-33, -1.7877815325727516e-18, 4.152120317492867]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [1.94205624e-11 1.94205624e-11 1.99595664e-11 2.66904334e-27
 3.35841030e-35 9.33321659e-51]
energy per atom =  -4.399278212707304
===============================================
==== 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 14:52:12       -8.542042         0.247845
BFGS:    1 14:52:12       -8.543621         0.154635
BFGS:    2 14:52:12       -8.544443         0.029003
BFGS:    3 14:52:12       -8.544463         0.025917
BFGS:    4 14:52:12       -8.545222         0.110576
BFGS:    5 14:52:12       -8.547040         0.268174
BFGS:    6 14:52:12       -8.548659         0.469194
BFGS:    7 14:52:12       -8.552090         0.758689
BFGS:    8 14:52:12       -8.558432         1.021703
BFGS:    9 14:52:12       -8.567170         1.259030
BFGS:   10 14:52:12       -8.577529         1.471723
BFGS:   11 14:52:12       -8.588138         1.662688
BFGS:   12 14:52:12       -8.605426         1.769373
BFGS:   13 14:52:12       -8.632590         1.754289
BFGS:   14 14:52:12       -8.676326         1.578882
BFGS:   15 14:52:12       -8.748714         0.962329
BFGS:   16 14:52:12       -8.797487         0.060096
BFGS:   17 14:52:12       -8.798552         0.007943
BFGS:   18 14:52:12       -8.798556         0.000527
BFGS:   19 14:52:12       -8.798556         0.000009
BFGS:   20 14:52:12       -8.798556         0.000000
Minimization converged after 20 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 7.295094918927676e-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, -1.612928596289585e-35, -1.309370854491791e-32], [2.322082128939241e-35, 2.7622742742852795, 3.155873328919342e-17], [3.3003753710559896e-33, 5.600740772370596e-17, 4.152120317515499]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 6.47846008e-11  6.47846008e-11  7.29509492e-11  2.58327920e-26
 -1.07469129e-33 -4.16472930e-49]
energy per atom =  -4.399278212707299
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0