element(s):
['Al', 'Ti']
AFLOW prototype label:
AB3_hP8_194_c_h
Parameter names:
['a', 'c/a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.8781', '0.80422245', '0.83045666']
model name:
EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Ti']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]
 [0.83045666 0.66091332 0.25      ]]
spacegroup =  194
cell =  [[5.8781, 0, 0], [-2.93905, 5.0905839259853, 0], [0, 0, 4.7273]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 09:47:37      -37.068760        0.9158
BFGS:    1 09:47:37      -37.126975        0.8831
BFGS:    2 09:47:37      -37.288220        0.6846
BFGS:    3 09:47:37      -37.361943        0.4351
BFGS:    4 09:47:37      -37.378647        0.2676
BFGS:    5 09:47:37      -37.389419        0.2355
BFGS:    6 09:47:37      -37.403035        0.1023
BFGS:    7 09:47:37      -37.404947        0.1100
BFGS:    8 09:47:37      -37.405297        0.0947
BFGS:    9 09:47:37      -37.405584        0.0778
BFGS:   10 09:47:37      -37.406211        0.0431
BFGS:   11 09:47:37      -37.406879        0.0338
BFGS:   12 09:47:37      -37.407258        0.0133
BFGS:   13 09:47:37      -37.407330        0.0048
BFGS:   14 09:47:37      -37.407334        0.0007
BFGS:   15 09:47:37      -37.407334        0.0000
BFGS:   16 09:47:37      -37.407334        0.0000
BFGS:   17 09:47:37      -37.407334        0.0000
BFGS:   18 09:47:37      -37.407334        0.0000
Minimization converged after 18 steps.
Maximum force component: 2.2165758280847713e-09 eV/Angstrom
Maximum stress component: 2.089204069728873e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]
 [0.83523459 0.6704692  0.25      ]
 [0.3295308  0.16476541 0.25      ]
 [0.83523459 0.16476541 0.25      ]
 [0.1647654  0.32953081 0.75      ]
 [0.67046919 0.8352346  0.75      ]
 [0.1647654  0.8352346  0.75      ]]
cellpar =  Cell([[5.729722458396364, -4.2443186279785225e-18, 3.106601051724904e-38], [-2.864861229198182, 4.962085205605473, 7.316700607391219e-39], [1.1134179960982782e-36, 2.738064448156527e-36, 4.662060069810906]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 1.82985818e-68  4.49990000e-68  7.66191026e-32]
 [ 4.57413176e-26 -2.21657583e-09 -1.02070206e-47]
 [ 1.91961098e-09  1.10828791e-09  1.55114585e-47]
 [-1.91961098e-09  1.10828791e-09 -5.30443796e-48]
 [ 7.16292804e-26  2.21657583e-09  1.02070206e-47]
 [-1.91961098e-09 -1.10828791e-09 -1.55114585e-47]
 [ 1.91961098e-09 -1.10828791e-09  5.30443796e-48]]
stress =  [ 2.08920407e-10  2.08920407e-10  1.23000138e-10 -7.10423164e-34
 -2.04842197e-47 -7.11567713e-26]
energy per atom =  -4.67591676199963
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0