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_ZopeMishin_2003_TiAl__MO_117656786760_005
==== 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 16:53:17      -38.032508         0.441361
BFGS:    1 16:53:17      -38.052243         0.386494
BFGS:    2 16:53:17      -38.101724         0.269896
BFGS:    3 16:53:17      -38.104642         0.258309
BFGS:    4 16:53:17      -38.122443         0.105463
BFGS:    5 16:53:17      -38.123874         0.135217
BFGS:    6 16:53:17      -38.124324         0.137871
BFGS:    7 16:53:17      -38.125029         0.128700
BFGS:    8 16:53:17      -38.126329         0.093081
BFGS:    9 16:53:17      -38.127514         0.039735
BFGS:   10 16:53:17      -38.127999         0.014177
BFGS:   11 16:53:17      -38.128056         0.002163
BFGS:   12 16:53:17      -38.128059         0.000383
BFGS:   13 16:53:18      -38.128059         0.000024
BFGS:   14 16:53:18      -38.128059         0.000001
BFGS:   15 16:53:18      -38.128059         0.000000
Minimization converged after 15 steps.
Maximum force component: 8.152949074871155e-09 eV/Angstrom
Maximum stress component: 3.7918798863294393e-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      ]
 [0.83352895 0.66705791 0.25      ]
 [0.33294209 0.16647105 0.25      ]
 [0.83352895 0.16647105 0.25      ]
 [0.16647104 0.33294209 0.75      ]
 [0.66705791 0.83352896 0.75      ]
 [0.16647104 0.83352896 0.75      ]]
cellpar =  Cell([[5.784041544152973, -7.854345478606863e-18, -1.6958484811710487e-37], [-2.8920207720764863, 5.009126913781047, -1.948991997954567e-37], [3.8143686203094546e-37, 1.4240444983164387e-35, 4.749624536211302]])
forces =  [[-2.85175266e-31  1.64646016e-31 -1.56116380e-31]
 [ 2.85175266e-31 -1.64646016e-31  7.80581898e-32]
 [ 6.69961930e-25  8.15294907e-09 -1.56116380e-31]
 [-7.06066101e-09 -4.07647454e-09  1.56116380e-31]
 [ 7.06066101e-09 -4.07647454e-09  2.34174569e-31]
 [ 1.57218682e-25 -8.15294907e-09  1.56116380e-31]
 [ 7.06066101e-09  4.07647454e-09 -1.56116380e-31]
 [-7.06066101e-09  4.07647454e-09 -2.34174569e-31]]
stress =  [ 3.79187989e-10  3.79187989e-10 -2.53755723e-10 -3.45388510e-34
 -3.30853647e-46 -1.07202923e-25]
energy per atom =  -4.750698913679696
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0