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:
MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002
==== 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 16:56:51      -38.102051         0.605942
BFGS:    1 16:56:51      -38.119192         0.564477
BFGS:    2 16:56:51      -38.182122         0.311117
BFGS:    3 16:56:51      -38.195010         0.178560
BFGS:    4 16:56:51      -38.198104         0.158247
BFGS:    5 16:56:51      -38.205548         0.014406
BFGS:    6 16:56:51      -38.205578         0.008616
BFGS:    7 16:56:51      -38.205581         0.009647
BFGS:    8 16:56:51      -38.205588         0.010431
BFGS:    9 16:56:51      -38.205599         0.009536
BFGS:   10 16:56:51      -38.205612         0.005784
BFGS:   11 16:56:51      -38.205618         0.001684
BFGS:   12 16:56:51      -38.205619         0.000401
BFGS:   13 16:56:51      -38.205619         0.000035
BFGS:   14 16:56:51      -38.205619         0.000003
BFGS:   15 16:56:51      -38.205619         0.000000
BFGS:   16 16:56:51      -38.205619         0.000000
Minimization converged after 16 steps.
Maximum force component: 8.018377094184706e-10 eV/Angstrom
Maximum stress component: 7.763385445659546e-11 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      ]
 [0.8292685  0.65853702 0.25      ]
 [0.34146298 0.1707315  0.25      ]
 [0.8292685  0.1707315  0.25      ]
 [0.17073149 0.34146299 0.75      ]
 [0.65853701 0.82926851 0.75      ]
 [0.17073149 0.82926851 0.75      ]]
cellpar =  Cell([[5.804560395404427, 1.8068410340711528e-18, 8.645903222259338e-38], [-2.9022801977022135, 5.026896760221277, 6.073905049979704e-38], [-6.474748144130778e-37, -2.7418400284980917e-36, 4.654556437206288]])
forces =  [[ 2.50413558e-31 -1.44576335e-31  3.82478917e-32]
 [-2.56375785e-31  1.13595692e-31 -3.82478917e-32]
 [ 2.31599729e-25  8.01837709e-10  1.65839724e-47]
 [-6.94411826e-10 -4.00918855e-10 -1.86352629e-47]
 [ 6.94411826e-10 -4.00918855e-10  2.05129051e-48]
 [-1.56577545e-25 -8.01837709e-10 -1.65839724e-47]
 [ 6.94411826e-10  4.00918855e-10  1.86352629e-47]
 [-6.94411826e-10  4.00918855e-10 -2.05129051e-48]]
stress =  [-7.76338545e-11 -7.76338545e-11 -1.94597711e-11 -1.22918989e-33
 -6.11688091e-48  2.50881176e-27]
energy per atom =  -4.775702353883567
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0