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:
Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_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 12:37:58      -31.806369         1.897073
BFGS:    1 12:37:58      -31.957565         1.822262
BFGS:    2 12:37:58      -32.216679         1.672898
BFGS:    3 12:37:58      -32.449659         1.508421
BFGS:    4 12:37:58      -32.655294         1.328547
BFGS:    5 12:37:58      -32.830482         1.101989
BFGS:    6 12:37:58      -32.969297         0.841269
BFGS:    7 12:37:58      -33.068474         0.552915
BFGS:    8 12:37:58      -33.125063         0.238475
BFGS:    9 12:37:58      -33.138813         0.141848
BFGS:   10 12:37:58      -33.140426         0.099220
BFGS:   11 12:37:58      -33.142172         0.057522
BFGS:   12 12:37:58      -33.142242         0.054446
BFGS:   13 12:37:58      -33.143002         0.017666
BFGS:   14 12:37:58      -33.143077         0.007050
BFGS:   15 12:37:58      -33.143086         0.000505
BFGS:   16 12:37:58      -33.143086         0.000049
BFGS:   17 12:37:58      -33.143086         0.000001
BFGS:   18 12:37:58      -33.143086         0.000000
BFGS:   19 12:37:58      -33.143086         0.000000
Minimization converged after 19 steps.
Maximum force component: 8.769089141575019e-11 eV/Angstrom
Maximum stress component: 4.8138336522614225e-12 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      ]
 [0.82914766 0.65829533 0.25      ]
 [0.34170467 0.17085234 0.25      ]
 [0.82914766 0.17085234 0.25      ]
 [0.17085233 0.34170467 0.75      ]
 [0.65829533 0.82914767 0.75      ]
 [0.17085233 0.82914767 0.75      ]]
cellpar =  Cell([[5.56675771671473, -6.860815659275724e-19, 2.8957063564242315e-37], [-2.783378858357365, 4.820953599388017, 6.76925951192675e-38], [2.357123150954038e-36, 5.750479226589408e-36, 4.5155059661720305]])
forces =  [[ 1.48667104e-31 -9.90380682e-32  3.36835211e-69]
 [-2.74462346e-31  1.58460909e-31 -7.29295466e-69]
 [ 5.97701486e-27  8.76908914e-11  3.86487387e-48]
 [-7.59425396e-11 -4.38454457e-11 -5.88280277e-48]
 [ 7.59425396e-11 -4.38454457e-11  2.01792890e-48]
 [ 4.85333676e-28 -8.76908914e-11  1.48421089e-31]
 [ 7.59425396e-11  4.38454457e-11  5.88280277e-48]
 [-7.59425396e-11  4.38454457e-11 -2.01792890e-48]]
stress =  [-1.05425782e-12 -1.05425782e-12 -4.81383365e-12 -6.03962274e-33
 -2.61523336e-33 -3.59319595e-28]
energy per atom =  -4.1428857692518
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0