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 09:47:17      -31.806369        1.8971
BFGS:    1 09:47:17      -31.957565        1.8223
BFGS:    2 09:47:17      -32.216679        1.6729
BFGS:    3 09:47:17      -32.449659        1.5084
BFGS:    4 09:47:17      -32.655294        1.3285
BFGS:    5 09:47:17      -32.830482        1.1020
BFGS:    6 09:47:17      -32.969297        0.8413
BFGS:    7 09:47:17      -33.068474        0.5529
BFGS:    8 09:47:17      -33.125063        0.2385
BFGS:    9 09:47:17      -33.138813        0.1418
BFGS:   10 09:47:17      -33.140426        0.0992
BFGS:   11 09:47:17      -33.142172        0.0575
BFGS:   12 09:47:17      -33.142242        0.0544
BFGS:   13 09:47:17      -33.143002        0.0177
BFGS:   14 09:47:17      -33.143077        0.0070
BFGS:   15 09:47:17      -33.143086        0.0005
BFGS:   16 09:47:17      -33.143086        0.0000
BFGS:   17 09:47:17      -33.143086        0.0000
BFGS:   18 09:47:17      -33.143086        0.0000
BFGS:   19 09:47:17      -33.143086        0.0000
Minimization converged after 19 steps.
Maximum force component: 8.769102439256187e-11 eV/Angstrom
Maximum stress component: 4.81431868620625e-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([[5.566757716714733, 1.3097224350357121e-17, 1.08145811598539e-37], [-2.7833788583573664, 4.820953599388012, -1.0691014901647547e-37], [1.6597049329795715e-36, 2.2249976227867295e-36, 4.5155059661720305]])
forces =  [[ 1.37231173e-30 -4.75382728e-31 -7.42105443e-32]
 [-6.40412140e-31  4.75382728e-31  3.71052721e-32]
 [-5.43298688e-28  8.76910244e-11 -3.01480336e-32]
 [-7.59426548e-11 -4.38455122e-11  2.78289541e-32]
 [ 7.59426548e-11 -4.38455122e-11  1.85526361e-32]
 [ 5.43298688e-28 -8.76910244e-11  3.71052721e-32]
 [ 7.59426548e-11  4.38455122e-11 -9.27631803e-33]
 [-7.59426548e-11  4.38455122e-11 -1.85526361e-32]]
stress =  [-1.05478759e-12 -1.05478759e-12 -4.81431869e-12 -3.01981137e-33
 -5.21662379e-49  5.29229537e-28]
energy per atom =  -4.142885769251799
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0