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_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_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 16:54:39      -39.458471         1.224532
BFGS:    1 16:54:39      -39.524081         1.170799
BFGS:    2 16:54:39      -39.690205         1.007796
BFGS:    3 16:54:39      -39.825191         0.831161
BFGS:    4 16:54:39      -39.928778         0.640239
BFGS:    5 16:54:39      -39.997445         0.361839
BFGS:    6 16:54:39      -40.020289         0.170291
BFGS:    7 16:54:39      -40.022522         0.131486
BFGS:    8 16:54:39      -40.025880         0.007109
BFGS:    9 16:54:39      -40.025881         0.005806
BFGS:   10 16:54:39      -40.025883         0.004595
BFGS:   11 16:54:39      -40.025887         0.003474
BFGS:   12 16:54:39      -40.025891         0.002602
BFGS:   13 16:54:39      -40.025894         0.001383
BFGS:   14 16:54:39      -40.025894         0.000451
BFGS:   15 16:54:39      -40.025894         0.000057
BFGS:   16 16:54:39      -40.025894         0.000002
BFGS:   17 16:54:39      -40.025894         0.000000
BFGS:   18 16:54:39      -40.025894         0.000000
Minimization converged after 18 steps.
Maximum force component: 2.1969537992132593e-09 eV/Angstrom
Maximum stress component: 1.7330953447242314e-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      ]
 [0.82908727 0.65817456 0.25      ]
 [0.34182544 0.17091273 0.25      ]
 [0.82908727 0.17091273 0.25      ]
 [0.17091272 0.34182545 0.75      ]
 [0.65817455 0.82908728 0.75      ]
 [0.17091272 0.82908728 0.75      ]]
cellpar =  Cell([[5.687862027461063, -1.1133262160039983e-17, 2.173100430310481e-38], [-2.8439310137305314, 4.925833009002141, -2.1517674111455657e-36], [-3.5373355246499433e-37, -3.18953879208216e-36, 4.566312351865116]])
forces =  [[ 3.27172124e-31 -8.09541060e-32  3.75227635e-32]
 [-7.24452561e-31  2.83339371e-31 -1.25914887e-67]
 [ 6.41002719e-26  2.19695380e-09 -1.12568290e-31]
 [-1.90261780e-09 -1.09847690e-09 -3.75227635e-32]
 [ 1.90261780e-09 -1.09847690e-09  4.84697268e-46]
 [-3.58155847e-25 -2.19695380e-09  1.12568290e-31]
 [ 1.90261780e-09  1.09847690e-09  3.75227635e-32]
 [-1.90261780e-09  1.09847690e-09 -4.84697268e-46]]
stress =  [ 6.22059129e-11  6.22059129e-11  1.73309534e-10 -1.27865077e-33
 -3.16384014e-34 -2.03239099e-26]
energy per atom =  -5.003236790980308
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0