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 11:07:28      -39.458471         1.224532
BFGS:    1 11:07:28      -39.524081         1.170799
BFGS:    2 11:07:28      -39.690205         1.007796
BFGS:    3 11:07:28      -39.825191         0.831161
BFGS:    4 11:07:28      -39.928778         0.640239
BFGS:    5 11:07:28      -39.997445         0.361839
BFGS:    6 11:07:28      -40.020289         0.170291
BFGS:    7 11:07:28      -40.022522         0.131486
BFGS:    8 11:07:29      -40.025880         0.007109
BFGS:    9 11:07:29      -40.025881         0.005806
BFGS:   10 11:07:29      -40.025883         0.004595
BFGS:   11 11:07:29      -40.025887         0.003474
BFGS:   12 11:07:29      -40.025891         0.002602
BFGS:   13 11:07:29      -40.025894         0.001383
BFGS:   14 11:07:29      -40.025894         0.000451
BFGS:   15 11:07:29      -40.025894         0.000057
BFGS:   16 11:07:29      -40.025894         0.000002
BFGS:   17 11:07:29      -40.025894         0.000000
BFGS:   18 11:07:29      -40.025894         0.000000
Minimization converged after 18 steps.
Maximum force component: 2.196944691871285e-09 eV/Angstrom
Maximum stress component: 1.7330886627222232e-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([[5.687862027461062, 5.001316102478048e-18, 1.7398560432312537e-36], [-2.843931013730531, 4.92583300900214, 8.785168411950593e-36], [4.59492536540241e-37, -1.0705350970503598e-36, 4.566312351865115]])
forces =  [[ 1.40216625e-31 -1.61908212e-31 -2.74464575e-67]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 6.20515638e-25  2.19694469e-09  4.30621842e-45]
 [-1.90260991e-09 -1.09847235e-09 -7.03551816e-33]
 [ 1.90260991e-09 -1.09847235e-09  4.69034544e-33]
 [-4.73487851e-25 -2.19694469e-09 -4.30621842e-45]
 [ 1.90260991e-09  1.09847235e-09  7.03551816e-33]
 [-1.90260991e-09  1.09847235e-09 -4.69034544e-33]]
stress =  [ 6.22053831e-11  6.22053831e-11  1.73308866e-10  7.30657583e-34
 -1.26553606e-33  1.32094841e-26]
energy per atom =  -5.0032367909803055
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0