element(s):
['C']
AFLOW prototype label:
A_tI8_139_h
Parameter names:
['a', 'c/a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.3798', '0.57333668', '0.81976373']
model name:
Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.81976373 0.81976373 0.        ]]
spacegroup =  139
cell =  [[4.3798, 0, 0], [0, 4.3798, 0], [0, 0, 2.5111]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 17:17:39      -55.278274        1.9422
BFGS:    1 17:17:39      -55.273088        2.0751
BFGS:    2 17:17:39      -55.392666        0.5534
BFGS:    3 17:17:39      -55.397207        0.4983
BFGS:    4 17:17:39      -55.414954        0.1795
BFGS:    5 17:17:39      -55.417679        0.0054
BFGS:    6 17:17:39      -55.417682        0.0002
BFGS:    7 17:17:39      -55.417682        0.0001
BFGS:    8 17:17:39      -55.417682        0.0001
BFGS:    9 17:17:39      -55.417682        0.0001
BFGS:   10 17:17:39      -55.417682        0.0001
BFGS:   11 17:17:39      -55.417682        0.0000
BFGS:   12 17:17:39      -55.417682        0.0000
BFGS:   13 17:17:39      -55.417682        0.0000
BFGS:   14 17:17:39      -55.417682        0.0000
Minimization converged after 14 steps.
Maximum force component: 2.1202924543810983e-09 eV/Angstrom
Maximum stress component: 2.1948106741897572e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[0.8174316 0.8174316 0.       ]
 [0.1825684 0.1825684 0.       ]
 [0.1825684 0.8174316 0.       ]
 [0.8174316 0.1825684 0.       ]
 [0.3174316 0.3174316 0.5      ]
 [0.6825684 0.6825684 0.5      ]
 [0.6825684 0.3174316 0.5      ]
 [0.3174316 0.6825684 0.5      ]]
cellpar =  Cell([[4.388740998778219, -5.8034492708713716e-37, 3.645702797460506e-33], [-1.1963732807525105e-36, 4.388740998778219, 9.503504862449418e-19], [-4.2125036371937285e-33, 5.371327208066938e-19, 2.542481759467026]])
forces =  [[ 2.12029245e-09  2.12029245e-09  4.59102834e-28]
 [-2.12029245e-09 -2.12029245e-09 -4.59134172e-28]
 [-2.12029245e-09  2.12029245e-09  4.59134172e-28]
 [ 2.12029245e-09 -2.12029245e-09 -4.59102834e-28]
 [ 2.12029245e-09  2.12029245e-09  4.59118503e-28]
 [-2.12029245e-09 -2.12029245e-09 -4.59149841e-28]
 [-2.12029245e-09  2.12029245e-09  4.59142007e-28]
 [ 2.12029245e-09 -2.12029245e-09 -4.59055826e-28]]
stress =  [ 1.40046736e-10  1.40046736e-10 -2.19481067e-10 -2.05522592e-26
  5.52322412e-34  8.71162995e-50]
energy per atom =  -6.927210220537813
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0