element(s):
['C']
AFLOW prototype label:
A_oC8_65_gh
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.8193', '0.34531224', '0.32109012', '0.5860263', '0.68934767']
model name:
Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C']
representative atom coordinates =  [[0.5860263  0.         0.        ]
 [0.68934767 0.         0.5       ]]
spacegroup =  65
cell =  [[7.8193, 0, 0], [0, 2.7001, 0], [0, 0, 2.5107]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:53:24      -56.943637         8.114646
BFGS:    1 15:53:24      -57.700258         3.022868
BFGS:    2 15:53:24      -57.886313         1.680751
BFGS:    3 15:53:24      -57.966879         1.247961
BFGS:    4 15:53:24      -58.048108         1.175654
BFGS:    5 15:53:24      -58.124137         1.069966
BFGS:    6 15:53:24      -58.187252         0.955805
BFGS:    7 15:53:24      -58.237981         0.834970
BFGS:    8 15:53:24      -58.276485         0.708016
BFGS:    9 15:53:24      -58.303994         0.575277
BFGS:   10 15:53:24      -58.322781         0.502056
BFGS:   11 15:53:24      -58.336111         0.564064
BFGS:   12 15:53:24      -58.348125         0.553481
BFGS:   13 15:53:24      -58.362316         0.431110
BFGS:   14 15:53:24      -58.375021         0.252178
BFGS:   15 15:53:24      -58.379031         0.077023
BFGS:   16 15:53:24      -58.379394         0.012149
BFGS:   17 15:53:24      -58.379406         0.010357
BFGS:   18 15:53:24      -58.379408         0.008988
BFGS:   19 15:53:24      -58.379413         0.003668
BFGS:   20 15:53:24      -58.379415         0.002712
BFGS:   21 15:53:24      -58.379416         0.000981
BFGS:   22 15:53:24      -58.379416         0.000222
BFGS:   23 15:53:24      -58.379416         0.000041
BFGS:   24 15:53:24      -58.379416         0.000006
BFGS:   25 15:53:24      -58.379416         0.000001
BFGS:   26 15:53:24      -58.379416         0.000000
BFGS:   27 15:53:24      -58.379416         0.000000
BFGS:   28 15:53:24      -58.379416         0.000000
Minimization converged after 28 steps.
Maximum force component: 4.438796274985891e-09 eV/Angstrom
Maximum stress component: 9.386761372133446e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[5.92546908e-01 0.00000000e+00 2.17037142e-36]
 [4.07453092e-01 0.00000000e+00 0.00000000e+00]
 [9.25469079e-02 5.00000000e-01 1.44587648e-35]
 [9.07453092e-01 5.00000000e-01 0.00000000e+00]
 [6.92751896e-01 2.44764668e-37 5.00000000e-01]
 [3.07248104e-01 0.00000000e+00 5.00000000e-01]
 [1.92751896e-01 5.00000000e-01 5.00000000e-01]
 [8.07248104e-01 5.00000000e-01 5.00000000e-01]]
cellpar =  Cell([[7.959119858095865, -1.4901139658323736e-36, 0.0], [5.441002778672244e-37, 2.5166416402932867, 0.0], [0.0, 0.0, 2.55947489034322]])
forces =  [[ 4.43879627e-09  3.87750040e-33  0.00000000e+00]
 [-4.43879627e-09  8.31035647e-46 -3.15479637e-32]
 [ 4.43879627e-09  7.75500079e-33  0.00000000e+00]
 [-4.43879627e-09  1.96620562e-36 -3.15479637e-32]
 [ 6.28114040e-10  1.55100016e-32  0.00000000e+00]
 [-6.28114040e-10  4.65300047e-32  0.00000000e+00]
 [ 6.28114040e-10  1.93875020e-32  0.00000000e+00]
 [-6.28114040e-10  1.17596106e-46  0.00000000e+00]]
stress =  [ 2.16403633e-11  9.38676137e-11  6.19906386e-11  0.00000000e+00
  0.00000000e+00 -1.53841691e-34]
energy per atom =  -7.2974269885970005
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0