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 09:42:25      -56.943637         8.114646
BFGS:    1 09:42:25      -57.700258         3.022868
BFGS:    2 09:42:25      -57.886313         1.680751
BFGS:    3 09:42:25      -57.966879         1.247961
BFGS:    4 09:42:25      -58.048108         1.175654
BFGS:    5 09:42:25      -58.124137         1.069966
BFGS:    6 09:42:25      -58.187252         0.955805
BFGS:    7 09:42:25      -58.237981         0.834970
BFGS:    8 09:42:25      -58.276485         0.708016
BFGS:    9 09:42:25      -58.303994         0.575277
BFGS:   10 09:42:25      -58.322781         0.502056
BFGS:   11 09:42:25      -58.336111         0.564064
BFGS:   12 09:42:25      -58.348125         0.553481
BFGS:   13 09:42:25      -58.362316         0.431110
BFGS:   14 09:42:25      -58.375021         0.252178
BFGS:   15 09:42:25      -58.379031         0.077023
BFGS:   16 09:42:25      -58.379394         0.012149
BFGS:   17 09:42:25      -58.379406         0.010357
BFGS:   18 09:42:25      -58.379408         0.008988
BFGS:   19 09:42:25      -58.379413         0.003668
BFGS:   20 09:42:25      -58.379415         0.002712
BFGS:   21 09:42:25      -58.379416         0.000981
BFGS:   22 09:42:25      -58.379416         0.000222
BFGS:   23 09:42:25      -58.379416         0.000041
BFGS:   24 09:42:25      -58.379416         0.000006
BFGS:   25 09:42:25      -58.379416         0.000001
BFGS:   26 09:42:25      -58.379416         0.000000
BFGS:   27 09:42:25      -58.379416         0.000000
BFGS:   28 09:42:25      -58.379416         0.000000
Minimization converged after 28 steps.
Maximum force component: 4.438862138966826e-09 eV/Angstrom
Maximum stress component: 9.386771113959311e-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 7.42330187e-35]
 [4.07453092e-01 1.45291111e-35 4.43051239e-36]
 [9.25469079e-02 5.00000000e-01 8.70517383e-35]
 [9.07453092e-01 5.00000000e-01 1.13817244e-35]
 [6.92751896e-01 1.20487996e-36 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, 8.278396234688443e-36, 0.0], [2.653134799755245e-36, 2.5166416402932867, 0.0], [0.0, 0.0, 2.55947489034322]])
forces =  [[ 4.43886214e-09  4.61692502e-45  0.00000000e+00]
 [-4.43886214e-09  7.75500079e-33  0.00000000e+00]
 [ 4.43886214e-09  4.61692502e-45  0.00000000e+00]
 [-4.43886214e-09  7.75621966e-33  0.00000000e+00]
 [ 6.28114352e-10  6.53310866e-46  0.00000000e+00]
 [-6.28114352e-10 -6.53310866e-46  0.00000000e+00]
 [ 6.28114352e-10  6.53310866e-46  0.00000000e+00]
 [-6.28114352e-10 -6.53310866e-46  0.00000000e+00]]
stress =  [2.16394178e-11 9.38677111e-11 6.19907956e-11 0.00000000e+00
 0.00000000e+00 6.15366764e-34]
energy per atom =  -7.297426988596998
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0