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 16:43:42      -56.943637        8.1146
BFGS:    1 16:43:42      -57.700258        3.0229
BFGS:    2 16:43:42      -57.886313        1.6808
BFGS:    3 16:43:42      -57.966879        1.2480
BFGS:    4 16:43:42      -58.048108        1.1757
BFGS:    5 16:43:42      -58.124137        1.0700
BFGS:    6 16:43:42      -58.187252        0.9558
BFGS:    7 16:43:42      -58.237981        0.8350
BFGS:    8 16:43:42      -58.276485        0.7080
BFGS:    9 16:43:42      -58.303994        0.5753
BFGS:   10 16:43:42      -58.322781        0.5021
BFGS:   11 16:43:42      -58.336111        0.5641
BFGS:   12 16:43:42      -58.348125        0.5535
BFGS:   13 16:43:42      -58.362316        0.4311
BFGS:   14 16:43:42      -58.375021        0.2522
BFGS:   15 16:43:42      -58.379031        0.0770
BFGS:   16 16:43:42      -58.379394        0.0121
BFGS:   17 16:43:42      -58.379406        0.0104
BFGS:   18 16:43:42      -58.379408        0.0090
BFGS:   19 16:43:42      -58.379413        0.0037
BFGS:   20 16:43:42      -58.379415        0.0027
BFGS:   21 16:43:42      -58.379416        0.0010
BFGS:   22 16:43:42      -58.379416        0.0002
BFGS:   23 16:43:42      -58.379416        0.0000
BFGS:   24 16:43:42      -58.379416        0.0000
BFGS:   25 16:43:42      -58.379416        0.0000
BFGS:   26 16:43:42      -58.379416        0.0000
BFGS:   27 16:43:42      -58.379416        0.0000
BFGS:   28 16:43:42      -58.379416        0.0000
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