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 17:28:58      -55.278274         1.942248
BFGS:    1 17:28:58      -55.273088         2.075139
BFGS:    2 17:28:58      -55.392666         0.553371
BFGS:    3 17:28:58      -55.397207         0.498337
BFGS:    4 17:28:58      -55.414954         0.179482
BFGS:    5 17:28:58      -55.417679         0.005443
BFGS:    6 17:28:58      -55.417682         0.000169
BFGS:    7 17:28:58      -55.417682         0.000103
BFGS:    8 17:28:59      -55.417682         0.000093
BFGS:    9 17:28:59      -55.417682         0.000080
BFGS:   10 17:28:59      -55.417682         0.000055
BFGS:   11 17:28:59      -55.417682         0.000012
BFGS:   12 17:28:59      -55.417682         0.000001
BFGS:   13 17:28:59      -55.417682         0.000000
BFGS:   14 17:28:59      -55.417682         0.000000
Minimization converged after 14 steps.
Maximum force component: 2.120295613679684e-09 eV/Angstrom
Maximum stress component: 2.1947769975270318e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[8.17431599e-01 8.17431599e-01 0.00000000e+00]
 [1.82568401e-01 1.82568401e-01 4.73437503e-36]
 [1.82568401e-01 8.17431599e-01 0.00000000e+00]
 [8.17431599e-01 1.82568401e-01 7.69335942e-34]
 [3.17431599e-01 3.17431599e-01 5.00000000e-01]
 [6.82568401e-01 6.82568401e-01 5.00000000e-01]
 [6.82568401e-01 3.17431599e-01 5.00000000e-01]
 [3.17431599e-01 6.82568401e-01 5.00000000e-01]]
cellpar =  Cell([[4.3887409987782195, 7.564156302223011e-36, -9.392376106225854e-33], [1.9603678334174353e-35, 4.388740998778219, 1.591514795811318e-19], [5.617443744961573e-33, 9.133368268765757e-20, 2.5424817594670266]])
forces =  [[ 2.12029561e-09  2.12029561e-09  7.66388109e-29]
 [-2.12029561e-09 -2.12029561e-09 -7.66544801e-29]
 [-2.12029561e-09  2.12029561e-09  7.65467540e-29]
 [ 2.12029561e-09 -2.12029561e-09 -7.66877773e-29]
 [ 2.12029561e-09  2.12029561e-09  7.65447953e-29]
 [-2.12029561e-09 -2.12029561e-09 -7.66388109e-29]
 [-2.12029561e-09  2.12029561e-09  7.65447953e-29]
 [ 2.12029561e-09 -2.12029561e-09 -7.68895189e-29]]
stress =  [ 1.40048856e-10  1.40048856e-10 -2.19477700e-10 -5.89373184e-26
 -1.65696724e-33 -2.42326631e-49]
energy per atom =  -6.92721022053782
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0