element(s):
['Ti']
AFLOW prototype label:
A_hP3_191_ad
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.7179', '0.60942368']
model name:
Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ti', 'Ti']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.5       ]]
spacegroup =  191
cell =  [[4.7179, 0, 0], [-2.35895, 4.0858212525146, 0], [0, 0, 2.8752]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:21:49      -14.241869         0.771432
BFGS:    1 15:21:49      -14.259994         0.667108
BFGS:    2 15:21:49      -14.305447         0.149546
BFGS:    3 15:21:49      -14.307141         0.119694
BFGS:    4 15:21:49      -14.307349         0.108250
BFGS:    5 15:21:49      -14.308518         0.002903
BFGS:    6 15:21:49      -14.308520         0.000164
BFGS:    7 15:21:49      -14.308520         0.000006
BFGS:    8 15:21:49      -14.308520         0.000000
BFGS:    9 15:21:49      -14.308520         0.000000
Minimization converged after 9 steps.
Maximum force component: 4.2460017945375984e-31 eV/Angstrom
Maximum stress component: 6.633117848191804e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ti', 'Ti', 'Ti']
basis =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.5       ]
 [0.66666667 0.33333333 0.5       ]]
cellpar =  Cell([[4.5930212039814196, 2.5614511257450714e-17, 4.185966929602513e-37], [-2.2965106019907098, 3.977673042768497, -1.085806080081931e-35], [-7.826912987716171e-37, 5.490810441382624e-37, 2.861671095632543]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 3.01937905e-31 -1.30742948e-31  3.77534230e-67]
 [-4.24600179e-31  3.43200239e-31  7.34850407e-34]]
stress =  [-6.41476410e-11 -6.41476410e-11  6.63311785e-11  7.95414778e-47
 -6.17998676e-47  9.71594796e-27]
energy per atom =  -4.769506727968966
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0