element(s):
['Al', 'Ti']
AFLOW prototype label:
AB3_cF16_225_a_bc
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.5945']
model name:
Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Ti', 'Ti']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.5  0.5  0.5 ]
 [0.25 0.25 0.25]]
spacegroup =  225
cell =  [[6.5945, 0, 0], [0, 6.5945, 0], [0, 0, 6.5945]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 11:07:38      -60.542400         1.829542
BFGS:    1 11:07:38      -60.683060         1.758185
BFGS:    2 11:07:39      -60.936437         1.619775
BFGS:    3 11:07:39      -61.171018         1.522597
BFGS:    4 11:07:39      -61.393636         1.445027
BFGS:    5 11:07:39      -61.604338         1.363695
BFGS:    6 11:07:40      -61.802550         1.278471
BFGS:    7 11:07:40      -61.987678         1.189219
BFGS:    8 11:07:40      -62.159108         1.095800
BFGS:    9 11:07:41      -62.316203         0.998071
BFGS:   10 11:07:41      -62.458306         0.895881
BFGS:   11 11:07:41      -62.584736         0.789078
BFGS:   12 11:07:42      -62.694791         0.677504
BFGS:   13 11:07:42      -62.787741         0.560995
BFGS:   14 11:07:42      -62.862834         0.439382
BFGS:   15 11:07:43      -62.919292         0.312493
BFGS:   16 11:07:43      -62.956309         0.180146
BFGS:   17 11:07:43      -62.973053         0.042157
BFGS:   18 11:07:43      -62.973995         0.001154
BFGS:   19 11:07:44      -62.973995         0.000007
BFGS:   20 11:07:44      -62.973995         0.000000
Minimization converged after 20 steps.
Maximum force component: 4.787516499635625e-30 eV/Angstrom
Maximum stress component: 7.385006834645758e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Al', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 2.46602929e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 4.93205857e-34]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 4.51744011e-49 6.57082198e-49]
 [0.00000000e+00 5.00000000e-01 4.93205857e-34]
 [0.00000000e+00 0.00000000e+00 5.00000000e-01]
 [2.50000000e-01 2.50000000e-01 2.50000000e-01]
 [7.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 7.50000000e-01]
 [2.50000000e-01 2.50000000e-01 7.50000000e-01]
 [7.50000000e-01 7.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 2.50000000e-01]]
cellpar =  Cell([[6.247873713448821, 8.623785373905766e-34, -1.112874645605377e-32], [4.765334302283534e-32, 6.247873713448821, -1.3980899532019897e-17], [8.148271807872356e-33, -1.3980899532019937e-17, 6.247873713448821]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-2.43868133e-31 -3.97890111e-31 -3.81846155e-30]
 [ 7.31604398e-31  2.70340660e-31 -3.60026375e-30]
 [-3.52967034e-31 -4.36395606e-31  2.79806594e-30]
 [ 8.47120882e-31  2.50285715e-31  2.56703298e-30]
 [-5.26241760e-31 -1.54021979e-31  4.78751650e-30]
 [ 5.17016485e-31  1.73274726e-31  4.01740661e-30]
 [ 7.31604398e-31  1.24816965e-31 -4.35272529e-30]
 [-3.70615386e-31 -7.70109893e-32 -2.73629671e-30]]
stress =  [ 7.38500683e-11  7.38500683e-11  7.38500683e-11 -1.67849059e-27
  1.68404892e-33 -5.59151693e-50]
energy per atom =  -3.935874715604246
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0