element(s):
['C']
AFLOW prototype label:
A_hP2_191_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['2.4677', '1.6162824']
Parameter values for parameter set 1:
['2.4647', '1.3417049']
model name:
Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.33333333 0.66666667 0.        ]]
spacegroup =  191
cell =  [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 3.9885]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:44:48      -14.579428        2.5022
BFGS:    1 14:44:48      -14.708672        1.1470
BFGS:    2 14:44:48      -14.747239        0.1492
BFGS:    3 14:44:48      -14.747961        0.0109
BFGS:    4 14:44:48      -14.747965        0.0001
BFGS:    5 14:44:48      -14.747965        0.0000
BFGS:    6 14:44:48      -14.747965        0.0000
Minimization converged after 6 steps.
Maximum force component: 2.5195833662913056e-31 eV/Angstrom
Maximum stress component: 6.745039461141068e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[0.33333333 0.66666667 0.        ]
 [0.66666666 0.33333334 0.        ]]
cellpar =  Cell([[2.555161093283389, 9.926904359453259e-18, 1.746867441433832e-40], [-1.2775805466416945, 2.2128344175450345, 1.9133858472950535e-38], [-1.5740062639540637e-36, -1.384738385620436e-35, 3.988499999999999]])
forces =  [[ 2.51958337e-31 -1.45468213e-31 -1.24634578e-69]
 [-2.51958337e-31  1.45468213e-31  1.24634578e-69]]
stress =  [-6.74503946e-14 -6.74503946e-14  1.30155098e-80 -2.34176133e-49
 -2.66183637e-50 -4.64306282e-30]
energy per atom =  -7.37398266892001
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.33333333 0.66666667 0.        ]]
spacegroup =  191
cell =  [[2.4647, 0, 0], [-1.23235, 2.1344928127075, 0], [0, 0, 3.3069]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:44:49      -14.567018        2.5987
BFGS:    1 14:44:49      -14.706111        1.1843
BFGS:    2 14:44:49      -14.747144        0.1586
BFGS:    3 14:44:49      -14.747961        0.0119
BFGS:    4 14:44:49      -14.747965        0.0001
BFGS:    5 14:44:49      -14.747965        0.0000
BFGS:    6 14:44:49      -14.747965        0.0000
Minimization converged after 6 steps.
Maximum force component: 6.298958415728225e-32 eV/Angstrom
Maximum stress component: 1.24351294703187e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[3.33333330e-01 6.66666670e-01 0.00000000e+00]
 [6.66666663e-01 3.33333337e-01 2.51292529e-37]]
cellpar =  Cell([[2.555161093283373, 6.441349162976629e-18, -4.954093191624943e-38], [-1.2775805466416865, 2.212834417545021, 4.959844125564331e-38], [2.567014035333815e-35, -1.5162422991956858e-35, 3.3068999999999975]])
forces =  [[-6.29895842e-32  3.63670534e-32  1.62931616e-69]
 [-6.29895842e-32  3.63670534e-32  1.62931616e-69]]
stress =  [-1.24351295e-13 -1.24351295e-13  1.18987133e-72 -5.70161459e-49
  9.65289301e-49  1.90795803e-29]
energy per atom =  -7.373982668920011
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0
Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 1