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 16:59:02      -14.579428         2.502212
BFGS:    1 16:59:02      -14.708672         1.147014
BFGS:    2 16:59:02      -14.747239         0.149245
BFGS:    3 16:59:02      -14.747961         0.010855
BFGS:    4 16:59:02      -14.747965         0.000115
BFGS:    5 16:59:02      -14.747965         0.000000
BFGS:    6 16:59:02      -14.747965         0.000000
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 =  [[3.33333330e-01 6.66666670e-01 2.74282015e-38]
 [6.66666663e-01 3.33333337e-01 0.00000000e+00]]
cellpar =  Cell([[2.555161093283389, 9.926904359453259e-18, -1.1168730928686353e-52], [-1.2775805466416945, 2.2128344175450345, -8.734337207853513e-41], [4.2746511524500526e-54, 9.087529469559757e-37, 3.988499999999999]])
forces =  [[ 2.51958337e-31 -1.45468213e-31  1.38806277e-53]
 [-2.51958337e-31  1.45468213e-31 -1.38806277e-53]]
stress =  [-6.74503946e-14 -6.74503946e-14  4.32192842e-74  1.53681196e-50
  8.03825897e-67 -6.97730575e-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 16:59:03      -14.567018         2.598717
BFGS:    1 16:59:03      -14.706111         1.184252
BFGS:    2 16:59:03      -14.747144         0.158571
BFGS:    3 16:59:03      -14.747961         0.011870
BFGS:    4 16:59:03      -14.747965         0.000133
BFGS:    5 16:59:03      -14.747965         0.000000
BFGS:    6 16:59:03      -14.747965         0.000000
Minimization converged after 6 steps.
Maximum force component: 5.039166732582584e-31 eV/Angstrom
Maximum stress component: 1.1819248397969263e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[3.33333330e-01 6.66666670e-01 4.70198936e-38]
 [6.66666663e-01 3.33333337e-01 3.13467552e-38]]
cellpar =  Cell([[2.5551610932833753, 5.029408699345361e-18, -4.059116493366385e-50], [-1.2775805466416876, 2.2128344175450234, -4.955502625390293e-38], [2.400763390944311e-41, 2.9528448289790855e-35, 3.3068999999999975]])
forces =  [[ 5.03916673e-31 -2.90936427e-31 -2.87713725e-54]
 [-5.03916673e-31  2.90936427e-31  2.87713725e-54]]
stress =  [-1.18192484e-13 -1.18192484e-13  1.15955765e-75  1.05538137e-48
  8.58060990e-55 -1.94293571e-29]
energy per atom =  -7.373982668920009
===============================================
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