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:
Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_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 14:43:31      -14.668111        1.4201
BFGS:    1 14:43:31      -14.710043        0.6576
BFGS:    2 14:43:31      -14.722299        0.0504
BFGS:    3 14:43:31      -14.722375        0.0020
BFGS:    4 14:43:31      -14.722375        0.0000
BFGS:    5 14:43:31      -14.722375        0.0000
Minimization converged after 5 steps.
Maximum force component: 5.729970660011383e-31 eV/Angstrom
Maximum stress component: 7.876581007176867e-11 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 2.49423033e-37]]
cellpar =  Cell([[2.516185107750563, 2.331526281070223e-18, 0.0], [-1.2580925538752814, 2.1790802239360723, 0.0], [0.0, 0.0, 3.988499999999999]])
forces =  [[ 3.30820010e-31  5.72997066e-31  0.00000000e+00]
 [-3.30820010e-31 -5.72997066e-31  0.00000000e+00]]
stress =  [-7.87658101e-11 -7.87658101e-11  0.00000000e+00  0.00000000e+00
  0.00000000e+00  1.74926889e-26]
energy per atom =  -7.361187457114774
===============================================
==== 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 14:43:32      -14.660973        1.5140
BFGS:    1 14:43:32      -14.708530        0.6970
BFGS:    2 14:43:32      -14.722279        0.0564
BFGS:    3 14:43:32      -14.722375        0.0024
BFGS:    4 14:43:32      -14.722375        0.0000
BFGS:    5 14:43:32      -14.722375        0.0000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.4925193894431634e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[3.33333330e-01 6.66666670e-01 2.31180556e-37]
 [6.66666663e-01 3.33333337e-01 1.60712118e-40]]
cellpar =  Cell([[2.516185107732642, -7.080885812761126e-18, 9.437785392888213e-48], [-1.258092553866321, 2.1790802239205527, 4.0697013077047774e-39], [-9.733117372759517e-41, -7.438913339478734e-36, 3.3068999999999975]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.49251939e-10 -1.49251939e-10  1.58147911e-78 -3.35744123e-46
 -4.39289558e-51  5.12543708e-26]
energy per atom =  -7.361187457114779
===============================================
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