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 17:58:25      -14.668111         1.420091
BFGS:    1 17:58:26      -14.710043         0.657621
BFGS:    2 17:58:26      -14.722299         0.050360
BFGS:    3 17:58:26      -14.722375         0.002007
BFGS:    4 17:58:26      -14.722375         0.000007
BFGS:    5 17:58:26      -14.722375         0.000000
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 1.56732580e-38]
 [6.66666663e-01 3.33333337e-01 5.51012977e-40]]
cellpar =  Cell([[2.516185107750563, 2.331526281070223e-18, -1.165076581569853e-43], [-1.2580925538752814, 2.1790802239360723, 1.1651208167480318e-43], [6.209264014597974e-39, -3.669207629208754e-39, 3.988499999999999]])
forces =  [[ 3.30820010e-31  5.72997066e-31  1.16318009e-78]
 [-3.30820010e-31 -5.72997066e-31 -1.16318009e-78]]
stress =  [-7.87658101e-11 -7.87658101e-11  5.60702078e-88 -7.24603513e-50
  1.22621966e-49  1.88173285e-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 17:58:28      -14.660973         1.514025
BFGS:    1 17:58:28      -14.708530         0.697047
BFGS:    2 17:58:28      -14.722279         0.056367
BFGS:    3 17:58:28      -14.722375         0.002374
BFGS:    4 17:58:28      -14.722375         0.000009
BFGS:    5 17:58:28      -14.722375         0.000000
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 1.55691778e-37]
 [6.66666663e-01 3.33333337e-01 1.31056906e-40]]
cellpar =  Cell([[2.516185107732642, -7.87570046168566e-18, -5.113757849745091e-40], [-1.258092553866321, 2.1790802239205527, -1.02275156994902e-39], [9.050020173134416e-37, 2.61251579156535e-36, 3.3068999999999975]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.49251939e-10 -1.49251939e-10 -2.08662249e-82  1.17911956e-46
  4.08458997e-47  5.39933189e-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