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:
EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_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 15:34:00      -14.476437         2.719107
BFGS:    1 15:34:00      -14.646200         1.659002
BFGS:    2 15:34:00      -14.746408         0.355251
BFGS:    3 15:34:00      -14.751372         0.009724
BFGS:    4 15:34:00      -14.751375         0.000052
BFGS:    5 15:34:00      -14.751375         0.000000
Minimization converged after 5 steps.
Maximum force component: 1.62037039125288e-30 eV/Angstrom
Maximum stress component: 6.870350573791384e-10 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 2.00614641e-36]]
cellpar =  Cell([[2.5946065251331762, 5.828306988257578e-18, 1.2045598805324036e-84], [-1.2973032625665881, 2.246995163590199, -4.818239522129615e-84], [4.9456082009165616e-68, -7.929900928476162e-52, 3.988499999999999]])
forces =  [[-1.62037039e-30  4.43141660e-31  8.67539229e-55]
 [ 1.62037039e-30 -4.43141660e-31 -8.67539229e-55]]
stress =  [-6.87035057e-10 -6.87035057e-10  1.10226185e-73 -1.36595358e-61
  6.11714218e-67  5.95163684e-27]
energy per atom =  -7.37568769425582
===============================================
==== 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 15:34:01      -14.463049         2.783685
BFGS:    1 15:34:01      -14.640968         1.698562
BFGS:    2 15:34:01      -14.745191         0.396053
BFGS:    3 15:34:01      -14.751370         0.011154
BFGS:    4 15:34:01      -14.751375         0.000067
BFGS:    5 15:34:01      -14.751375         0.000000
BFGS:    6 15:34:01      -14.751375         0.000000
Minimization converged after 6 steps.
Maximum force component: 2.954277731718192e-31 eV/Angstrom
Maximum stress component: 1.9531244997530344e-16 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 2.49547655e-37]]
cellpar =  Cell([[2.5946065255048474, 2.788864817508931e-17, 1.4892403442554088e-37], [-1.2973032627524237, 2.246995163912075, -1.4889990675674128e-37], [-2.5586220096164396e-35, 1.4601808857509936e-35, 3.3068999999999975]])
forces =  [[-1.70565304e-31 -2.95427773e-31  8.99105389e-56]
 [ 1.70565304e-31  2.95427773e-31 -8.99105389e-56]]
stress =  [ 1.95312450e-16  1.95312450e-16  1.08725563e-75 -8.62413457e-52
  1.51117582e-51 -7.23531140e-32]
energy per atom =  -7.375687694255817
===============================================
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