Element = Lattice = Model = Element: Fe
Lattice: hcp
Model: MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002
Computed model cutoff of 4.599999997057051 Angstroms
Computed isolated atomic energy of 0.0 eV for species Fe

==============================================================================
==============================================================================
 Starting optimization to find optimum lattice constant 'a' with c/a fixed to
 sqrt(8/3)
==============================================================================
==============================================================================


Attempting to perform relaxation using initial lattice constant guess of a = 1.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -29.658414
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.9525000573135944, total energy = -29.658414105448124

Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -29.658414
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.952500065416097, total energy = -29.658414105448124

Attempting to perform relaxation using initial lattice constant guess of a = 1.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -29.658414
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 2.952500076033175, total energy = -29.658414105448117

Attempting to perform relaxation using initial lattice constant guess of a = 1.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -29.658414
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.9525000681169398, total energy = -29.65841410544812

Attempting to perform relaxation using initial lattice constant guess of a = 1.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -29.658414
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.952500059828166, total energy = -29.658414105448127

Attempting to perform relaxation using initial lattice constant guess of a = 1.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -29.658414
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.952500049211087, total energy = -29.658414105448127

Attempting to perform relaxation using initial lattice constant guess of a = 1.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -29.658414
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.952500066533685, total energy = -29.65841410544813

Attempting to perform relaxation using initial lattice constant guess of a = 1.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -29.658414
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.9525000617140904, total energy = -29.658414105448127

Attempting to perform relaxation using initial lattice constant guess of a = 2.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -29.658414
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.9525000572204605, total energy = -29.658414105448138

Attempting to perform relaxation using initial lattice constant guess of a = 2.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -29.658414
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.9525000652647586, total energy = -29.658414105448127

Attempting to perform relaxation using initial lattice constant guess of a = 2.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -29.658414
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.952500058710575, total energy = -29.65841410544812

Attempting to perform relaxation using initial lattice constant guess of a = 2.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -29.658414
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.9525000747293215, total energy = -29.658414105448117

Attempting to perform relaxation using initial lattice constant guess of a = 2.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -29.658414
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.9525000751018524, total energy = -29.658414105448117

Attempting to perform relaxation using initial lattice constant guess of a = 2.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -29.658414
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.952500066533685, total energy = -29.658414105448127

Attempting to perform relaxation using initial lattice constant guess of a = 2.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -29.658414
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 2.9525000691413883, total energy = -29.658414105448124

Attempting to perform relaxation using initial lattice constant guess of a = 2.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -29.658414
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 2.9525000497465954, total energy = -29.658414105448124

Attempting to perform relaxation using initial lattice constant guess of a = 3.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -29.658414
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.952500064298511, total energy = -29.658414105448127

Attempting to perform relaxation using initial lattice constant guess of a = 3.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -29.658414
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 2.9525000673311297, total energy = -29.658414105448113

Attempting to perform relaxation using initial lattice constant guess of a = 3.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -29.658414
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.9525000566267403, total energy = -29.658414105448127

Attempting to perform relaxation using initial lattice constant guess of a = 3.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -29.658414
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.9525000536814336, total energy = -29.658414105448127

Attempting to perform relaxation using initial lattice constant guess of a = 3.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -29.658414
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.9525000482797616, total energy = -29.658414105448117

Attempting to perform relaxation using initial lattice constant guess of a = 3.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -29.658414
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.952500072726978, total energy = -29.658414105448113

Attempting to perform relaxation using initial lattice constant guess of a = 3.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -29.658414
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.952500056475401, total energy = -29.65841410544812

Attempting to perform relaxation using initial lattice constant guess of a = 3.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -29.658414
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.9525000583846106, total energy = -29.65841410544813

Attempting to perform relaxation using initial lattice constant guess of a = 4.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -29.658414
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.952500058710573, total energy = -29.658414105448124

Attempting to perform relaxation using initial lattice constant guess of a = 4.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -29.658414
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 2.9525000609457503, total energy = -29.658414105448124

Attempting to perform relaxation using initial lattice constant guess of a = 4.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -29.658414
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.952500077337025, total energy = -29.658414105448106

Attempting to perform relaxation using initial lattice constant guess of a = 4.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -29.658414
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.952500056795543, total energy = -29.658414105448127

Attempting to perform relaxation using initial lattice constant guess of a = 4.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -29.658414
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.9525000654160944, total energy = -29.658414105448124

Attempting to perform relaxation using initial lattice constant guess of a = 4.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -29.658414
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.952500061586032, total energy = -29.658414105448127

==============================================================================
==============================================================================
 Starting optimization with both a and c/a relaxed
==============================================================================
==============================================================================


Attempting to perform relaxation using initial lattice constant guess of a = [2.95250006] Angstroms and c = 3.8571299230550746 = ([1.30639453] * a) Angstroms

     Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.625 Angstroms
     Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [2.95250006] Angstroms and c = 4.0982005432460165 = ([1.38804419] * a) Angstroms

     Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.625 Angstroms
     Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [2.95250006] Angstroms and c = 4.339271163436958 = ([1.46969385] * a) Angstroms

     Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.625 Angstroms
     Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [2.95250006] Angstroms and c = 4.5803417836279 = ([1.5513435] * a) Angstroms

     Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.625 Angstroms
     Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [2.95250006] Angstroms and c = 4.821412403818842 = ([1.63299316] * a) Angstroms

     Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.625 Angstroms
     Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [2.95250006] Angstroms and c = 5.062483024009784 = ([1.71464282] * a) Angstroms

     Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.625 Angstroms
     Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [2.95250006] Angstroms and c = 5.303553644200726 = ([1.79629248] * a) Angstroms

     Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.625 Angstroms
     Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [2.95250006] Angstroms and c = 5.5446242643916674 = ([1.87794214] * a) Angstroms

     Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.625 Angstroms
     Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [2.95250006] Angstroms and c = 5.785694884582609 = ([1.95959179] * a) Angstroms

     Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.625 Angstroms
     Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


==============================================================================
==============================================================================
 Finished with optimization
==============================================================================
==============================================================================

 Final lattice Constants:
   a = [2.95250006] Angstroms, c = [4.8214124] Angstroms, c/a = 1.632993

 Total energy: -29.658414105448138 eV

 Cohesive energy: -7.4146035263620345 eV/atom

==============================================================================
==============================================================================