Element = Lattice = Model = Element: Ca
Lattice: hcp
Model: EAM_Dynamo_ShengKramerCadien_2011_Ca__MO_382426954533_001
Computed model cutoff of 7.000000006407521 Angstroms
Computed isolated atomic energy of -0.10400897019843287 eV for species Ca

==============================================================================
==============================================================================
 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: -6.932911
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.9313654303550782, total energy = -6.932911393279532

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: -6.932911
         Iterations: 42
         Function evaluations: 92
Results for this minimization:
  a = 3.9313654325902454, total energy = -6.93291139327954

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: -6.932911
         Iterations: 41
         Function evaluations: 89
Results for this minimization:
  a = 3.9313654378056526, total energy = -6.9329113932795465

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: -6.932911
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.9313654482364777, total energy = -6.932911393279543

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: -6.932911
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.931365412473684, total energy = -6.932911393279538

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: -6.932911
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.931365437805656, total energy = -6.932911393279538

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: -6.932911
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.9313654251396652, total energy = -6.932911393279534

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: -6.932911
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.9313654080033302, total energy = -6.932911393279537

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: -6.932911
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.9313654303550765, total energy = -6.932911393279533

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: -6.932911
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.9313654378056544, total energy = -6.932911393279547

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: -6.932911
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.931365425884724, total energy = -6.932911393279527

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: -6.932911
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.931365398876366, total energy = -6.932911393279533

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: -6.932911
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.931365430355072, total energy = -6.932911393279535

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: -6.932911
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.9313654303550747, total energy = -6.932911393279537

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: -6.932911
         Iterations: 36
         Function evaluations: 80
Results for this minimization:
  a = 3.93136551380158, total energy = -6.932911393279498

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: -6.932911
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.9313654355704792, total energy = -6.93291139327954

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: -6.932911
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.9313654303550747, total energy = -6.932911393279531

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: -6.932911
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.931365422831732, total energy = -6.93291139327953

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: -6.932911
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.931365428119899, total energy = -6.932911393279529

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: -6.932911
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 3.931365434188048, total energy = -6.932911393279541

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: -6.932911
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 3.9313654303550716, total energy = -6.932911393279535

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: -6.932911
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.931365424464457, total energy = -6.932911393279528

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: -6.932911
         Iterations: 32
         Function evaluations: 70
Results for this minimization:
  a = 3.931365430355072, total energy = -6.932911393279528

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: -6.932911
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 3.931365430355073, total energy = -6.93291139327953

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: -6.932911
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 3.931365430355072, total energy = -6.932911393279535

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: -6.932911
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 3.931365422112867, total energy = -6.9329113932795305

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: -6.932911
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 3.931365424743853, total energy = -6.932911393279524

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: -6.932911
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 3.931365430355072, total energy = -6.932911393279531

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: -6.932911
         Iterations: 36
         Function evaluations: 80
Results for this minimization:
  a = 3.9313654258847226, total energy = -6.932911393279524

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: -6.932911
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.9313654253724954, total energy = -6.932911393279535

Attempting to perform relaxation using initial lattice constant guess of a = 4.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.932911
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.9313654236495506, total energy = -6.932911393279524

Attempting to perform relaxation using initial lattice constant guess of a = 4.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.932911
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 3.9313654281198964, total energy = -6.9329113932795305

Attempting to perform relaxation using initial lattice constant guess of a = 5.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.932911
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.9313654005527496, total energy = -6.9329113932795305

Attempting to perform relaxation using initial lattice constant guess of a = 5.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.932911
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.9313654238358122, total energy = -6.93291139327952

Attempting to perform relaxation using initial lattice constant guess of a = 5.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.932911
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.9313654342666258, total energy = -6.932911393279529

Attempting to perform relaxation using initial lattice constant guess of a = 5.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.932911
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.931365415704205, total energy = -6.932911393279517

Attempting to perform relaxation using initial lattice constant guess of a = 5.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.932911
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.931365422112866, total energy = -6.9329113932795305

Attempting to perform relaxation using initial lattice constant guess of a = 5.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.932911
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.9313653817225713, total energy = -6.932911393279515

Attempting to perform relaxation using initial lattice constant guess of a = 5.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.932911
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.9313654183002615, total energy = -6.932911393279523

Attempting to perform relaxation using initial lattice constant guess of a = 5.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.932911
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.931365404475944, total energy = -6.932911393279527

Attempting to perform relaxation using initial lattice constant guess of a = 6.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.932911
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.9313654281198933, total energy = -6.932911393279522

Attempting to perform relaxation using initial lattice constant guess of a = 6.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.932911
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.931365434266625, total energy = -6.932911393279535

Attempting to perform relaxation using initial lattice constant guess of a = 6.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.050501
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 6.654819055547705, total energy = -0.05050081494356279

Attempting to perform relaxation using initial lattice constant guess of a = 6.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.050501
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 6.654819067893549, total energy = -0.05050081494356268

Attempting to perform relaxation using initial lattice constant guess of a = 6.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.050501
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 6.6548190702451375, total energy = -0.05050081494356273

Attempting to perform relaxation using initial lattice constant guess of a = 6.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.050501
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 6.654819055588449, total energy = -0.050500814943562955

Attempting to perform relaxation using initial lattice constant guess of a = 6.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.050501
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 6.65481904875487, total energy = -0.05050081494356279

Attempting to perform relaxation using initial lattice constant guess of a = 6.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.050501
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 6.654819065544871, total energy = -0.05050081494356279

Attempting to perform relaxation using initial lattice constant guess of a = 7.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.050501
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 6.654819058999418, total energy = -0.05050081494356273

Attempting to perform relaxation using initial lattice constant guess of a = 7.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.050501
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 6.654819066470372, total energy = -0.05050081494356262

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


Attempting to perform relaxation using initial lattice constant guess of a = [3.93136544] Angstroms and c = 5.1359143013532 = ([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 = 7.125 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 = [3.93136544] Angstroms and c = 5.456908945187775 = ([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 = 7.125 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 = [3.93136544] Angstroms and c = 5.777903589022349 = ([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 = 7.125 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 = [3.93136544] Angstroms and c = 6.098898232856924 = ([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 = 7.125 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 = [3.93136544] Angstroms and c = 6.419892876691499 = ([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 = 7.125 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 = [3.93136544] Angstroms and c = 6.740887520526074 = ([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 = 7.125 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 = [3.93136544] Angstroms and c = 7.061882164360648 = ([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 = 7.125 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 = [3.93136544] Angstroms and c = 7.382876808195223 = ([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 = 7.125 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 = [3.93136544] Angstroms and c = 7.703871452029798 = ([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 = 7.125 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 = [3.93136544] Angstroms, c = [6.41989288] Angstroms, c/a = 1.632993

 Total energy: -6.932911393279547 eV

 Cohesive energy: -1.7332278483198869 eV/atom

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