Element = Lattice = Model = Element: Mg
Lattice: hcp
Model: MEAM_LAMMPS_KimJeonLee_2015_MgCa__MO_611309973581_002
Computed model cutoff of 7.000000004544876 Angstroms
Computed isolated atomic energy of 0.0 eV for species Mg

==============================================================================
==============================================================================
 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: -7.360000
         Iterations: 41
         Function evaluations: 86
Results for this minimization:
  a = 3.946000027656561, total energy = -7.3600000010876165

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: -7.360000
         Iterations: 41
         Function evaluations: 86
Results for this minimization:
  a = 3.9460000050254163, total energy = -7.360000001087618

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: -7.360000
         Iterations: 40
         Function evaluations: 83
Results for this minimization:
  a = 3.945999998599291, total energy = -7.360000001087618

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: -7.360000
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.946000002697122, total energy = -7.360000001087618

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: -7.360000
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.946000009775167, total energy = -7.360000001087617

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: -7.360000
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.94600000791252, total energy = -7.360000001087617

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: -7.360000
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.9460000067949292, total energy = -7.360000001087619

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: -7.360000
         Iterations: 39
         Function evaluations: 80
Results for this minimization:
  a = 3.9460000041872263, total energy = -7.360000001087618

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: -7.360000
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.9460000161081594, total energy = -7.360000001087617

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: -7.360000
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.9459999994374835, total energy = -7.360000001087618

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: -7.360000
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.9460000075399884, total energy = -7.360000001087619

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: -7.360000
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.946000010147687, total energy = -7.360000001087618

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: -7.360000
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 3.9459999995306134, total energy = -7.360000001087618

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: -7.360000
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.945999996241884, total energy = -7.360000001087617

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: -7.360000
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.9460000029532294, total energy = -7.360000001087619

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: -7.360000
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 3.945999998718617, total energy = -7.360000001087617

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: -7.360000
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.9460000164806868, total energy = -7.3600000010876165

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: -7.360000
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.9460000024701003, total energy = -7.360000001087618

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: -7.360000
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.9460000030696407, total energy = -7.360000001087617

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: -7.360000
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 3.946000000834467, total energy = -7.360000001087617

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: -7.360000
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.946000001498033, total energy = -7.360000001087619

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: -7.360000
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 3.9459999996819537, total energy = -7.360000001087618

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: -7.360000
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 3.9460000209510326, total energy = -7.360000001087616

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: -7.360000
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 3.9460000059101734, total energy = -7.360000001087619

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: -7.360000
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 3.946000002883375, total energy = -7.360000001087619

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: -7.360000
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 3.94600000474602, total energy = -7.36000000108762

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: -7.360000
         Iterations: 33
         Function evaluations: 68
Results for this minimization:
  a = 3.9460000010207295, total energy = -7.360000001087618

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: -7.360000
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.9460000180406496, total energy = -7.360000001087619

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: -7.360000
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.946000009216368, total energy = -7.360000001087618

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: -7.360000
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.9459999947575843, total energy = -7.360000001087618

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: -7.360000
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.946000017225743, total energy = -7.3600000010876165

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: -7.360000
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.9460000067017957, total energy = -7.360000001087618

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: -7.360000
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.9460000172257423, total energy = -7.360000001087617

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: -7.360000
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.9460000017657846, total energy = -7.360000001087617

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: -7.360000
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.946000019833445, total energy = -7.3600000010876165

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: -7.360000
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 3.946000016236213, total energy = -7.360000001087618

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: -7.360000
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.9460000170394762, total energy = -7.360000001087618

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: -7.360000
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.9460000146646053, total energy = -7.360000001087617

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: -7.360000
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.9460000116378042, total energy = -7.360000001087618

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: -7.360000
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.946000004396773, total energy = -7.360000001087619

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: -7.360000
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.9459999918937636, total energy = -7.360000001087619

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: -7.360000
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 3.946000012336297, total energy = -7.360000001087619

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: -7.360000
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 3.9460000180406496, total energy = -7.36000000108762

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: -7.360000
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 3.9460000000311983, total energy = -7.360000001087619

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: -7.360000
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 3.9460000127553903, total energy = -7.360000001087619

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: -7.360000
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.946000015363092, total energy = -7.360000001087618

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: -7.360000
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.946000010892746, total energy = -7.360000001087618

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: -7.360000
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.946000008843839, total energy = -7.3600000010876165

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: -7.360000
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 3.945999993756411, total energy = -7.360000001087617

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: -7.360000
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.946000024303788, total energy = -7.3600000010876165

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


Attempting to perform relaxation using initial lattice constant guess of a = [3.946] Angstroms and c = 5.155032819545466 = ([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 = [3.946] Angstroms and c = 5.477222370767058 = ([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 = [3.946] Angstroms and c = 5.79941192198865 = ([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 = [3.946] Angstroms and c = 6.121601473210242 = ([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 = [3.946] Angstroms and c = 6.4437910244318335 = ([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 = [3.946] Angstroms and c = 6.765980575653425 = ([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 = [3.946] Angstroms and c = 7.088170126875017 = ([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 = [3.946] Angstroms and c = 7.410359678096609 = ([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 = [3.946] Angstroms and c = 7.7325492293182005 = ([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 = [3.946] Angstroms, c = [6.44379102] Angstroms, c/a = 1.632993

 Total energy: -7.36000000108762 eV

 Cohesive energy: -1.840000000271905 eV/atom

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