Element = Lattice = Model = Element: Nb
Lattice: hcp
Model: MEAM_LAMMPS_SaLee_2008_NbFe__MO_162036141261_001
Computed model cutoff of 3.999999990463257 Angstroms
Computed isolated atomic energy of 0.0 eV for species Nb

==============================================================================
==============================================================================
 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: -29.290814
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.945212100446228, total energy = -29.29081422896589

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: -29.290814
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.9452121074777082, total energy = -29.290814228965875

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: -29.290814
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.945212095975876, total energy = -29.290814228965882

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: -29.290814
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.9452121056616374, total energy = -29.290814228965882

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: -29.290814
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 2.945212103426459, total energy = -29.29081422896589

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: -29.290814
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.945212097465994, total energy = -29.29081422896588

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: -29.290814
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.945212099980562, total energy = -29.29081422896588

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: -29.290814
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.945212087361142, total energy = -29.290814228965893

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: -29.290814
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.9452120957896133, total energy = -29.290814228965882

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: -29.290814
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.9452120818663405, total energy = -29.290814228965875

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: -29.290814
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.9452120840083804, total energy = -29.290814228965875

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: -29.290814
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.9452120934613024, total energy = -29.29081422896588

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: -29.290814
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.945212095975876, total energy = -29.290814228965882

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: -29.290814
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.9452120888978253, total energy = -29.290814228965875

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: -29.290814
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 2.945212085172535, total energy = -29.290814228965885

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: -29.290814
         Iterations: 32
         Function evaluations: 67
Results for this minimization:
  a = 2.9452120894799005, total energy = -29.290814228965875

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: -29.290814
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 2.945212083309888, total energy = -29.29081422896588

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: -29.290814
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.945212097838521, total energy = -29.29081422896588

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: -29.290814
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.9452120974659923, total energy = -29.29081422896588

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: -29.290814
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.94521209783852, total energy = -29.290814228965882

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: -29.290814
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.9452121045440425, total energy = -29.290814228965868

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: -29.290814
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.9452121016744037, total energy = -29.29081422896588

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: -29.290814
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.9452120912028477, total energy = -29.29081422896588

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: -29.290814
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.9452120984904444, total energy = -29.290814228965882

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: -29.290814
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 2.945212095975875, total energy = -29.290814228965882

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.94521209] Angstroms and c = 3.847608959099814 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.295934
         Iterations: 69
         Function evaluations: 151
Results for this minimization:
  a = 2.9888188821671333, c = 4.6718273068879, total energy = -29.295934268203755

Attempting to perform relaxation using initial lattice constant guess of a = [2.94521209] Angstroms and c = 4.088084519043552 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.295934
         Iterations: 69
         Function evaluations: 149
Results for this minimization:
  a = 2.988818867697461, c = 4.671827325320329, total energy = -29.29593426820375

Attempting to perform relaxation using initial lattice constant guess of a = [2.94521209] Angstroms and c = 4.328560078987291 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.295934
         Iterations: 71
         Function evaluations: 148
Results for this minimization:
  a = 2.988818878676345, c = 4.6718273484486295, total energy = -29.29593426820375

Attempting to perform relaxation using initial lattice constant guess of a = [2.94521209] Angstroms and c = 4.569035638931029 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.295934
         Iterations: 71
         Function evaluations: 153
Results for this minimization:
  a = 2.9888188494630867, c = 4.671827389935551, total energy = -29.29593426820376

Attempting to perform relaxation using initial lattice constant guess of a = [2.94521209] Angstroms and c = 4.809511198874768 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.295934
         Iterations: 68
         Function evaluations: 148
Results for this minimization:
  a = 2.988818899596524, c = 4.671827216401244, total energy = -29.295934268203748

Attempting to perform relaxation using initial lattice constant guess of a = [2.94521209] Angstroms and c = 5.049986758818506 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.295934
         Iterations: 72
         Function evaluations: 153
Results for this minimization:
  a = 2.988818850868088, c = 4.671827373985623, total energy = -29.295934268203762

Attempting to perform relaxation using initial lattice constant guess of a = [2.94521209] Angstroms and c = 5.290462318762245 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.295934
         Iterations: 74
         Function evaluations: 164
Results for this minimization:
  a = 2.9888188862337874, c = 4.671827266870393, total energy = -29.295934268203748

Attempting to perform relaxation using initial lattice constant guess of a = [2.94521209] Angstroms and c = 5.530937878705983 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.295934
         Iterations: 76
         Function evaluations: 163
Results for this minimization:
  a = 2.9888188684615242, c = 4.671827361844091, total energy = -29.295934268203762

Attempting to perform relaxation using initial lattice constant guess of a = [2.94521209] Angstroms and c = 5.771413438649722 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.295934
         Iterations: 74
         Function evaluations: 162
Results for this minimization:
  a = 2.988818854579792, c = 4.671827389928166, total energy = -29.29593426820376

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

 Final lattice Constants:
   a = 2.988818850868088 Angstroms, c = 4.671827373985623 Angstroms, c/a = 1.563102

 Total energy: -29.295934268203762 eV

 Cohesive energy: -7.323983567050941 eV/atom

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