Element = Lattice = Model = Element: Nb
Lattice: hcp
Model: MEAM_LAMMPS_SaLee_2008_NbFe__MO_162036141261_000
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: 75
Results for this minimization:
  a = 2.945212082855871, 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: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.9452120806556197, total energy = -29.29081422896588

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: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.9452120880421697, total energy = -29.290814228965885

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: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.945212084800005, total energy = -29.29081422896588

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: 73
Results for this minimization:
  a = 2.9452120810747155, total energy = -29.29081422896587

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: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.945212080946659, total energy = -29.290814228965875

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: 69
Results for this minimization:
  a = 2.945212092425208, total energy = -29.290814228965885

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: 32
         Function evaluations: 70
Results for this minimization:
  a = 2.945212090015411, 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: 70
Results for this minimization:
  a = 2.9452120885252953, total energy = -29.29081422896587

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: 73
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: 74
Results for this minimization:
  a = 2.9452120906091293, total energy = -29.29081422896588

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: 76
Results for this minimization:
  a = 2.945212101936339, total energy = -29.290814228965882

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: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.9452120991423714, total energy = -29.290814228965875

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: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.9452120814239606, total energy = -29.290814228965875

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: 36
         Function evaluations: 75
Results for this minimization:
  a = 2.945212095242457, 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: 76
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: 73
         Function evaluations: 158
Results for this minimization:
  a = 2.9888188707288004, c = 4.671827329884568, 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: 75
         Function evaluations: 159
Results for this minimization:
  a = 2.9888188628237096, c = 4.671827384058094, total energy = -29.295934268203755

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: 72
         Function evaluations: 153
Results for this minimization:
  a = 2.9888188720559894, c = 4.6718273413190845, total energy = -29.29593426820376

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: 63
         Function evaluations: 142
Results for this minimization:
  a = 2.9888188661202943, c = 4.671827310891565, total energy = -29.295934268203755

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: 64
         Function evaluations: 140
Results for this minimization:
  a = 2.988818875995083, c = 4.671827324265166, total energy = -29.29593426820377

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: 75
         Function evaluations: 163
Results for this minimization:
  a = 2.988818889460789, c = 4.6718272444113556, total energy = -29.29593426820375

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: 72
         Function evaluations: 159
Results for this minimization:
  a = 2.9888188722332973, c = 4.671827270519563, 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: 161
Results for this minimization:
  a = 2.988818871430108, c = 4.671827361266061, total energy = -29.295934268203755

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: 81
         Function evaluations: 174
Results for this minimization:
  a = 2.988818840194396, c = 4.671827462534283, total energy = -29.295934268203755

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

 Final lattice Constants:
   a = 2.988818875995083 Angstroms, c = 4.671827324265166 Angstroms, c/a = 1.563102

 Total energy: -29.29593426820377 eV

 Cohesive energy: -7.323983567050942 eV/atom

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