Element = Lattice = Model = Element: Fe
Lattice: hcp
Model: MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_000
Computed model cutoff of 4.79999999620023 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: -17.040705
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.5525917172431978, total energy = -17.040705232248477

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: -17.040705
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.552591716870666, total energy = -17.040705232248477

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: -17.040705
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.5525917252525687, total energy = -17.040705232248474

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: -17.040705
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 2.5525917173712562, total energy = -17.04070523224848

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: -17.040705
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 2.552591716870668, total energy = -17.04070523224848

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: -17.040705
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.5525917166378367, total energy = -17.04070523224848

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: -17.040705
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.5525917172431956, total energy = -17.040705232248484

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: -17.040705
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.5525917168706656, total energy = -17.040705232248477

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: -17.040705
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.552591716870667, total energy = -17.040705232248484

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: -17.040705
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.5525917166378354, total energy = -17.040705232248477

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: -17.040705
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.5525917084887624, total energy = -17.040705232248474

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: -17.040705
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.5525917166465657, total energy = -17.040705232248477

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: -17.040705
         Iterations: 32
         Function evaluations: 67
Results for this minimization:
  a = 2.5525917168706656, total energy = -17.040705232248477

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: -17.040705
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.552591712679714, total energy = -17.040705232248477

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: -17.040705
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.5525917172431942, total energy = -17.040705232248477

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: -17.040705
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.5525917168706656, total energy = -17.040705232248477

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: -17.040705
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.552591717429458, total energy = -17.04070523224848

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: -17.040705
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.5525917153572664, total energy = -17.040705232248474

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: -17.040705
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.5525917172431942, total energy = -17.04070523224848

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: -17.040705
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.5525917168706656, total energy = -17.040705232248477

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: -17.040705
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.552591717243194, total energy = -17.040705232248477

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: -17.040705
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.552591717615721, total energy = -17.040705232248477

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: -17.040705
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.5525917175691575, total energy = -17.040705232248477

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: -17.040705
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 2.5525917212944442, total energy = -17.04070523224847

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: -17.040705
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.5525917157530773, total energy = -17.040705232248477

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: -17.040705
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.552591712120922, total energy = -17.04070523224848

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: -17.040705
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.5525917174294563, total energy = -17.040705232248477

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: -17.040705
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.552591728977859, total energy = -17.04070523224847

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: -17.040705
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.5525917001068548, total energy = -17.04070523224847

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: -17.040705
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.552591721605858, total energy = -17.040705232248474

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: -17.040705
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.552591724996456, total energy = -17.040705232248474

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: -17.040705
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.5525917142163923, total energy = -17.040705232248477

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.55259172] Angstroms and c = 3.3346918554136034 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.042875
         Iterations: 73
         Function evaluations: 154
Results for this minimization:
  a = 2.562914333992793, c = 4.135204036850004, total energy = -17.042875235357652

Attempting to perform relaxation using initial lattice constant guess of a = [2.55259172] Angstroms and c = 3.5431100963769535 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.042875
         Iterations: 65
         Function evaluations: 141
Results for this minimization:
  a = 2.562914336582321, c = 4.135204057121057, total energy = -17.042875235357652

Attempting to perform relaxation using initial lattice constant guess of a = [2.55259172] Angstroms and c = 3.7515283373403037 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.042875
         Iterations: 68
         Function evaluations: 151
Results for this minimization:
  a = 2.5629143243183563, c = 4.135204068178701, total energy = -17.042875235357652

Attempting to perform relaxation using initial lattice constant guess of a = [2.55259172] Angstroms and c = 3.959946578303654 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.042875
         Iterations: 65
         Function evaluations: 141
Results for this minimization:
  a = 2.5629143260515557, c = 4.135204081068564, total energy = -17.04287523535766

Attempting to perform relaxation using initial lattice constant guess of a = [2.55259172] Angstroms and c = 4.168364819267004 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.042875
         Iterations: 68
         Function evaluations: 144
Results for this minimization:
  a = 2.5629143246458908, c = 4.1352040155333, total energy = -17.04287523535765

Attempting to perform relaxation using initial lattice constant guess of a = [2.55259172] Angstroms and c = 4.376783060230354 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.042875
         Iterations: 70
         Function evaluations: 150
Results for this minimization:
  a = 2.5629143319702363, c = 4.135204058307857, total energy = -17.04287523535765

Attempting to perform relaxation using initial lattice constant guess of a = [2.55259172] Angstroms and c = 4.585201301193704 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.042875
         Iterations: 70
         Function evaluations: 149
Results for this minimization:
  a = 2.562914319450048, c = 4.1352041078658335, total energy = -17.042875235357645

Attempting to perform relaxation using initial lattice constant guess of a = [2.55259172] Angstroms and c = 4.793619542157055 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.042875
         Iterations: 76
         Function evaluations: 159
Results for this minimization:
  a = 2.562914326090442, c = 4.135204051348122, total energy = -17.042875235357652

Attempting to perform relaxation using initial lattice constant guess of a = [2.55259172] Angstroms and c = 5.002037783120405 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.042875
         Iterations: 72
         Function evaluations: 151
Results for this minimization:
  a = 2.5629143302161843, c = 4.135204069109445, total energy = -17.042875235357652

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

 Final lattice Constants:
   a = 2.5629143260515557 Angstroms, c = 4.135204081068564 Angstroms, c/a = 1.613477

 Total energy: -17.04287523535766 eV

 Cohesive energy: -4.260718808839415 eV/atom

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