Element = Lattice = Model = Element: Mo
Lattice: hcp
Model: MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_486450342170_001
Computed model cutoff of 4.79999999620023 Angstroms
Computed isolated atomic energy of 0.0 eV for species Mo

==============================================================================
==============================================================================
 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: -26.749947
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.810415157675747, total energy = -26.749946512100916

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: -26.749947
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.810415167442989, total energy = -26.749946512100916

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: -26.749947
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.810415177664254, total energy = -26.7499465121009

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: -26.749947
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 2.810415161750285, total energy = -26.749946512100912

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: -26.749947
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.810415168106559, total energy = -26.749946512100912

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: -26.749947
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.810415151319468, total energy = -26.749946512100923

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: -26.749947
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.8104151483625177, total energy = -26.749946512100923

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: -26.749947
         Iterations: 36
         Function evaluations: 74
Results for this minimization:
  a = 2.810415151063353, total energy = -26.749946512100912

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: -26.749947
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 2.810415168106558, total energy = -26.749946512100912

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: -26.749947
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 2.8104151565581574, total energy = -26.749946512100927

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: -26.749947
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.810415145754815, total energy = -26.749946512100898

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: -26.749947
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.8104151485720643, total energy = -26.749946512100916

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: -26.749947
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.810415168700274, total energy = -26.74994651210091

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: -26.749947
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 2.8104151418432597, total energy = -26.749946512100927

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: -26.749947
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.810415146639571, total energy = -26.749946512100912

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: -26.749947
         Iterations: 32
         Function evaluations: 70
Results for this minimization:
  a = 2.810415148362517, total energy = -26.749946512100912

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: -26.749947
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.810415158886462, total energy = -26.749946512100912

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: -26.749947
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.810415158746764, total energy = -26.74994651210092

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: -26.749947
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.8104151585837824, total energy = -26.749946512100927

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: -26.749947
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.8104151672334408, total energy = -26.749946512100905

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: -26.749947
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.810415169224142, total energy = -26.7499465121009

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: -26.749947
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.810415153857318, total energy = -26.74994651210092

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: -26.749947
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.8104151433799416, total energy = -26.749946512100905

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: -26.749947
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.810415164020375, total energy = -26.749946512100916

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: -26.749947
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.81041515879333, total energy = -26.749946512100912

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: -26.749947
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.8104151532024857, total energy = -26.749946512100912

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: -26.749947
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.81041515675606, total energy = -26.749946512100916

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: -26.749947
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 2.810415162501158, total energy = -26.749946512100923

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: -26.749947
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.8104151474311916, total energy = -26.74994651210091

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: -26.749947
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.8104151612380504, total energy = -26.749946512100912

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: -26.749947
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 2.810415148572066, total energy = -26.749946512100916

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: -26.749947
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.8104151697829334, total energy = -26.74994651210091

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.81041516] Angstroms and c = 3.671510986107513 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -26.760242
         Iterations: 71
         Function evaluations: 147
Results for this minimization:
  a = 2.8352565777998455, c = 4.510433586937387, total energy = -26.760242300408756

Attempting to perform relaxation using initial lattice constant guess of a = [2.81041516] Angstroms and c = 3.9009804227392326 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -26.760242
         Iterations: 69
         Function evaluations: 150
Results for this minimization:
  a = 2.8352565813556385, c = 4.510433575018487, total energy = -26.76024230040876

Attempting to perform relaxation using initial lattice constant guess of a = [2.81041516] Angstroms and c = 4.130449859370952 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -26.760242
         Iterations: 72
         Function evaluations: 150
Results for this minimization:
  a = 2.835256573527966, c = 4.5104335996936396, total energy = -26.760242300408752

Attempting to perform relaxation using initial lattice constant guess of a = [2.81041516] Angstroms and c = 4.359919296002672 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -26.760242
         Iterations: 69
         Function evaluations: 144
Results for this minimization:
  a = 2.8352565765050546, c = 4.51043360340115, total energy = -26.76024230040875

Attempting to perform relaxation using initial lattice constant guess of a = [2.81041516] Angstroms and c = 4.589388732634392 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -26.760242
         Iterations: 64
         Function evaluations: 135
Results for this minimization:
  a = 2.8352565860972265, c = 4.510433555970867, total energy = -26.760242300408745

Attempting to perform relaxation using initial lattice constant guess of a = [2.81041516] Angstroms and c = 4.818858169266111 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -26.760242
         Iterations: 70
         Function evaluations: 147
Results for this minimization:
  a = 2.83525659801884, c = 4.510433562089057, total energy = -26.76024230040875

Attempting to perform relaxation using initial lattice constant guess of a = [2.81041516] Angstroms and c = 5.04832760589783 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -26.760242
         Iterations: 82
         Function evaluations: 173
Results for this minimization:
  a = 2.8352565990039325, c = 4.510433574278721, total energy = -26.760242300408756

Attempting to perform relaxation using initial lattice constant guess of a = [2.81041516] Angstroms and c = 5.27779704252955 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -26.760242
         Iterations: 71
         Function evaluations: 151
Results for this minimization:
  a = 2.835256566366218, c = 4.5104336290843134, total energy = -26.760242300408752

Attempting to perform relaxation using initial lattice constant guess of a = [2.81041516] Angstroms and c = 5.50726647916127 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -26.760242
         Iterations: 74
         Function evaluations: 153
Results for this minimization:
  a = 2.8352565870277124, c = 4.510433583348114, total energy = -26.760242300408752

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

 Final lattice Constants:
   a = 2.8352565813556385 Angstroms, c = 4.510433575018487 Angstroms, c/a = 1.590838

 Total energy: -26.76024230040876 eV

 Cohesive energy: -6.69006057510219 eV/atom

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