Element = Lattice = Model = Element: Mo
Lattice: hcp
Model: MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_380272712420_001
Computed model cutoff of 5.999999990463257 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: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.810415157675747, total energy = -26.749946512084556

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 = 2.8104151658713823, total energy = -26.749946512084566

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: 39
         Function evaluations: 81
Results for this minimization:
  a = 2.8104151687584817, total energy = -26.74994651208456

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: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.8104151614941713, total energy = -26.74994651208457

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: 82
Results for this minimization:
  a = 2.810415166430178, total energy = -26.749946512084573

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: 84
Results for this minimization:
  a = 2.810415145568551, total energy = -26.749946512084566

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: 77
Results for this minimization:
  a = 2.810415169224144, total energy = -26.74994651208456

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: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.8104151468724012, total energy = -26.749946512084552

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: 78
Results for this minimization:
  a = 2.810415168851616, total energy = -26.749946512084563

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 = -26.749946512084573

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: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.810415169328918, total energy = -26.749946512084563

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: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.8104151490144424, total energy = -26.749946512084563

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: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.8104151687584817, total energy = -26.749946512084556

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: 71
Results for this minimization:
  a = 2.810415146732703, total energy = -26.749946512084556

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: 33
         Function evaluations: 69
Results for this minimization:
  a = 2.8104151664243546, total energy = -26.74994651208456

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: 68
Results for this minimization:
  a = 2.810415149433538, total energy = -26.749946512084556

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: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.810415165871381, total energy = -26.74994651208457

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: 73
Results for this minimization:
  a = 2.8104151610750705, total energy = -26.749946512084563

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: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.8104151587351223, total energy = -26.74994651208457

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: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.810415172891225, total energy = -26.749946512084563

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: 80
Results for this minimization:
  a = 2.810415169224142, total energy = -26.749946512084556

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: 73
Results for this minimization:
  a = 2.8104151565581534, total energy = -26.749946512084577

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: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.810415141284466, total energy = -26.74994651208455

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 = 2.8104151643812623, total energy = -26.749946512084563

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: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.8104151681065552, total energy = -26.749946512084563

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: 77
Results for this minimization:
  a = 2.8104151517618456, total energy = -26.74994651208456

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: 77
Results for this minimization:
  a = 2.810415156558154, total energy = -26.749946512084588

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: 82
Results for this minimization:
  a = 2.8104151570005342, total energy = -26.74994651208456

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 = 2.8104151658713787, total energy = -26.749946512084563

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: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.8104151655454173, total energy = -26.749946512084566

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: 79
Results for this minimization:
  a = 2.8104151471343366, total energy = -26.749946512084556

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: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.8104151479899855, total energy = -26.74994651208457

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: -26.749947
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.8104151708539575, total energy = -26.74994651208455

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: -26.749947
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.81041515297256, total energy = -26.749946512084566

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: -26.749947
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.810415151866617, total energy = -26.749946512084566

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: -26.749947
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.810415156191449, total energy = -26.74994651208457

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: -26.749947
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.8104151604697076, total energy = -26.749946512084563

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: -26.749947
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.810415169224143, total energy = -26.749946512084552

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: -26.749947
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.8104151654988465, total energy = -26.749946512084563

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: -26.749947
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.8104151600040472, total energy = -26.74994651208457

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: -26.749947
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 2.810415166988961, total energy = -26.749946512084563

==============================================================================
==============================================================================
 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 = 3.671510986107508 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -26.760242
         Iterations: 73
         Function evaluations: 156
Results for this minimization:
  a = 2.835256572192952, c = 4.510433589198937, total energy = -26.760242300338213

Attempting to perform relaxation using initial lattice constant guess of a = [2.81041516] Angstroms and c = 3.9009804227392273 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -26.760242
         Iterations: 72
         Function evaluations: 155
Results for this minimization:
  a = 2.8352565939618186, c = 4.510433582196457, total energy = -26.760242300338213

Attempting to perform relaxation using initial lattice constant guess of a = [2.81041516] Angstroms and c = 4.130449859370946 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -26.760242
         Iterations: 72
         Function evaluations: 149
Results for this minimization:
  a = 2.8352566129981893, c = 4.510433524265801, total energy = -26.760242300338202

Attempting to perform relaxation using initial lattice constant guess of a = [2.81041516] Angstroms and c = 4.359919296002666 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -26.760242
         Iterations: 69
         Function evaluations: 147
Results for this minimization:
  a = 2.8352565978152153, c = 4.510433534274128, total energy = -26.76024230033821

Attempting to perform relaxation using initial lattice constant guess of a = [2.81041516] Angstroms and c = 4.589388732634385 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -26.760242
         Iterations: 67
         Function evaluations: 143
Results for this minimization:
  a = 2.8352565897617357, c = 4.51043365852702, total energy = -26.760242300338188

Attempting to perform relaxation using initial lattice constant guess of a = [2.81041516] Angstroms and c = 4.818858169266104 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -26.760242
         Iterations: 76
         Function evaluations: 158
Results for this minimization:
  a = 2.8352566039760054, c = 4.510433532909161, total energy = -26.76024230033822

Attempting to perform relaxation using initial lattice constant guess of a = [2.81041516] Angstroms and c = 5.048327605897823 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -26.760242
         Iterations: 72
         Function evaluations: 154
Results for this minimization:
  a = 2.8352565797254883, c = 4.51043361475457, total energy = -26.760242300338213

Attempting to perform relaxation using initial lattice constant guess of a = [2.81041516] Angstroms and c = 5.277797042529542 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -26.760242
         Iterations: 70
         Function evaluations: 149
Results for this minimization:
  a = 2.8352565977299813, c = 4.510433541937434, total energy = -26.760242300338213

Attempting to perform relaxation using initial lattice constant guess of a = [2.81041516] Angstroms and c = 5.507266479161261 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -26.760242
         Iterations: 74
         Function evaluations: 159
Results for this minimization:
  a = 2.8352565799059755, c = 4.510433594312708, total energy = -26.76024230033821

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

 Final lattice Constants:
   a = 2.8352566039760054 Angstroms, c = 4.510433532909161 Angstroms, c/a = 1.590838

 Total energy: -26.76024230033822 eV

 Cohesive energy: -6.690060575084555 eV/atom

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