Element = Lattice = Model = Element: Mo
Lattice: hcp
Model: MEAM_LAMMPS_ParkFellingerLenosky_2012_Mo__MO_269937397263_000
Computed model cutoff of 5.899999816417697 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))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.0 Angstroms
Exception message:
Attempted to evaluate energy at a = 0.49999999999999956 Angstroms and c = 0.8164965809277253 Angstroms; the model cutoff was estimated to be 5.899999816417697 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.125 Angstroms
Exception message:
Attempted to evaluate energy at a = 0.5624999999999987 Angstroms and c = 0.9185586535436896 Angstroms; the model cutoff was estimated to be 5.899999816417697 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 1.25 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.25 Angstroms
Exception message:
Attempted to evaluate energy at a = 0.375 Angstroms and c = 0.6123724356957945 Angstroms; the model cutoff was estimated to be 5.899999816417697 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


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: 126.251966
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 1.5557834357605322, total energy = 126.2519664785619

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: 126.251966
         Iterations: 31
         Function evaluations: 66
Results for this minimization:
  a = 1.555783420801163, total energy = 126.25196647856194

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: 126.251966
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 1.5557834255509075, total energy = 126.25196647856174

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: -25.565051
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.7857306102290744, total energy = -25.56505103882274

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: -25.565051
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.7857306096702814, total energy = -25.56505103882279

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: -25.565051
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.785730659961702, total energy = -25.565051038822567

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: -25.565051
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.7857306359219374, total energy = -25.565051038822716

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: -25.565051
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.7857306152582186, total energy = -25.56505103882274

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: -25.565051
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.785730633512139, total energy = -25.56505103882269

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: -25.565051
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.7857306096702814, total energy = -25.565051038822784

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: -25.565051
         Iterations: 32
         Function evaluations: 70
Results for this minimization:
  a = 2.7857305906713012, total energy = -25.56505103882266

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: -25.565051
         Iterations: 32
         Function evaluations: 70
Results for this minimization:
  a = 2.7857306078076363, total energy = -25.565051038822794

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: -25.565051
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.785730595566565, total energy = -25.565051038822727

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: -25.565051
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.785730639845132, total energy = -25.56505103882266

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: -25.565051
         Iterations: 35
         Function evaluations: 78
Results for this minimization:
  a = 2.7857306133955717, total energy = -25.565051038822677

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: -25.565051
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.7857306022546258, total energy = -25.565051038822684

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: -25.565051
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.78573061148636, total energy = -25.56505103882274

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: -25.565051
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.7857306102290735, total energy = -25.565051038822737

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: -25.565051
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.7857306115329257, total energy = -25.565051038822695

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: -25.565051
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.7857306096702814, total energy = -25.56505103882279

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: -25.565051
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 2.785730609670279, total energy = -25.565051038822762

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: -25.565051
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.7857306361198413, total energy = -25.56505103882268

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: -2.275320
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 4.528179807029664, total energy = -2.275320179380115

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: -2.275320
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 4.528179806564002, total energy = -2.2753201793801168

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: -2.275320
         Iterations: 34
         Function evaluations: 70
Results for this minimization:
  a = 4.528179803164676, total energy = -2.275320179380117

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: -2.275320
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 4.52817981094122, total energy = -2.2753201793801145

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: -2.275320
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 4.528179804375396, total energy = -2.2753201793801168

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: -2.275320
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 4.528179809451103, total energy = -2.2753201793801163

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: -2.275320
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 4.5281798000884, total energy = -2.275320179380118

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: -25.565051
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.7857306096702814, total energy = -25.56505103882277

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: -2.275320
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 4.528179806098342, total energy = -2.275320179380116

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: -2.275320
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 4.528179805283434, total energy = -2.2753201793801168

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: -25.565051
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.7857306252582936, total energy = -25.565051038822723

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: -25.565051
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.7857306078076327, total energy = -25.565051038822784

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: -25.565051
         Iterations: 38
         Function evaluations: 84
Results for this minimization:
  a = 2.785730615258217, total energy = -25.565051038822723

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: -25.565051
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.7857305955665597, total energy = -25.565051038822716

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: -2.275320
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 4.528179800254292, total energy = -2.275320179380118

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: -25.565051
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.785730615258209, total energy = -25.56505103882274

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.78573061] Angstroms and c = 3.639263226657042 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.611451
         Iterations: 69
         Function evaluations: 149
Results for this minimization:
  a = 2.7434343207364247, c = 4.692355265291928, total energy = -25.61145127791352

Attempting to perform relaxation using initial lattice constant guess of a = [2.78573061] Angstroms and c = 3.8667171783231074 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.611451
         Iterations: 72
         Function evaluations: 157
Results for this minimization:
  a = 2.7434343208749015, c = 4.692355311008981, total energy = -25.61145127791357

Attempting to perform relaxation using initial lattice constant guess of a = [2.78573061] Angstroms and c = 4.0941711299891725 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.611451
         Iterations: 75
         Function evaluations: 158
Results for this minimization:
  a = 2.7434343156727223, c = 4.692355129076791, total energy = -25.611451277913535

Attempting to perform relaxation using initial lattice constant guess of a = [2.78573061] Angstroms and c = 4.321625081655238 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.611451
         Iterations: 66
         Function evaluations: 145
Results for this minimization:
  a = 2.743434291302719, c = 4.692355272360048, total energy = -25.611451277913584

Attempting to perform relaxation using initial lattice constant guess of a = [2.78573061] Angstroms and c = 4.549079033321303 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.611451
         Iterations: 70
         Function evaluations: 151
Results for this minimization:
  a = 2.743434310669494, c = 4.692355331558019, total energy = -25.611451277913517

Attempting to perform relaxation using initial lattice constant guess of a = [2.78573061] Angstroms and c = 4.776532984987368 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.611451
         Iterations: 71
         Function evaluations: 153
Results for this minimization:
  a = 2.7434343232215235, c = 4.692355202120504, total energy = -25.611451277913574

Attempting to perform relaxation using initial lattice constant guess of a = [2.78573061] Angstroms and c = 5.003986936653433 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.611451
         Iterations: 72
         Function evaluations: 150
Results for this minimization:
  a = 2.7434342968441423, c = 4.6923554003793075, total energy = -25.611451277913527

Attempting to perform relaxation using initial lattice constant guess of a = [2.78573061] Angstroms and c = 5.231440888319499 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.611451
         Iterations: 79
         Function evaluations: 163
Results for this minimization:
  a = 2.743434312370481, c = 4.692355216931878, total energy = -25.611451277913563

Attempting to perform relaxation using initial lattice constant guess of a = [2.78573061] Angstroms and c = 5.458894839985564 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.611451
         Iterations: 75
         Function evaluations: 162
Results for this minimization:
  a = 2.743434336224036, c = 4.692355087404871, total energy = -25.611451277913478

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

 Final lattice Constants:
   a = 2.743434291302719 Angstroms, c = 4.692355272360048 Angstroms, c/a = 1.710395

 Total energy: -25.611451277913584 eV

 Cohesive energy: -6.402862819478396 eV/atom

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