Element = Lattice = Model = Element: U
Lattice: hcp
Model: Sim_LAMMPS_ADP_TseplyaevStarikova_2016_UN__SM_474015477315_000
Computed model cutoff of 6.195445445217231 Angstroms
Computed isolated atomic energy of 0.0 eV for species U

==============================================================================
==============================================================================
 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: -20.267910
         Iterations: 40
         Function evaluations: 83
Results for this minimization:
  a = 2.994729232043033, total energy = -20.267910389152384

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: -20.267910
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 2.9947292234748595, total energy = -20.2679103891524

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: -20.267910
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 2.994729213300161, total energy = -20.26791038915239

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: -20.267910
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.994729238946463, total energy = -20.267910389152366

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: -20.267910
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 2.9947292178869276, total energy = -20.267910389152384

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: -20.267910
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.9947292402386685, total energy = -20.26791038915237

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: -20.267910
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 2.994729233160615, total energy = -20.267910389152366

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: -20.267910
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.994729235942941, total energy = -20.26791038915236

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: -20.267910
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.9947292327880883, total energy = -20.26791038915237

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: -20.267910
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.9947292244469295, total energy = -20.26791038915237

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: -20.267910
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.9947292268276215, total energy = -20.26791038915237

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: -20.267910
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.9947292309807363, total energy = -20.267910389152377

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: -20.267910
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.9947292271535844, total energy = -20.26791038915238

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: -20.267910
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 2.994729228923097, total energy = -20.267910389152366

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: -20.267910
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.994729224219919, total energy = -20.267910389152366

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: -20.267910
         Iterations: 32
         Function evaluations: 67
Results for this minimization:
  a = 2.994729225430638, total energy = -20.26791038915238

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: -20.267910
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.994729217886924, total energy = -20.26791038915236

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: -20.267910
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.9947292408905923, total energy = -20.26791038915237

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: -20.267910
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.994729237817228, total energy = -20.26791038915236

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: -20.267910
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.994729240238666, total energy = -20.26791038915236

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: -20.267910
         Iterations: 36
         Function evaluations: 74
Results for this minimization:
  a = 2.9947292225668187, total energy = -20.26791038915237

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: -20.267910
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.9947292206343255, total energy = -20.267910389152362

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: -20.267910
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.9947292301803827, total energy = -20.267910389152366

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: -20.267910
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.9947292353026542, total energy = -20.267910389152355

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: -20.267910
         Iterations: 36
         Function evaluations: 74
Results for this minimization:
  a = 2.99472922598943, total energy = -20.267910389152373

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: -20.267910
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.9947292295342782, total energy = -20.267910389152355

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: -20.267910
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.994729225337503, total energy = -20.267910389152366

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: -6.606468
         Iterations: 35
         Function evaluations: 72
Results for this minimization:
  a = 4.844221043764264, total energy = -6.6064678259255905

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: -6.606468
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 4.8442210449837155, total energy = -6.6064678259255905

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: -6.606468
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 4.84422104731202, total energy = -6.606467825925591

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: -6.606468
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 4.844221047684552, total energy = -6.6064678259255905

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: -6.606468
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 4.8442210482666255, total energy = -6.606467825925591

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: -6.606468
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 4.844221048057079, total energy = -6.606467825925592

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: -6.606468
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 4.844221045356242, total energy = -6.606467825925591

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: -20.267910
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.994729221099985, total energy = -20.26791038915237

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: -6.606468
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 4.844221041782296, total energy = -6.606467825925591

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: -6.606468
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 4.844221039116382, total energy = -6.6064678259255905

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: -6.606468
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 4.844221042469144, total energy = -6.606467825925588

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: -20.267910
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.99472921043634, total energy = -20.267910389152355

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: -20.267910
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.9947292313197957, total energy = -20.267910389152377

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: -20.267910
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 2.9947292312979625, total energy = -20.267910389152362

Attempting to perform relaxation using initial lattice constant guess of a = 6.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: 0.000000
         Iterations: 33
         Function evaluations: 97
Results for this minimization:
  a = 6.43125, total energy = 0.0

Attempting to perform relaxation using initial lattice constant guess of a = 6.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.606468
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 4.844221045495942, total energy = -6.606467825925589

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.99472922] Angstroms and c = 3.912297874834507 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -20.472195
         Iterations: 76
         Function evaluations: 155
Results for this minimization:
  a = 3.458292328716343, c = 3.731562277348384, total energy = -20.47219512871196

Attempting to perform relaxation using initial lattice constant guess of a = [2.99472922] Angstroms and c = 4.1568164920116635 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -20.353768
         Iterations: 80
         Function evaluations: 163
Results for this minimization:
  a = 3.144467789091632, c = 4.61700415882654, total energy = -20.353768268899344

Attempting to perform relaxation using initial lattice constant guess of a = [2.99472922] Angstroms and c = 4.401335109188819 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -20.353768
         Iterations: 68
         Function evaluations: 146
Results for this minimization:
  a = 3.1444678081072848, c = 4.6170041522511, total energy = -20.35376826889934

Attempting to perform relaxation using initial lattice constant guess of a = [2.99472922] Angstroms and c = 4.645853726365976 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -20.353768
         Iterations: 66
         Function evaluations: 148
Results for this minimization:
  a = 3.1444677899203097, c = 4.617004157156831, total energy = -20.353768268899344

Attempting to perform relaxation using initial lattice constant guess of a = [2.99472922] Angstroms and c = 4.890372343543133 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -20.279543
         Iterations: 72
         Function evaluations: 153
Results for this minimization:
  a = 2.929963057567078, c = 5.104498809899648, total energy = -20.279543015121405

Attempting to perform relaxation using initial lattice constant guess of a = [2.99472922] Angstroms and c = 5.134890960720289 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -20.279543
         Iterations: 75
         Function evaluations: 164
Results for this minimization:
  a = 2.9299630516141177, c = 5.104498835138298, total energy = -20.279543015121405

Attempting to perform relaxation using initial lattice constant guess of a = [2.99472922] Angstroms and c = 5.3794095778974444 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -20.290736
         Iterations: 70
         Function evaluations: 150
Results for this minimization:
  a = 2.864982466274233, c = 5.5074175505511915, total energy = -20.290736013416847

Attempting to perform relaxation using initial lattice constant guess of a = [2.99472922] Angstroms and c = 5.623928195074601 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -20.290736
         Iterations: 75
         Function evaluations: 163
Results for this minimization:
  a = 2.8649824780897886, c = 5.507417505229293, total energy = -20.29073601341684

Attempting to perform relaxation using initial lattice constant guess of a = [2.99472922] Angstroms and c = 5.868446812251758 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -20.290736
         Iterations: 71
         Function evaluations: 153
Results for this minimization:
  a = 2.86498249271153, c = 5.507417538314062, total energy = -20.290736013416844

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

 Final lattice Constants:
   a = 3.458292328716343 Angstroms, c = 3.731562277348384 Angstroms, c/a = 1.079019

 Total energy: -20.47219512871196 eV

 Cohesive energy: -5.11804878217799 eV/atom

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