Element = Lattice = Model = Element: Au
Lattice: hcp
Model: Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000
Computed model cutoff of 6.1961461409554275 Angstroms
Computed isolated atomic energy of 0.0 eV for species Au

==============================================================================
==============================================================================
 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: -15.385205
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 2.9421646535396624, total energy = -15.385205406626579

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: -15.385205
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 2.9421646904549563, total energy = -15.385205406626563

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: -15.385205
         Iterations: 41
         Function evaluations: 89
Results for this minimization:
  a = 2.9421646527480334, total energy = -15.385205406626577

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: -15.385205
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.9421646803617545, total energy = -15.385205406626554

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: -15.385205
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 2.9421646532602646, total energy = -15.385205406626568

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: -15.385205
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.942164655576928, total energy = -15.385205406626548

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: -15.385205
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.9421646969392903, total energy = -15.38520540662657

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: -15.385205
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.9421646781265736, total energy = -15.385205406626563

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: -15.385205
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 2.9421646535396597, total energy = -15.385205406626566

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: -15.385205
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.942164665181191, total energy = -15.385205406626575

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: -15.385205
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.942164670862258, total energy = -15.385205406626559

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: -15.385205
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 2.942164650524499, total energy = -15.385205406626557

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: -15.385205
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.9421646520495415, total energy = -15.38520540662654

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: -15.385205
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.942164697754197, total energy = -15.385205406626556

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: -15.385205
         Iterations: 32
         Function evaluations: 70
Results for this minimization:
  a = 2.9421646803617474, total energy = -15.385205406626556

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: -15.385205
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 2.9421646842878553, total energy = -15.38520540662657

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: -15.385205
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.942164653539657, total energy = -15.385205406626563

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: -15.385205
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.9421646567061543, total energy = -15.385205406626586

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: -15.385205
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.9421646467992106, total energy = -15.385205406626559

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: -15.385205
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.9421646591275934, total energy = -15.385205406626575

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: -15.385205
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.9421646969392894, total energy = -15.38520540662657

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: -15.385205
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.9421646654605844, total energy = -15.38520540662657

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: -15.385205
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 2.9421646781265736, total energy = -15.385205406626552

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: -15.385205
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.9421646722534174, total energy = -15.38520540662658

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: -15.385205
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.942164653539656, total energy = -15.385205406626563

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: -15.385205
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.9421646822826024, total energy = -15.385205406626579

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: -5.735347
         Iterations: 42
         Function evaluations: 84
Results for this minimization:
  a = 4.381336957239547, total energy = -5.735347110290561

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: -15.385205
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.942164661246352, total energy = -15.385205406626582

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: -5.735347
         Iterations: 44
         Function evaluations: 88
Results for this minimization:
  a = 4.381336957169698, total energy = -5.735347110290735

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: -15.385205
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.94216468501836, total energy = -15.38520540662658

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: -5.735347
         Iterations: 43
         Function evaluations: 86
Results for this minimization:
  a = 4.381336957198803, total energy = -5.735347110290661

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: -15.385205
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 2.942164676310492, total energy = -15.385205406626582

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: -15.385205
         Iterations: 39
         Function evaluations: 87
Results for this minimization:
  a = 2.942164652107749, total energy = -15.385205406626547

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: -3.342856
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 5.545734451059253, total energy = -3.342856068142214

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: -3.342856
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 5.545734446262942, total energy = -3.342856068142215

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: -3.342856
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 5.545734447962603, total energy = -3.3428560681422135

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: -3.342856
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 5.545734446123241, total energy = -3.342856068142214

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: -3.342856
         Iterations: 33
         Function evaluations: 68
Results for this minimization:
  a = 5.545734445695416, total energy = -3.342856068142215

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: -3.342856
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 5.545734436943893, total energy = -3.3428560681422104

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: -3.342856
         Iterations: 34
         Function evaluations: 70
Results for this minimization:
  a = 5.545734443294352, total energy = -3.3428560681422135

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: 0.000000
         Iterations: 33
         Function evaluations: 97
Results for this minimization:
  a = 6.300000000000001, total energy = 0.0

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: 0.000000
         Iterations: 33
         Function evaluations: 98
Results for this minimization:
  a = 6.25, total energy = 0.0

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.94216466] Angstroms and c = 3.843627812363155 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.412379
         Iterations: 70
         Function evaluations: 152
Results for this minimization:
  a = 3.003384844048112, c = 4.59263245352512, total energy = -15.412379140909156

Attempting to perform relaxation using initial lattice constant guess of a = [2.94216466] Angstroms and c = 4.083854550635852 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.412379
         Iterations: 70
         Function evaluations: 150
Results for this minimization:
  a = 3.0033848688660396, c = 4.592632423052747, total energy = -15.412379140909145

Attempting to perform relaxation using initial lattice constant guess of a = [2.94216466] Angstroms and c = 4.324081288908549 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.412379
         Iterations: 72
         Function evaluations: 155
Results for this minimization:
  a = 3.0033848285303555, c = 4.592632480886948, total energy = -15.412379140909175

Attempting to perform relaxation using initial lattice constant guess of a = [2.94216466] Angstroms and c = 4.564308027181246 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.412379
         Iterations: 59
         Function evaluations: 133
Results for this minimization:
  a = 3.003384851997324, c = 4.592632417104991, total energy = -15.412379140909156

Attempting to perform relaxation using initial lattice constant guess of a = [2.94216466] Angstroms and c = 4.804534765453943 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.412379
         Iterations: 76
         Function evaluations: 161
Results for this minimization:
  a = 3.003384826689291, c = 4.592632482930826, total energy = -15.412379140909152

Attempting to perform relaxation using initial lattice constant guess of a = [2.94216466] Angstroms and c = 5.04476150372664 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.412379
         Iterations: 70
         Function evaluations: 150
Results for this minimization:
  a = 3.0033848028566066, c = 4.592632431967201, total energy = -15.412379140909145

Attempting to perform relaxation using initial lattice constant guess of a = [2.94216466] Angstroms and c = 5.284988241999337 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.412379
         Iterations: 74
         Function evaluations: 154
Results for this minimization:
  a = 3.0033848093654267, c = 4.5926324442144, total energy = -15.412379140909161

Attempting to perform relaxation using initial lattice constant guess of a = [2.94216466] Angstroms and c = 5.525214980272034 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.412379
         Iterations: 73
         Function evaluations: 158
Results for this minimization:
  a = 3.0033848116031594, c = 4.592632483614336, total energy = -15.412379140909156

Attempting to perform relaxation using initial lattice constant guess of a = [2.94216466] Angstroms and c = 5.765441718544731 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.412379
         Iterations: 76
         Function evaluations: 164
Results for this minimization:
  a = 3.003384807470544, c = 4.592632554551347, total energy = -15.412379140909147

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

 Final lattice Constants:
   a = 3.0033848285303555 Angstroms, c = 4.592632480886948 Angstroms, c/a = 1.529152

 Total energy: -15.412379140909175 eV

 Cohesive energy: -3.853094785227294 eV/atom

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