Element = Lattice = Model = Element: Ca
Lattice: hcp
Model: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ca__MO_887105884651_002
Computed model cutoff of 11.144800005108136 Angstroms
Computed isolated atomic energy of 0.0 eV for species Ca

==============================================================================
==============================================================================
 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 = 1.0 Angstroms and c = 1.632993161855452 Angstroms; the model cutoff was estimated to be 11.144800005108136 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))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.9709916828200207, total energy = -6.842565578580367

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: -6.842566
         Iterations: 42
         Function evaluations: 91
Results for this minimization:
  a = 3.9709917176514864, total energy = -6.842565578580348

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: -6.842566
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.9709916510619325, total energy = -6.842565578580365

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: -6.842566
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.970991666475316, total energy = -6.84256557858036

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: -6.842566
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.97099170784932, total energy = -6.84256557858035

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: -6.842566
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.9709917049855, total energy = -6.842565578580357

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: -6.842566
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.970991716487333, total energy = -6.842565578580355

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: -6.842566
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 3.970991666615014, total energy = -6.842565578580357

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: -6.842566
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.970991696976128, total energy = -6.8425655785803645

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: -6.842566
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.9709916828200225, total energy = -6.842565578580362

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: -6.842566
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.9709916369436504, total energy = -6.842565578580357

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: -6.842566
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.9709917159052566, total energy = -6.842565578580349

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: -6.842566
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.9709917023777987, total energy = -6.842565578580358

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: -6.842566
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.9709916969062804, total energy = -6.842565578580365

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: -6.842566
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.970991634577514, total energy = -6.842565578580363

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: -6.842566
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.970991688827055, total energy = -6.842565578580351

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: -6.842566
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.970991694222903, total energy = -6.8425655785803565

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: -6.842566
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.9709916288498808, total energy = -6.842565578580343

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: -6.842566
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.9709916473017084, total energy = -6.842565578580351

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: -6.842566
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.9709917049855, total energy = -6.842565578580351

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: -6.842566
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.9709916753607115, total energy = -6.842565578580362

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: -6.842566
         Iterations: 32
         Function evaluations: 70
Results for this minimization:
  a = 3.970991716487333, total energy = -6.842565578580351

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: -6.842566
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 3.9709916729945682, total energy = -6.842565578580361

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: -6.842566
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.970991730690002, total energy = -6.8425655785803405

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: -6.842566
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 3.970991716627031, total energy = -6.842565578580353

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: -6.842566
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 3.9709916969761254, total energy = -6.842565578580369

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: -6.842566
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.9709916906431317, total energy = -6.842565578580354

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: -6.842566
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.9709916828200207, total energy = -6.842565578580361

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: -6.842566
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 3.9709916205494666, total energy = -6.842565578580343

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: -6.842566
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 3.970991635118844, total energy = -6.842565578580352

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: -6.842566
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.9709916839376076, total energy = -6.842565578580364

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: -6.842566
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.9709917306900024, total energy = -6.842565578580347

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: -6.842566
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 3.970991684429462, total energy = -6.842565578580371

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: -6.842566
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.970991703355684, total energy = -6.8425655785803645

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: -6.842566
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.9709916338950286, total energy = -6.842565578580353

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: -6.842566
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.9709916969062733, total energy = -6.842565578580359

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: -6.842566
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.970991698326543, total energy = -6.84256557858035

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: -6.842566
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 3.9709916345775103, total energy = -6.842565578580356

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: -6.842566
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.9709916792344297, total energy = -6.842565578580355

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: -6.842566
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.9709916889667465, total energy = -6.842565578580347

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: -6.842566
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.9709916837571626, total energy = -6.842565578580356

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: -6.842566
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.9709916946594603, total energy = -6.842565578580356

Attempting to perform relaxation using initial lattice constant guess of a = 6.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 3.9709916855965264, total energy = -6.842565578580357

Attempting to perform relaxation using initial lattice constant guess of a = 6.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.970991635584502, total energy = -6.842565578580358

Attempting to perform relaxation using initial lattice constant guess of a = 6.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.9709916819003355, total energy = -6.8425655785803405

Attempting to perform relaxation using initial lattice constant guess of a = 6.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.970991715823763, total energy = -6.842565578580349

Attempting to perform relaxation using initial lattice constant guess of a = 6.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.9709916984429583, total energy = -6.842565578580355

Attempting to perform relaxation using initial lattice constant guess of a = 7.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.9709917023777948, total energy = -6.84256557858035

Attempting to perform relaxation using initial lattice constant guess of a = 7.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.9709916476160245, total energy = -6.842565578580359

Attempting to perform relaxation using initial lattice constant guess of a = 7.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.9709917373955186, total energy = -6.842565578580349

Attempting to perform relaxation using initial lattice constant guess of a = 7.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.970991666615006, total energy = -6.842565578580353

Attempting to perform relaxation using initial lattice constant guess of a = 7.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.970991716661956, total energy = -6.842565578580349

Attempting to perform relaxation using initial lattice constant guess of a = 7.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.9709916727675614, total energy = -6.842565578580359

Attempting to perform relaxation using initial lattice constant guess of a = 7.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.9709916412364583, total energy = -6.842565578580354

Attempting to perform relaxation using initial lattice constant guess of a = 7.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.9709917180240084, total energy = -6.842565578580352

Attempting to perform relaxation using initial lattice constant guess of a = 8.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.9709917306899984, total energy = -6.842565578580343

Attempting to perform relaxation using initial lattice constant guess of a = 8.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.970991669106297, total energy = -6.84256557858035

Attempting to perform relaxation using initial lattice constant guess of a = 8.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.97099165208638, total energy = -6.8425655785803485

Attempting to perform relaxation using initial lattice constant guess of a = 8.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.9709916857769603, total energy = -6.842565578580353

Attempting to perform relaxation using initial lattice constant guess of a = 8.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.9709916407708006, total energy = -6.842565578580347

Attempting to perform relaxation using initial lattice constant guess of a = 8.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.970991675677938, total energy = -6.84256557858036

Attempting to perform relaxation using initial lattice constant guess of a = 8.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.9709916922729462, total energy = -6.842565578580352

Attempting to perform relaxation using initial lattice constant guess of a = 8.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.9709916836320227, total energy = -6.84256557858036

Attempting to perform relaxation using initial lattice constant guess of a = 9.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.9709916477207896, total energy = -6.842565578580349

Attempting to perform relaxation using initial lattice constant guess of a = 9.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.970991634787053, total energy = -6.842565578580343

Attempting to perform relaxation using initial lattice constant guess of a = 9.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 40
         Function evaluations: 89
Results for this minimization:
  a = 3.9709916209802, total energy = -6.842565578580339

Attempting to perform relaxation using initial lattice constant guess of a = 9.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.970991678070277, total energy = -6.842565578580351

Attempting to perform relaxation using initial lattice constant guess of a = 9.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 41
         Function evaluations: 89
Results for this minimization:
  a = 3.970991696941204, total energy = -6.8425655785803565

Attempting to perform relaxation using initial lattice constant guess of a = 9.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.9709916862935515, total energy = -6.842565578580351

Attempting to perform relaxation using initial lattice constant guess of a = 9.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.9709916476160205, total energy = -6.842565578580354

Attempting to perform relaxation using initial lattice constant guess of a = 9.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 41
         Function evaluations: 86
Results for this minimization:
  a = 3.9709916702457075, total energy = -6.842565578580361

Attempting to perform relaxation using initial lattice constant guess of a = 10.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.9709917306900024, total energy = -6.842565578580343

Attempting to perform relaxation using initial lattice constant guess of a = 10.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.9709916975931305, total energy = -6.842565578580356

Attempting to perform relaxation using initial lattice constant guess of a = 10.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.970991722494351, total energy = -6.842565578580353

Attempting to perform relaxation using initial lattice constant guess of a = 10.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.9709916731342587, total energy = -6.842565578580354

Attempting to perform relaxation using initial lattice constant guess of a = 10.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.970991703111208, total energy = -6.842565578580354

Attempting to perform relaxation using initial lattice constant guess of a = 10.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.9709916906431317, total energy = -6.842565578580349

Attempting to perform relaxation using initial lattice constant guess of a = 10.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 41
         Function evaluations: 86
Results for this minimization:
  a = 3.9709916703752275, total energy = -6.842565578580357

Attempting to perform relaxation using initial lattice constant guess of a = 10.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.970991717814454, total energy = -6.84256557858035

Attempting to perform relaxation using initial lattice constant guess of a = 11.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -6.842566
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.9709916889027133, total energy = -6.842565578580362

Attempting to perform relaxation using initial lattice constant guess of a = 11.125 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 = 11.125 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1125000000000078 Angstroms and c = -1.816704892564203 Angstroms; the model cutoff was estimated to be 11.144800005108136 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 = 11.25 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 = 11.25 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.125 Angstroms and c = -1.8371173070873836 Angstroms; the model cutoff was estimated to be 11.144800005108136 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...


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


Attempting to perform relaxation using initial lattice constant guess of a = [3.97099168] Angstroms and c = 5.18768181316654 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.842603
         Iterations: 72
         Function evaluations: 155
Results for this minimization:
  a = 3.9685076826230192, c = 6.492668104693059, total energy = -6.842603385772762

Attempting to perform relaxation using initial lattice constant guess of a = [3.97099168] Angstroms and c = 5.511911926489448 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.842603
         Iterations: 74
         Function evaluations: 157
Results for this minimization:
  a = 3.9685076737283245, c = 6.492668246222957, total energy = -6.842603385772771

Attempting to perform relaxation using initial lattice constant guess of a = [3.97099168] Angstroms and c = 5.836142039812357 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.842603
         Iterations: 75
         Function evaluations: 154
Results for this minimization:
  a = 3.968507731791398, c = 6.49266821121697, total energy = -6.84260338577277

Attempting to perform relaxation using initial lattice constant guess of a = [3.97099168] Angstroms and c = 6.160372153135265 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.842603
         Iterations: 67
         Function evaluations: 144
Results for this minimization:
  a = 3.968507689979194, c = 6.492668121678433, total energy = -6.842603385772766

Attempting to perform relaxation using initial lattice constant guess of a = [3.97099168] Angstroms and c = 6.4846022664581735 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.842603
         Iterations: 66
         Function evaluations: 148
Results for this minimization:
  a = 3.9685078054406744, c = 6.4926680398783585, total energy = -6.842603385772743

Attempting to perform relaxation using initial lattice constant guess of a = [3.97099168] Angstroms and c = 6.808832379781082 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.842603
         Iterations: 71
         Function evaluations: 154
Results for this minimization:
  a = 3.9685077102713198, c = 6.492668140563286, total energy = -6.842603385772769

Attempting to perform relaxation using initial lattice constant guess of a = [3.97099168] Angstroms and c = 7.13306249310399 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.842603
         Iterations: 74
         Function evaluations: 158
Results for this minimization:
  a = 3.9685077029973437, c = 6.49266818609239, total energy = -6.842603385772767

Attempting to perform relaxation using initial lattice constant guess of a = [3.97099168] Angstroms and c = 7.457292606426899 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.842603
         Iterations: 75
         Function evaluations: 154
Results for this minimization:
  a = 3.968507720399819, c = 6.492668215320275, total energy = -6.842603385772766

Attempting to perform relaxation using initial lattice constant guess of a = [3.97099168] Angstroms and c = 7.781522719749807 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.842603
         Iterations: 73
         Function evaluations: 156
Results for this minimization:
  a = 3.9685077168890786, c = 6.492668175553201, total energy = -6.8426033857727715

Attempting to perform relaxation using initial lattice constant guess of a = [3.97099168] Angstroms and c = 8.105752833072716 = ([2.04124145] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.842603
         Iterations: 74
         Function evaluations: 160
Results for this minimization:
  a = 3.968507675322505, c = 6.492668220294295, total energy = -6.842603385772765

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

 Final lattice Constants:
   a = 3.9685077168890786 Angstroms, c = 6.492668175553201 Angstroms, c/a = 1.636048

 Total energy: -6.8426033857727715 eV

 Cohesive energy: -1.7106508464431929 eV/atom

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