Element = Lattice = Model = Element: Md
Lattice: hcp
Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
Computed model cutoff of 12.330000005662475 Angstroms
Computed isolated atomic energy of 0.0 eV for species Md

==============================================================================
==============================================================================
 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 12.330000005662475 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 = 1.125 Angstroms and c = 1.8371173070873836 Angstroms; the model cutoff was estimated to be 12.330000005662475 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))

Optimization terminated successfully.
         Current function value: -15.621916
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.3650914058089256, total energy = -15.621915945699367

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: -15.621916
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.365091409534224, total energy = -15.62191594569939

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: -15.621916
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.36509140580893, total energy = -15.621915945699394

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: -15.621916
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.365091387927534, total energy = -15.621915945699392

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: -15.621916
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.365091387508437, total energy = -15.621915945699415

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: -15.621916
         Iterations: 37
         Function evaluations: 76
Results for this minimization:
  a = 3.365091403014958, total energy = -15.621915945699408

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: -15.621916
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.365091402642432, total energy = -15.621915945699369

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: -15.621916
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.365091390348973, total energy = -15.621915945699344

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: -15.621916
         Iterations: 37
         Function evaluations: 84
Results for this minimization:
  a = 3.3650913863908505, total energy = -15.621915945699353

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: -15.621916
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 3.3650914208323206, total energy = -15.62191594569938

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: -15.621916
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.3650914058089256, total energy = -15.62191594569937

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: -15.621916
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.3650914255238615, total energy = -15.621915945699389

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: -15.621916
         Iterations: 36
         Function evaluations: 80
Results for this minimization:
  a = 3.3650913685560235, total energy = -15.62191594569937

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: -15.621916
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.365091390148155, total energy = -15.62191594569941

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: -15.621916
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.365091405669228, total energy = -15.621915945699412

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: -15.621916
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.3650914044119418, total energy = -15.62191594569938

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: -15.621916
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 3.3650913879275324, total energy = -15.621915945699389

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: -15.621916
         Iterations: 32
         Function evaluations: 71
Results for this minimization:
  a = 3.365091421175748, total energy = -15.621915945699328

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: -15.621916
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.365091399569063, total energy = -15.621915945699364

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: -15.621916
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.365091403655242, total energy = -15.621915945699362

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: -15.621916
         Iterations: 34
         Function evaluations: 70
Results for this minimization:
  a = 3.365091403014958, total energy = -15.621915945699406

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: -15.621916
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.365091372281311, total energy = -15.621915945699383

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: -15.621916
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 3.3650913953781125, total energy = -15.621915945699357

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: -15.621916
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.3650914045079845, total energy = -15.621915945699406

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: -15.621916
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.3650913903489696, total energy = -15.621915945699351

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: -15.621916
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.365091403480619, total energy = -15.621915945699431

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: -15.621916
         Iterations: 36
         Function evaluations: 80
Results for this minimization:
  a = 3.365091386390847, total energy = -15.621915945699358

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: -15.621916
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.365091398898218, total energy = -15.621915945699373

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: -15.621916
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.365091429679889, total energy = -15.62191594569935

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: -15.621916
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.365091386111451, total energy = -15.621915945699419

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: -15.621916
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.3650914058089256, total energy = -15.621915945699376

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: -15.621916
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.365091396719796, total energy = -15.621915945699364

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: -15.621916
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.3650914255238593, total energy = -15.6219159456994

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: -15.621916
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.3650914144702275, total energy = -15.621915945699396

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: -15.621916
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 3.365091368556019, total energy = -15.62191594569936

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: -15.621916
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.3650914044119418, total energy = -15.62191594569939

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: -15.621916
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.365091394766927, total energy = -15.62191594569941

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: -15.621916
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.365091392447355, total energy = -15.621915945699381

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: -15.621916
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.365091405669221, total energy = -15.62191594569945

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: -15.621916
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.3650914029712986, total energy = -15.621915945699376

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: -15.621916
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.365091399755329, total energy = -15.621915945699392

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: -15.621916
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.3650914006400843, total energy = -15.621915945699422

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: -15.621916
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.365091387927527, total energy = -15.621915945699383

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: -15.621916
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.3650914058089185, total energy = -15.621915945699367

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: -15.621916
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.3650914211757446, total energy = -15.62191594569935

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: -15.621916
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.3650914044119418, total energy = -15.621915945699387

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: -15.621916
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.3650913992431004, total energy = -15.621915945699364

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: -15.621916
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 3.3650913721983606, total energy = -15.621915945699408

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: -15.621916
         Iterations: 43
         Function evaluations: 92
Results for this minimization:
  a = 3.3650914073688827, total energy = -15.621915945699373

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: -15.621916
         Iterations: 40
         Function evaluations: 81
Results for this minimization:
  a = 3.3650914024969056, total energy = -15.621915945699362

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: -15.621916
         Iterations: 39
         Function evaluations: 80
Results for this minimization:
  a = 3.365091403014958, total energy = -15.621915945699406

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: -15.621916
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 3.3650914313970173, total energy = -15.621915945699314

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: -15.621916
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.3650913722813005, total energy = -15.621915945699385

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: -15.621916
         Iterations: 40
         Function evaluations: 88
Results for this minimization:
  a = 3.365091397287316, total energy = -15.621915945699396

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: -15.621916
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.365091394633051, total energy = -15.62191594569936

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: -15.621916
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.3650913746096194, total energy = -15.621915945699373

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: -15.621916
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.365091404507988, total energy = -15.621915945699419

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: -15.621916
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.3650914289057123, total energy = -15.621915945699403

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: -15.621916
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 3.365091361850492, total energy = -15.621915945699318

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: -15.621916
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.3650913946330503, total energy = -15.621915945699369

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: -15.621916
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.365091403480619, total energy = -15.621915945699438

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: -15.621916
         Iterations: 41
         Function evaluations: 90
Results for this minimization:
  a = 3.3650914067337045, total energy = -15.621915945699358

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: -15.621916
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.3650913868099317, total energy = -15.621915945699346

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: -15.621916
         Iterations: 41
         Function evaluations: 89
Results for this minimization:
  a = 3.365091445390127, total energy = -15.621915945699346

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: -15.621916
         Iterations: 42
         Function evaluations: 90
Results for this minimization:
  a = 3.365091398952058, total energy = -15.62191594569936

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: -15.621916
         Iterations: 42
         Function evaluations: 88
Results for this minimization:
  a = 3.3650914044119418, total energy = -15.621915945699381

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: -15.621916
         Iterations: 43
         Function evaluations: 92
Results for this minimization:
  a = 3.365091427468, total energy = -15.621915945699318

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: -15.621916
         Iterations: 41
         Function evaluations: 89
Results for this minimization:
  a = 3.3650914045399847, total energy = -15.621915945699381

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: -15.621916
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.3650913861114438, total energy = -15.621915945699385

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: -15.621916
         Iterations: 42
         Function evaluations: 89
Results for this minimization:
  a = 3.3650913915378577, total energy = -15.621915945699401

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: -15.621916
         Iterations: 43
         Function evaluations: 92
Results for this minimization:
  a = 3.365091409534216, total energy = -15.62191594569937

Attempting to perform relaxation using initial lattice constant guess of a = 10.125 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 = 10.125 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.0124999999999922 Angstroms and c = -1.6534055763786324 Angstroms; the model cutoff was estimated to be 12.330000005662475 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 = 10.25 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 = 10.25 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.0250000000000234 Angstroms and c = -1.6738179909018767 Angstroms; the model cutoff was estimated to be 12.330000005662475 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 = 10.375 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 = 10.375 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.0375000000000156 Angstroms and c = -1.694230405425057 Angstroms; the model cutoff was estimated to be 12.330000005662475 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 = 10.5 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 = 10.5 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.0500000000000078 Angstroms and c = -1.7146428199482375 Angstroms; the model cutoff was estimated to be 12.330000005662475 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 = 10.625 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 = 10.625 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.0625 Angstroms and c = -1.7350552344714179 Angstroms; the model cutoff was estimated to be 12.330000005662475 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 = 10.75 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 = 10.75 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.0749999999999922 Angstroms and c = -1.7554676489945982 Angstroms; the model cutoff was estimated to be 12.330000005662475 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 = 10.875 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 = 10.875 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.0875000000000234 Angstroms and c = -1.7758800635178424 Angstroms; the model cutoff was estimated to be 12.330000005662475 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 = 11.0 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 = 11.0 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1000000000000156 Angstroms and c = -1.7962924780410228 Angstroms; the model cutoff was estimated to be 12.330000005662475 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 = 11.125 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 12.330000005662475 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 12.330000005662475 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 = 11.375 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 = 11.375 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1374999999999922 Angstroms and c = -1.857529721610564 Angstroms; the model cutoff was estimated to be 12.330000005662475 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 = 11.5 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 = 11.5 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1500000000000234 Angstroms and c = -1.8779421361338082 Angstroms; the model cutoff was estimated to be 12.330000005662475 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 = 11.625 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 = 11.625 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1625000000000156 Angstroms and c = -1.8983545506569885 Angstroms; the model cutoff was estimated to be 12.330000005662475 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 = 11.75 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 = 11.75 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1750000000000078 Angstroms and c = -1.9187669651801689 Angstroms; the model cutoff was estimated to be 12.330000005662475 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 = 11.875 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 = 11.875 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1875 Angstroms and c = -1.9391793797033494 Angstroms; the model cutoff was estimated to be 12.330000005662475 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 = 12.0 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 = 12.0 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2000000000000313 Angstroms and c = -1.9595917942265935 Angstroms; the model cutoff was estimated to be 12.330000005662475 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 = 12.125 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 = 12.125 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2125000000000057 Angstroms and c = -1.980004208749745 Angstroms; the model cutoff was estimated to be 12.330000005662475 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 = 12.25 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 = 12.25 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2250000000000156 Angstroms and c = -2.000416623272954 Angstroms; the model cutoff was estimated to be 12.330000005662475 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 = 12.375 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 = 12.375 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2375000000000256 Angstroms and c = -2.0208290377961635 Angstroms; the model cutoff was estimated to be 12.330000005662475 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 = [3.36509141] Angstroms and c = 4.396137003581111 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.621916
         Iterations: 66
         Function evaluations: 146
Results for this minimization:
  a = 3.365068970236716, c = 5.495244493953298, total energy = -15.621915972610584

Attempting to perform relaxation using initial lattice constant guess of a = [3.36509141] Angstroms and c = 4.670895566304931 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.621916
         Iterations: 77
         Function evaluations: 164
Results for this minimization:
  a = 3.365069017118102, c = 5.4952442943138955, total energy = -15.621915972610747

Attempting to perform relaxation using initial lattice constant guess of a = [3.36509141] Angstroms and c = 4.945654129028751 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.621916
         Iterations: 67
         Function evaluations: 143
Results for this minimization:
  a = 3.365068988604736, c = 5.495244298196433, total energy = -15.621915972610676

Attempting to perform relaxation using initial lattice constant guess of a = [3.36509141] Angstroms and c = 5.22041269175257 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.621916
         Iterations: 70
         Function evaluations: 153
Results for this minimization:
  a = 3.365069002968789, c = 5.495244323244879, total energy = -15.621915972610722

Attempting to perform relaxation using initial lattice constant guess of a = [3.36509141] Angstroms and c = 5.49517125447639 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.621916
         Iterations: 67
         Function evaluations: 149
Results for this minimization:
  a = 3.3650690260010787, c = 5.495244312839675, total energy = -15.621915972610717

Attempting to perform relaxation using initial lattice constant guess of a = [3.36509141] Angstroms and c = 5.76992981720021 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.621916
         Iterations: 74
         Function evaluations: 153
Results for this minimization:
  a = 3.365069032143748, c = 5.495244355762647, total energy = -15.621915972610783

Attempting to perform relaxation using initial lattice constant guess of a = [3.36509141] Angstroms and c = 6.04468837992403 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.621916
         Iterations: 73
         Function evaluations: 155
Results for this minimization:
  a = 3.365069042998914, c = 5.495244367951115, total energy = -15.621915972610712

Attempting to perform relaxation using initial lattice constant guess of a = [3.36509141] Angstroms and c = 6.31944694264785 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.621916
         Iterations: 79
         Function evaluations: 168
Results for this minimization:
  a = 3.3650690341174117, c = 5.495244216123026, total energy = -15.621915972610731

Attempting to perform relaxation using initial lattice constant guess of a = [3.36509141] Angstroms and c = 6.5942055053716695 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.621916
         Iterations: 77
         Function evaluations: 164
Results for this minimization:
  a = 3.3650690538995294, c = 5.495244296671729, total energy = -15.621915972610726

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

 Final lattice Constants:
   a = 3.365069032143748 Angstroms, c = 5.495244355762647 Angstroms, c/a = 1.633026

 Total energy: -15.621915972610783 eV

 Cohesive energy: -3.9054789931526956 eV/atom

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