Element = Lattice = Model = Element: Fe
Lattice: hcp
Model: Sim_LAMMPS_ADP_StarikovSmirnovaPradhan_2021_Fe__SM_906654900816_000
Computed model cutoff of 6.196596558354833 Angstroms
Computed isolated atomic energy of 0.0 eV for species Fe

==============================================================================
==============================================================================
 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: -16.990043
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.5180764853954347, total energy = -16.99004308961247

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: -16.990043
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.5180764844408254, total energy = -16.990043089612417

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: 1771.727116
         Iterations: 34
         Function evaluations: 76
Results for this minimization:
  a = 1.6183109134435654, total energy = 1771.727115639755

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: -16.990043
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.5180765063851185, total energy = -16.990043089612406

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: -16.990043
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.5180765002965946, total energy = -16.99004308961241

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: -16.990043
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.518076496425784, total energy = -16.990043089612442

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: -16.990043
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.518076475057751, total energy = -16.990043089612424

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: -16.990043
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.518076473090332, total energy = -16.99004308961243

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: -16.990043
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 2.5180765043944136, total energy = -16.990043089612424

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: -16.990043
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.518076519668103, total energy = -16.990043089612417

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: -16.990043
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.5180764844408263, total energy = -16.99004308961241

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: -16.990043
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.518076505884529, total energy = -16.990043089612406

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: -16.990043
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.518076431006193, total energy = -16.99004308961239

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: -16.990043
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.518076475770794, total energy = -16.990043089612435

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: -16.990043
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.5180765205994247, total energy = -16.990043089612385

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: -16.990043
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.5180764738674037, total energy = -16.990043089612417

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: -16.990043
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.518076500296591, total energy = -16.99004308961241

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: -16.990043
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.5180764409014955, total energy = -16.990043089612413

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: -16.990043
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.5180764428514513, total energy = -16.99004308961242

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: -16.990043
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.5180764461460052, total energy = -16.990043089612435

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: -16.990043
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.5180764757096763, total energy = -16.990043089612413

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: -16.990043
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.5180764826014617, total energy = -16.990043089612428

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: -16.990043
         Iterations: 36
         Function evaluations: 74
Results for this minimization:
  a = 2.5180764742253814, total energy = -16.990043089612428

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: -1.801874
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 4.191676547471435, total energy = -1.801874494230899

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: -1.801874
         Iterations: 32
         Function evaluations: 67
Results for this minimization:
  a = 4.19167655557394, total energy = -1.8018744942308995

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: -1.801874
         Iterations: 32
         Function evaluations: 67
Results for this minimization:
  a = 4.191676551313141, total energy = -1.8018744942308995

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: -1.801874
         Iterations: 32
         Function evaluations: 67
Results for this minimization:
  a = 4.191676552384162, total energy = -1.8018744942308993

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: -3.952808
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 4.972597914384096, total energy = -3.9528082427346747

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: -3.952808
         Iterations: 34
         Function evaluations: 70
Results for this minimization:
  a = 4.972597912279891, total energy = -3.952808242734675

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: -3.952808
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 4.972597907111051, total energy = -3.952808242734675

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: -3.952808
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 4.972597911593039, total energy = -3.9528082427346756

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: -3.952808
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 4.972597909678006, total energy = -3.9528082427346756

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: -3.952808
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 4.972597911953926, total energy = -3.952808242734676

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: -3.952808
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 4.972597908746684, total energy = -3.952808242734675

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: -3.952808
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 4.972597907599994, total energy = -3.9528082427346756

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: -3.952808
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 4.972597910091282, total energy = -3.9528082427346747

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: -1.729173
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 5.807746887207033, total energy = -1.7291726603204418

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: -1.729173
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 5.807746894359298, total energy = -1.7291726603204427

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: -1.729173
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 5.807746895286256, total energy = -1.7291726603204427

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: -1.729173
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 5.807746897917241, total energy = -1.7291726603204423

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: -3.952808
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 4.972597910463808, total energy = -3.9528082427346747

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: -1.729173
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 5.807746893202421, total energy = -1.7291726603204423

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: -3.952808
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 4.972597912419587, total energy = -3.952808242734675

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.51807649] Angstroms and c = 3.2896013453438044 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.999210
         Iterations: 67
         Function evaluations: 146
Results for this minimization:
  a = 2.5022724110699484, c = 4.193839510412222, total energy = -16.99920960268672

Attempting to perform relaxation using initial lattice constant guess of a = [2.51807649] Angstroms and c = 3.495201429427792 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.999210
         Iterations: 74
         Function evaluations: 160
Results for this minimization:
  a = 2.5022723853970845, c = 4.193839403018548, total energy = -16.999209602686694

Attempting to perform relaxation using initial lattice constant guess of a = [2.51807649] Angstroms and c = 3.70080151351178 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.999210
         Iterations: 71
         Function evaluations: 155
Results for this minimization:
  a = 2.5022723937789086, c = 4.19383964057897, total energy = -16.99920960268672

Attempting to perform relaxation using initial lattice constant guess of a = [2.51807649] Angstroms and c = 3.9064015975957678 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.999210
         Iterations: 70
         Function evaluations: 156
Results for this minimization:
  a = 2.502272380767084, c = 4.193839522647021, total energy = -16.99920960268674

Attempting to perform relaxation using initial lattice constant guess of a = [2.51807649] Angstroms and c = 4.1120016816797555 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.999210
         Iterations: 63
         Function evaluations: 139
Results for this minimization:
  a = 2.502272368146336, c = 4.193839545133729, total energy = -16.999209602686726

Attempting to perform relaxation using initial lattice constant guess of a = [2.51807649] Angstroms and c = 4.317601765763744 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.999210
         Iterations: 61
         Function evaluations: 133
Results for this minimization:
  a = 2.5022724155322305, c = 4.193839447260153, total energy = -16.999209602686715

Attempting to perform relaxation using initial lattice constant guess of a = [2.51807649] Angstroms and c = 4.523201849847731 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.999210
         Iterations: 68
         Function evaluations: 144
Results for this minimization:
  a = 2.5022724000975494, c = 4.193839465024793, total energy = -16.99920960268674

Attempting to perform relaxation using initial lattice constant guess of a = [2.51807649] Angstroms and c = 4.728801933931718 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.999210
         Iterations: 71
         Function evaluations: 152
Results for this minimization:
  a = 2.5022723671470075, c = 4.1938395482931, total energy = -16.999209602686733

Attempting to perform relaxation using initial lattice constant guess of a = [2.51807649] Angstroms and c = 4.934402018015707 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.999210
         Iterations: 71
         Function evaluations: 154
Results for this minimization:
  a = 2.5022723860407634, c = 4.193839549746171, total energy = -16.999209602686737

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

 Final lattice Constants:
   a = 2.502272380767084 Angstroms, c = 4.193839522647021 Angstroms, c/a = 1.676012

 Total energy: -16.99920960268674 eV

 Cohesive energy: -4.249802400671685 eV/atom

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