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

==============================================================================
==============================================================================
 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: -28.556054
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.244938707351687, total energy = -28.556053660501274

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: -28.556054
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.2449387194181325, total energy = -28.55605366050136

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: -28.556054
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.2449387127999216, total energy = -28.556053660501323

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: -28.556054
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.2449387028813397, total energy = -28.556053660501313

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: -28.556054
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.2449387028813375, total energy = -28.556053660501302

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: -28.556054
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.2449387269793095, total energy = -28.556053660501355

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: -28.556054
         Iterations: 34
         Function evaluations: 70
Results for this minimization:
  a = 2.244938713754527, total energy = -28.5560536605014

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: -28.556054
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.24493873026222, total energy = -28.55605366050125

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: -28.556054
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 2.244938707351684, total energy = -28.55605366050127

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: -28.556054
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.244938706886023, total energy = -28.5560536605013

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: -28.556054
         Iterations: 32
         Function evaluations: 70
Results for this minimization:
  a = 2.2449387183180085, total energy = -28.556053660501284

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: -28.556054
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.244938707351684, total energy = -28.556053660501245

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: -28.556054
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.244938707386609, total energy = -28.55605366050128

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: -28.556054
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.2449387361644764, total energy = -28.556053660501235

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: -28.556054
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.2449387195287263, total energy = -28.556053660501327

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: -28.556054
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.2449387181550255, total energy = -28.55605366050133

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: -28.556054
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.2449387297034242, total energy = -28.556053660501252

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: -28.556054
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.244938730727881, total energy = -28.556053660501238

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: -28.556054
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.244938724709208, total energy = -28.556053660501266

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: -28.556054
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.244938717270269, total energy = -28.55605366050133

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: -28.556054
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 2.244938718806951, total energy = -28.556053660501302

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: -28.556054
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 2.2449387144064503, total energy = -28.556053660501302

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: -28.556054
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 2.2449387243250385, total energy = -28.55605366050128

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: -28.556054
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.244938708277181, total energy = -28.556053660501288

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: -28.556054
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.2449387192726116, total energy = -28.556053660501245

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: -28.556054
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.2449387184402454, total energy = -28.556053660501295

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: -28.556054
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.2449387155938854, total energy = -28.556053660501277

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: -28.556054
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.2449387181550264, total energy = -28.556053660501323

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: -28.556054
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.244938735291357, total energy = -28.55605366050125

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: -28.556054
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.2449387105647447, total energy = -28.556053660501235

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: -28.556054
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 2.2449387100059557, total energy = -28.556053660501252

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: -28.556054
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.2449387289088882, total energy = -28.55605366050122

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: -28.556054
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.2449387254891917, total energy = -28.556053660501263

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: -28.556054
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.2449387195112585, total energy = -28.556053660501323

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: -1.306717
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 5.535893820654018, total energy = -1.3067171564357203

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: -1.306717
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 5.5358938316669075, total energy = -1.3067171564357212

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: -1.306717
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 5.535893839574419, total energy = -1.3067171564357207

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: -1.306717
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 5.5358938303543255, total energy = -1.306717156435721

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: -1.306717
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 5.535893832496366, total energy = -1.306717156435721

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: -1.306717
         Iterations: 37
         Function evaluations: 82
Results for this minimization:
  a = 5.535893824067902, total energy = -1.3067171564357207

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: -28.556054
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.2449387252330686, total energy = -28.556053660501224

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: -28.556054
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.2449387025088026, total energy = -28.556053660501195

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: -28.556054
         Iterations: 42
         Function evaluations: 87
Results for this minimization:
  a = 2.2449387308734003, total energy = -28.55605366050123

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.24493871] Angstroms and c = 2.9327756546765733 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -28.652202
         Iterations: 68
         Function evaluations: 149
Results for this minimization:
  a = 2.2186914781557685, c = 3.7670736427711717, total energy = -28.65220167162695

Attempting to perform relaxation using initial lattice constant guess of a = [2.24493871] Angstroms and c = 3.1160741330938593 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -28.652202
         Iterations: 73
         Function evaluations: 157
Results for this minimization:
  a = 2.218691485326895, c = 3.7670735978468235, total energy = -28.652201671626987

Attempting to perform relaxation using initial lattice constant guess of a = [2.24493871] Angstroms and c = 3.2993726115111452 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -28.652202
         Iterations: 67
         Function evaluations: 140
Results for this minimization:
  a = 2.2186914931945396, c = 3.7670735822994965, total energy = -28.65220167162702

Attempting to perform relaxation using initial lattice constant guess of a = [2.24493871] Angstroms and c = 3.482671089928431 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -28.652202
         Iterations: 64
         Function evaluations: 139
Results for this minimization:
  a = 2.2186915042131705, c = 3.7670735926502754, total energy = -28.652201671627004

Attempting to perform relaxation using initial lattice constant guess of a = [2.24493871] Angstroms and c = 3.665969568345717 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -28.652202
         Iterations: 65
         Function evaluations: 147
Results for this minimization:
  a = 2.218691497466554, c = 3.7670735824069617, total energy = -28.652201671626987

Attempting to perform relaxation using initial lattice constant guess of a = [2.24493871] Angstroms and c = 3.849268046763003 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -28.652202
         Iterations: 70
         Function evaluations: 148
Results for this minimization:
  a = 2.2186914928663346, c = 3.7670736302170784, total energy = -28.652201671626997

Attempting to perform relaxation using initial lattice constant guess of a = [2.24493871] Angstroms and c = 4.03256652518029 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -28.652202
         Iterations: 72
         Function evaluations: 147
Results for this minimization:
  a = 2.218691484944313, c = 3.7670735633252113, total energy = -28.652201671626962

Attempting to perform relaxation using initial lattice constant guess of a = [2.24493871] Angstroms and c = 4.215865003597575 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -28.652202
         Iterations: 67
         Function evaluations: 145
Results for this minimization:
  a = 2.218691491367365, c = 3.7670735931371104, total energy = -28.652201671627015

Attempting to perform relaxation using initial lattice constant guess of a = [2.24493871] Angstroms and c = 4.3991634820148615 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -28.652202
         Iterations: 80
         Function evaluations: 164
Results for this minimization:
  a = 2.2186914966403126, c = 3.7670736042691493, total energy = -28.65220167162703

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

 Final lattice Constants:
   a = 2.2186914966403126 Angstroms, c = 3.7670736042691493 Angstroms, c/a = 1.697881

 Total energy: -28.65220167162703 eV

 Cohesive energy: -7.163050417906757 eV/atom

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