Element = Lattice = Model = Element: Mg
Lattice: hcp
Model: Sim_LAMMPS_ADP_SmirnovaStarikovVlasova_2018_MgH__SM_899925688973_000
Computed model cutoff of 6.285627251714506 Angstroms
Computed isolated atomic energy of 0.0 eV for species Mg

==============================================================================
==============================================================================
 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: -6.110421
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.189168119430546, total energy = -6.110421178404339

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: -6.110421
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.1891681104898453, total energy = -6.110421178404339

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: -6.110421
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.1891681104898453, total energy = -6.11042117840434

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: -6.110421
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.1891680831555345, total energy = -6.110421178404348

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: -6.110421
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.189168110489849, total energy = -6.110421178404341

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: -6.110421
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.189168091071772, total energy = -6.110421178404344

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: -6.110421
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.189168120734393, total energy = -6.1104211784043345

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: -6.110421
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.1891681101405993, total energy = -6.110421178404343

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: -6.110421
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 3.1891680836677585, total energy = -6.110421178404337

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: -6.110421
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.189168110489847, total energy = -6.1104211784043425

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: -6.110421
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 3.189168110489846, total energy = -6.110421178404342

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: -6.110421
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.1891680816188437, total energy = -6.110421178404339

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: -6.110421
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.1891681104898453, total energy = -6.11042117840434

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: -6.110421
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.1891681116074335, total energy = -6.1104211784043425

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: -6.110421
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.1891680835397, total energy = -6.110421178404349

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: -6.110421
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 3.1891680750472, total energy = -6.1104211784043425

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: -6.110421
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 3.1891681104898453, total energy = -6.11042117840434

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: -6.110421
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 3.1891680852277204, total energy = -6.1104211784043425

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: -6.110421
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 3.18916809107177, total energy = -6.110421178404345

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: -6.110421
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 3.189168076962232, total energy = -6.110421178404343

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: -6.110421
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 3.189168088301085, total energy = -6.110421178404339

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: -6.110421
         Iterations: 35
         Function evaluations: 72
Results for this minimization:
  a = 3.189168099057859, total energy = -6.11042117840434

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: -6.110421
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.1891681101405993, total energy = -6.110421178404342

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: -6.110421
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.189168099794185, total energy = -6.1104211784043425

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: -6.110421
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 3.1891680837608862, total energy = -6.110421178404341

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: -6.110421
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.189168082515244, total energy = -6.110421178404341

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: -6.110421
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.1891681104898435, total energy = -6.110421178404337

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: -6.110421
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.1891680783592165, total energy = -6.110421178404341

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: -6.110421
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.1891680941451312, total energy = -6.11042117840434

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: -6.110421
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.1891680610831825, total energy = -6.110421178404341

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: -2.559581
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 5.20727162901312, total energy = -2.5595810203610196

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: -2.559581
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 5.207271702680737, total energy = -2.5595810203610205

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: -2.559581
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 5.207271725055762, total energy = -2.55958102036102

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: -2.559581
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 5.207271610200404, total energy = -2.559581020361019

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: -2.559581
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 5.207271708670305, total energy = -2.5595810203610205

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: -2.559581
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 5.2072716894093904, total energy = -2.5595810203610205

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: -2.559581
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 5.207271703099832, total energy = -2.5595810203610214

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: -6.110421
         Iterations: 38
         Function evaluations: 84
Results for this minimization:
  a = 3.1891680769622326, total energy = -6.1104211784043425

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: -2.559581
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 5.207271657651289, total energy = -2.559581020361021

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: -2.559581
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 5.207271660678089, total energy = -2.559581020361021

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: -6.110421
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.189168090443119, total energy = -6.110421178404348

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: -6.110421
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.189168107043949, total energy = -6.110421178404338

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: -6.110421
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.1891680852277204, total energy = -6.110421178404342

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: -6.110421
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.1891680784290637, total energy = -6.110421178404343

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


Attempting to perform relaxation using initial lattice constant guess of a = [3.18916808] Angstroms and c = 4.16631173794239 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.110422
         Iterations: 73
         Function evaluations: 152
Results for this minimization:
  a = 3.189444903640727, c = 5.207150795734286, total energy = -6.110421684713284

Attempting to perform relaxation using initial lattice constant guess of a = [3.18916808] Angstroms and c = 4.42670622156379 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.110422
         Iterations: 76
         Function evaluations: 165
Results for this minimization:
  a = 3.189444945228437, c = 5.20715087900938, total energy = -6.110421684713286

Attempting to perform relaxation using initial lattice constant guess of a = [3.18916808] Angstroms and c = 4.687100705185189 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.110422
         Iterations: 72
         Function evaluations: 152
Results for this minimization:
  a = 3.1894449313771034, c = 5.207150860244205, total energy = -6.110421684713292

Attempting to perform relaxation using initial lattice constant guess of a = [3.18916808] Angstroms and c = 4.947495188806589 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.110422
         Iterations: 67
         Function evaluations: 144
Results for this minimization:
  a = 3.1894449353147456, c = 5.2071508282054015, total energy = -6.1104216847132875

Attempting to perform relaxation using initial lattice constant guess of a = [3.18916808] Angstroms and c = 5.207889672427989 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.110422
         Iterations: 66
         Function evaluations: 140
Results for this minimization:
  a = 3.1894449197805717, c = 5.207150870626426, total energy = -6.110421684713291

Attempting to perform relaxation using initial lattice constant guess of a = [3.18916808] Angstroms and c = 5.468284156049388 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.110422
         Iterations: 72
         Function evaluations: 150
Results for this minimization:
  a = 3.1894449335202406, c = 5.207150846388323, total energy = -6.110421684713287

Attempting to perform relaxation using initial lattice constant guess of a = [3.18916808] Angstroms and c = 5.728678639670788 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.110422
         Iterations: 76
         Function evaluations: 164
Results for this minimization:
  a = 3.1894449484288687, c = 5.207150835354863, total energy = -6.110421684713285

Attempting to perform relaxation using initial lattice constant guess of a = [3.18916808] Angstroms and c = 5.989073123292187 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.110422
         Iterations: 71
         Function evaluations: 153
Results for this minimization:
  a = 3.1894449103416513, c = 5.207150806020769, total energy = -6.1104216847132875

Attempting to perform relaxation using initial lattice constant guess of a = [3.18916808] Angstroms and c = 6.249467606913587 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.110422
         Iterations: 76
         Function evaluations: 164
Results for this minimization:
  a = 3.189444917275296, c = 5.20715087879344, total energy = -6.11042168471329

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

 Final lattice Constants:
   a = 3.1894449313771034 Angstroms, c = 5.207150860244205 Angstroms, c/a = 1.632620

 Total energy: -6.110421684713292 eV

 Cohesive energy: -1.527605421178323 eV/atom

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