Element = Lattice = Model = Element: Li
Lattice: hcp
Model: SNAP_ZuoChenLi_2019_Li__MO_732106099012_000
Computed model cutoff of 5.099999951943774 Angstroms
Computed isolated atomic energy of -1.340072827601039 eV for species Li

==============================================================================
==============================================================================
 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: -2.252367
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 2.9983357518911413, total energy = -2.2523669407439098

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: -2.252367
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.9983357787132263, total energy = -2.252366940743908

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: -2.252367
         Iterations: 41
         Function evaluations: 90
Results for this minimization:
  a = 2.9983357824385166, total energy = -2.252366940743908

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: -2.252367
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.9983357846736975, total energy = -2.2523669407439098

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: -2.252367
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.9983357699122304, total energy = -2.2523669407439098

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: -2.252367
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.9983357552438985, total energy = -2.2523669407439124

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: -2.252367
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.998335751891137, total energy = -2.2523669407439106

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: -2.252367
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.998335750773549, total energy = -2.2523669407439115

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: -2.252367
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 2.9983357552439, total energy = -2.252366940743909

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: -2.252367
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.9983357495628313, total energy = -2.252366940743908

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: -2.252367
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.9983357516815894, total energy = -2.252366940743909

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: -2.252367
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.998335760086773, total energy = -2.2523669407439098

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: -2.252367
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.9983357694000006, total energy = -2.2523669407439115

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: -2.252367
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.998335751891137, total energy = -2.2523669407439115

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: -2.252367
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 2.998335751891137, total energy = -2.2523669407439106

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: -2.252367
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.998335765884258, total energy = -2.2523669407439115

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: -2.252367
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 2.998335760831832, total energy = -2.2523669407439106

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: -2.252367
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.9983357712626457, total energy = -2.252366940743909

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: -2.252367
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.998335760086774, total energy = -2.2523669407439098

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: -2.252367
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.9983357560820876, total energy = -2.252366940743909

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: -2.252367
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.9983357544988394, total energy = -2.2523669407439115

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: -2.252367
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.998335771821438, total energy = -2.2523669407439106

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: -2.252367
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.9983357563614845, total energy = -2.2523669407439115

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: -2.252367
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.998335763067005, total energy = -2.2523669407439115

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: -2.252367
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.998335766978561, total energy = -2.2523669407439124

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: -2.252367
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.9983357641845956, total energy = -2.2523669407439098

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: -2.252367
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.9983357511460755, total energy = -2.252366940743908

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: -2.252367
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 2.9983357755845645, total energy = -2.2523669407439098

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: -2.252367
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.9983357720077013, total energy = -2.2523669407439098

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: -2.252367
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.998335756035521, total energy = -2.2523669407439098

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: -2.252367
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.9983357600867757, total energy = -2.2523669407439098

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: -2.252367
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.998335755243895, total energy = -2.2523669407439124

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: -2.252367
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.998335760086775, total energy = -2.252366940743909

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: -2.252367
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.998335758596654, total energy = -2.252366940743909

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.99833576] Angstroms and c = 3.917009428207991 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -2.253303
         Iterations: 77
         Function evaluations: 167
Results for this minimization:
  a = 2.98593614035318, c = 4.933565138992605, total energy = -2.2533025562017635

Attempting to perform relaxation using initial lattice constant guess of a = [2.99833576] Angstroms and c = 4.16182251747099 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -2.253303
         Iterations: 71
         Function evaluations: 150
Results for this minimization:
  a = 2.985936149813075, c = 4.933565119279624, total energy = -2.2533025562017635

Attempting to perform relaxation using initial lattice constant guess of a = [2.99833576] Angstroms and c = 4.40663560673399 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -2.253303
         Iterations: 69
         Function evaluations: 146
Results for this minimization:
  a = 2.985936138476594, c = 4.933565112655087, total energy = -2.2533025562017643

Attempting to perform relaxation using initial lattice constant guess of a = [2.99833576] Angstroms and c = 4.651448695996989 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -2.253303
         Iterations: 71
         Function evaluations: 151
Results for this minimization:
  a = 2.9859361384919056, c = 4.9335651510574365, total energy = -2.253302556201767

Attempting to perform relaxation using initial lattice constant guess of a = [2.99833576] Angstroms and c = 4.896261785259989 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -2.253303
         Iterations: 70
         Function evaluations: 149
Results for this minimization:
  a = 2.9859361298690597, c = 4.933565169532395, total energy = -2.2533025562017643

Attempting to perform relaxation using initial lattice constant guess of a = [2.99833576] Angstroms and c = 5.141074874522988 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -2.253303
         Iterations: 69
         Function evaluations: 146
Results for this minimization:
  a = 2.985936146294715, c = 4.933565129062159, total energy = -2.2533025562017652

Attempting to perform relaxation using initial lattice constant guess of a = [2.99833576] Angstroms and c = 5.385887963785987 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -2.253303
         Iterations: 72
         Function evaluations: 153
Results for this minimization:
  a = 2.985936139586857, c = 4.933565143554381, total energy = -2.2533025562017652

Attempting to perform relaxation using initial lattice constant guess of a = [2.99833576] Angstroms and c = 5.630701053048987 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -2.253303
         Iterations: 74
         Function evaluations: 157
Results for this minimization:
  a = 2.9859361531767346, c = 4.933565138992632, total energy = -2.2533025562017643

Attempting to perform relaxation using initial lattice constant guess of a = [2.99833576] Angstroms and c = 5.875514142311986 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -2.253303
         Iterations: 75
         Function evaluations: 156
Results for this minimization:
  a = 2.9859361699139493, c = 4.933565139292231, total energy = -2.2533025562017643

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

 Final lattice Constants:
   a = 2.9859361384919056 Angstroms, c = 4.9335651510574365 Angstroms, c/a = 1.652267

 Total energy: -2.253302556201767 eV

 Cohesive energy: -0.5633256390504418 eV/atom

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