Element = Lattice = Model = Element: Ta
Lattice: hcp
Model: Sim_LAMMPS_Hybrid_DuanXieGuo_2019__SM_016305073020_000
Computed model cutoff of 6.4000000001862976 Angstroms
Computed isolated atomic energy of 0.0 eV for species Ta

==============================================================================
==============================================================================
 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: -0.028392
         Iterations: 40
         Function evaluations: 80
Results for this minimization:
  a = 2.9146415105089583, total energy = -0.028392188817206898

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: -0.028392
         Iterations: 39
         Function evaluations: 78
Results for this minimization:
  a = 2.9146415105788033, total energy = -0.028392188817234716

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: -0.028392
         Iterations: 39
         Function evaluations: 78
Results for this minimization:
  a = 2.9146415105788037, total energy = -0.028392188817234727

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: -0.028392
         Iterations: 38
         Function evaluations: 76
Results for this minimization:
  a = 2.9146415105613475, total energy = -0.02839218881724151

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: -0.028392
         Iterations: 38
         Function evaluations: 76
Results for this minimization:
  a = 2.9146415105788064, total energy = -0.02839218881723472

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: -0.028392
         Iterations: 37
         Function evaluations: 74
Results for this minimization:
  a = 2.914641510532239, total energy = -0.02839218881722229

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: -0.028392
         Iterations: 37
         Function evaluations: 74
Results for this minimization:
  a = 2.9146415105555206, total energy = -0.02839218881723764

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: -0.028392
         Iterations: 36
         Function evaluations: 73
Results for this minimization:
  a = 2.9146415105788037, total energy = -0.028392188817234734

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: -0.028392
         Iterations: 36
         Function evaluations: 72
Results for this minimization:
  a = 2.9146415105089565, total energy = -0.028392188817206895

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: -0.028392
         Iterations: 35
         Function evaluations: 70
Results for this minimization:
  a = 2.914641510526418, total energy = -0.028392188817218424

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: -0.028392
         Iterations: 35
         Function evaluations: 70
Results for this minimization:
  a = 2.9146415105788037, total energy = -0.028392188817234723

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: -0.028392
         Iterations: 35
         Function evaluations: 70
Results for this minimization:
  a = 2.9146415105875336, total energy = -0.02839218881722326

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: -0.028392
         Iterations: 34
         Function evaluations: 68
Results for this minimization:
  a = 2.9146415105788037, total energy = -0.028392188817234734

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: -0.028392
         Iterations: 33
         Function evaluations: 66
Results for this minimization:
  a = 2.914641510535149, total energy = -0.028392188817224225

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: -0.028392
         Iterations: 32
         Function evaluations: 64
Results for this minimization:
  a = 2.9146415105613412, total energy = -0.028392188817241502

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: -0.028392
         Iterations: 32
         Function evaluations: 64
Results for this minimization:
  a = 2.914641510590445, total energy = -0.028392188817219426

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: -0.028392
         Iterations: 33
         Function evaluations: 66
Results for this minimization:
  a = 2.914641510578803, total energy = -0.02839218881723473

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: -0.028392
         Iterations: 33
         Function evaluations: 66
Results for this minimization:
  a = 2.9146415105788037, total energy = -0.028392188817234723

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: -0.028392
         Iterations: 34
         Function evaluations: 68
Results for this minimization:
  a = 2.9146415105322374, total energy = -0.028392188817222278

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: -0.028392
         Iterations: 34
         Function evaluations: 68
Results for this minimization:
  a = 2.91464151055261, total energy = -0.02839218881723569

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: -0.028392
         Iterations: 35
         Function evaluations: 70
Results for this minimization:
  a = 2.9146415105555206, total energy = -0.02839218881723763

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: -0.028392
         Iterations: 36
         Function evaluations: 72
Results for this minimization:
  a = 2.9146415105409673, total energy = -0.028392188817228003

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: -0.028392
         Iterations: 35
         Function evaluations: 71
Results for this minimization:
  a = 2.9146415105788037, total energy = -0.028392188817234723

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: -0.028392
         Iterations: 35
         Function evaluations: 71
Results for this minimization:
  a = 2.9146415105555175, total energy = -0.02839218881723763

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: -0.028392
         Iterations: 36
         Function evaluations: 72
Results for this minimization:
  a = 2.914641510508953, total energy = -0.0283921888172069

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: -0.028392
         Iterations: 36
         Function evaluations: 72
Results for this minimization:
  a = 2.9146415105613412, total energy = -0.028392188817241492

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: -0.028392
         Iterations: 36
         Function evaluations: 72
Results for this minimization:
  a = 2.9146415105264145, total energy = -0.02839218881721842

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: -0.028392
         Iterations: 38
         Function evaluations: 76
Results for this minimization:
  a = 2.9146415105860797, total energy = -0.02839218881722515

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: -0.028392
         Iterations: 37
         Function evaluations: 74
Results for this minimization:
  a = 2.9146415105787997, total energy = -0.028392188817234723

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: -0.028392
         Iterations: 38
         Function evaluations: 76
Results for this minimization:
  a = 2.914641510556975, total energy = -0.02839218881723858

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: -0.028392
         Iterations: 38
         Function evaluations: 76
Results for this minimization:
  a = 2.914641510587537, total energy = -0.02839218881722326

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: -0.028392
         Iterations: 38
         Function evaluations: 76
Results for this minimization:
  a = 2.9146415105700703, total energy = -0.02839218881724617

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: -0.028392
         Iterations: 38
         Function evaluations: 76
Results for this minimization:
  a = 2.9146415105788037, total energy = -0.028392188817234706

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: -0.028392
         Iterations: 39
         Function evaluations: 78
Results for this minimization:
  a = 2.9146415105307786, total energy = -0.028392188817221293

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: -0.028392
         Iterations: 38
         Function evaluations: 76
Results for this minimization:
  a = 2.9146415105351453, total energy = -0.028392188817224228

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: -0.028392
         Iterations: 38
         Function evaluations: 76
Results for this minimization:
  a = 2.9146415105788055, total energy = -0.028392188817234713

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: -0.028392
         Iterations: 38
         Function evaluations: 76
Results for this minimization:
  a = 2.9146415105613377, total energy = -0.028392188817241478

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: -0.028392
         Iterations: 38
         Function evaluations: 76
Results for this minimization:
  a = 2.9146415105788037, total energy = -0.028392188817234716

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: -0.028392
         Iterations: 38
         Function evaluations: 76
Results for this minimization:
  a = 2.914641510590439, total energy = -0.028392188817219423

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: -0.028392
         Iterations: 38
         Function evaluations: 76
Results for this minimization:
  a = 2.9146415105438774, total energy = -0.02839218881722995

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: -0.028392
         Iterations: 39
         Function evaluations: 78
Results for this minimization:
  a = 2.9146415105787957, total energy = -0.02839218881723475

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: -0.028392
         Iterations: 38
         Function evaluations: 76
Results for this minimization:
  a = 2.9146415105453296, total energy = -0.02839218881723092

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: -0.028392
         Iterations: 39
         Function evaluations: 78
Results for this minimization:
  a = 2.9146415105788037, total energy = -0.02839218881723471

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: -0.028392
         Iterations: 39
         Function evaluations: 78
Results for this minimization:
  a = 2.9146415105264145, total energy = -0.028392188817218413

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: -0.028392
         Iterations: 39
         Function evaluations: 78
Results for this minimization:
  a = 2.9146415105322316, total energy = -0.02839218881722228

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.91464151] Angstroms and c = 3.8076717248167764 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.028392
         Iterations: 92
         Function evaluations: 169
Results for this minimization:
  a = 2.9146415105637797, c = 4.759589655986252, total energy = -0.028392188817240965

Attempting to perform relaxation using initial lattice constant guess of a = [2.91464151] Angstroms and c = 4.045651207617825 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.028392
         Iterations: 93
         Function evaluations: 177
Results for this minimization:
  a = 2.9146415105733583, c = 4.75958965595935, total energy = -0.028392188817239816

Attempting to perform relaxation using initial lattice constant guess of a = [2.91464151] Angstroms and c = 4.283630690418873 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.028392
         Iterations: 92
         Function evaluations: 173
Results for this minimization:
  a = 2.9146415105653825, c = 4.759589656050396, total energy = -0.028392188817236524

Attempting to perform relaxation using initial lattice constant guess of a = [2.91464151] Angstroms and c = 4.521610173219921 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.028392
         Iterations: 98
         Function evaluations: 188
Results for this minimization:
  a = 2.9146415105774883, c = 4.759589655929538, total energy = -0.02839218881723529

Attempting to perform relaxation using initial lattice constant guess of a = [2.91464151] Angstroms and c = 4.759589656020969 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.028392
         Iterations: 85
         Function evaluations: 152
Results for this minimization:
  a = 2.9146415105700703, c = 4.759589656020969, total energy = -0.02839218881724617

Attempting to perform relaxation using initial lattice constant guess of a = [2.91464151] Angstroms and c = 4.997569138822017 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.028392
         Iterations: 105
         Function evaluations: 196
Results for this minimization:
  a = 2.9146415105542554, c = 4.759589656031771, total energy = -0.028392188817239962

Attempting to perform relaxation using initial lattice constant guess of a = [2.91464151] Angstroms and c = 5.235548621623066 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.028392
         Iterations: 90
         Function evaluations: 173
Results for this minimization:
  a = 2.9146415105625807, c = 4.759589655957415, total energy = -0.02839218881723781

Attempting to perform relaxation using initial lattice constant guess of a = [2.91464151] Angstroms and c = 5.473528104424114 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.028392
         Iterations: 106
         Function evaluations: 198
Results for this minimization:
  a = 2.914641510584598, c = 4.759589656006144, total energy = -0.028392188817238588

Attempting to perform relaxation using initial lattice constant guess of a = [2.91464151] Angstroms and c = 5.711507587225162 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.028392
         Iterations: 91
         Function evaluations: 170
Results for this minimization:
  a = 2.9146415105801564, c = 4.759589655981598, total energy = -0.028392188817238543

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

 Final lattice Constants:
   a = [2.91464151] Angstroms, c = [4.75958966] Angstroms, c/a = 1.632993

 Total energy: -0.02839218881724617 eV

 Cohesive energy: -0.007098047204311542 eV/atom

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