Element = Lattice = Model = Element: Ti
Lattice: hcp
Model: EAM_Dynamo_MendelevUnderwoodAckland_2016pot3_Ti__MO_819959112190_000
Computed model cutoff of 6.8993558760732645 Angstroms
Computed isolated atomic energy of 0.0 eV for species Ti

==============================================================================
==============================================================================
 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))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.0 Angstroms
Exception message:
Calling kimpy function "compute" failed:
  the model does not provide an Extension routine!  or
the model's Extension routine returns error!
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.125 Angstroms
Exception message:
Calling kimpy function "compute" failed:
  the model does not provide an Extension routine!  or
the model's Extension routine returns error!
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 1.25 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.25 Angstroms
Exception message:
Calling kimpy function "compute" failed:
  the model does not provide an Extension routine!  or
the model's Extension routine returns error!
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 1.375 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.375 Angstroms
Exception message:
Calling kimpy function "compute" failed:
  the model does not provide an Extension routine!  or
the model's Extension routine returns error!
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 1.5 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.5 Angstroms
Exception message:
Calling kimpy function "compute" failed:
  the model does not provide an Extension routine!  or
the model's Extension routine returns error!
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 1.625 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.625 Angstroms
Exception message:
Calling kimpy function "compute" failed:
  the model does not provide an Extension routine!  or
the model's Extension routine returns error!
Continuing...


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: -21.596841
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.923209596984089, total energy = -21.59684053558443

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: -21.596841
         Iterations: 37
         Function evaluations: 82
Results for this minimization:
  a = 2.923209562723059, total energy = -21.596840535584327

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: -21.596841
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 2.9232095897197743, total energy = -21.596840535584466

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: -21.596841
         Iterations: 35
         Function evaluations: 78
Results for this minimization:
  a = 2.9232095897197734, total energy = -21.59684053558446

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: -21.596841
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.9232095969840888, total energy = -21.596840535584455

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: -21.596841
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.92320958994096, total energy = -21.59684053558443

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: -21.596841
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.9232095554471016, total energy = -21.596840535584402

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: -21.596841
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.9232095696032045, total energy = -21.59684053558429

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: -21.596841
         Iterations: 32
         Function evaluations: 72
Results for this minimization:
  a = 2.9232095122337345, total energy = -21.596840535584324

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: -21.596841
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.923209584830329, total energy = -21.59684053558435

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: -21.596841
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 2.9232095897197725, total energy = -21.59684053558447

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: -21.596841
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 2.9232095554471016, total energy = -21.596840535584416

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: -21.596841
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.9232095688581463, total energy = -21.59684053558438

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: -21.596841
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.9232096045278, total energy = -21.596840535584434

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: -21.596841
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.9232095122337336, total energy = -21.596840535584345

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: -21.596841
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.923209579952526, total energy = -21.596840535584434

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: -21.596841
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.9232095779152587, total energy = -21.596840535584438

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: -21.596841
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.9232095304643697, total energy = -21.596840535584374

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: -21.596841
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.9232095897197707, total energy = -21.596840535584413

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: -21.596841
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.9232096195453794, total energy = -21.596840535584427

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: -21.596841
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.92320958971977, total energy = -21.596840535584413

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: -21.596841
         Iterations: 39
         Function evaluations: 87
Results for this minimization:
  a = 2.9232095379848033, total energy = -21.596840535584413

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: -21.596841
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.9232096087187487, total energy = -21.596840535584402

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: -21.596841
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.9232095828279836, total energy = -21.596840535584445

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: -21.596841
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.923209589719774, total energy = -21.596840535584448

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: -21.596841
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.923209600336847, total energy = -21.59684053558445

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: -21.596841
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.9232095554471016, total energy = -21.59684053558442

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: -21.596841
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.923209585495347, total energy = -21.59684053558438

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: -21.596841
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.9232095696032028, total energy = -21.596840535584313

Attempting to perform relaxation using initial lattice constant guess of a = 5.375 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.375 Angstroms
Exception message:
Calling kimpy function "compute" failed:
  the model does not provide an Extension routine!  or
the model's Extension routine returns error!
Continuing...


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: -21.596841
         Iterations: 38
         Function evaluations: 85
Results for this minimization:
  a = 2.9232095777348115, total energy = -21.596840535584352

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: -21.596841
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.92320952238515, total energy = -21.59684053558427

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: -21.596841
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.923209579475219, total energy = -21.59684053558438

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: -21.596841
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.923209571006007, total energy = -21.596840535584477

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: -21.596841
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.9232095853891154, total energy = -21.596840535584462

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: -21.596841
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 2.923209586797742, total energy = -21.59684053558434

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: -21.596841
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.9232095554471016, total energy = -21.596840535584395

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: -21.596841
         Iterations: 40
         Function evaluations: 88
Results for this minimization:
  a = 2.9232095897197707, total energy = -21.596840535584434

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: -21.596841
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.9232095712795796, total energy = -21.596840535584416

Attempting to perform relaxation using initial lattice constant guess of a = 6.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -21.596841
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.923209565319113, total energy = -21.596840535584416

Attempting to perform relaxation using initial lattice constant guess of a = 6.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -21.596841
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.9232095969840843, total energy = -21.596840535584445

Attempting to perform relaxation using initial lattice constant guess of a = 6.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -21.596841
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.9232096187770367, total energy = -21.596840535584402

Attempting to perform relaxation using initial lattice constant guess of a = 7.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -21.596841
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.923209512233731, total energy = -21.596840535584306

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.92320957] Angstroms and c = 3.8188649920985753 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -21.606620
         Iterations: 74
         Function evaluations: 157
Results for this minimization:
  a = 2.9506912342129867, c = 4.687881958106655, total energy = -21.606620102706724

Attempting to perform relaxation using initial lattice constant guess of a = [2.92320957] Angstroms and c = 4.057544054104737 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -21.606620
         Iterations: 71
         Function evaluations: 154
Results for this minimization:
  a = 2.950691227285298, c = 4.687882033458619, total energy = -21.606620102706692

Attempting to perform relaxation using initial lattice constant guess of a = [2.92320957] Angstroms and c = 4.296223116110898 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -21.606620
         Iterations: 77
         Function evaluations: 160
Results for this minimization:
  a = 2.950691169580336, c = 4.687881929870008, total energy = -21.60662010270667

Attempting to perform relaxation using initial lattice constant guess of a = [2.92320957] Angstroms and c = 4.5349021781170595 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -21.606620
         Iterations: 66
         Function evaluations: 149
Results for this minimization:
  a = 2.950691332465734, c = 4.687881834676839, total energy = -21.606620102706696

Attempting to perform relaxation using initial lattice constant guess of a = [2.92320957] Angstroms and c = 4.773581240123221 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -21.606620
         Iterations: 72
         Function evaluations: 154
Results for this minimization:
  a = 2.9506912809809007, c = 4.687881876216223, total energy = -21.60662010270675

Attempting to perform relaxation using initial lattice constant guess of a = [2.92320957] Angstroms and c = 5.012260302129382 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -21.606620
         Iterations: 67
         Function evaluations: 151
Results for this minimization:
  a = 2.9506912405895602, c = 4.6878818720236, total energy = -21.606620102706763

Attempting to perform relaxation using initial lattice constant guess of a = [2.92320957] Angstroms and c = 5.250939364135544 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -21.606620
         Iterations: 67
         Function evaluations: 145
Results for this minimization:
  a = 2.9506913117289297, c = 4.687881957159302, total energy = -21.606620102706728

Attempting to perform relaxation using initial lattice constant guess of a = [2.92320957] Angstroms and c = 5.489618426141705 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -21.606620
         Iterations: 71
         Function evaluations: 156
Results for this minimization:
  a = 2.950691305189138, c = 4.68788187281873, total energy = -21.606620102706717

Attempting to perform relaxation using initial lattice constant guess of a = [2.92320957] Angstroms and c = 5.7282974881478665 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -21.606620
         Iterations: 73
         Function evaluations: 160
Results for this minimization:
  a = 2.9506912642542, c = 4.687881647920616, total energy = -21.60662010270665

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

 Final lattice Constants:
   a = 2.9506912405895602 Angstroms, c = 4.6878818720236 Angstroms, c/a = 1.588740

 Total energy: -21.606620102706763 eV

 Cohesive energy: -5.401655025676691 eV/atom

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