Element = Lattice = Model = Element: Ti
Lattice: hcp
Model: EAM_Dynamo_MendelevUnderwoodAckland_2016pot1_Ti__MO_143373446649_000
Computed model cutoff of 6.899356036335254 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: -21.375448
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.922364092245699, total energy = -21.37544775836437

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: -21.375448
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.922364088706672, total energy = -21.375447758364423

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: -21.375448
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.9223640851676493, total energy = -21.37544775836438

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: -21.375448
         Iterations: 36
         Function evaluations: 80
Results for this minimization:
  a = 2.922364055924118, total energy = -21.37544775836436

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: -21.375448
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.9223640931420967, total energy = -21.375447758364466

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: -21.375448
         Iterations: 35
         Function evaluations: 78
Results for this minimization:
  a = 2.9223641266347826, total energy = -21.37544775836433

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: -21.375448
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.922364082245622, total energy = -21.375447758364356

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: -21.375448
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.922364061605186, total energy = -21.375447758364402

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: -21.375448
         Iterations: 32
         Function evaluations: 71
Results for this minimization:
  a = 2.9223640784504825, total energy = -21.375447758364462

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: -21.375448
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.922364090092015, total energy = -21.375447758364462

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: -21.375448
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 2.922364086052403, total energy = -21.37544775836445

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: -21.375448
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.9223640816053376, total energy = -21.375447758364402

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: -21.375448
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.922364072687923, total energy = -21.375447758364366

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: -21.375448
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.922364093246869, total energy = -21.375447758364402

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: -21.375448
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.9223641056101775, total energy = -21.37544775836433

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: -21.375448
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.922364127635954, total energy = -21.375447758364306

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: -21.375448
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.922364088706672, total energy = -21.37544775836443

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: -21.375448
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.92236403673887, total energy = -21.37544775836432

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: -21.375448
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.9223640857264392, total energy = -21.37544775836434

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: -21.375448
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.9223640624433767, total energy = -21.37544775836443

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: -21.375448
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.9223640400916313, total energy = -21.37544775836437

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: -21.375448
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.9223640880081803, total energy = -21.37544775836435

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: -21.375448
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.9223640892654617, total energy = -21.375447758364377

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: -21.375448
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 2.922364107437896, total energy = -21.375447758364473

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: -21.375448
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.922364130616189, total energy = -21.37544775836435

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: -21.375448
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.922364063002166, total energy = -21.37544775836435

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: 0.000000
         Iterations: 38
         Function evaluations: 109
Results for this minimization:
  a = 7.75, total energy = 0.0

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: 0.000000
         Iterations: 37
         Function evaluations: 107
Results for this minimization:
  a = 6.918750000000001, total energy = 0.0

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: 0.373253
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 5.799167635291815, total energy = 0.3732531697098159

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: 0.373253
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 5.799167636223135, total energy = 0.3732531697098159

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: 0.373253
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 5.799167643487454, total energy = 0.3732531697098159

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: 0.373253
         Iterations: 33
         Function evaluations: 74
Results for this minimization:
  a = 5.799167633056641, total energy = 0.3732531697098159

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: 0.373253
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 5.799167641997338, total energy = 0.3732531697098159

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: 0.373253
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 5.799167637526989, total energy = 0.3732531697098159

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: -0.000000
         Iterations: 55
         Function evaluations: 119
Results for this minimization:
  a = 6.899999999860313, total energy = -5.982360426063306e-11

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: 0.000000
         Iterations: 35
         Function evaluations: 102
Results for this minimization:
  a = 7.043750000000003, total energy = 0.0

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: 0.000000
         Iterations: 35
         Function evaluations: 102
Results for this minimization:
  a = 7.1875, total energy = 0.0

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: 0.000000
         Iterations: 34
         Function evaluations: 99
Results for this minimization:
  a = 7.012500000000001, total energy = 0.0

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: 0.000000
         Iterations: 34
         Function evaluations: 99
Results for this minimization:
  a = 7.15, total energy = 0.0

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: 0.000000
         Iterations: 33
         Function evaluations: 97
Results for this minimization:
  a = 6.956250000000001, total energy = 0.0

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: 0.000000
         Iterations: 33
         Function evaluations: 97
Results for this minimization:
  a = 7.0875, total energy = 0.0

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: 0.000000
         Iterations: 33
         Function evaluations: 97
Results for this minimization:
  a = 7.21875, total energy = 0.0

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: 0.000000
         Iterations: 33
         Function evaluations: 98
Results for this minimization:
  a = 7.0, total energy = 0.0

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.92236411] Angstroms and c = 3.8177604831183167 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -21.382089
         Iterations: 71
         Function evaluations: 154
Results for this minimization:
  a = 2.946533977959752, c = 4.704308571725649, total energy = -21.382089082295067

Attempting to perform relaxation using initial lattice constant guess of a = [2.92236411] Angstroms and c = 4.056370513313212 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -21.382089
         Iterations: 75
         Function evaluations: 165
Results for this minimization:
  a = 2.9465340968210647, c = 4.70430844172877, total energy = -21.382089082295035

Attempting to perform relaxation using initial lattice constant guess of a = [2.92236411] Angstroms and c = 4.294980543508107 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -21.382089
         Iterations: 72
         Function evaluations: 158
Results for this minimization:
  a = 2.9465340075705093, c = 4.704308680897123, total energy = -21.38208908229508

Attempting to perform relaxation using initial lattice constant guess of a = [2.92236411] Angstroms and c = 4.533590573703002 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -21.382089
         Iterations: 74
         Function evaluations: 158
Results for this minimization:
  a = 2.946533985957931, c = 4.70430859007988, total energy = -21.38208908229507

Attempting to perform relaxation using initial lattice constant guess of a = [2.92236411] Angstroms and c = 4.772200603897897 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -21.382089
         Iterations: 64
         Function evaluations: 141
Results for this minimization:
  a = 2.9465339866309996, c = 4.704308627590204, total energy = -21.38208908229508

Attempting to perform relaxation using initial lattice constant guess of a = [2.92236411] Angstroms and c = 5.010810634092792 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -21.382089
         Iterations: 71
         Function evaluations: 149
Results for this minimization:
  a = 2.9465339909348103, c = 4.704308623480655, total energy = -21.3820890822951

Attempting to perform relaxation using initial lattice constant guess of a = [2.92236411] Angstroms and c = 5.249420664287687 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -21.382089
         Iterations: 77
         Function evaluations: 161
Results for this minimization:
  a = 2.946533964057256, c = 4.704308625184202, total energy = -21.382089082295103

Attempting to perform relaxation using initial lattice constant guess of a = [2.92236411] Angstroms and c = 5.488030694482582 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -21.382089
         Iterations: 73
         Function evaluations: 153
Results for this minimization:
  a = 2.9465339866376516, c = 4.704308558270149, total energy = -21.38208908229508

Attempting to perform relaxation using initial lattice constant guess of a = [2.92236411] Angstroms and c = 5.726640724677477 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -21.382089
         Iterations: 77
         Function evaluations: 167
Results for this minimization:
  a = 2.946534006207334, c = 4.704308701085533, total energy = -21.38208908229514

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

 Final lattice Constants:
   a = 2.946534006207334 Angstroms, c = 4.704308701085533 Angstroms, c/a = 1.596557

 Total energy: -21.38208908229514 eV

 Cohesive energy: -5.345522270573785 eV/atom

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