Element = Lattice = Model = Element: Ti
Lattice: hcp
Model: EAM_Dynamo_MendelevUnderwoodAckland_2016pset2_Ti__MO_938747375043_000
Computed model cutoff of 6.899355358630442 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: -20.977300
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.9229812338948253, total energy = -20.97729954632716

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: -20.977300
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.9229811833647545, total energy = -20.97729954632719

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: -20.977300
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.9229811672121313, total energy = -20.977299546327156

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: -20.977300
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.9229811968398294, total energy = -20.97729954632727

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: -20.977300
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.922981254244224, total energy = -20.97729954632711

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: -20.977300
         Iterations: 36
         Function evaluations: 81
Results for this minimization:
  a = 2.922981225233524, total energy = -20.977299546327128

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: -20.977300
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.9229812065605074, total energy = -20.97729954632714

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: -20.977300
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.922981242369861, total energy = -20.97729954632714

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: -20.977300
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.922981148958206, total energy = -20.977299546327124

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: -20.977300
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.922981225088007, total energy = -20.97729954632716

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: -20.977300
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.922981242090463, total energy = -20.977299546327128

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: -20.977300
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.922981157898903, total energy = -20.97729954632716

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: -20.977300
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.922981190943392, total energy = -20.977299546327192

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: -20.977300
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.922981163300573, total energy = -20.977299546327174

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: -20.977300
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.9229811867931845, total energy = -20.9772995463272

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: -20.977300
         Iterations: 37
         Function evaluations: 82
Results for this minimization:
  a = 2.9229812503093835, total energy = -20.977299546327213

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: -20.977300
         Iterations: 37
         Function evaluations: 83
Results for this minimization:
  a = 2.922981256619096, total energy = -20.977299546327117

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: -20.977300
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.922981229424474, total energy = -20.97729954632726

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: -20.977300
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.9229811683297147, total energy = -20.977299546327064

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: -20.977300
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.9229811830853585, total energy = -20.977299546327103

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: -20.977300
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 2.922981253638861, total energy = -20.97729954632718

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: -20.977300
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.9229812034172937, total energy = -20.977299546327163

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: -20.977300
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.9229812538251236, total energy = -20.977299546327085

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: -20.977300
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.9229812268022206, total energy = -20.977299546327142

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: -20.977300
         Iterations: 38
         Function evaluations: 84
Results for this minimization:
  a = 2.9229812239063917, total energy = -20.977299546327288

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: -20.977300
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.922981177095787, total energy = -20.977299546327234

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: -20.977300
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.9229812109842896, total energy = -20.977299546327128

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: -20.977300
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 2.9229812074918256, total energy = -20.977299546327192

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: -20.977300
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.922981185652313, total energy = -20.977299546327068

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: -20.977300
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.92298121408676, total energy = -20.977299546327096

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: -20.977300
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 2.9229811776429373, total energy = -20.97729954632725

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: -20.977300
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.922981220166548, total energy = -20.977299546327217

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: -20.977300
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.922981224954124, total energy = -20.97729954632713

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: -20.977300
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.922981229424474, total energy = -20.97729954632723

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: -20.977300
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.9229812532663266, total energy = -20.97729954632713

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: -20.977300
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.922981192008588, total energy = -20.977299546327266

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: -20.977300
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.922981157898903, total energy = -20.977299546327153

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: -20.977300
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.9229811792261886, total energy = -20.977299546327064

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: -20.977300
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 2.9229811826953602, total energy = -20.977299546327114

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: -20.977300
         Iterations: 41
         Function evaluations: 86
Results for this minimization:
  a = 2.9229812107048847, total energy = -20.977299546327185

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 = [2.92298122] Angstroms and c = 3.8185666806968146 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -20.986014
         Iterations: 69
         Function evaluations: 152
Results for this minimization:
  a = 2.9486860058867577, c = 4.698304869662855, total energy = -20.986013643663554

Attempting to perform relaxation using initial lattice constant guess of a = [2.92298122] Angstroms and c = 4.057227098240365 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -20.986014
         Iterations: 77
         Function evaluations: 158
Results for this minimization:
  a = 2.9486860922618856, c = 4.698304777598749, total energy = -20.9860136436636

Attempting to perform relaxation using initial lattice constant guess of a = [2.92298122] Angstroms and c = 4.295887515783916 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -20.986014
         Iterations: 75
         Function evaluations: 157
Results for this minimization:
  a = 2.948686051271222, c = 4.698304699070544, total energy = -20.986013643663515

Attempting to perform relaxation using initial lattice constant guess of a = [2.92298122] Angstroms and c = 4.534547933327467 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -20.986014
         Iterations: 69
         Function evaluations: 150
Results for this minimization:
  a = 2.9486860227711222, c = 4.698304898138112, total energy = -20.986013643663505

Attempting to perform relaxation using initial lattice constant guess of a = [2.92298122] Angstroms and c = 4.773208350871018 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -20.986014
         Iterations: 73
         Function evaluations: 155
Results for this minimization:
  a = 2.9486860950146068, c = 4.698304739305883, total energy = -20.986013643663515

Attempting to perform relaxation using initial lattice constant guess of a = [2.92298122] Angstroms and c = 5.011868768414568 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -20.986014
         Iterations: 64
         Function evaluations: 145
Results for this minimization:
  a = 2.9486859924128144, c = 4.698304900115905, total energy = -20.98601364366347

Attempting to perform relaxation using initial lattice constant guess of a = [2.92298122] Angstroms and c = 5.2505291859581185 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -20.986014
         Iterations: 75
         Function evaluations: 153
Results for this minimization:
  a = 2.94868603096237, c = 4.698304803730478, total energy = -20.986013643663572

Attempting to perform relaxation using initial lattice constant guess of a = [2.92298122] Angstroms and c = 5.48918960350167 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -20.986014
         Iterations: 70
         Function evaluations: 149
Results for this minimization:
  a = 2.948686093802472, c = 4.698304925904495, total energy = -20.986013643663505

Attempting to perform relaxation using initial lattice constant guess of a = [2.92298122] Angstroms and c = 5.727850021045221 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -20.986014
         Iterations: 74
         Function evaluations: 162
Results for this minimization:
  a = 2.9486859882503422, c = 4.6983048269739545, total energy = -20.98601364366354

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

 Final lattice Constants:
   a = 2.9486860922618856 Angstroms, c = 4.698304777598749 Angstroms, c/a = 1.593355

 Total energy: -20.9860136436636 eV

 Cohesive energy: -5.2465034109159 eV/atom

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