Element = Lattice = Model = Element: Ni
Lattice: hcp
Model: EAM_Dynamo_FischerSchmitzEich_2019_CuNi__MO_266134052596_000
Computed model cutoff of 5.168948386311548 Angstroms
Computed isolated atomic energy of 0.0 eV for species Ni

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

Optimization terminated successfully.
         Current function value: -17.708238
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.4908685525879264, total energy = -17.708237941145377

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: -17.708238
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.4908685675473006, total energy = -17.708237941145363

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: -17.708238
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.4908685253467433, total energy = -17.70823794114534

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: -17.708238
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.4908685584552597, total energy = -17.708237941145352

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: -17.708238
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.4908685606438667, total energy = -17.70823794114538

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: -17.708238
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.4908685637637973, total energy = -17.708237941145352

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: -17.708238
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.490868568420412, total energy = -17.70823794114534

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: -17.708238
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.4908685578033336, total energy = -17.70823794114535

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: -17.708238
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 2.490868563763798, total energy = -17.708237941145338

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: -17.708238
         Iterations: 32
         Function evaluations: 71
Results for this minimization:
  a = 2.490868539307848, total energy = -17.70823794114535

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: -17.708238
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.4908685758709908, total energy = -17.70823794114535

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: -17.708238
         Iterations: 33
         Function evaluations: 74
Results for this minimization:
  a = 2.4908685530244834, total energy = -17.708237941145345

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: -17.708238
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.49086854411289, total energy = -17.708237941145377

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: -17.708238
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.4908685743343075, total energy = -17.708237941145335

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: -17.708238
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.4908685430884345, total energy = -17.708237941145335

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: -17.708238
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.49086856842041, total energy = -17.708237941145345

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: -17.708238
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.4908685275819145, total energy = -17.70823794114535

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: -17.708238
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.490868575498461, total energy = -17.70823794114537

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: -17.708238
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.490868560643866, total energy = -17.708237941145367

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: -17.708238
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.490868565737034, total energy = -17.70823794114534

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: -17.708238
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.490868563676486, total energy = -17.708237941145345

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: -17.708238
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.4908685652539093, total energy = -17.708237941145356

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: -17.708238
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.4908685684204093, total energy = -17.70823794114533

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: -17.708238
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.490868543088437, total energy = -17.708237941145356

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: -17.708238
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.490868558001236, total energy = -17.70823794114535

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: -17.708238
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.490868565859273, total energy = -17.708237941145338

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: -17.708238
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.4908685260452286, total energy = -17.708237941145306

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: -17.708238
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.4908685322850923, total energy = -17.708237941145338

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: -17.708238
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.49086853930785, total energy = -17.708237941145352

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: -17.708238
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.4908685838803617, total energy = -17.708237941145327

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: -17.708238
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.49086856842041, total energy = -17.70823794114532

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: -17.708238
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.490868546679843, total energy = -17.708237941145338

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: -17.708238
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.4908685619477158, total energy = -17.70823794114533

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.49086856] Angstroms and c = 3.2540570612897337 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.711473
         Iterations: 67
         Function evaluations: 147
Results for this minimization:
  a = 2.4818884910018744, c = 4.104809043208573, total energy = -17.711473084950754

Attempting to perform relaxation using initial lattice constant guess of a = [2.49086856] Angstroms and c = 3.457435627620342 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.711473
         Iterations: 67
         Function evaluations: 152
Results for this minimization:
  a = 2.4818885117861216, c = 4.104809001879708, total energy = -17.711473084950768

Attempting to perform relaxation using initial lattice constant guess of a = [2.49086856] Angstroms and c = 3.6608141939509506 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.711473
         Iterations: 66
         Function evaluations: 148
Results for this minimization:
  a = 2.4818884922572, c = 4.104808873799607, total energy = -17.711473084950775

Attempting to perform relaxation using initial lattice constant guess of a = [2.49086856] Angstroms and c = 3.864192760281559 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.711473
         Iterations: 67
         Function evaluations: 141
Results for this minimization:
  a = 2.4818884880004592, c = 4.104809022013493, total energy = -17.711473084950757

Attempting to perform relaxation using initial lattice constant guess of a = [2.49086856] Angstroms and c = 4.067571326612168 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.711473
         Iterations: 66
         Function evaluations: 148
Results for this minimization:
  a = 2.4818885063524574, c = 4.104809010620201, total energy = -17.711473084950743

Attempting to perform relaxation using initial lattice constant guess of a = [2.49086856] Angstroms and c = 4.270949892942776 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.711473
         Iterations: 68
         Function evaluations: 141
Results for this minimization:
  a = 2.4818885046724803, c = 4.104808926375028, total energy = -17.71147308495076

Attempting to perform relaxation using initial lattice constant guess of a = [2.49086856] Angstroms and c = 4.4743284592733845 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.711473
         Iterations: 65
         Function evaluations: 141
Results for this minimization:
  a = 2.481888479515363, c = 4.1048090062386695, total energy = -17.71147308495076

Attempting to perform relaxation using initial lattice constant guess of a = [2.49086856] Angstroms and c = 4.677707025603993 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.711473
         Iterations: 67
         Function evaluations: 144
Results for this minimization:
  a = 2.481888504616692, c = 4.104809002410137, total energy = -17.711473084950754

Attempting to perform relaxation using initial lattice constant guess of a = [2.49086856] Angstroms and c = 4.8810855919346015 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.711473
         Iterations: 81
         Function evaluations: 167
Results for this minimization:
  a = 2.4818884948634983, c = 4.104808996187105, total energy = -17.711473084950757

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

 Final lattice Constants:
   a = 2.4818884922572 Angstroms, c = 4.104808873799607 Angstroms, c/a = 1.653905

 Total energy: -17.711473084950775 eV

 Cohesive energy: -4.427868271237694 eV/atom

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