Element = Lattice = Model = Element: Cr
Lattice: hcp
Model: EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000
Computed model cutoff of 5.102297920510192 Angstroms
Computed isolated atomic energy of 0.0 eV for species Cr

==============================================================================
==============================================================================
 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 "kim_model.compute" failed.

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 "kim_model.compute" failed.

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 "kim_model.compute" failed.

Continuing...


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: -16.651219
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.4986833634553522, total energy = -16.651219259167473

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: -16.651219
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 2.498683369159701, total energy = -16.65121925916748

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: -16.651219
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.4986833934672186, total energy = -16.65121925916749

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: -16.651219
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.498683399287984, total energy = -16.651219259167494

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: -16.651219
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.498683422803879, total energy = -16.651219259167494

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: -16.651219
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.498683398962022, total energy = -16.651219259167487

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: -16.651219
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.4986833957955255, total energy = -16.651219259167508

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: -16.651219
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 2.4986834226991057, total energy = -16.651219259167497

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: -16.651219
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 2.4986834160983555, total energy = -16.65121925916746

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: -16.651219
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.498683422803879, total energy = -16.651219259167487

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: -16.651219
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.498683397535934, total energy = -16.651219259167483

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: -16.651219
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.498683364992029, total energy = -16.65121925916745

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: -16.651219
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.498683396319392, total energy = -16.651219259167508

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: -16.651219
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.4986833691596972, total energy = -16.65121925916747

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: -16.651219
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.498683407829958, total energy = -16.651219259167476

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: -16.651219
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.498683392407837, total energy = -16.651219259167476

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: -16.651219
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.4986833693168586, total energy = -16.651219259167473

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: -16.651219
         Iterations: 37
         Function evaluations: 82
Results for this minimization:
  a = 2.4986833992879833, total energy = -16.651219259167494

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: -16.651219
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.4986833982169605, total energy = -16.651219259167487

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: -16.651219
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.498683400452137, total energy = -16.651219259167483

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: -16.651219
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.4986834021285143, total energy = -16.651219259167508

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: -16.651219
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.4986833997070774, total energy = -16.651219259167476

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: -16.651219
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.4986833836883315, total energy = -16.651219259167483

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: -16.651219
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.4986834037117642, total energy = -16.651219259167476

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: -16.651219
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.4986833992879838, total energy = -16.651219259167494

Attempting to perform relaxation using initial lattice constant guess of a = 4.5 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 = 4.5 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


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: -16.651219
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 2.4986833950650165, total energy = -16.651219259167473

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: -16.651219
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.4986834160983573, total energy = -16.651219259167476

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: -16.651219
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.498683392559174, total energy = -16.651219259167462

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: -16.651219
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 2.498683400452137, total energy = -16.651219259167483

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: -16.651219
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.498683407367201, total energy = -16.651219259167487

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.4986834] Angstroms and c = 3.264266319180683 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.655384
         Iterations: 72
         Function evaluations: 154
Results for this minimization:
  a = 2.4902240824049797, c = 4.141267141435372, total energy = -16.65538402294978

Attempting to perform relaxation using initial lattice constant guess of a = [2.4986834] Angstroms and c = 3.4682829641294757 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.655384
         Iterations: 72
         Function evaluations: 156
Results for this minimization:
  a = 2.490224088426836, c = 4.141267072110635, total energy = -16.655384022949754

Attempting to perform relaxation using initial lattice constant guess of a = [2.4986834] Angstroms and c = 3.6722996090782685 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.655384
         Iterations: 67
         Function evaluations: 149
Results for this minimization:
  a = 2.490224084055281, c = 4.141267072928782, total energy = -16.655384022949768

Attempting to perform relaxation using initial lattice constant guess of a = [2.4986834] Angstroms and c = 3.8763162540270613 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.655384
         Iterations: 67
         Function evaluations: 145
Results for this minimization:
  a = 2.49022409147322, c = 4.141267095237769, total energy = -16.65538402294976

Attempting to perform relaxation using initial lattice constant guess of a = [2.4986834] Angstroms and c = 4.080332898975854 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.655384
         Iterations: 64
         Function evaluations: 147
Results for this minimization:
  a = 2.4902240624735033, c = 4.141267092636678, total energy = -16.655384022949725

Attempting to perform relaxation using initial lattice constant guess of a = [2.4986834] Angstroms and c = 4.284349543924646 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.655384
         Iterations: 69
         Function evaluations: 146
Results for this minimization:
  a = 2.490224108966962, c = 4.141267174254766, total energy = -16.655384022949722

Attempting to perform relaxation using initial lattice constant guess of a = [2.4986834] Angstroms and c = 4.48836618887344 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.655384
         Iterations: 74
         Function evaluations: 160
Results for this minimization:
  a = 2.4902240817817027, c = 4.1412670883113245, total energy = -16.655384022949764

Attempting to perform relaxation using initial lattice constant guess of a = [2.4986834] Angstroms and c = 4.692382833822233 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.655384
         Iterations: 76
         Function evaluations: 163
Results for this minimization:
  a = 2.4902240765278263, c = 4.1412671290147856, total energy = -16.65538402294974

Attempting to perform relaxation using initial lattice constant guess of a = [2.4986834] Angstroms and c = 4.896399478771025 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.655384
         Iterations: 75
         Function evaluations: 160
Results for this minimization:
  a = 2.490224113984329, c = 4.1412670983552875, total energy = -16.655384022949743

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

 Final lattice Constants:
   a = 2.4902240824049797 Angstroms, c = 4.141267141435372 Angstroms, c/a = 1.663010

 Total energy: -16.65538402294978 eV

 Cohesive energy: -4.163846005737445 eV/atom

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