Element = Lattice = Model = Element: Fe
Lattice: hcp
Model: EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005
Computed model cutoff of 5.298939992114915 Angstroms
Computed isolated atomic energy of 0.0 eV for species Fe

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

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 "kim_model.compute" failed.

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 "kim_model.compute" failed.

Continuing...


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: -15.585508
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.5841414652764816, total energy = -15.585507506404934

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: -15.585508
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.5841414206661293, total energy = -15.585507506404891

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: -15.585508
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 2.584141409955919, total energy = -15.585507506404928

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: -15.585508
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.5841414213180554, total energy = -15.585507506404848

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: -15.585508
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.584141422901303, total energy = -15.585507506404884

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: -15.585508
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.584141415089835, total energy = -15.585507506404888

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: -15.585508
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.584141472307965, total energy = -15.585507506404854

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: -15.585508
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.5841414481401443, total energy = -15.585507506404895

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: -15.585508
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.58414142539259, total energy = -15.585507506404923

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: -15.585508
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.584141468792222, total energy = -15.585507506404875

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: -15.585508
         Iterations: 34
         Function evaluations: 76
Results for this minimization:
  a = 2.5841414817608888, total energy = -15.58550750640489

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: -15.585508
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.584141445718705, total energy = -15.585507506404893

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: -15.585508
         Iterations: 35
         Function evaluations: 79
Results for this minimization:
  a = 2.584141450934112, total energy = -15.585507506404891

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: -15.585508
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.584141455590724, total energy = -15.585507506404877

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: -15.585508
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.5841414703056205, total energy = -15.585507506404882

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: -15.585508
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.5841414206661275, total energy = -15.585507506404909

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: -15.585508
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.584141432587056, total energy = -15.585507506404912

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: -15.585508
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.584141409955919, total energy = -15.585507506404914

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: -15.585508
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.584141417220231, total energy = -15.58550750640491

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: -15.585508
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 2.584141421876846, total energy = -15.585507506404925

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: -15.585508
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.5841414920985706, total energy = -15.585507506404845

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: -15.585508
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 2.5841414141934336, total energy = -15.585507506404888

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: -15.585508
         Iterations: 41
         Function evaluations: 89
Results for this minimization:
  a = 2.584141467115842, total energy = -15.585507506404927

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))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.625 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 4.75 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 = 4.75 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 4.875 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 = 4.875 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 5.0 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 = 5.0 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 5.125 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 = 5.125 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 5.25 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 = 5.25 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


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: -15.585508
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.584141493400968, total energy = -15.585507506404795

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.58414147] Angstroms and c = 3.3759082736508983 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.587249
         Iterations: 68
         Function evaluations: 150
Results for this minimization:
  a = 2.6054465923811425, c = 4.167550237363858, total energy = -15.5872492617435

Attempting to perform relaxation using initial lattice constant guess of a = [2.58414147] Angstroms and c = 3.5869025407540795 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.587249
         Iterations: 65
         Function evaluations: 147
Results for this minimization:
  a = 2.605446432645852, c = 4.167550542244878, total energy = -15.587249261743453

Attempting to perform relaxation using initial lattice constant guess of a = [2.58414147] Angstroms and c = 3.797896807857261 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.587249
         Iterations: 67
         Function evaluations: 147
Results for this minimization:
  a = 2.605446431067242, c = 4.167550473643021, total energy = -15.587249261743485

Attempting to perform relaxation using initial lattice constant guess of a = [2.58414147] Angstroms and c = 4.008891074960442 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.587249
         Iterations: 63
         Function evaluations: 139
Results for this minimization:
  a = 2.6054464362144953, c = 4.167550549119237, total energy = -15.587249261743471

Attempting to perform relaxation using initial lattice constant guess of a = [2.58414147] Angstroms and c = 4.219885342063623 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.587249
         Iterations: 65
         Function evaluations: 147
Results for this minimization:
  a = 2.6054464318506705, c = 4.167550653819861, total energy = -15.587249261743434

Attempting to perform relaxation using initial lattice constant guess of a = [2.58414147] Angstroms and c = 4.430879609166805 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.587249
         Iterations: 62
         Function evaluations: 146
Results for this minimization:
  a = 2.605446521788916, c = 4.167550283593245, total energy = -15.587249261743525

Attempting to perform relaxation using initial lattice constant guess of a = [2.58414147] Angstroms and c = 4.641873876269986 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.587249
         Iterations: 69
         Function evaluations: 150
Results for this minimization:
  a = 2.6054464594775686, c = 4.167550342440139, total energy = -15.587249261743398

Attempting to perform relaxation using initial lattice constant guess of a = [2.58414147] Angstroms and c = 4.852868143373167 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.587249
         Iterations: 70
         Function evaluations: 150
Results for this minimization:
  a = 2.60544642489718, c = 4.16755055837903, total energy = -15.587249261743443

Attempting to perform relaxation using initial lattice constant guess of a = [2.58414147] Angstroms and c = 5.063862410476348 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.587249
         Iterations: 75
         Function evaluations: 161
Results for this minimization:
  a = 2.605446550708158, c = 4.167550362108987, total energy = -15.587249261743466

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

 Final lattice Constants:
   a = 2.605446521788916 Angstroms, c = 4.167550283593245 Angstroms, c/a = 1.599553

 Total energy: -15.587249261743525 eV

 Cohesive energy: -3.896812315435881 eV/atom

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