Element = Lattice = Model = Element: H
Lattice: hcp
Model: EAM_Dynamo_Wen_2021_FeH__MO_634187028437_000
Computed model cutoff of 3.8006176137924244 Angstroms
Computed isolated atomic energy of -0.004381567215910674 eV for species H

==============================================================================
==============================================================================
 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: -9.173047
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 1.757743319729343, total energy = -9.17304670346899

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: -9.173047
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 1.7577433120459331, total energy = -9.17304670346898

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: -9.173047
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 1.7577433224767454, total energy = -9.173046703468975

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: -9.173047
         Iterations: 34
         Function evaluations: 70
Results for this minimization:
  a = 1.7577433252765333, total energy = -9.173046703468964

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: -9.173047
         Iterations: 31
         Function evaluations: 64
Results for this minimization:
  a = 1.7577433093450965, total energy = -9.17304670346898

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: -9.173047
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 1.7577433206606656, total energy = -9.173046703468971

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: -9.173047
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 1.757743318378925, total energy = -9.173046703468987

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: -9.173047
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 1.7577433228492731, total energy = -9.173046703468964

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: 0.000000
         Iterations: 38
         Function evaluations: 109
Results for this minimization:
  a = 3.9375, total energy = 0.0

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: 0.000000
         Iterations: 38
         Function evaluations: 109
Results for this minimization:
  a = 4.1562499999999964, total energy = 0.0

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: 0.000000
         Iterations: 37
         Function evaluations: 106
Results for this minimization:
  a = 3.875, total energy = 0.0

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: 0.000000
         Iterations: 37
         Function evaluations: 106
Results for this minimization:
  a = 4.068750000000003, total energy = 0.0

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: 0.000000
         Iterations: 37
         Function evaluations: 106
Results for this minimization:
  a = 4.262500000000006, total energy = 0.0

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: 0.000000
         Iterations: 36
         Function evaluations: 104
Results for this minimization:
  a = 3.8812500000000005, total energy = 0.0

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: 0.000000
         Iterations: 36
         Function evaluations: 104
Results for this minimization:
  a = 4.0500000000000025, total energy = 0.0

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: 0.000000
         Iterations: 35
         Function evaluations: 101
Results for this minimization:
  a = 3.90625, total energy = 0.0

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: 0.000000
         Iterations: 35
         Function evaluations: 101
Results for this minimization:
  a = 4.062500000000002, total energy = 0.0

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: 0.000000
         Iterations: 34
         Function evaluations: 99
Results for this minimization:
  a = 3.8812500000000014, total energy = 0.0

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: 0.000000
         Iterations: 33
         Function evaluations: 96
Results for this minimization:
  a = 3.8500000000000005, total energy = 0.0

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: 0.000000
         Iterations: 32
         Function evaluations: 94
Results for this minimization:
  a = 3.8062500000000004, total energy = 0.0

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: 0.000000
         Iterations: 32
         Function evaluations: 94
Results for this minimization:
  a = 3.9375, total energy = 0.0

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: 0.000000
         Iterations: 32
         Function evaluations: 95
Results for this minimization:
  a = 3.875, total energy = 0.0

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


Attempting to perform relaxation using initial lattice constant guess of a = [1.75774332] Angstroms and c = 2.296306257132095 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.174378
         Iterations: 74
         Function evaluations: 157
Results for this minimization:
  a = 1.7523178334297367, c = 2.8872908167599274, total energy = -9.174377852713421

Attempting to perform relaxation using initial lattice constant guess of a = [1.75774332] Angstroms and c = 2.439825398202851 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.174378
         Iterations: 70
         Function evaluations: 147
Results for this minimization:
  a = 1.7523178456016197, c = 2.8872908116564364, total energy = -9.174377852713429

Attempting to perform relaxation using initial lattice constant guess of a = [1.75774332] Angstroms and c = 2.583344539273607 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.174378
         Iterations: 69
         Function evaluations: 143
Results for this minimization:
  a = 1.7523178588802297, c = 2.887290785851909, total energy = -9.174377852713423

Attempting to perform relaxation using initial lattice constant guess of a = [1.75774332] Angstroms and c = 2.726863680344363 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.174378
         Iterations: 78
         Function evaluations: 157
Results for this minimization:
  a = 1.7523178264991333, c = 2.887290862961375, total energy = -9.17437785271342

Attempting to perform relaxation using initial lattice constant guess of a = [1.75774332] Angstroms and c = 2.870382821415119 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.174378
         Iterations: 69
         Function evaluations: 142
Results for this minimization:
  a = 1.752317843394933, c = 2.8872908027836237, total energy = -9.17437785271343

Attempting to perform relaxation using initial lattice constant guess of a = [1.75774332] Angstroms and c = 3.0139019624858747 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.174378
         Iterations: 74
         Function evaluations: 156
Results for this minimization:
  a = 1.7523178385977676, c = 2.8872908252432596, total energy = -9.174377852713429

Attempting to perform relaxation using initial lattice constant guess of a = [1.75774332] Angstroms and c = 3.1574211035566306 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.174378
         Iterations: 69
         Function evaluations: 151
Results for this minimization:
  a = 1.7523178381814892, c = 2.8872908403423416, total energy = -9.174377852713436

Attempting to perform relaxation using initial lattice constant guess of a = [1.75774332] Angstroms and c = 3.3009402446273866 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.174378
         Iterations: 70
         Function evaluations: 149
Results for this minimization:
  a = 1.7523178352668198, c = 2.887290831438399, total energy = -9.17437785271343

Attempting to perform relaxation using initial lattice constant guess of a = [1.75774332] Angstroms and c = 3.4444593856981425 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.174378
         Iterations: 78
         Function evaluations: 160
Results for this minimization:
  a = 1.7523178301871307, c = 2.8872908259411547, total energy = -9.174377852713427

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

 Final lattice Constants:
   a = 1.7523178381814892 Angstroms, c = 2.8872908403423416 Angstroms, c/a = 1.647698

 Total energy: -9.174377852713436 eV

 Cohesive energy: -2.293594463178359 eV/atom

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