Element = Lattice = Model = Element: Fe
Lattice: hcp
Model: Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000
Computed model cutoff of 6.5999735532328785 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))

Optimization terminated successfully.
         Current function value: -7.476362
         Iterations: 39
         Function evaluations: 80
Results for this minimization:
  a = 2.5164748564362562, total energy = -7.476362196357474

Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -7.476362
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.5164748576004055, total energy = -7.476362196357467

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: -7.476362
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.51647484395653, total energy = -7.476362196357454

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: -7.476362
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.516474850138189, total energy = -7.476362196357466

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: -7.476362
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.5164748460054422, total energy = -7.476362196357459

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: -7.476362
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.516474860999735, total energy = -7.476362196357464

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: -7.476362
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.516474856995047, total energy = -7.476362196357465

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: -7.476362
         Iterations: 35
         Function evaluations: 72
Results for this minimization:
  a = 2.5164748658426106, total energy = -7.476362196357463

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: -7.476362
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.5164748668670667, total energy = -7.476362196357458

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: -7.476362
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.5164748646435333, total energy = -7.476362196357475

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: -7.476362
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.5164748576004063, total energy = -7.476362196357468

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: -7.476362
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 2.516474848985672, total energy = -7.476362196357471

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: -7.476362
         Iterations: 32
         Function evaluations: 71
Results for this minimization:
  a = 2.5164748428505845, total energy = -7.476362196357463

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: -7.476362
         Iterations: 33
         Function evaluations: 68
Results for this minimization:
  a = 2.5164748602546747, total energy = -7.476362196357467

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: -7.476362
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.5164748489856716, total energy = -7.47636219635747

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: -7.476362
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 2.5164748626295474, total energy = -7.476362196357464

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: -7.476362
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.5164748574607056, total energy = -7.4763621963574645

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: -7.476362
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.516474865769851, total energy = -7.476362196357462

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: -7.476362
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 2.516474861151073, total energy = -7.476362196357464

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: -7.476362
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.516474857443244, total energy = -7.476362196357469

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: -7.476362
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 2.5164748569950453, total energy = -7.4763621963574645

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: -7.476362
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.516474865563212, total energy = -7.476362196357458

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: -7.476362
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.5164748562383465, total energy = -7.476362196357465

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: -7.476362
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.5164748504525014, total energy = -7.476362196357462

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: -7.476362
         Iterations: 37
         Function evaluations: 76
Results for this minimization:
  a = 2.516474862396716, total energy = -7.476362196357457

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: -7.476362
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.516474869474771, total energy = -7.476362196357464

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: -7.476362
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.5164748646435298, total energy = -7.476362196357469

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: -7.476362
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 2.5164748586248606, total energy = -7.476362196357469

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: -7.476362
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.516474853828545, total energy = -7.476362196357464

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: -7.476362
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 2.5164748516399404, total energy = -7.476362196357464

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: -7.476362
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.5164748560637253, total energy = -7.476362196357471

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: -7.476362
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.516474865842607, total energy = -7.476362196357467

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: -7.476362
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.5164748428505845, total energy = -7.476362196357461

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: -7.476362
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 2.5164748597016966, total energy = -7.4763621963574645

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: -7.476362
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.516474873945114, total energy = -7.4763621963574565

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: -7.476362
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 2.5164748588111276, total energy = -7.476362196357468

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: -7.476362
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.516474848985668, total energy = -7.476362196357465

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: -7.476362
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.5164748682873324, total energy = -7.4763621963574645

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: -7.476362
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.516474859416479, total energy = -7.476362196357468

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: -7.476362
         Iterations: 41
         Function evaluations: 89
Results for this minimization:
  a = 2.516474868194199, total energy = -7.476362196357462

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: -7.476362
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.5164748460054316, total energy = -7.476362196357465

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: -7.476362
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 2.5164748644921886, total energy = -7.476362196357462

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: -7.476362
         Iterations: 40
         Function evaluations: 83
Results for this minimization:
  a = 2.5164748563838657, total energy = -7.476362196357465

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: -7.476362
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 2.5164748619965365, total energy = -7.4763621963574645

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: -7.476362
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 2.5164748476818133, total energy = -7.476362196357461

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: -7.476362
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.516474869032381, total energy = -7.476362196357459

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.51647486] Angstroms and c = 3.2875089967552116 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -7.476363
         Iterations: 74
         Function evaluations: 155
Results for this minimization:
  a = 2.5166321464596306, c = 4.108856640814591, total energy = -7.476363372477559

Attempting to perform relaxation using initial lattice constant guess of a = [2.51647486] Angstroms and c = 3.4929783090524125 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -7.476363
         Iterations: 69
         Function evaluations: 146
Results for this minimization:
  a = 2.516632139967454, c = 4.108856661999063, total energy = -7.476363372477558

Attempting to perform relaxation using initial lattice constant guess of a = [2.51647486] Angstroms and c = 3.6984476213496134 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -7.476363
         Iterations: 70
         Function evaluations: 145
Results for this minimization:
  a = 2.5166321326935233, c = 4.108856659303088, total energy = -7.476363372477563

Attempting to perform relaxation using initial lattice constant guess of a = [2.51647486] Angstroms and c = 3.9039169336468142 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -7.476363
         Iterations: 69
         Function evaluations: 148
Results for this minimization:
  a = 2.5166321386487254, c = 4.108856674448738, total energy = -7.4763633724775564

Attempting to perform relaxation using initial lattice constant guess of a = [2.51647486] Angstroms and c = 4.109386245944015 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -7.476363
         Iterations: 71
         Function evaluations: 149
Results for this minimization:
  a = 2.5166321493642387, c = 4.108856637383104, total energy = -7.476363372477557

Attempting to perform relaxation using initial lattice constant guess of a = [2.51647486] Angstroms and c = 4.3148555582412165 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -7.476363
         Iterations: 65
         Function evaluations: 141
Results for this minimization:
  a = 2.5166321478436684, c = 4.10885665660738, total energy = -7.476363372477558

Attempting to perform relaxation using initial lattice constant guess of a = [2.51647486] Angstroms and c = 4.520324870538417 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -7.476363
         Iterations: 70
         Function evaluations: 146
Results for this minimization:
  a = 2.5166321353713355, c = 4.108856659509395, total energy = -7.476363372477554

Attempting to perform relaxation using initial lattice constant guess of a = [2.51647486] Angstroms and c = 4.725794182835617 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -7.476363
         Iterations: 73
         Function evaluations: 153
Results for this minimization:
  a = 2.5166321414344464, c = 4.108856644219518, total energy = -7.476363372477559

Attempting to perform relaxation using initial lattice constant guess of a = [2.51647486] Angstroms and c = 4.931263495132819 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -7.476363
         Iterations: 77
         Function evaluations: 160
Results for this minimization:
  a = 2.5166321239101475, c = 4.108856672280254, total energy = -7.47636337247755

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

 Final lattice Constants:
   a = 2.5166321326935233 Angstroms, c = 4.108856659303088 Angstroms, c/a = 1.632681

 Total energy: -7.476363372477563 eV

 Cohesive energy: -1.8690908431193907 eV/atom

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