Element = Lattice = Model = Element: Fe
Lattice: hcp
Model: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_001
Computed model cutoff of 5.000000004544876 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: -16.798653
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.561157810688023, total energy = -16.798653071284562

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: -16.798653
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.561157809849828, total energy = -16.798653071284566

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: -16.798653
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.561157807474956, total energy = -16.79865307128456

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: -16.798653
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.561157811060553, total energy = -16.79865307128456

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: -16.798653
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.5611578106880213, total energy = -16.79865307128456

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: -16.798653
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.561157806636768, total energy = -16.798653071284562

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: -16.798653
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.561157803237439, total energy = -16.798653071284555

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: -16.798653
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.5611578207463026, total energy = -16.79865307128455

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: -16.798653
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.5611578077077892, total energy = -16.798653071284562

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: -16.798653
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.561157797276974, total energy = -16.79865307128455

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: -16.798653
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.5611578106880186, total energy = -16.79865307128456

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: -16.798653
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.5611578046344214, total energy = -16.79865307128456

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: -16.798653
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 2.561157808173448, total energy = -16.798653071284555

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: -16.798653
         Iterations: 32
         Function evaluations: 70
Results for this minimization:
  a = 2.5611578008742075, total energy = -16.798653071284555

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: -16.798653
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.561157799279317, total energy = -16.79865307128455

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: -16.798653
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.5611578132025885, total energy = -16.798653071284555

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: -16.798653
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.5611578028649085, total energy = -16.79865307128456

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: -16.798653
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.561157811433077, total energy = -16.79865307128456

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: -16.798653
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.5611577987670895, total energy = -16.79865307128455

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: -16.798653
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.5611578115262086, total energy = -16.798653071284562

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: -16.798653
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.561157812364399, total energy = -16.798653071284555

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: -16.798653
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.5611578171054106, total energy = -16.79865307128455

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: -16.798653
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.5611578123643994, total energy = -16.79865307128456

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: -16.798653
         Iterations: 36
         Function evaluations: 74
Results for this minimization:
  a = 2.561157809192078, total energy = -16.79865307128456

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: -16.798653
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 2.561157819628715, total energy = -16.798653071284562

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: -16.798653
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 2.561157809011639, total energy = -16.79865307128455

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: -16.798653
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.561157822608944, total energy = -16.798653071284555

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: -16.798653
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.561157818272477, total energy = -16.798653071284555

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: -16.798653
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 2.5611578148789658, total energy = -16.79865307128456

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: -16.798653
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.5611578055424595, total energy = -16.79865307128456

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: -16.798653
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.5611578249838214, total energy = -16.79865307128455

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: -16.798653
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.5611578157171575, total energy = -16.798653071284555

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: -16.798653
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 2.561157811433077, total energy = -16.798653071284562

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: -16.798653
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.561157823516982, total energy = -16.79865307128455

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.56115781] Angstroms and c = 3.3458825519339648 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.800146
         Iterations: 69
         Function evaluations: 150
Results for this minimization:
  a = 2.569429398273029, c = 4.155364524850766, total energy = -16.80014561244427

Attempting to perform relaxation using initial lattice constant guess of a = [2.56115781] Angstroms and c = 3.555000211429838 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.800146
         Iterations: 73
         Function evaluations: 160
Results for this minimization:
  a = 2.5694293763174327, c = 4.155364528594873, total energy = -16.800145612444265

Attempting to perform relaxation using initial lattice constant guess of a = [2.56115781] Angstroms and c = 3.764117870925711 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.800146
         Iterations: 70
         Function evaluations: 147
Results for this minimization:
  a = 2.5694293761066325, c = 4.155364586412256, total energy = -16.80014561244427

Attempting to perform relaxation using initial lattice constant guess of a = [2.56115781] Angstroms and c = 3.973235530421584 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.800146
         Iterations: 68
         Function evaluations: 144
Results for this minimization:
  a = 2.5694293946832323, c = 4.155364513430795, total energy = -16.80014561244427

Attempting to perform relaxation using initial lattice constant guess of a = [2.56115781] Angstroms and c = 4.182353189917457 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.800146
         Iterations: 70
         Function evaluations: 149
Results for this minimization:
  a = 2.5694294066596695, c = 4.1553644961533305, total energy = -16.800145612444265

Attempting to perform relaxation using initial lattice constant guess of a = [2.56115781] Angstroms and c = 4.39147084941333 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.800146
         Iterations: 75
         Function evaluations: 158
Results for this minimization:
  a = 2.569429381075994, c = 4.15536453146451, total energy = -16.800145612444265

Attempting to perform relaxation using initial lattice constant guess of a = [2.56115781] Angstroms and c = 4.600588508909203 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.800146
         Iterations: 70
         Function evaluations: 148
Results for this minimization:
  a = 2.5694294082419056, c = 4.155364514334535, total energy = -16.800145612444265

Attempting to perform relaxation using initial lattice constant guess of a = [2.56115781] Angstroms and c = 4.809706168405076 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.800146
         Iterations: 77
         Function evaluations: 164
Results for this minimization:
  a = 2.5694294168785614, c = 4.155364453755423, total energy = -16.800145612444265

Attempting to perform relaxation using initial lattice constant guess of a = [2.56115781] Angstroms and c = 5.018823827900949 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.800146
         Iterations: 75
         Function evaluations: 161
Results for this minimization:
  a = 2.5694293892393274, c = 4.155364512755591, total energy = -16.800145612444275

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

 Final lattice Constants:
   a = 2.5694293892393274 Angstroms, c = 4.155364512755591 Angstroms, c/a = 1.617232

 Total energy: -16.800145612444275 eV

 Cohesive energy: -4.200036403111069 eV/atom

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