Element = Lattice = Model = Element: Fe
Lattice: hcp
Model: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Fe__MO_331285495617_002
Computed model cutoff of 6.6590499961749 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: -15.612196
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.5711502969265014, total energy = -15.612195618998038

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: -15.612196
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 2.571150281256996, total energy = -15.612195618998038

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: -15.612196
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.571150293108076, total energy = -15.612195618998015

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: -15.612196
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.5711503066122576, total energy = -15.61219561899805

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: -15.612196
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.5711502772755948, total energy = -15.612195618998028

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: -15.612196
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.5711503209196978, total energy = -15.612195618998017

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: -15.612196
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.5711503002792604, total energy = -15.612195618998019

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: -15.612196
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.5711502821650356, total energy = -15.612195618998031

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: -15.612196
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.5711502807214868, total energy = -15.612195618998035

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: -15.612196
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.5711502984166144, total energy = -15.612195618998046

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: -15.612196
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.5711502924677916, total energy = -15.61219561899801

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: -15.612196
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.571150298678548, total energy = -15.612195618998037

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: -15.612196
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.5711503077764064, total energy = -15.612195618998019

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: -15.612196
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.5711503153957893, total energy = -15.612195618998006

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: -15.612196
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.571150298416614, total energy = -15.612195618998047

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: -15.612196
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.5711503054248164, total energy = -15.612195618998012

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: -15.612196
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.571150306612252, total energy = -15.612195618998012

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: -15.612196
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.571150306612253, total energy = -15.612195618998019

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: -15.612196
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.5711503097205424, total energy = -15.612195618998015

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: -15.612196
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.5711503066122527, total energy = -15.612195618998012

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: -15.612196
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.5711502834921696, total energy = -15.612195618998003

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: -15.612196
         Iterations: 36
         Function evaluations: 74
Results for this minimization:
  a = 2.5711502843536422, total energy = -15.61219561899802

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: -15.612196
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.5711502835620195, total energy = -15.612195618998012

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: -15.612196
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.571150284263418, total energy = -15.612195618998022

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: -15.612196
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 2.5711502805352198, total energy = -15.612195618998019

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: -15.612196
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.571150306612255, total energy = -15.612195618998024

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: -15.612196
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.571150298416611, total energy = -15.612195618998049

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: -15.612196
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.571150293108076, total energy = -15.612195618998001

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: -15.612196
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.5711503057740575, total energy = -15.612195618998015

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: -15.612196
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.5711502963211372, total energy = -15.612195618998012

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: -15.612196
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.5711502987891444, total energy = -15.612195618998017

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: -15.612196
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.571150311082598, total energy = -15.612195618998031

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: -15.612196
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.5711502952035517, total energy = -15.612195618998019

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: -15.612196
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.57115026901592, total energy = -15.612195618998017

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: -15.612196
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.571150313317774, total energy = -15.61219561899803

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: -15.612196
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.571150302747267, total energy = -15.61219561899802

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: -15.612196
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.5711502984166104, total energy = -15.612195618998037

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: -15.612196
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.571150306612253, total energy = -15.612195618998024

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: -15.612196
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.5711502738296925, total energy = -15.612195618998015

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: -15.612196
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.571150277275591, total energy = -15.612195618998014

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: -15.612196
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 2.5711502999067224, total energy = -15.612195618998035

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: -15.612196
         Iterations: 41
         Function evaluations: 86
Results for this minimization:
  a = 2.5711502731428437, total energy = -15.61219561899802

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: -15.612196
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 2.5711503077764064, total energy = -15.612195618998019

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: -15.612196
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.5711503110826, total energy = -15.612195618998035

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: -15.612196
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.5711502814199703, total energy = -15.612195618997998

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: -15.612196
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.571150316111735, total energy = -15.612195618997996

Attempting to perform relaxation using initial lattice constant guess of a = 6.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -15.612196
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 2.5711502913676636, total energy = -15.612195618998026

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.57115031] Angstroms and c = 3.358936695040293 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.612668
         Iterations: 73
         Function evaluations: 157
Results for this minimization:
  a = 2.5745660618296986, c = 4.187412615283685, total energy = -15.612668156857213

Attempting to perform relaxation using initial lattice constant guess of a = [2.57115031] Angstroms and c = 3.568870238480311 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.612668
         Iterations: 70
         Function evaluations: 150
Results for this minimization:
  a = 2.574566083555106, c = 4.1874126498187465, total energy = -15.612668156857241

Attempting to perform relaxation using initial lattice constant guess of a = [2.57115031] Angstroms and c = 3.7788037819203293 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.612668
         Iterations: 69
         Function evaluations: 146
Results for this minimization:
  a = 2.5745660676084583, c = 4.187412680246224, total energy = -15.612668156857227

Attempting to perform relaxation using initial lattice constant guess of a = [2.57115031] Angstroms and c = 3.9887373253603475 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.612668
         Iterations: 71
         Function evaluations: 148
Results for this minimization:
  a = 2.574566084107211, c = 4.187412606010261, total energy = -15.612668156857254

Attempting to perform relaxation using initial lattice constant guess of a = [2.57115031] Angstroms and c = 4.198670868800366 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.612668
         Iterations: 73
         Function evaluations: 148
Results for this minimization:
  a = 2.574566053281158, c = 4.187412648434736, total energy = -15.61266815685721

Attempting to perform relaxation using initial lattice constant guess of a = [2.57115031] Angstroms and c = 4.4086044122403845 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.612668
         Iterations: 72
         Function evaluations: 149
Results for this minimization:
  a = 2.5745661037574314, c = 4.1874126592681975, total energy = -15.612668156857234

Attempting to perform relaxation using initial lattice constant guess of a = [2.57115031] Angstroms and c = 4.618537955680402 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.612668
         Iterations: 74
         Function evaluations: 158
Results for this minimization:
  a = 2.574566101218816, c = 4.187412637566714, total energy = -15.612668156857229

Attempting to perform relaxation using initial lattice constant guess of a = [2.57115031] Angstroms and c = 4.82847149912042 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.612668
         Iterations: 68
         Function evaluations: 146
Results for this minimization:
  a = 2.574566099257213, c = 4.187412653187275, total energy = -15.612668156857234

Attempting to perform relaxation using initial lattice constant guess of a = [2.57115031] Angstroms and c = 5.038405042560439 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.612668
         Iterations: 69
         Function evaluations: 148
Results for this minimization:
  a = 2.574566074102665, c = 4.18741265044426, total energy = -15.612668156857213

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

 Final lattice Constants:
   a = 2.574566084107211 Angstroms, c = 4.187412606010261 Angstroms, c/a = 1.626454

 Total energy: -15.612668156857254 eV

 Cohesive energy: -3.9031670392143134 eV/atom

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