Element = Lattice = Model = Element: Mn
Lattice: hcp
Model: EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003
Computed model cutoff of 6.9994726877659765 Angstroms
Computed isolated atomic energy of 0.0 eV for species Mn

==============================================================================
==============================================================================
 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: -35.976764
         Iterations: 38
         Function evaluations: 78
Results for this minimization:
  a = 2.4671723857522045, total energy = -35.976764275138905

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: -35.976764
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.4671723686158655, total energy = -35.97676427513895

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: -35.976764
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.467172379605472, total energy = -35.97676427513891

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: -35.976764
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.4671723816311033, total energy = -35.976764275138855

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: -35.976764
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.4671723775565653, total energy = -35.97676427513888

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: -35.976764
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.4671723702922477, total energy = -35.976764275138905

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: -35.976764
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.467172378778923, total energy = -35.976764275138905

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: -35.976764
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.4671723814681172, total energy = -35.97676427513892

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: -35.976764
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 2.4671723857522028, total energy = -35.976764275138905

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: -35.976764
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.467172383429716, total energy = -35.976764275138954

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: -35.976764
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.467172388732434, total energy = -35.976764275138876

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: -35.976764
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.467172359628603, total energy = -35.976764275138926

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: -35.976764
         Iterations: 32
         Function evaluations: 70
Results for this minimization:
  a = 2.4671723577193916, total energy = -35.97676427513886

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: -35.976764
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.4671723814681172, total energy = -35.97676427513892

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: -35.976764
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.467172386369202, total energy = -35.97676427513891

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: -35.976764
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.4671723930165164, total energy = -35.97676427513888

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: -35.976764
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.467172357439994, total energy = -35.976764275138876

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: -35.976764
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.4671723833307624, total energy = -35.97676427513891

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: -3.285082
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 3.6261553138494507, total energy = -3.2850821955922456

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: -3.285082
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 3.626155326829758, total energy = -3.2850821955922433

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: -3.285082
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 3.6261553224176177, total energy = -3.2850821955922442

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: -3.285082
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 3.6261553090414953, total energy = -3.285082195592245

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: -3.285082
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.626155313279014, total energy = -3.285082195592243

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: -3.285082
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 3.6261553198448366, total energy = -3.2850821955922433

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: -10.260916
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 4.812976115942005, total energy = -10.26091605473388

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: -10.260916
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 4.812976108852306, total energy = -10.260916054733872

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: -10.260916
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 4.812976122088731, total energy = -10.26091605473388

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: -10.260916
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 4.812976119341329, total energy = -10.260916054733881

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: -10.260916
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 4.812976120464736, total energy = -10.260916054733883

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: -10.260916
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 4.812976126233115, total energy = -10.26091605473388

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: -10.260916
         Iterations: 33
         Function evaluations: 68
Results for this minimization:
  a = 4.812976128607989, total energy = -10.260916054733883

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: -10.260916
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 4.812976129702292, total energy = -10.260916054733883

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: -10.260916
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 4.812976125627756, total energy = -10.26091605473388

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: -10.260916
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 4.812976128840819, total energy = -10.260916054733881

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: -10.260916
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 4.812976128305307, total energy = -10.26091605473388

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: -10.260916
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 4.812976113334299, total energy = -10.26091605473388

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: -10.260916
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 4.812976125499698, total energy = -10.260916054733883

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: -10.260916
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 4.812976132736367, total energy = -10.26091605473388

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: -10.260916
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 4.81297612953931, total energy = -10.26091605473388

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: -10.260916
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 4.812976131538742, total energy = -10.260916054733881

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: -10.260916
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 4.812976118177172, total energy = -10.260916054733881

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: -10.260916
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 4.812976131401955, total energy = -10.26091605473388

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: -10.260916
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 4.812976117245853, total energy = -10.26091605473388

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: -10.260916
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 4.812976124463602, total energy = -10.260916054733881

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: -10.260916
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 4.812976140901444, total energy = -10.260916054733878

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: -10.260916
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 4.812976127321595, total energy = -10.260916054733881

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: 0.000000
         Iterations: 33
         Function evaluations: 97
Results for this minimization:
  a = 7.0875, total energy = 0.0

Attempting to perform relaxation using initial lattice constant guess of a = 6.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: 0.000000
         Iterations: 33
         Function evaluations: 97
Results for this minimization:
  a = 7.21875, total energy = 0.0

Attempting to perform relaxation using initial lattice constant guess of a = 7.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -10.260916
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 4.812976124882697, total energy = -10.260916054733878

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.46717238] Angstroms and c = 3.2231005050074755 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -35.991177
         Iterations: 76
         Function evaluations: 164
Results for this minimization:
  a = 2.448729173201512, c = 4.087963360273635, total energy = -35.991177475482736

Attempting to perform relaxation using initial lattice constant guess of a = [2.46717238] Angstroms and c = 3.4245442865704425 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -35.991177
         Iterations: 69
         Function evaluations: 149
Results for this minimization:
  a = 2.4487291211228603, c = 4.087963440030798, total energy = -35.99117747548276

Attempting to perform relaxation using initial lattice constant guess of a = [2.46717238] Angstroms and c = 3.6259880681334096 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -35.991177
         Iterations: 66
         Function evaluations: 141
Results for this minimization:
  a = 2.4487291286711197, c = 4.087963485998535, total energy = -35.99117747548279

Attempting to perform relaxation using initial lattice constant guess of a = [2.46717238] Angstroms and c = 3.8274318496963766 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -35.991177
         Iterations: 69
         Function evaluations: 147
Results for this minimization:
  a = 2.448729149272719, c = 4.087963490332859, total energy = -35.99117747548277

Attempting to perform relaxation using initial lattice constant guess of a = [2.46717238] Angstroms and c = 4.028875631259344 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -35.991177
         Iterations: 68
         Function evaluations: 150
Results for this minimization:
  a = 2.4487291381337304, c = 4.087963476260747, total energy = -35.991177475482814

Attempting to perform relaxation using initial lattice constant guess of a = [2.46717238] Angstroms and c = 4.230319412822311 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -35.991177
         Iterations: 73
         Function evaluations: 157
Results for this minimization:
  a = 2.448729132204352, c = 4.087963529943972, total energy = -35.991177475482814

Attempting to perform relaxation using initial lattice constant guess of a = [2.46717238] Angstroms and c = 4.431763194385278 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -35.991177
         Iterations: 69
         Function evaluations: 143
Results for this minimization:
  a = 2.4487291169505623, c = 4.087963515472967, total energy = -35.9911774754828

Attempting to perform relaxation using initial lattice constant guess of a = [2.46717238] Angstroms and c = 4.633206975948244 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -35.991177
         Iterations: 77
         Function evaluations: 160
Results for this minimization:
  a = 2.4487291321241296, c = 4.087963465784824, total energy = -35.99117747548281

Attempting to perform relaxation using initial lattice constant guess of a = [2.46717238] Angstroms and c = 4.834650757511212 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -35.991177
         Iterations: 79
         Function evaluations: 161
Results for this minimization:
  a = 2.4487291508976394, c = 4.087963411128021, total energy = -35.9911774754828

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

 Final lattice Constants:
   a = 2.4487291381337304 Angstroms, c = 4.087963476260747 Angstroms, c/a = 1.669422

 Total energy: -35.991177475482814 eV

 Cohesive energy: -8.997794368870704 eV/atom

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