Element = Lattice = Model = Element: Mo
Lattice: hcp
Model: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Mo__MO_228581001644_004
Computed model cutoff of 6.488040004074605 Angstroms
Computed isolated atomic energy of 0.0 eV for species Mo

==============================================================================
==============================================================================
 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: -25.843191
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.8086402893997757, total energy = -25.84319098933095

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: -25.843191
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.8086402744054793, total energy = -25.843190989331

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: -25.843191
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.80864030867815, total energy = -25.843190989330992

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: -25.843191
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.8086402719840464, total energy = -25.843190989330935

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: -25.843191
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.8086402721703085, total energy = -25.843190989330967

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: -25.843191
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.8086402903310974, total energy = -25.843190989330978

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: -25.843191
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.80864030122757, total energy = -25.843190989330957

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: -25.843191
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.8086403015768155, total energy = -25.843190989330967

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: -25.843191
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.8086402893066422, total energy = -25.84319098933094

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: -25.843191
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.8086402646731594, total energy = -25.843190989330935

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: -25.843191
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.80864027440548, total energy = -25.843190989330967

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: -25.843191
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.8086402815766625, total energy = -25.843190989330992

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: -25.843191
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.8086402974440716, total energy = -25.843190989330967

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: -25.843191
         Iterations: 32
         Function evaluations: 71
Results for this minimization:
  a = 2.8086402992717923, total energy = -25.84319098933096

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: -25.843191
         Iterations: 32
         Function evaluations: 67
Results for this minimization:
  a = 2.808640302717686, total energy = -25.84319098933094

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: -25.843191
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.8086403042369046, total energy = -25.84319098933094

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: -25.843191
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.8086402744054784, total energy = -25.843190989330974

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: -25.843191
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.8086403012275696, total energy = -25.843190989330935

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: -25.843191
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.8086403036490077, total energy = -25.84319098933095

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: -25.843191
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.8086403101333413, total energy = -25.84319098933092

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: -25.843191
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.8086403012275682, total energy = -25.84319098933096

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: -25.843191
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.8086402633693064, total energy = -25.843190989330928

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: -25.843191
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.8086403019260615, total energy = -25.843190989330957

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: -25.843191
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.808640299458054, total energy = -25.84319098933093

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: -25.843191
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.8086403012275687, total energy = -25.84319098933095

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: -25.843191
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.808640285301954, total energy = -25.84319098933094

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: -25.843191
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.808640264673156, total energy = -25.843190989330907

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: -25.843191
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.8086402967455797, total energy = -25.84319098933097

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: -25.843191
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.8086402744054757, total energy = -25.843190989330957

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: -25.843191
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.8086402875516785, total energy = -25.84319098933096

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: -25.843191
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.8086402815766642, total energy = -25.843190989330964

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: -25.843191
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.808640301114062, total energy = -25.843190989330935

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: -25.843191
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.8086403012275696, total energy = -25.843190989330942

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: -25.843191
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.808640290983016, total energy = -25.84319098933098

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: -25.843191
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.8086402990273185, total energy = -25.84319098933096

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: -25.843191
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.8086403111694396, total energy = -25.843190989330928

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: -25.843191
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.8086403027176825, total energy = -25.84319098933094

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: -25.843191
         Iterations: 38
         Function evaluations: 78
Results for this minimization:
  a = 2.808640299132094, total energy = -25.843190989330942

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: -25.843191
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.8086402909830155, total energy = -25.84319098933098

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: -25.843191
         Iterations: 39
         Function evaluations: 80
Results for this minimization:
  a = 2.8086402689106738, total energy = -25.843190989330928

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: -25.843191
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.8086402744054713, total energy = -25.843190989330953

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: -25.843191
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.808640272257613, total energy = -25.843190989330928

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: -25.843191
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.8086403012275696, total energy = -25.84319098933093

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: -25.843191
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.8086402654647804, total energy = -25.843190989330925

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: -25.843191
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.8086403037246717, total energy = -25.843190989330935

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.80864027] Angstroms and c = 3.669192289772775 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.843343
         Iterations: 67
         Function evaluations: 144
Results for this minimization:
  a = 2.807191162656178, c = 4.591197667563982, total energy = -25.843342503126035

Attempting to perform relaxation using initial lattice constant guess of a = [2.80864027] Angstroms and c = 3.8985168078835732 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.843343
         Iterations: 72
         Function evaluations: 150
Results for this minimization:
  a = 2.8071911937932423, c = 4.591197713810499, total energy = -25.84334250312605

Attempting to perform relaxation using initial lattice constant guess of a = [2.80864027] Angstroms and c = 4.127841325994371 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.843343
         Iterations: 70
         Function evaluations: 144
Results for this minimization:
  a = 2.807191194079458, c = 4.5911976930593035, total energy = -25.84334250312606

Attempting to perform relaxation using initial lattice constant guess of a = [2.80864027] Angstroms and c = 4.35716584410517 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.843343
         Iterations: 65
         Function evaluations: 140
Results for this minimization:
  a = 2.8071911798460225, c = 4.591197626267331, total energy = -25.843342503126042

Attempting to perform relaxation using initial lattice constant guess of a = [2.80864027] Angstroms and c = 4.586490362215969 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.843343
         Iterations: 65
         Function evaluations: 141
Results for this minimization:
  a = 2.807191180047873, c = 4.591197644633754, total energy = -25.843342503126042

Attempting to perform relaxation using initial lattice constant guess of a = [2.80864027] Angstroms and c = 4.815814880326767 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.843343
         Iterations: 73
         Function evaluations: 153
Results for this minimization:
  a = 2.807191215062133, c = 4.591197669978108, total energy = -25.843342503126024

Attempting to perform relaxation using initial lattice constant guess of a = [2.80864027] Angstroms and c = 5.0451393984375645 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.843343
         Iterations: 68
         Function evaluations: 147
Results for this minimization:
  a = 2.8071911833455303, c = 4.59119767592602, total energy = -25.84334250312606

Attempting to perform relaxation using initial lattice constant guess of a = [2.80864027] Angstroms and c = 5.274463916548363 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.843343
         Iterations: 70
         Function evaluations: 151
Results for this minimization:
  a = 2.8071912101838166, c = 4.591197667477337, total energy = -25.843342503126063

Attempting to perform relaxation using initial lattice constant guess of a = [2.80864027] Angstroms and c = 5.503788434659162 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.843343
         Iterations: 71
         Function evaluations: 155
Results for this minimization:
  a = 2.8071911904918836, c = 4.591197689148168, total energy = -25.843342503126067

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

 Final lattice Constants:
   a = 2.8071911904918836 Angstroms, c = 4.591197689148168 Angstroms, c/a = 1.635513

 Total energy: -25.843342503126067 eV

 Cohesive energy: -6.460835625781517 eV/atom

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