Element = Lattice = Model = Element: Mo
Lattice: hcp
Model: SNAP_ZuoChenLi_2019_Mo__MO_014123846623_000
Computed model cutoff of 4.599999965541095 Angstroms
Computed isolated atomic energy of -5.354605693549905 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: -20.462729
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.832434701733294, total energy = -20.462728672945893

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: -20.462729
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.8324347054585806, total energy = -20.462728672945886

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: -20.462729
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.832434695097618, total energy = -20.462728672945886

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: -20.462729
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.832434708625084, total energy = -20.462728672945893

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: -20.462729
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.8324347127229004, total energy = -20.462728672945886

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: -20.462729
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.832434694468977, total energy = -20.46272867294588

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: -20.462729
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.8324347050860523, total energy = -20.462728672945893

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: -20.462729
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.8324347033631057, total energy = -20.462728672945893

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: -20.462729
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.832434707880022, total energy = -20.462728672945886

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: -20.462729
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.832434702664615, total energy = -20.4627286729459

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: -20.462729
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.8324347138404846, total energy = -20.46272867294588

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: -20.462729
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.83243470721063, total energy = -20.462728672945893

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: -20.462729
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.8324346989393234, total energy = -20.462728672945893

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: -20.462729
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.8324347047600904, total energy = -20.462728672945893

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: -20.462729
         Iterations: 32
         Function evaluations: 70
Results for this minimization:
  a = 2.832434708625078, total energy = -20.462728672945886

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: -20.462729
         Iterations: 32
         Function evaluations: 71
Results for this minimization:
  a = 2.8324346967041496, total energy = -20.462728672945893

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: -20.462729
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.8324347026646133, total energy = -20.4627286729459

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: -20.462729
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.8324346989393234, total energy = -20.46272867294588

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: -20.462729
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.8324347014306097, total energy = -20.462728672945893

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: -20.462729
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.8324347058776764, total energy = -20.462728672945893

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: -20.462729
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.8324347181245675, total energy = -20.46272867294588

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: -20.462729
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.8324347013083733, total energy = -20.462728672945893

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: -20.462729
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 2.8324347033631057, total energy = -20.462728672945893

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: -20.462729
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.8324346944806127, total energy = -20.462728672945893

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: 0.000000
         Iterations: 34
         Function evaluations: 99
Results for this minimization:
  a = 4.600000000000001, total energy = 0.0

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: 0.000000
         Iterations: 34
         Function evaluations: 99
Results for this minimization:
  a = 4.743749999999999, total energy = 0.0

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: 0.000000
         Iterations: 33
         Function evaluations: 96
Results for this minimization:
  a = 4.675000000000001, total energy = 0.0

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: 0.000000
         Iterations: 34
         Function evaluations: 99
Results for this minimization:
  a = 4.8125, total energy = 0.0

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: 0.000000
         Iterations: 33
         Function evaluations: 97
Results for this minimization:
  a = 4.7250000000000005, total energy = 0.0

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: 0.000000
         Iterations: 33
         Function evaluations: 98
Results for this minimization:
  a = 4.625, total energy = 0.0

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.8324347] Angstroms and c = 3.700277200682718 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -20.465254
         Iterations: 70
         Function evaluations: 148
Results for this minimization:
  a = 2.8219198545489457, c = 4.659646031098086, total energy = -20.46525389057765

Attempting to perform relaxation using initial lattice constant guess of a = [2.8324347] Angstroms and c = 3.931544525725388 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -20.465254
         Iterations: 73
         Function evaluations: 151
Results for this minimization:
  a = 2.8219198602421196, c = 4.659646019691053, total energy = -20.465253890577657

Attempting to perform relaxation using initial lattice constant guess of a = [2.8324347] Angstroms and c = 4.162811850768058 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -20.465254
         Iterations: 70
         Function evaluations: 152
Results for this minimization:
  a = 2.8219198448762093, c = 4.659646059383465, total energy = -20.465253890577657

Attempting to perform relaxation using initial lattice constant guess of a = [2.8324347] Angstroms and c = 4.394079175810727 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -20.465254
         Iterations: 70
         Function evaluations: 153
Results for this minimization:
  a = 2.8219198632077274, c = 4.659646026723407, total energy = -20.465253890577657

Attempting to perform relaxation using initial lattice constant guess of a = [2.8324347] Angstroms and c = 4.625346500853398 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -20.465254
         Iterations: 67
         Function evaluations: 141
Results for this minimization:
  a = 2.8219198611830203, c = 4.659645969259843, total energy = -20.46525389057765

Attempting to perform relaxation using initial lattice constant guess of a = [2.8324347] Angstroms and c = 4.856613825896067 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -20.465254
         Iterations: 70
         Function evaluations: 147
Results for this minimization:
  a = 2.8219198499176468, c = 4.659646047819745, total energy = -20.465253890577657

Attempting to perform relaxation using initial lattice constant guess of a = [2.8324347] Angstroms and c = 5.087881150938738 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -20.465254
         Iterations: 78
         Function evaluations: 162
Results for this minimization:
  a = 2.821919845994331, c = 4.659646070136383, total energy = -20.465253890577664

Attempting to perform relaxation using initial lattice constant guess of a = [2.8324347] Angstroms and c = 5.319148475981407 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -20.465254
         Iterations: 77
         Function evaluations: 162
Results for this minimization:
  a = 2.8219198482251224, c = 4.659646055169533, total energy = -20.465253890577664

Attempting to perform relaxation using initial lattice constant guess of a = [2.8324347] Angstroms and c = 5.550415801024078 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -20.465254
         Iterations: 76
         Function evaluations: 160
Results for this minimization:
  a = 2.8219198540505204, c = 4.659646035639784, total energy = -20.46525389057767

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

 Final lattice Constants:
   a = 2.8219198540505204 Angstroms, c = 4.659646035639784 Angstroms, c/a = 1.651233

 Total energy: -20.46525389057767 eV

 Cohesive energy: -5.116313472644418 eV/atom

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