Element = Lattice = Model = Element: Mo
Lattice: hcp
Model: SNAP_ChenDengTran_2017_Mo__MO_698578166685_000
Computed model cutoff of 4.615857915617554 Angstroms
Computed isolated atomic energy of -17.2757958404 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: -19.666446
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 2.8658726125955614, total energy = -19.666445764601093

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: -19.666446
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.8658726083114736, total energy = -19.66644576460108

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: -19.666446
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.865872636437416, total energy = -19.666445764601065

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: -19.666446
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.8658726254478153, total energy = -19.666445764601065

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: -19.666446
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 2.8658725976943993, total energy = -19.666445764601065

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: -19.666446
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.86587261320092, total energy = -19.66644576460108

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: -19.666446
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.8658726222813127, total energy = -19.66644576460108

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: -19.666446
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.8658726101275533, total energy = -19.666445764601093

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: -19.666446
         Iterations: 35
         Function evaluations: 78
Results for this minimization:
  a = 2.8658726215362575, total energy = -19.666445764601065

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: -19.666446
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.8658726107329136, total energy = -19.666445764601065

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: -19.666446
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.8658726267516617, total energy = -19.666445764601065

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: -19.666446
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.865872608718927, total energy = -19.666445764601093

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: -19.666446
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.8658726140856743, total energy = -19.66644576460108

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: -19.666446
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.865872620325536, total energy = -19.666445764601093

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: -19.666446
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.865872626472265, total energy = -19.666445764601065

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: -19.666446
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 2.8658726222813127, total energy = -19.66644576460108

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: -19.666446
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.8658726066350924, total energy = -19.666445764601065

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: -19.666446
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.8658726206049323, total energy = -19.666445764601065

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: -19.666446
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.8658726234920318, total energy = -19.66644576460108

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: -19.666446
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.865872617950662, total energy = -19.66644576460108

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: -19.666446
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.865872609242796, total energy = -19.666445764601093

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: -19.666446
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.865872622514142, total energy = -19.666445764601065

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: -19.666446
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 2.865872603841126, total energy = -19.66644576460108

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: -19.666446
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.8658726306632127, total energy = -19.666445764601065

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: -19.666446
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.865872610360383, total energy = -19.66644576460108

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 = [2.86587261] Angstroms and c = 3.743960303293897 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -19.666582
         Iterations: 75
         Function evaluations: 157
Results for this minimization:
  a = 2.8686471528967887, c = 4.672110404165146, total energy = -19.66658246559919

Attempting to perform relaxation using initial lattice constant guess of a = [2.86587261] Angstroms and c = 3.9779578222497656 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -19.666582
         Iterations: 68
         Function evaluations: 149
Results for this minimization:
  a = 2.8686471388735812, c = 4.672110493601086, total energy = -19.66658246559919

Attempting to perform relaxation using initial lattice constant guess of a = [2.86587261] Angstroms and c = 4.211955341205634 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -19.666582
         Iterations: 67
         Function evaluations: 146
Results for this minimization:
  a = 2.8686471264230633, c = 4.672110407996202, total energy = -19.666582465599163

Attempting to perform relaxation using initial lattice constant guess of a = [2.86587261] Angstroms and c = 4.445952860161503 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -19.666582
         Iterations: 66
         Function evaluations: 146
Results for this minimization:
  a = 2.8686470951210636, c = 4.6721105284411175, total energy = -19.66658246559915

Attempting to perform relaxation using initial lattice constant guess of a = [2.86587261] Angstroms and c = 4.679950379117371 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -19.666582
         Iterations: 64
         Function evaluations: 141
Results for this minimization:
  a = 2.868647174482258, c = 4.672110450912909, total energy = -19.666582465599163

Attempting to perform relaxation using initial lattice constant guess of a = [2.86587261] Angstroms and c = 4.913947898073239 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -19.666582
         Iterations: 69
         Function evaluations: 151
Results for this minimization:
  a = 2.868647162830877, c = 4.672110437604511, total energy = -19.66658246559919

Attempting to perform relaxation using initial lattice constant guess of a = [2.86587261] Angstroms and c = 5.147945417029108 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -19.666582
         Iterations: 72
         Function evaluations: 152
Results for this minimization:
  a = 2.868647142317483, c = 4.672110479783656, total energy = -19.66658246559919

Attempting to perform relaxation using initial lattice constant guess of a = [2.86587261] Angstroms and c = 5.381942935984977 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -19.666582
         Iterations: 67
         Function evaluations: 153
Results for this minimization:
  a = 2.8686471319696887, c = 4.672110406696248, total energy = -19.66658246559919

Attempting to perform relaxation using initial lattice constant guess of a = [2.86587261] Angstroms and c = 5.615940454940845 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -19.666582
         Iterations: 67
         Function evaluations: 146
Results for this minimization:
  a = 2.8686471524742676, c = 4.672110415364595, total energy = -19.66658246559919

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

 Final lattice Constants:
   a = 2.8686471528967887 Angstroms, c = 4.672110404165146 Angstroms, c/a = 1.628681

 Total energy: -19.66658246559919 eV

 Cohesive energy: -4.916645616399798 eV/atom

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