Element = Lattice = Model = Element: Mo
Lattice: hcp
Model: SNAP_LiHuChen_2018_NiMo__MO_468686727341_000
Computed model cutoff of 4.599999870993227 Angstroms
Computed isolated atomic energy of -7.724220662531572 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: -11.034745
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.84888930022717, total energy = -11.03474521886568

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: -11.034745
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.8488893017172807, total energy = -11.034745218865673

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: -11.034745
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.8488893208559602, total energy = -11.034745218865673

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: -11.034745
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.848889297246939, total energy = -11.034745218865666

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: -11.034745
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 2.8488893151283294, total energy = -11.03474521886568

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: -11.034745
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.848889319598677, total energy = -11.03474521886568

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: -11.034745
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.8488893240690234, total energy = -11.034745218865666

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: -11.034745
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.848889311775565, total energy = -11.03474521886568

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: -11.034745
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.848889318108562, total energy = -11.034745218865673

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: -11.034745
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.848889301717282, total energy = -11.034745218865673

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: -11.034745
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.8488893017172807, total energy = -11.034745218865666

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: -11.034745
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.84888929799199, total energy = -11.034745218865673

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: -11.034745
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.848889321088791, total energy = -11.034745218865666

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: -11.034745
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 2.848889324069024, total energy = -11.034745218865673

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: -11.034745
         Iterations: 32
         Function evaluations: 71
Results for this minimization:
  a = 2.8488893054425724, total energy = -11.03474521886568

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: -11.034745
         Iterations: 32
         Function evaluations: 67
Results for this minimization:
  a = 2.8488893058151, total energy = -11.03474521886568

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: -11.034745
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.8488893017172816, total energy = -11.03474521886568

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: -11.034745
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.8488893153553363, total energy = -11.034745218865694

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: -11.034745
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.848889320809395, total energy = -11.034745218865673

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: -11.034745
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.84888932518661, total energy = -11.034745218865666

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: -11.034745
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.8488893240690225, total energy = -11.034745218865673

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: -11.034745
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.848889305908232, total energy = -11.03474521886568

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: -11.034745
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.8488893180619925, total energy = -11.034745218865673

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: 0.000000
         Iterations: 35
         Function evaluations: 101
Results for this minimization:
  a = 4.843750000000001, total energy = 0.0

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 = [2.84888932] Angstroms and c = 3.72177341668666 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.037184
         Iterations: 73
         Function evaluations: 158
Results for this minimization:
  a = 2.8587248865483588, c = 4.6269502793296695, total energy = -11.037183571915229

Attempting to perform relaxation using initial lattice constant guess of a = [2.84888932] Angstroms and c = 3.9543842552295763 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.037184
         Iterations: 74
         Function evaluations: 155
Results for this minimization:
  a = 2.858724886202479, c = 4.626950246453415, total energy = -11.037183571915222

Attempting to perform relaxation using initial lattice constant guess of a = [2.84888932] Angstroms and c = 4.1869950937724925 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.037184
         Iterations: 68
         Function evaluations: 148
Results for this minimization:
  a = 2.858724875101722, c = 4.626950299109666, total energy = -11.037183571915222

Attempting to perform relaxation using initial lattice constant guess of a = [2.84888932] Angstroms and c = 4.419605932315409 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.037184
         Iterations: 71
         Function evaluations: 151
Results for this minimization:
  a = 2.858724889446666, c = 4.626950274613449, total energy = -11.037183571915214

Attempting to perform relaxation using initial lattice constant guess of a = [2.84888932] Angstroms and c = 4.652216770858325 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.037184
         Iterations: 72
         Function evaluations: 150
Results for this minimization:
  a = 2.858724875785425, c = 4.626950299107543, total energy = -11.037183571915222

Attempting to perform relaxation using initial lattice constant guess of a = [2.84888932] Angstroms and c = 4.884827609401241 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.037184
         Iterations: 70
         Function evaluations: 146
Results for this minimization:
  a = 2.8587249063518385, c = 4.626950262482268, total energy = -11.037183571915214

Attempting to perform relaxation using initial lattice constant guess of a = [2.84888932] Angstroms and c = 5.117438447944157 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.037184
         Iterations: 71
         Function evaluations: 149
Results for this minimization:
  a = 2.858724885721654, c = 4.6269502924116, total energy = -11.037183571915214

Attempting to perform relaxation using initial lattice constant guess of a = [2.84888932] Angstroms and c = 5.3500492864870735 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.037184
         Iterations: 67
         Function evaluations: 150
Results for this minimization:
  a = 2.8587248846859437, c = 4.6269502700121485, total energy = -11.037183571915222

Attempting to perform relaxation using initial lattice constant guess of a = [2.84888932] Angstroms and c = 5.58266012502999 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.037184
         Iterations: 65
         Function evaluations: 146
Results for this minimization:
  a = 2.8587248858470495, c = 4.626950278104353, total energy = -11.037183571915214

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

 Final lattice Constants:
   a = 2.8587248865483588 Angstroms, c = 4.6269502793296695 Angstroms, c/a = 1.618536

 Total energy: -11.037183571915229 eV

 Cohesive energy: -2.759295892978807 eV/atom

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