Element = Lattice = Model = Element: Mo
Lattice: hcp
Model: SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_000
Computed model cutoff of 4.599999944530457 Angstroms
Computed isolated atomic energy of 6.877047519026728 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: -26.066436
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.845489680767063, total energy = -26.06643604448893

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: -26.066436
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.845489682676271, total energy = -26.06643604448893

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: -26.066436
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.8454896807670593, total energy = -26.066436044488928

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: -26.066436
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 2.845489684864885, total energy = -26.06643604448893

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: -26.066436
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.8454896777868304, total energy = -26.06643604448893

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: -26.066436
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 2.845489685051146, total energy = -26.066436044488928

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: -26.066436
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.8454896770417695, total energy = -26.066436044488924

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: -26.066436
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.8454896830953658, total energy = -26.06643604448893

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: -26.066436
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.845489680767061, total energy = -26.066436044488935

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: -26.066436
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.845489684306086, total energy = -26.06643604448893

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: -26.066436
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.8454896856099365, total energy = -26.06643604448893

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: -26.066436
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.845489681733304, total energy = -26.066436044488928

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: -26.066436
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.8454896807670593, total energy = -26.066436044488935

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: -26.066436
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.8454896822571754, total energy = -26.066436044488928

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: -26.066436
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 2.8454896807670593, total energy = -26.06643604448894

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: -26.066436
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 2.8454896839335553, total energy = -26.06643604448894

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: -26.066436
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.845489682257175, total energy = -26.066436044488924

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: -26.066436
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.8454896807670593, total energy = -26.06643604448894

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: -26.066436
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.8454896824783646, total energy = -26.06643604448893

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: -26.066436
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 2.8454896852956155, total energy = -26.06643604448893

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: -26.066436
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.8454896796494706, total energy = -26.06643604448893

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: -26.066436
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.8454896846320468, total energy = -26.06643604448893

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: -26.066436
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.8454896848415956, total energy = -26.066436044488935

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: -26.066436
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.8454896816983792, total energy = -26.06643604448893

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: -26.066436
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.8454896852374056, total energy = -26.06643604448894

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: -26.066436
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 2.8454896824317997, total energy = -26.06643604448893

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: -26.066436
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.845489678368902, total energy = -26.066436044488942

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: -26.066436
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.845489677041769, total energy = -26.066436044488924

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: -26.066436
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.8454896789044097, total energy = -26.066436044488928

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: -26.066436
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.845489687286316, total energy = -26.066436044488924

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.84548968] Angstroms and c = 3.7173321495253497 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -26.088378
         Iterations: 77
         Function evaluations: 164
Results for this minimization:
  a = 2.818940076772889, c = 4.7262016790834265, total energy = -26.088377600042108

Attempting to perform relaxation using initial lattice constant guess of a = [2.84548968] Angstroms and c = 3.949665408870684 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -26.088378
         Iterations: 76
         Function evaluations: 153
Results for this minimization:
  a = 2.818940074855795, c = 4.726201719029986, total energy = -26.088377600042104

Attempting to perform relaxation using initial lattice constant guess of a = [2.84548968] Angstroms and c = 4.181998668216018 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -26.088378
         Iterations: 79
         Function evaluations: 161
Results for this minimization:
  a = 2.8189400745770508, c = 4.726201713124367, total energy = -26.08837760004211

Attempting to perform relaxation using initial lattice constant guess of a = [2.84548968] Angstroms and c = 4.414331927561353 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -26.088378
         Iterations: 68
         Function evaluations: 143
Results for this minimization:
  a = 2.818940077334535, c = 4.726201689404435, total energy = -26.08837760004211

Attempting to perform relaxation using initial lattice constant guess of a = [2.84548968] Angstroms and c = 4.646665186906686 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -26.088378
         Iterations: 70
         Function evaluations: 148
Results for this minimization:
  a = 2.8189400894747925, c = 4.726201651683908, total energy = -26.088377600042108

Attempting to perform relaxation using initial lattice constant guess of a = [2.84548968] Angstroms and c = 4.878998446252021 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -26.088378
         Iterations: 69
         Function evaluations: 146
Results for this minimization:
  a = 2.8189400877204855, c = 4.726201678113727, total energy = -26.08837760004211

Attempting to perform relaxation using initial lattice constant guess of a = [2.84548968] Angstroms and c = 5.111331705597355 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -26.088378
         Iterations: 69
         Function evaluations: 147
Results for this minimization:
  a = 2.818940079336312, c = 4.726201679734188, total energy = -26.088377600042115

Attempting to perform relaxation using initial lattice constant guess of a = [2.84548968] Angstroms and c = 5.34366496494269 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -26.088378
         Iterations: 70
         Function evaluations: 154
Results for this minimization:
  a = 2.8189400923013865, c = 4.726201669148569, total energy = -26.088377600042108

Attempting to perform relaxation using initial lattice constant guess of a = [2.84548968] Angstroms and c = 5.575998224288023 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -26.088378
         Iterations: 75
         Function evaluations: 152
Results for this minimization:
  a = 2.818940083799121, c = 4.726201667712184, total energy = -26.088377600042108

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

 Final lattice Constants:
   a = 2.818940079336312 Angstroms, c = 4.726201679734188 Angstroms, c/a = 1.676588

 Total energy: -26.088377600042115 eV

 Cohesive energy: -6.522094400010529 eV/atom

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