Element = Lattice = Model = Element: Mo
Lattice: hcp
Model: SNAP_ZuoChenLi_2019quadratic_Mo__MO_692442138123_000
Computed model cutoff of 5.199999963864699 Angstroms
Computed isolated atomic energy of -4.225446055848416 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: -25.061794
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.8248872756958043, total energy = -25.06179370437604

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: -25.061794
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 2.8248873259406535, total energy = -25.061793704375983

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: -25.061794
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.824887282215059, total energy = -25.06179370437606

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: -25.061794
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.824887287616736, total energy = -25.06179370437601

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: -25.061794
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.824887308478359, total energy = -25.061793704375997

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: -25.061794
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.8248873017611924, total energy = -25.061793704376054

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: -25.061794
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.8248873457312595, total energy = -25.061793704375827

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: -25.061794
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.824887301074341, total energy = -25.06179370437614

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: -25.061794
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.8248872876167317, total energy = -25.06179370437597

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: -25.061794
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.824887330736966, total energy = -25.061793704375848

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: -25.061794
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.824887318030233, total energy = -25.061793704376033

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: -25.061794
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.8248873030766832, total energy = -25.061793704376054

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: -25.061794
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.8248872777912766, total energy = -25.06179370437604

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: -25.061794
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.8248873159260253, total energy = -25.061793704376083

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: -25.061794
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 2.824887287936871, total energy = -25.061793704376154

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: -25.061794
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.824887274514185, total energy = -25.06179370437602

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: -25.061794
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 2.8248873084783552, total energy = -25.06179370437597

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: -25.061794
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.8248872875701636, total energy = -25.06179370437614

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: -25.061794
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.824887301912532, total energy = -25.06179370437607

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: -25.061794
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.8248873031261605, total energy = -25.061793704376083

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: -25.061794
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.8248873353004442, total energy = -25.061793704375855

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: -25.061794
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 2.8248872998170538, total energy = -25.06179370437601

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: -25.061794
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.824887330760248, total energy = -25.061793704376054

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: 36
         Function evaluations: 104
Results for this minimization:
  a = 5.231250000000001, 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: 36
         Function evaluations: 104
Results for this minimization:
  a = 5.400000000000004, 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: 36
         Function evaluations: 104
Results for this minimization:
  a = 5.568749999999996, 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: 35
         Function evaluations: 101
Results for this minimization:
  a = 5.312500000000002, 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: 36
         Function evaluations: 104
Results for this minimization:
  a = 5.46875, 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: 36
         Function evaluations: 104
Results for this minimization:
  a = 5.625000000000001, 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: 35
         Function evaluations: 102
Results for this minimization:
  a = 5.318750000000001, total energy = 0.0

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: 0.000000
         Iterations: 34
         Function evaluations: 99
Results for this minimization:
  a = 5.225, total energy = 0.0

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: 0.000000
         Iterations: 34
         Function evaluations: 99
Results for this minimization:
  a = 5.362500000000001, total energy = 0.0

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: 0.000000
         Iterations: 33
         Function evaluations: 97
Results for this minimization:
  a = 5.25, total energy = 0.0

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: 0.000000
         Iterations: 33
         Function evaluations: 97
Results for this minimization:
  a = 5.3812500000000005, total energy = 0.0

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: 0.000000
         Iterations: 33
         Function evaluations: 98
Results for this minimization:
  a = 5.25, total energy = 0.0

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.82488729] Angstroms and c = 3.6904172993706434 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.133382
         Iterations: 78
         Function evaluations: 164
Results for this minimization:
  a = 2.7837630662636292, c = 4.764600218067364, total energy = -25.133381825161717

Attempting to perform relaxation using initial lattice constant guess of a = [2.82488729] Angstroms and c = 3.9210683805813087 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.133382
         Iterations: 69
         Function evaluations: 147
Results for this minimization:
  a = 2.7837631507464646, c = 4.7646000924590535, total energy = -25.133381825161653

Attempting to perform relaxation using initial lattice constant guess of a = [2.82488729] Angstroms and c = 4.1517194617919735 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.133382
         Iterations: 70
         Function evaluations: 150
Results for this minimization:
  a = 2.7837630996411997, c = 4.764600202201661, total energy = -25.133381825161646

Attempting to perform relaxation using initial lattice constant guess of a = [2.82488729] Angstroms and c = 4.382370543002639 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.133382
         Iterations: 72
         Function evaluations: 156
Results for this minimization:
  a = 2.7837630646970037, c = 4.764600180062807, total energy = -25.133381825161695

Attempting to perform relaxation using initial lattice constant guess of a = [2.82488729] Angstroms and c = 4.613021624213305 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.133382
         Iterations: 67
         Function evaluations: 145
Results for this minimization:
  a = 2.7837631280766533, c = 4.764600094081956, total energy = -25.133381825161674

Attempting to perform relaxation using initial lattice constant guess of a = [2.82488729] Angstroms and c = 4.84367270542397 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.133382
         Iterations: 70
         Function evaluations: 151
Results for this minimization:
  a = 2.78376305532876, c = 4.764600152064162, total energy = -25.13338182516166

Attempting to perform relaxation using initial lattice constant guess of a = [2.82488729] Angstroms and c = 5.0743237866346345 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.133382
         Iterations: 69
         Function evaluations: 150
Results for this minimization:
  a = 2.7837631224944657, c = 4.76459996310788, total energy = -25.133381825161646

Attempting to perform relaxation using initial lattice constant guess of a = [2.82488729] Angstroms and c = 5.3049748678453 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.133382
         Iterations: 71
         Function evaluations: 154
Results for this minimization:
  a = 2.783763063662786, c = 4.764600274813055, total energy = -25.133381825161617

Attempting to perform relaxation using initial lattice constant guess of a = [2.82488729] Angstroms and c = 5.535625949055966 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.133382
         Iterations: 71
         Function evaluations: 152
Results for this minimization:
  a = 2.783763109154055, c = 4.764600174196253, total energy = -25.13338182516169

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

 Final lattice Constants:
   a = 2.7837630662636292 Angstroms, c = 4.764600218067364 Angstroms, c/a = 1.711568

 Total energy: -25.133381825161717 eV

 Cohesive energy: -6.283345456290429 eV/atom

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