Element = Lattice = Model = Element: Mo
Lattice: hcp
Model: Sim_LAMMPS_SNAP_ChenDengTran_2017_Mo__SM_003882782678_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: 83
Results for this minimization:
  a = 2.865872614085678, total energy = -19.66644576460108

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: 40
         Function evaluations: 86
Results for this minimization:
  a = 2.865872616693377, total energy = -19.666445764601065

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: 84
Results for this minimization:
  a = 2.8658726224675775, total energy = -19.66644576460108

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: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.8658726152032674, 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: 80
Results for this minimization:
  a = 2.8658725979737962, 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: 78
Results for this minimization:
  a = 2.8658726174384377, total energy = -19.666445764601065

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: 38
         Function evaluations: 79
Results for this minimization:
  a = 2.8658726118505005, 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: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.865872613620013, total energy = -19.66644576460108

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: 73
Results for this minimization:
  a = 2.8658726099878575, total energy = -19.66644576460108

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 = 2.8658726423978815, total energy = -19.666445764601036

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: 75
Results for this minimization:
  a = 2.865872630104423, 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: 75
Results for this minimization:
  a = 2.865872615575789, total energy = -19.66644576460108

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: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.865872599184513, total energy = -19.666445764601065

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 = 2.8658726144582034, total energy = -19.666445764601065

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: 32
         Function evaluations: 72
Results for this minimization:
  a = 2.8658725947141654, total energy = -19.66644576460105

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: 33
         Function evaluations: 73
Results for this minimization:
  a = 2.8658725880086418, total energy = -19.66644576460105

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: 35
         Function evaluations: 78
Results for this minimization:
  a = 2.8658725990913796, total energy = -19.66644576460108

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: 74
Results for this minimization:
  a = 2.865872625261545, 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: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.8658726128982375, 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: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.8658726267516608, total energy = -19.66644576460105

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: 36
         Function evaluations: 80
Results for this minimization:
  a = 2.8658726301044215, total energy = -19.666445764601065

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: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.865872615930855, total energy = -19.66644576460108

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 = 2.8658726178109646, 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: 77
Results for this minimization:
  a = 2.865872604679313, 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: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.8658726170659055, 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 = 3.7439603052405768 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -19.666582
         Iterations: 76
         Function evaluations: 164
Results for this minimization:
  a = 2.86864716606957, c = 4.672110409823116, total energy = -19.666582465599177

Attempting to perform relaxation using initial lattice constant guess of a = [2.86587261] Angstroms and c = 3.977957824318113 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -19.666582
         Iterations: 69
         Function evaluations: 149
Results for this minimization:
  a = 2.8686471541990333, c = 4.672110383456224, total energy = -19.666582465599177

Attempting to perform relaxation using initial lattice constant guess of a = [2.86587261] Angstroms and c = 4.211955343395649 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -19.666582
         Iterations: 68
         Function evaluations: 146
Results for this minimization:
  a = 2.8686471324439067, c = 4.672110441316377, total energy = -19.66658246559919

Attempting to perform relaxation using initial lattice constant guess of a = [2.86587261] Angstroms and c = 4.4459528624731846 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -19.666582
         Iterations: 65
         Function evaluations: 139
Results for this minimization:
  a = 2.868647170551762, c = 4.672110394617069, total energy = -19.666582465599163

Attempting to perform relaxation using initial lattice constant guess of a = [2.86587261] Angstroms and c = 4.6799503815507215 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -19.666582
         Iterations: 67
         Function evaluations: 144
Results for this minimization:
  a = 2.8686471708112737, c = 4.67211039660681, total energy = -19.666582465599163

Attempting to perform relaxation using initial lattice constant guess of a = [2.86587261] Angstroms and c = 4.913947900628257 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -19.666582
         Iterations: 71
         Function evaluations: 152
Results for this minimization:
  a = 2.868647165248654, c = 4.672110435966252, total energy = -19.666582465599163

Attempting to perform relaxation using initial lattice constant guess of a = [2.86587261] Angstroms and c = 5.147945419705794 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -19.666582
         Iterations: 73
         Function evaluations: 156
Results for this minimization:
  a = 2.868647152347899, c = 4.672110433895385, total energy = -19.66658246559919

Attempting to perform relaxation using initial lattice constant guess of a = [2.86587261] Angstroms and c = 5.381942938783329 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -19.666582
         Iterations: 72
         Function evaluations: 158
Results for this minimization:
  a = 2.86864713475199, c = 4.672110471921899, total energy = -19.666582465599177

Attempting to perform relaxation using initial lattice constant guess of a = [2.86587261] Angstroms and c = 5.615940457860866 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -19.666582
         Iterations: 67
         Function evaluations: 148
Results for this minimization:
  a = 2.868647136014516, c = 4.672110472808896, total energy = -19.666582465599177

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

 Final lattice Constants:
   a = 2.8686471324439067 Angstroms, c = 4.672110441316377 Angstroms, c/a = 1.628681

 Total energy: -19.66658246559919 eV

 Cohesive energy: -4.916645616399798 eV/atom

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