Element = Lattice = Model = Element: Ne
Lattice: hcp
Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
Computed model cutoff of 4.133770003169816 Angstroms
Computed isolated atomic energy of 0.0 eV for species Ne

==============================================================================
==============================================================================
 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: -0.121479
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 1.128178028762341, total energy = -0.12147874687783974

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: -0.121479
         Iterations: 31
         Function evaluations: 67
Results for this minimization:
  a = 1.1281780287623402, total energy = -0.12147874687784002

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: -0.121479
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 1.128178037935868, total energy = -0.12147874687783906

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: -0.121479
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 1.1281780294375494, total energy = -0.12147874687783959

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: -0.121479
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 1.1281780349090686, total energy = -0.12147874687783963

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: -0.121479
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 1.1281780349090686, total energy = -0.12147874687783967

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: -0.121479
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 1.1281780345598231, total energy = -0.12147874687783948

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: -0.121479
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 1.1281780349090695, total energy = -0.12147874687783951

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: -0.121479
         Iterations: 38
         Function evaluations: 78
Results for this minimization:
  a = 1.1281780384480946, total energy = -0.12147874687783924

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: -0.121479
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 1.1281780222430808, total energy = -0.12147874687783905

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: -0.121479
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 1.1281780287623375, total energy = -0.12147874687783987

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: -0.121479
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 1.1281780288729362, total energy = -0.12147874687784006

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: -0.121479
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 1.128178037935868, total energy = -0.12147874687783909

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: -0.121479
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 1.1281780296703792, total energy = -0.12147874687783963

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: -0.121479
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 1.1281780294375476, total energy = -0.12147874687783963

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: -0.121479
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 1.1281780238990868, total energy = -0.12147874687783979

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: -0.121479
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 1.1281780409160955, total energy = -0.12147874687783916

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: -0.121479
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 1.1281780317949597, total energy = -0.12147874687783909

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: -0.121479
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 1.128178025298981, total energy = -0.12147874687784015

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: -0.121479
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 1.1281780287623382, total energy = -0.12147874687783995

Attempting to perform relaxation using initial lattice constant guess of a = 3.5 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 3.5 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.3500000000000014 Angstroms and c = -0.5715476066494105 Angstroms; the model cutoff was estimated to be 4.133770003169816 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 3.625 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 3.625 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.3625000000000078 Angstroms and c = -0.5919600211726141 Angstroms; the model cutoff was estimated to be 4.133770003169816 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 3.75 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 3.75 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.375 Angstroms and c = -0.6123724356957945 Angstroms; the model cutoff was estimated to be 4.133770003169816 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 3.875 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 3.875 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.3875000000000117 Angstroms and c = -0.6327848502190068 Angstroms; the model cutoff was estimated to be 4.133770003169816 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 4.0 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.0 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.4000000000000039 Angstroms and c = -0.6531972647421872 Angstroms; the model cutoff was estimated to be 4.133770003169816 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 4.125 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.125 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.4124999999999961 Angstroms and c = -0.6736096792653676 Angstroms; the model cutoff was estimated to be 4.133770003169816 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 4.25 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.25 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.4250000000000078 Angstroms and c = -0.6940220937885799 Angstroms; the model cutoff was estimated to be 4.133770003169816 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


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


Attempting to perform relaxation using initial lattice constant guess of a = [1.12817803] Angstroms and c = 1.4738456005350586 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.121479
         Iterations: 72
         Function evaluations: 151
Results for this minimization:
  a = 1.1281705188620055, c = 1.8423315190653482, total energy = -0.12147874708710711

Attempting to perform relaxation using initial lattice constant guess of a = [1.12817803] Angstroms and c = 1.5659609505684997 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.121479
         Iterations: 69
         Function evaluations: 147
Results for this minimization:
  a = 1.1281705275269025, c = 1.842331513252823, total energy = -0.12147874708710692

Attempting to perform relaxation using initial lattice constant guess of a = [1.12817803] Angstroms and c = 1.6580763006019408 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.121479
         Iterations: 70
         Function evaluations: 142
Results for this minimization:
  a = 1.1281705306502643, c = 1.8423314858917386, total energy = -0.12147874708710682

Attempting to perform relaxation using initial lattice constant guess of a = [1.12817803] Angstroms and c = 1.7501916506353818 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.121479
         Iterations: 68
         Function evaluations: 143
Results for this minimization:
  a = 1.1281705265036521, c = 1.84233151447744, total energy = -0.12147874708710657

Attempting to perform relaxation using initial lattice constant guess of a = [1.12817803] Angstroms and c = 1.842307000668823 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.121479
         Iterations: 68
         Function evaluations: 140
Results for this minimization:
  a = 1.1281705384912104, c = 1.8423314870319736, total energy = -0.12147874708710693

Attempting to perform relaxation using initial lattice constant guess of a = [1.12817803] Angstroms and c = 1.934422350702264 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.121479
         Iterations: 71
         Function evaluations: 147
Results for this minimization:
  a = 1.1281705310536319, c = 1.8423315131970117, total energy = -0.12147874708710658

Attempting to perform relaxation using initial lattice constant guess of a = [1.12817803] Angstroms and c = 2.0265377007357053 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.121479
         Iterations: 68
         Function evaluations: 142
Results for this minimization:
  a = 1.12817051705162, c = 1.8423315404543874, total energy = -0.12147874708710667

Attempting to perform relaxation using initial lattice constant guess of a = [1.12817803] Angstroms and c = 2.1186530507691463 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.121479
         Iterations: 73
         Function evaluations: 152
Results for this minimization:
  a = 1.1281705388639733, c = 1.8423315241460712, total energy = -0.12147874708710622

Attempting to perform relaxation using initial lattice constant guess of a = [1.12817803] Angstroms and c = 2.2107684008025874 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.121479
         Iterations: 68
         Function evaluations: 147
Results for this minimization:
  a = 1.128170513579322, c = 1.8423315234575006, total energy = -0.12147874708710645

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

 Final lattice Constants:
   a = 1.1281705188620055 Angstroms, c = 1.8423315190653482 Angstroms, c/a = 1.633026

 Total energy: -0.12147874708710711 eV

 Cohesive energy: -0.030369686771776778 eV/atom

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