Element = Lattice = Model = Element: O
Lattice: hcp
Model: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000
Computed model cutoff of 9.99084104858339 Angstroms
Computed isolated atomic energy of -0.10708158186922274 eV for species O

==============================================================================
==============================================================================
 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))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.0 Angstroms
Exception message:
ERROR on proc 0: Neighbor list overflow, boost neigh_modify one (src/npair_half_bin_newtoff_ghost.c
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 1.125 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 = 1.125 Angstroms
Exception message:
ERROR on proc 0: Neighbor list overflow, boost neigh_modify one (src/npair_half_bin_newtoff_ghost.c
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 1.25 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 = 1.25 Angstroms
Exception message:
ERROR on proc 0: Neighbor list overflow, boost neigh_modify one (src/npair_half_bin_newtoff_ghost.c
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 1.375 Angstroms (c/a fixed at sqrt(8/3))

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 1.8906723369824268, total energy = -46.90981977626998

Attempting to perform relaxation using initial lattice constant guess of a = 1.5 Angstroms (c/a fixed at sqrt(8/3))

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 1.890672607702437, total energy = -46.909819800339314

Attempting to perform relaxation using initial lattice constant guess of a = 1.625 Angstroms (c/a fixed at sqrt(8/3))

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 1.89067257270217, total energy = -46.909819812540206

Attempting to perform relaxation using initial lattice constant guess of a = 1.75 Angstroms (c/a fixed at sqrt(8/3))

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 1.890672523528338, total energy = -46.9098198111312

Attempting to perform relaxation using initial lattice constant guess of a = 1.875 Angstroms (c/a fixed at sqrt(8/3))

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 1.8906725492670375, total energy = -46.909819805381424

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: -0.465994
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.1454075567424327, total energy = -0.46599368450826967

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: -0.465994
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.1454075627261786, total energy = -0.4659936845082699

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: -0.465994
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.145407576207072, total energy = -0.46599368450827156

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: -0.465994
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.1454075677320343, total energy = -0.4659936845082692

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: -0.465994
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 3.145407557254657, total energy = -0.4659936845082708

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: -0.465994
         Iterations: 37
         Function evaluations: 82
Results for this minimization:
  a = 3.1454075675632347, total energy = -0.46599368450827

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: -0.465994
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 3.1454075366258634, total energy = -0.46599368450827044

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: -0.465994
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 3.1454075679183013, total energy = -0.4659936845082701

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: -0.465994
         Iterations: 32
         Function evaluations: 67
Results for this minimization:
  a = 3.1454075573477893, total energy = -0.4659936845082709

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: -0.465994
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 3.1454075695364736, total energy = -0.4659936845082701

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: -0.465994
         Iterations: 34
         Function evaluations: 77
Results for this minimization:
  a = 3.1454075675341295, total energy = -0.46599368450827067

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: -0.465994
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.1454075849032956, total energy = -0.465993684508272

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: -0.465994
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 3.1454075623070814, total energy = -0.46599368450827033

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: -0.465994
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.145407568663358, total energy = -0.4659936845082689

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: -0.465994
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.1454075574001763, total energy = -0.46599368450827067

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: -0.465994
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.145407598279415, total energy = -0.46599368450827133

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: -0.465994
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.145407557673752, total energy = -0.46599368450826956

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: -0.465994
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.145407575683204, total energy = -0.46599368450827133

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: -0.465994
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.1454075892455857, total energy = -0.4659936845082699

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: -0.465994
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.1454075817018747, total energy = -0.46599368450827

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: -0.465994
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.1454075762070683, total energy = -0.46599368450827267

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: -0.465994
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.1454075897840075, total energy = -0.4659936845082721

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: -0.465994
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.145407564193012, total energy = -0.46599368450827

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: -0.465994
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.1454075295478083, total energy = -0.4659936845082691

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: -0.465994
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.145407557254657, total energy = -0.4659936845082708

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: -0.465994
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.1454075899440754, total energy = -0.4659936845082712

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: -0.465994
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.145407569030065, total energy = -0.4659936845082711

Attempting to perform relaxation using initial lattice constant guess of a = 5.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.465994
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.1454075573637983, total energy = -0.4659936845082699

Attempting to perform relaxation using initial lattice constant guess of a = 5.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.465994
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.14540753662586, total energy = -0.46599368450827044

Attempting to perform relaxation using initial lattice constant guess of a = 5.625 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 = 5.625 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.5625 Angstroms and c = -0.9185586535436918 Angstroms; the model cutoff was estimated to be 9.99084104858339 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 = 5.75 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 = 5.75 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.5750000000000117 Angstroms and c = -0.9389710680669041 Angstroms; the model cutoff was estimated to be 9.99084104858339 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 = 5.875 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 = 5.875 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.5875000000000039 Angstroms and c = -0.9593834825900844 Angstroms; the model cutoff was estimated to be 9.99084104858339 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 = 6.0 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 = 6.0 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.6000000000000156 Angstroms and c = -0.9797958971132967 Angstroms; the model cutoff was estimated to be 9.99084104858339 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 = 6.125 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 = 6.125 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.6125000000000078 Angstroms and c = -1.000208311636477 Angstroms; the model cutoff was estimated to be 9.99084104858339 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 = 6.25 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 = 6.25 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.625 Angstroms and c = -1.0206207261596576 Angstroms; the model cutoff was estimated to be 9.99084104858339 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 = 6.375 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 = 6.375 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.6375000000000028 Angstroms and c = -1.0410331406828552 Angstroms; the model cutoff was estimated to be 9.99084104858339 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 = 6.5 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 = 6.5 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.6500000000000128 Angstroms and c = -1.0614455552060647 Angstroms; the model cutoff was estimated to be 9.99084104858339 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 = 6.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.465994
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.145407549012445, total energy = -0.4659936845082701

Attempting to perform relaxation using initial lattice constant guess of a = 6.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.465994
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.145407584903292, total energy = -0.46599368450827167

Attempting to perform relaxation using initial lattice constant guess of a = 6.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.465994
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.1454075829824433, total energy = -0.46599368450827033

Attempting to perform relaxation using initial lattice constant guess of a = 7.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.465994
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.1454076053341833, total energy = -0.46599368450827067

Attempting to perform relaxation using initial lattice constant guess of a = 7.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.465994
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.1454075774643506, total energy = -0.46599368450827033

Attempting to perform relaxation using initial lattice constant guess of a = 7.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.465994
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.145407568325746, total energy = -0.46599368450826834

Attempting to perform relaxation using initial lattice constant guess of a = 7.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.465994
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 3.1454075976347626, total energy = -0.46599368450827044

Attempting to perform relaxation using initial lattice constant guess of a = 7.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.465994
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.1454075576621108, total energy = -0.46599368450826956

Attempting to perform relaxation using initial lattice constant guess of a = 7.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.465994
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.1454075215384405, total energy = -0.465993684508268

Attempting to perform relaxation using initial lattice constant guess of a = 7.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.465994
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.1454075621906545, total energy = -0.46599368450826956

Attempting to perform relaxation using initial lattice constant guess of a = 7.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.465994
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.14540756242931, total energy = -0.46599368450827

Attempting to perform relaxation using initial lattice constant guess of a = 8.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.465994
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 3.1454075567424256, total energy = -0.46599368450827033

Attempting to perform relaxation using initial lattice constant guess of a = 8.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.465994
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.1454075794899836, total energy = -0.465993684508268

Attempting to perform relaxation using initial lattice constant guess of a = 8.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.465994
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.145407576067378, total energy = -0.4659936845082711

Attempting to perform relaxation using initial lattice constant guess of a = 8.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.465994
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.145407594888807, total energy = -0.4659936845082688

Attempting to perform relaxation using initial lattice constant guess of a = 8.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.465994
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.145407611312103, total energy = -0.4659936845082691

Attempting to perform relaxation using initial lattice constant guess of a = 8.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.465994
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.1454075491754296, total energy = -0.46599368450826956

Attempting to perform relaxation using initial lattice constant guess of a = 8.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.465994
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.1454075816000113, total energy = -0.4659936845082699

Attempting to perform relaxation using initial lattice constant guess of a = 8.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.465994
         Iterations: 42
         Function evaluations: 87
Results for this minimization:
  a = 3.145407550677924, total energy = -0.4659936845082709

Attempting to perform relaxation using initial lattice constant guess of a = 9.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.465994
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.1454075762070572, total energy = -0.46599368450827233

Attempting to perform relaxation using initial lattice constant guess of a = 9.125 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 = 9.125 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.9125000000000156 Angstroms and c = -1.4901062601931256 Angstroms; the model cutoff was estimated to be 9.99084104858339 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 = 9.25 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 = 9.25 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.9250000000000078 Angstroms and c = -1.510518674716306 Angstroms; the model cutoff was estimated to be 9.99084104858339 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 = 9.375 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 = 9.375 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.9375 Angstroms and c = -1.5309310892394863 Angstroms; the model cutoff was estimated to be 9.99084104858339 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 = 9.5 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 = 9.5 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.9499999999999922 Angstroms and c = -1.5513435037626666 Angstroms; the model cutoff was estimated to be 9.99084104858339 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 = 9.625 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 = 9.625 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.9625000000000234 Angstroms and c = -1.5717559182859109 Angstroms; the model cutoff was estimated to be 9.99084104858339 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 = 9.75 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 = 9.75 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.9750000000000156 Angstroms and c = -1.5921683328090912 Angstroms; the model cutoff was estimated to be 9.99084104858339 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 = 9.875 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 = 9.875 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.9875000000000078 Angstroms and c = -1.6125807473322717 Angstroms; the model cutoff was estimated to be 9.99084104858339 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 = 10.0 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 = 10.0 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.0 Angstroms and c = -1.632993161855452 Angstroms; the model cutoff was estimated to be 9.99084104858339 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 = [1.89067257] Angstroms and c = 2.4699643060242393 = ([1.30639453] * a) Angstroms

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 1.8947921544337512, c = 3.074108253617671, total energy = -46.95104008161155

Attempting to perform relaxation using initial lattice constant guess of a = [1.89067257] Angstroms and c = 2.624337075150754 = ([1.38804419] * a) Angstroms

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 1.8947896629242351, c = 3.074115516974784, total energy = -46.95104005111241

Attempting to perform relaxation using initial lattice constant guess of a = [1.89067257] Angstroms and c = 2.778709844277269 = ([1.46969385] * a) Angstroms

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 1.8947925472493095, c = 3.0741086369864243, total energy = -46.9510400682851

Attempting to perform relaxation using initial lattice constant guess of a = [1.89067257] Angstroms and c = 2.933082613403784 = ([1.5513435] * a) Angstroms

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 1.894791768155917, c = 3.074106540168322, total energy = -46.951040056961844

Attempting to perform relaxation using initial lattice constant guess of a = [1.89067257] Angstroms and c = 3.087455382530299 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -46.951040
         Iterations: 144
         Function evaluations: 347
Results for this minimization:
  a = 1.894792818079131, c = 3.074104892375596, total energy = -46.95104005198297

Attempting to perform relaxation using initial lattice constant guess of a = [1.89067257] Angstroms and c = 3.2418281516568137 = ([1.71464282] * a) Angstroms

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 1.894790355769134, c = 3.0741143894903837, total energy = -46.951040051626904

Attempting to perform relaxation using initial lattice constant guess of a = [1.89067257] Angstroms and c = 3.3962009207833286 = ([1.79629248] * a) Angstroms

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 1.8947906447697824, c = 3.0741132787523586, total energy = -46.951040055870536

Attempting to perform relaxation using initial lattice constant guess of a = [1.89067257] Angstroms and c = 3.5505736899098435 = ([1.87794214] * a) Angstroms

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 1.894793896044984, c = 3.0741026216080862, total energy = -46.951040045229526

Attempting to perform relaxation using initial lattice constant guess of a = [1.89067257] Angstroms and c = 3.7049464590363583 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.465994
         Iterations: 84
         Function evaluations: 170
Results for this minimization:
  a = 3.1456841309745185, c = 5.135526637483432, total energy = -0.4659937734157799

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

 Final lattice Constants:
   a = 1.8947921544337512 Angstroms, c = 3.074108253617671 Angstroms, c/a = 1.622399

 Total energy: -46.95104008161155 eV

 Cohesive energy: -11.737760020402888 eV/atom

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