Element = Lattice = Model = Element: Ta
Lattice: hcp
Model: MEAM_LAMMPS_ParkFellingerLenosky_2012_Ta__MO_105449194206_000
Computed model cutoff of 5.499999727606784 Angstroms
Computed isolated atomic energy of 0.0 eV for species Ta

==============================================================================
==============================================================================
 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:
Attempted to evaluate energy at a = 0.49999999999999956 Angstroms and c = 0.8164965809277253 Angstroms; the model cutoff was estimated to be 5.499999727606784 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 = 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:
Attempted to evaluate energy at a = 0.33749999999999813 Angstroms and c = 0.551135192126212 Angstroms; the model cutoff was estimated to be 5.499999727606784 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 = 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:
Attempted to evaluate energy at a = 0.375 Angstroms and c = 0.6123724356957945 Angstroms; the model cutoff was estimated to be 5.499999727606784 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 = 1.375 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 = 1.375 Angstroms
Exception message:
Attempted to evaluate energy at a = 0.41249999999999876 Angstroms and c = 0.673609679265372 Angstroms; the model cutoff was estimated to be 5.499999727606784 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 = 1.5 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 = 1.5 Angstroms
Exception message:
Attempted to evaluate energy at a = 0.4499999999999975 Angstroms and c = 0.7348469228349493 Angstroms; the model cutoff was estimated to be 5.499999727606784 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 = 1.625 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 = 1.625 Angstroms
Exception message:
Attempted to evaluate energy at a = 0.48749999999999805 Angstroms and c = 0.7960841664045297 Angstroms; the model cutoff was estimated to be 5.499999727606784 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 = 1.75 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 = 1.75 Angstroms
Exception message:
Attempted to evaluate energy at a = 0.5249999999999995 Angstroms and c = 0.8573214099741114 Angstroms; the model cutoff was estimated to be 5.499999727606784 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 = 1.875 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 = 1.875 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.1875 Angstroms and c = -0.30618621784789724 Angstroms; the model cutoff was estimated to be 5.499999727606784 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 = 2.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -31.392736
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.0177009552717236, total energy = -31.392735886074565

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: -31.392736
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.0177009678911433, total energy = -31.39273588607454

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: -31.392736
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.0177009761799134, total energy = -31.392735886074384

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: -31.392736
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 3.01770095527172, total energy = -31.392735886074522

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: -31.392736
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 3.0177009551553056, total energy = -31.392735886074522

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: -31.392736
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 3.017700969649013, total energy = -31.392735886074462

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: -31.392736
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.0177009569131776, total energy = -31.39273588607447

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: -31.392736
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.017700939252973, total energy = -31.392735886074444

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: -31.392736
         Iterations: 32
         Function evaluations: 70
Results for this minimization:
  a = 3.0177009344100956, total energy = -31.392735886074366

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: -31.392736
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.017700966447592, total energy = -31.3927358860745

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: -31.392736
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.0177009926643215, total energy = -31.392735886074387

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: -31.392736
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.017700912058354, total energy = -31.392735886074252

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: -31.392736
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.0177009497652745, total energy = -31.3927358860745

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: -31.392736
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.0177009511739, total energy = -31.39273588607445

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: -31.392736
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 3.017700964672258, total energy = -31.392735886074487

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: -31.392736
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 3.0177009383740345, total energy = -31.392735886074444

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: -31.392736
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.01770095527172, total energy = -31.392735886074536

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: -31.392736
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.0177009416744127, total energy = -31.392735886074504

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: -31.392736
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 3.0177009678911406, total energy = -31.39273588607453

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: -31.392736
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.01770098390989, total energy = -31.39273588607451

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: -31.392736
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.01770097617991, total energy = -31.392735886074416

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: -31.392736
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.017700974474428, total energy = -31.392735886074526

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: -31.392736
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.0177009552717227, total energy = -31.392735886074515

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: -31.392736
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.0177009472623437, total energy = -31.39273588607452

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: -31.392736
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.017700955271721, total energy = -31.392735886074522

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: -31.392736
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.0177009477745695, total energy = -31.392735886074455

Attempting to perform relaxation using initial lattice constant guess of a = 5.25 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 = 5.25 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.5250000000000039 Angstroms and c = -0.8573214099741188 Angstroms; the model cutoff was estimated to be 5.499999727606784 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 = 5.375 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 = 5.375 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.5374999999999961 Angstroms and c = -0.8777338244972991 Angstroms; the model cutoff was estimated to be 5.499999727606784 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 = 5.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -31.392736
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.0177009560167756, total energy = -31.392735886074433

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


Attempting to perform relaxation using initial lattice constant guess of a = [3.01770096] Angstroms and c = 3.9423080195867124 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -31.398640
         Iterations: 75
         Function evaluations: 160
Results for this minimization:
  a = 2.9926976590637597, c = 5.011754764066504, total energy = -31.39863972527281

Attempting to perform relaxation using initial lattice constant guess of a = [3.01770096] Angstroms and c = 4.188702270810882 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -31.398640
         Iterations: 70
         Function evaluations: 151
Results for this minimization:
  a = 2.9926976291785543, c = 5.0117549435290965, total energy = -31.398639725272883

Attempting to perform relaxation using initial lattice constant guess of a = [3.01770096] Angstroms and c = 4.435096522035052 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -31.398640
         Iterations: 76
         Function evaluations: 165
Results for this minimization:
  a = 2.9926976082741787, c = 5.011755009448519, total energy = -31.39863972527288

Attempting to perform relaxation using initial lattice constant guess of a = [3.01770096] Angstroms and c = 4.681490773259222 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -31.398640
         Iterations: 68
         Function evaluations: 148
Results for this minimization:
  a = 2.9926976828434633, c = 5.011754807837729, total energy = -31.398639725272805

Attempting to perform relaxation using initial lattice constant guess of a = [3.01770096] Angstroms and c = 4.927885024483392 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -31.398640
         Iterations: 64
         Function evaluations: 141
Results for this minimization:
  a = 2.9926976423485487, c = 5.011754834729633, total energy = -31.398639725272805

Attempting to perform relaxation using initial lattice constant guess of a = [3.01770096] Angstroms and c = 5.174279275707562 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -31.398640
         Iterations: 68
         Function evaluations: 149
Results for this minimization:
  a = 2.9926975244332015, c = 5.0117552094027475, total energy = -31.398639725272723

Attempting to perform relaxation using initial lattice constant guess of a = [3.01770096] Angstroms and c = 5.420673526931732 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -31.398640
         Iterations: 75
         Function evaluations: 160
Results for this minimization:
  a = 2.9926976025241574, c = 5.0117549028097965, total energy = -31.398639725272794

Attempting to perform relaxation using initial lattice constant guess of a = [3.01770096] Angstroms and c = 5.667067778155902 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -31.398640
         Iterations: 77
         Function evaluations: 166
Results for this minimization:
  a = 2.992697590855511, c = 5.011754938795671, total energy = -31.398639725272854

Attempting to perform relaxation using initial lattice constant guess of a = [3.01770096] Angstroms and c = 5.913462029380072 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -31.398640
         Iterations: 79
         Function evaluations: 169
Results for this minimization:
  a = 2.9926975810659115, c = 5.011754907181232, total energy = -31.39863972527277

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

 Final lattice Constants:
   a = 2.9926976291785543 Angstroms, c = 5.0117549435290965 Angstroms, c/a = 1.674661

 Total energy: -31.398639725272883 eV

 Cohesive energy: -7.849659931318221 eV/atom

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