Element = Lattice = Model = Element: Ta
Lattice: hcp
Model: SNAP_ThompsonSwilerTrott_2015_Ta__MO_359768485367_000
Computed model cutoff of 4.799968254044678 Angstroms
Computed isolated atomic energy of -8.374390000000002 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 = 0.2999999999999994 Angstroms and c = 0.4898979485566346 Angstroms; the model cutoff was estimated to be 4.799968254044678 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 4.799968254044678 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 4.799968254044678 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 4.799968254044678 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 4.799968254044678 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 = -0.1625000000000032 Angstroms and c = -0.26536138880151616 Angstroms; the model cutoff was estimated to be 4.799968254044678 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 = -0.1750000000000007 Angstroms and c = -0.28577380332470526 Angstroms; the model cutoff was estimated to be 4.799968254044678 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))

Optimization terminated successfully.
         Current function value: -12.833717
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.0149640447925776, total energy = -12.833717216882867

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: -12.833717
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 3.014964038133624, total energy = -12.83371721688286

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: -12.833717
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.014964032545687, total energy = -12.83371721688286

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: -12.833717
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.014964042557403, total energy = -12.833717216882889

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: -12.833717
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.0149640355259164, total energy = -12.83371721688286

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: -12.833717
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 3.014964036643505, total energy = -12.833717216882867

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: -12.833717
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.0149640375108, total energy = -12.833717216882874

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: -12.833717
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 3.014964030683041, total energy = -12.83371721688286

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: -12.833717
         Iterations: 32
         Function evaluations: 70
Results for this minimization:
  a = 3.0149640352203284, total energy = -12.833717216882867

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: -12.833717
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 3.014964043255895, total energy = -12.833717216882867

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: -12.833717
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.014964023604989, total energy = -12.833717216882874

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: -12.833717
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.0149640580639234, total energy = -12.833717216882853

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: -12.833717
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.014964040461928, total energy = -12.833717216882874

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: -12.833717
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 3.0149640386924146, total energy = -12.83371721688286

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: -12.833717
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 3.014964054067967, total energy = -12.83371721688286

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: -12.833717
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.014964039903134, total energy = -12.833717216882867

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: -12.833717
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.0149640442803474, total energy = -12.83371721688286

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: -12.833717
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.0149640381336202, total energy = -12.833717216882867

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: -12.833717
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.014964055269957, total energy = -12.833717216882846

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: -12.833717
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 3.0149640515446636, total energy = -12.833717216882846

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: -12.833717
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.01496403478086, total energy = -12.833717216882867

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: -12.833717
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.0149640396237336, total energy = -12.833717216882867

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: 97
Results for this minimization:
  a = 4.85625, 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: 33
         Function evaluations: 97
Results for this minimization:
  a = 4.9875, 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: 33
         Function evaluations: 98
Results for this minimization:
  a = 4.875, total energy = 0.0

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


Attempting to perform relaxation using initial lattice constant guess of a = [3.01496404] Angstroms and c = 3.9387325317890474 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -12.770062
         Iterations: 66
         Function evaluations: 144
Results for this minimization:
  a = 3.1839956051529246, c = 4.145205915507704, total energy = -12.77006171420738

Attempting to perform relaxation using initial lattice constant guess of a = [3.01496404] Angstroms and c = 4.1849033150258625 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -12.770062
         Iterations: 64
         Function evaluations: 137
Results for this minimization:
  a = 3.1839955983486266, c = 4.145205922667406, total energy = -12.770061714207387

Attempting to perform relaxation using initial lattice constant guess of a = [3.01496404] Angstroms and c = 4.431074098262678 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -12.770062
         Iterations: 71
         Function evaluations: 156
Results for this minimization:
  a = 3.183995587478746, c = 4.145205970240372, total energy = -12.770061714207408

Attempting to perform relaxation using initial lattice constant guess of a = [3.01496404] Angstroms and c = 4.677244881499493 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -12.870897
         Iterations: 72
         Function evaluations: 153
Results for this minimization:
  a = 2.964854939408851, c = 5.083030237796692, total energy = -12.870896741433711

Attempting to perform relaxation using initial lattice constant guess of a = [3.01496404] Angstroms and c = 4.923415664736308 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -12.870897
         Iterations: 67
         Function evaluations: 144
Results for this minimization:
  a = 2.964854963441323, c = 5.083030181742519, total energy = -12.870896741433718

Attempting to perform relaxation using initial lattice constant guess of a = [3.01496404] Angstroms and c = 5.169586447973123 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -12.870897
         Iterations: 69
         Function evaluations: 150
Results for this minimization:
  a = 2.964854935657305, c = 5.083030175862658, total energy = -12.870896741433718

Attempting to perform relaxation using initial lattice constant guess of a = [3.01496404] Angstroms and c = 5.4157572312099385 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -12.870897
         Iterations: 73
         Function evaluations: 156
Results for this minimization:
  a = 2.9648549284022936, c = 5.083030215318809, total energy = -12.870896741433725

Attempting to perform relaxation using initial lattice constant guess of a = [3.01496404] Angstroms and c = 5.661928014446754 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -12.870897
         Iterations: 71
         Function evaluations: 148
Results for this minimization:
  a = 2.9648549334866763, c = 5.083030180510078, total energy = -12.870896741433718

Attempting to perform relaxation using initial lattice constant guess of a = [3.01496404] Angstroms and c = 5.908098797683569 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -12.870897
         Iterations: 69
         Function evaluations: 147
Results for this minimization:
  a = 2.964854960167101, c = 5.083030171195572, total energy = -12.870896741433711

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

 Final lattice Constants:
   a = 2.9648549284022936 Angstroms, c = 5.083030215318809 Angstroms, c/a = 1.714428

 Total energy: -12.870896741433725 eV

 Cohesive energy: -3.2177241853584313 eV/atom

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