Element = Lattice = Model = Element: Cr
Lattice: hcp
Model: Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cr__MO_245813471114_003
Computed model cutoff of 7.588710006177435 Angstroms
Computed isolated atomic energy of 0.0 eV for species Cr

==============================================================================
==============================================================================
 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: -15.525502
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.561294090747837, total energy = -15.525501719623344

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: -15.525502
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.5612940937804525, total energy = -15.525501719623376

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: -15.525502
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.56129409361165, total energy = -15.525501719623353

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: -15.525502
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.5612940953113186, total energy = -15.52550171962334

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: -15.525502
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.5612940931692756, total energy = -15.52550171962333

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: -15.525502
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 2.561294111236932, total energy = -15.525501719623344

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: -15.525502
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 2.561294083762914, total energy = -15.525501719623325

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: -15.525502
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.5612941160798073, total energy = -15.525501719623335

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: -15.525502
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 2.561294090747835, total energy = -15.525501719623335

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: -15.525502
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.5612941339612005, total energy = -15.525501719623302

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: -15.525502
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.5612940937804525, total energy = -15.525501719623353

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: -15.525502
         Iterations: 33
         Function evaluations: 74
Results for this minimization:
  a = 2.5612940907478325, total energy = -15.525501719623332

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: -15.525502
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.56129409361165, total energy = -15.525501719623337

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: -15.525502
         Iterations: 32
         Function evaluations: 70
Results for this minimization:
  a = 2.5612941329833117, total energy = -15.525501719623307

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: -15.525502
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.561294085066765, total energy = -15.525501719623353

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: -15.525502
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.5612941091880193, total energy = -15.525501719623366

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: -15.525502
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.561294066626578, total energy = -15.525501719623293

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: -15.525502
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.561294105835259, total energy = -15.525501719623344

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: -15.525502
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.561294118501246, total energy = -15.525501719623355

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: -15.525502
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.561294093728064, total energy = -15.525501719623316

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: -15.525502
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.5612940872670142, total energy = -15.52550171962334

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: -15.525502
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.5612941335886688, total energy = -15.525501719623291

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: -15.525502
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.5612941160798073, total energy = -15.525501719623355

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: -15.525502
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 2.5612941004306737, total energy = -15.52550171962331

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: -15.525502
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 2.5612940907478325, total energy = -15.525501719623321

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: -15.525502
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.561294108117001, total energy = -15.52550171962329

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: -15.525502
         Iterations: 38
         Function evaluations: 78
Results for this minimization:
  a = 2.561294133961197, total energy = -15.525501719623282

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: -15.525502
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.561294113751501, total energy = -15.525501719623334

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: -15.525502
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.561294093780448, total energy = -15.525501719623353

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: -15.525502
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.561294105276464, total energy = -15.525501719623335

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: -15.525502
         Iterations: 38
         Function evaluations: 84
Results for this minimization:
  a = 2.5612940907478343, total energy = -15.525501719623328

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: -15.525502
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.5612941160798037, total energy = -15.525501719623335

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: -15.525502
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.56129409361165, total energy = -15.525501719623339

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: -15.525502
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.5612940810620737, total energy = -15.525501719623326

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: -15.525502
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 2.56129413579474, total energy = -15.525501719623293

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: -15.525502
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.561294085066767, total energy = -15.525501719623357

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: -15.525502
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 2.5612940950551963, total energy = -15.525501719623358

Attempting to perform relaxation using initial lattice constant guess of a = 5.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -15.525502
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.5612940937280655, total energy = -15.52550171962333

Attempting to perform relaxation using initial lattice constant guess of a = 5.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -15.525502
         Iterations: 38
         Function evaluations: 84
Results for this minimization:
  a = 2.5612940877675947, total energy = -15.525501719623321

Attempting to perform relaxation using initial lattice constant guess of a = 5.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -15.525502
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.5612940913008035, total energy = -15.525501719623335

Attempting to perform relaxation using initial lattice constant guess of a = 6.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -15.525502
         Iterations: 41
         Function evaluations: 86
Results for this minimization:
  a = 2.5612940937280584, total energy = -15.525501719623332

Attempting to perform relaxation using initial lattice constant guess of a = 6.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -15.525502
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.561294111133608, total energy = -15.525501719623337

Attempting to perform relaxation using initial lattice constant guess of a = 6.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -15.525502
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 2.561294105835259, total energy = -15.52550171962333

Attempting to perform relaxation using initial lattice constant guess of a = 6.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -15.525502
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 2.561294133961199, total energy = -15.525501719623273

Attempting to perform relaxation using initial lattice constant guess of a = 6.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -15.525502
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 2.561294118501239, total energy = -15.525501719623339

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: -15.525502
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.561294087115666, total energy = -15.525501719623295

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: -15.525502
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.5612940937280606, total energy = -15.525501719623325

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: -15.525502
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.5612940676510334, total energy = -15.525501719623287

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: -15.525502
         Iterations: 40
         Function evaluations: 83
Results for this minimization:
  a = 2.5612940870225405, total energy = -15.52550171962331

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: -15.525502
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 2.56129410224966, total energy = -15.52550171962332

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: -15.525502
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 2.5612941342638704, total energy = -15.525501719623279

Attempting to perform relaxation using initial lattice constant guess of a = 7.375 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 = 7.375 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.7375000000000078 Angstroms and c = -1.2043324568684086 Angstroms; the model cutoff was estimated to be 7.588710006177435 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 = 7.5 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 = 7.5 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.75 Angstroms and c = -1.224744871391589 Angstroms; the model cutoff was estimated to be 7.588710006177435 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 = 7.625 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 = 7.625 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.7624999999999922 Angstroms and c = -1.2451572859147695 Angstroms; the model cutoff was estimated to be 7.588710006177435 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 = [2.56129409] Angstroms and c = 3.346060592515389 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.525517
         Iterations: 70
         Function evaluations: 147
Results for this minimization:
  a = 2.561870283481659, c = 4.1806921940460375, total energy = -15.525517250619252

Attempting to perform relaxation using initial lattice constant guess of a = [2.56129409] Angstroms and c = 3.5551893795476004 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.525517
         Iterations: 67
         Function evaluations: 145
Results for this minimization:
  a = 2.561870243330949, c = 4.180692258910096, total energy = -15.525517250619263

Attempting to perform relaxation using initial lattice constant guess of a = [2.56129409] Angstroms and c = 3.764318166579812 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.525517
         Iterations: 68
         Function evaluations: 144
Results for this minimization:
  a = 2.5618702595551808, c = 4.180692195096638, total energy = -15.525517250619279

Attempting to perform relaxation using initial lattice constant guess of a = [2.56129409] Angstroms and c = 3.9734469536120236 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.525517
         Iterations: 69
         Function evaluations: 144
Results for this minimization:
  a = 2.5618702858129283, c = 4.180692220692413, total energy = -15.525517250619263

Attempting to perform relaxation using initial lattice constant guess of a = [2.56129409] Angstroms and c = 4.182575740644236 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.525517
         Iterations: 67
         Function evaluations: 145
Results for this minimization:
  a = 2.561870268936996, c = 4.180692214654993, total energy = -15.52551725061927

Attempting to perform relaxation using initial lattice constant guess of a = [2.56129409] Angstroms and c = 4.391704527676447 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.525517
         Iterations: 69
         Function evaluations: 145
Results for this minimization:
  a = 2.5618702997675795, c = 4.1806922530831105, total energy = -15.525517250619286

Attempting to perform relaxation using initial lattice constant guess of a = [2.56129409] Angstroms and c = 4.600833314708659 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.525517
         Iterations: 68
         Function evaluations: 151
Results for this minimization:
  a = 2.561870280845908, c = 4.180692225054933, total energy = -15.525517250619298

Attempting to perform relaxation using initial lattice constant guess of a = [2.56129409] Angstroms and c = 4.8099621017408705 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.525517
         Iterations: 74
         Function evaluations: 155
Results for this minimization:
  a = 2.561870249495416, c = 4.1806922466158865, total energy = -15.52551725061925

Attempting to perform relaxation using initial lattice constant guess of a = [2.56129409] Angstroms and c = 5.019090888773082 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.525517
         Iterations: 72
         Function evaluations: 155
Results for this minimization:
  a = 2.5618702722490743, c = 4.180692328928979, total energy = -15.52551725061926

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

 Final lattice Constants:
   a = 2.561870280845908 Angstroms, c = 4.180692225054933 Angstroms, c/a = 1.631891

 Total energy: -15.525517250619298 eV

 Cohesive energy: -3.8813793126548246 eV/atom

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