Element = Lattice = Model = Element: Hf
Lattice: hcp
Model: MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_001
Computed model cutoff of 5.000000004544876 Angstroms
Computed isolated atomic energy of 0.0 eV for species Hf

==============================================================================
==============================================================================
 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 5.000000004544876 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 5.000000004544876 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 5.000000004544876 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 5.000000004544876 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))

Optimization terminated successfully.
         Current function value: -29.312278
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.173689381848093, total energy = -29.312278338108136

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: -29.312278
         Iterations: 39
         Function evaluations: 80
Results for this minimization:
  a = 3.1736893692228496, total energy = -29.312278338108136

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: -29.312278
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.1736893926281486, total energy = -29.312278338108133

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: -29.312278
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 3.1736893951892853, total energy = -29.312278338108133

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: -29.312278
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.173689381033186, total energy = -29.312278338108147

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: -29.312278
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.173689363989981, total energy = -29.312278338108126

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: -29.312278
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.173689367249608, total energy = -29.312278338108126

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: -29.312278
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.173689376865512, total energy = -29.312278338108122

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: -29.312278
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.1736893951892853, total energy = -29.312278338108133

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: -29.312278
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.1736893795081422, total energy = -29.312278338108133

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: -29.312278
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.173689382267187, total energy = -29.312278338108126

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: -29.312278
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.173689386527986, total energy = -29.31227833810813

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: -29.312278
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 3.1736893951892853, total energy = -29.31227833810813

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: -29.312278
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 3.1736893951892853, total energy = -29.312278338108133

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: -29.312278
         Iterations: 32
         Function evaluations: 70
Results for this minimization:
  a = 3.173689369147178, total energy = -29.312278338108122

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: -29.312278
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 3.1736893645254884, total energy = -29.31227833810813

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: -29.312278
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 3.173689392954111, total energy = -29.31227833810813

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: -29.312278
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.173689376702531, total energy = -29.31227833810813

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: -29.312278
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.1736893953639083, total energy = -29.31227833810813

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: -29.312278
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 3.1736893814057097, total energy = -29.31227833810813

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: -29.312278
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.1736893832683553, total energy = -29.31227833810814

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: -29.312278
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 3.173689379962163, total energy = -29.31227833810813

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: -29.312278
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.173689413070677, total energy = -29.312278338108108

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: -29.312278
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.17368937653373, total energy = -29.312278338108133

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: -29.312278
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.173689378146079, total energy = -29.31227833810814

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: -29.312278
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.173689388204365, total energy = -29.312278338108126

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: -29.312278
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.17368936315179, total energy = -29.312278338108115

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: -29.312278
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.1736893901077545, total energy = -29.31227833810812

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: -29.312278
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.1736893951892853, total energy = -29.312278338108133

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: -29.312278
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.173689378099513, total energy = -29.312278338108133

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


Attempting to perform relaxation using initial lattice constant guess of a = [3.17368938] Angstroms and c = 4.146090445664364 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.320068
         Iterations: 75
         Function evaluations: 162
Results for this minimization:
  a = 3.1926681934648977, c = 5.120204698944409, total energy = -29.32006787052299

Attempting to perform relaxation using initial lattice constant guess of a = [3.17368938] Angstroms and c = 4.405221098518387 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.320068
         Iterations: 71
         Function evaluations: 156
Results for this minimization:
  a = 3.1926681938666186, c = 5.120204669760617, total energy = -29.320067870523

Attempting to perform relaxation using initial lattice constant guess of a = [3.17368938] Angstroms and c = 4.66435175137241 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.320068
         Iterations: 68
         Function evaluations: 147
Results for this minimization:
  a = 3.1926681801105445, c = 5.12020462493798, total energy = -29.320067870522994

Attempting to perform relaxation using initial lattice constant guess of a = [3.17368938] Angstroms and c = 4.923482404226434 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.320068
         Iterations: 69
         Function evaluations: 147
Results for this minimization:
  a = 3.1926681888566355, c = 5.12020466936136, total energy = -29.320067870523005

Attempting to perform relaxation using initial lattice constant guess of a = [3.17368938] Angstroms and c = 5.182613057080457 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.320068
         Iterations: 72
         Function evaluations: 152
Results for this minimization:
  a = 3.1926682058483093, c = 5.120204608399341, total energy = -29.320067870522994

Attempting to perform relaxation using initial lattice constant guess of a = [3.17368938] Angstroms and c = 5.44174370993448 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.320068
         Iterations: 73
         Function evaluations: 152
Results for this minimization:
  a = 3.1926681762491596, c = 5.120204655117683, total energy = -29.32006787052299

Attempting to perform relaxation using initial lattice constant guess of a = [3.17368938] Angstroms and c = 5.700874362788503 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.320068
         Iterations: 65
         Function evaluations: 146
Results for this minimization:
  a = 3.192668191271256, c = 5.12020463505349, total energy = -29.320067870522994

Attempting to perform relaxation using initial lattice constant guess of a = [3.17368938] Angstroms and c = 5.960005015642526 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.320068
         Iterations: 67
         Function evaluations: 144
Results for this minimization:
  a = 3.192668199455646, c = 5.120204628181469, total energy = -29.320067870522994

Attempting to perform relaxation using initial lattice constant guess of a = [3.17368938] Angstroms and c = 6.219135668496549 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.320068
         Iterations: 74
         Function evaluations: 155
Results for this minimization:
  a = 3.1926681825765804, c = 5.120204616782442, total energy = -29.32006787052299

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

 Final lattice Constants:
   a = 3.1926681888566355 Angstroms, c = 5.12020466936136 Angstroms, c/a = 1.603738

 Total energy: -29.320067870523005 eV

 Cohesive energy: -7.330016967630751 eV/atom

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