Element = Lattice = Model = Element: Nb
Lattice: hcp
Model: SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_000
Computed model cutoff of 4.701199977844981 Angstroms
Computed isolated atomic energy of 7.809763407469961 eV for species Nb

==============================================================================
==============================================================================
 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: -30.763042
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.9745796199888033, total energy = -30.763042173971595

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: -30.763042
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.974579616077243, total energy = -30.763042173971595

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: -30.763042
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.974579613772221, total energy = -30.76304217397159

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: -30.763042
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.974579619616277, total energy = -30.76304217397159

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: -30.763042
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.97457960546017, total energy = -30.763042173971588

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: -30.763042
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.9745796207338593, total energy = -30.76304217397159

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: -30.763042
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.9745796173810963, total energy = -30.76304217397159

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: -30.763042
         Iterations: 37
         Function evaluations: 76
Results for this minimization:
  a = 2.974579613073729, total energy = -30.76304217397159

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: -30.763042
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 2.9745796173810986, total energy = -30.76304217397159

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: -30.763042
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 2.974579619057478, total energy = -30.76304217397159

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: -30.763042
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.9745796164963387, total energy = -30.76304217397159

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: -30.763042
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.9745796248316747, total energy = -30.76304217397159

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: -30.763042
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.9745796099305153, total energy = -30.76304217397159

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: -30.763042
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.974579627811909, total energy = -30.763042173971595

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: -30.763042
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.974579616542906, total energy = -30.763042173971595

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: -30.763042
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.9745796229224664, total energy = -30.763042173971595

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: -30.763042
         Iterations: 32
         Function evaluations: 66
Results for this minimization:
  a = 2.974579618591815, total energy = -30.763042173971595

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: -30.763042
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.974579613583046, total energy = -30.763042173971595

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: -30.763042
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.974579618312418, total energy = -30.76304217397159

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: -30.763042
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.974579622363671, total energy = -30.76304217397159

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: -30.763042
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.9745796226779926, total energy = -30.763042173971595

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: -30.763042
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.974579617381095, total energy = -30.763042173971588

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: -30.763042
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.9745796099305153, total energy = -30.76304217397159

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: -30.763042
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.97457961309701, total energy = -30.76304217397159

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: -30.763042
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.9745796129107465, total energy = -30.76304217397159

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: -30.763042
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.974579612445088, total energy = -30.76304217397159

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: -30.763042
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.9745796186616626, total energy = -30.7630421739716

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: -30.763042
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.974579630419612, total energy = -30.763042173971588

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: -30.763042
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.9745796145056334, total energy = -30.76304217397159

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: -30.763042
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 2.974579619616269, total energy = -30.76304217397159

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: -30.763042
         Iterations: 38
         Function evaluations: 78
Results for this minimization:
  a = 2.9745796212926514, total energy = -30.763042173971595

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.97457962] Angstroms and c = 3.885974541335275 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -30.773042
         Iterations: 75
         Function evaluations: 159
Results for this minimization:
  a = 2.9493872414872486, c = 4.928194054527951, total energy = -30.77304161896748

Attempting to perform relaxation using initial lattice constant guess of a = [2.97457962] Angstroms and c = 4.12884795016873 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -30.773042
         Iterations: 76
         Function evaluations: 157
Results for this minimization:
  a = 2.9493872375426293, c = 4.928194103937751, total energy = -30.773041618967483

Attempting to perform relaxation using initial lattice constant guess of a = [2.97457962] Angstroms and c = 4.371721359002185 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -30.773042
         Iterations: 73
         Function evaluations: 153
Results for this minimization:
  a = 2.9493872541110395, c = 4.9281940234337505, total energy = -30.77304161896748

Attempting to perform relaxation using initial lattice constant guess of a = [2.97457962] Angstroms and c = 4.61459476783564 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -30.773042
         Iterations: 67
         Function evaluations: 141
Results for this minimization:
  a = 2.9493872502132525, c = 4.928194092154884, total energy = -30.77304161896748

Attempting to perform relaxation using initial lattice constant guess of a = [2.97457962] Angstroms and c = 4.857468176669094 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -30.773042
         Iterations: 67
         Function evaluations: 142
Results for this minimization:
  a = 2.949387252095584, c = 4.928194062084392, total energy = -30.773041618967483

Attempting to perform relaxation using initial lattice constant guess of a = [2.97457962] Angstroms and c = 5.10034158550255 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -30.773042
         Iterations: 66
         Function evaluations: 137
Results for this minimization:
  a = 2.9493872504650924, c = 4.928194041795583, total energy = -30.77304161896748

Attempting to perform relaxation using initial lattice constant guess of a = [2.97457962] Angstroms and c = 5.343214994336005 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -30.773042
         Iterations: 68
         Function evaluations: 144
Results for this minimization:
  a = 2.949387261461793, c = 4.9281940534837805, total energy = -30.77304161896748

Attempting to perform relaxation using initial lattice constant guess of a = [2.97457962] Angstroms and c = 5.58608840316946 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -30.773042
         Iterations: 73
         Function evaluations: 150
Results for this minimization:
  a = 2.9493872449740595, c = 4.9281940448003905, total energy = -30.773041618967476

Attempting to perform relaxation using initial lattice constant guess of a = [2.97457962] Angstroms and c = 5.828961812002914 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -30.773042
         Iterations: 70
         Function evaluations: 154
Results for this minimization:
  a = 2.949387253911139, c = 4.928194043545146, total energy = -30.773041618967483

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

 Final lattice Constants:
   a = 2.9493872375426293 Angstroms, c = 4.928194103937751 Angstroms, c/a = 1.670921

 Total energy: -30.773041618967483 eV

 Cohesive energy: -7.693260404741871 eV/atom

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