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Introduce Separate K-Point Parameters for Post-Ground State Calculations #95

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sblisesivdin opened this issue Mar 26, 2025 · 0 comments
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documentation Improvements or additions to documentation enhancement New feature or request good first issue Good for newcomers

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@sblisesivdin
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We can define distinct k-point parameters for DOS and band structure calculations. For example:

# DOS Calculation Parameters
DOS_kpts_x = 7
DOS_kpts_y = 7
DOS_kpts_z = 7

# Band Structure Calculation Parameters
Band_kpts_x = 9
Band_kpts_y = 9
Band_kpts_z = 9

Files that will be affected:

  • gpawsolve.py
  • gg.py
  • input files under /examples folder
  • "input file keywords" page in documentation at gh-pages branch
@sblisesivdin sblisesivdin added enhancement New feature or request good first issue Good for newcomers labels Mar 26, 2025
@sblisesivdin sblisesivdin self-assigned this Mar 26, 2025
@sblisesivdin sblisesivdin added the documentation Improvements or additions to documentation label Mar 26, 2025
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Labels
documentation Improvements or additions to documentation enhancement New feature or request good first issue Good for newcomers
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