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Category:Common Pitfalls

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  • What kind of "technical" errors do exist, an overview: Technical errors
  • Number of bands NBANDS
  • High quality quantitative versus qualitative calculations
  • Energy cut off and FFT mesh
  • Be careful with the default smearing method (ISMEAR=1)
  • Number of k points and method for smearing
  • Performance issues, try NCORE, KPAR, ALGO, LREAL
  • Precision, symmetry and POSCAR
  • Wrap-around errors in FFT meshes - convolutions: Wrap-around errors.

Pages in category "Common Pitfalls"

The following 9 pages are in this category, out of 9 total.

B

  • Be careful with the default smearing method (ISMEAR=1)

E

  • Energy cut off and FFT mesh

H

  • High quality quantitative versus qualitative calculations

N

  • Number of bands NBANDS
  • Number of k points and method for smearing

P

  • Performance issues, try NCORE, KPAR, ALGO, LREAL
  • Precision, symmetry and POSCAR

T

  • Technical errors

W

  • Wrap-around errors
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  • This page was last edited on 9 February 2021, at 16:13.
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