Category:Common Pitfalls: Difference between revisions
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*[[Precision, symmetry and POSCAR]] | *[[Precision, symmetry and POSCAR]] | ||
*Wrap-around errors in FFT meshes - convolutions: [[Wrap-around errors]]. | *Wrap-around errors in FFT meshes - convolutions: [[Wrap-around errors]]. | ||
*[[ | *[[Difficult to converge systems]] | ||
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[[Category:VASP|Calculational issues]] | [[Category:VASP|Calculational issues]] | ||
Revision as of 09:12, 26 July 2022
- 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.
- Difficult to converge systems
Pages in category "Common Pitfalls"
The following 7 pages are in this category, out of 7 total.