Category:Common Pitfalls: Difference between revisions
No edit summary |
No edit summary |
||
| Line 6: | Line 6: | ||
*[[Number of k points and method for smearing]] | *[[Number of k points and method for smearing]] | ||
*[[Performance issues, try NCORE, KPAR, ALGO, LREAL]] | *[[Performance issues, try NCORE, KPAR, ALGO, LREAL]] | ||
*Wrap-around errors in FFT meshes - convolutions: [[Wrap-around errors]]. | *Wrap-around errors in FFT meshes - convolutions: [[Wrap-around errors]]. | ||
*[[Difficult to converge systems]] | *[[Difficult to converge systems]] | ||
Latest revision as of 09:55, 12 August 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
- Wrap-around errors in FFT meshes - convolutions: Wrap-around errors.
- Difficult to converge systems
Pages in category "Common Pitfalls"
The following 8 pages are in this category, out of 8 total.