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Difference between revisions of "Category:Common Pitfalls"
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*What kind of "technical" errors do exist, an overview: Technical errors
*What kind of "technical" errors do exist, an overview:
*Energy cut off and FFT mesh
Latest revision as of 16:13, 9 February 2021
- 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.