Category:Common Pitfalls: Difference between revisions
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*{{TAG|High quality quantitative versus qualitative calculations}}. | *{{TAG|High quality quantitative versus qualitative calculations}}. | ||
*{{TAG|Energy cut off and FFT mesh}}. | *{{TAG|Energy cut off and FFT mesh}}. | ||
* | *[[Be careful with the default smearing method (ISMEAR=1)]]. | ||
*{{TAG|Number of k points and method for smearing}}. | *{{TAG|Number of k points and method for smearing}}. | ||
*{{TAG|Performance issues, try NCORE, KPAR, ALGO, LREAL}}. | *{{TAG|Performance issues, try NCORE, KPAR, ALGO, LREAL}}. | ||
Revision as of 12:08, 3 November 2020
- 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.
- FAQ.
Pages in category "Common Pitfalls"
The following 8 pages are in this category, out of 8 total.