Setting up an electronic minimization: Difference between revisions
(Created page with "Setting up an electronic minimization calculation using density-functional theory requires a few steps. The input files must be created or copied into the execution folder. This includes making a few choices for the '''k''' point sampling and electronic smearing, minimization algorithm, and [[:Category:Exchange-correlation functionals|exchange-correlation functionals]...") |
|||
| Line 16: | Line 16: | ||
<!--[[Category:Howto|Howto]], [[:Category: | <!--[[:Category:Howto|Howto]], [[:Category:Calculation_setup|Calculation setup]], [[:Category:Electronic minimization|Electronic minmization]]--> | ||
Revision as of 11:52, 26 February 2025
Setting up an electronic minimization calculation using density-functional theory requires a few steps. The input files must be created or copied into the execution folder. This includes making a few choices for the k point sampling and electronic smearing, minimization algorithm, and exchange-correlation functionals. A dry-run can be used to review settings and select appropriate parallelization tags. After running the calculation, the output can be analyzed.
Step-by-step instructions
Recommendations and advice
Example
Related tags and articles
INCAR, POSCAR, KPOINTS, POTCAR, KSPACING