SMEARINGS: Difference between revisions
No edit summary |
|||
| Line 17: | Line 17: | ||
{{TAG|SIGMA}}, | {{TAG|SIGMA}}, | ||
{{TAG|NSW}}, | {{TAG|NSW}}, | ||
{{TAG|IBRION}} | {{TAG|IBRION}}, | ||
[[Smearing technique]] | |||
{{sc|SMEARINGS|Examples|Examples that use this tag}} | {{sc|SMEARINGS|Examples|Examples that use this tag}} | ||
[[Category:INCAR tag]][[Category:Electronic occupancy]] | [[Category:INCAR tag]][[Category:Electronic occupancy]] | ||
Latest revision as of 08:05, 25 February 2025
SMEARINGS = [real array of length (2 * NSW)]
Default: SMEARINGS = not set
Description: SMEARINGS defines the smearing parameters for ISMEAR = -3 in the calculation of the partial occupancies.
ISMEAR = -3 performs a loop over smearing-parameters supplied in the INCAR file. With the tag SMEARINGS, you select which smearings are used
SMEARINGS = ismear1 sigma1 ismear2 sigma2 ...
| Mind: You must set NSW to the number of different smearings. |
VASP will then read the provided smearings and conduct (NSW + 1) calculations with the different smearings.
For the first calculation, VASP uses tetrahedron smearing ISMEAR = -5 to ensure that the tetrahedron information is present in case any of the selected smearings uses a tetrahedron method.
Since VASP uses the relaxation engine to loop over the different smearings you cannot combine SMEARINGS with other relaxation methods IBRION.