SMEARINGS: Difference between revisions
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{{sc|SMEARINGS|Examples|Examples that use this tag}} | {{sc|SMEARINGS|Examples|Examples that use this tag}} | ||
[[Category:INCAR tag]][[Category:Electronic | [[Category:INCAR tag]][[Category:Electronic occupancy]] | ||
Latest revision as of 12:00, 17 October 2024
SMEARINGS = [integer array]
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. In this case a tag
SMEARINGS = ismear1 sigma1 ismear2 sigma2 ...
must be present in the INCAR file, supplying different smearing parameters. IBRION has to be set to -1 and NSW to the number of supplied values ismear) . The first loop is done using the tetrahedron method with Blöchl corrections.