SMEARINGS: Difference between revisions

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must be present in the {{TAG|INCAR}} file, supplying different smearing parameters. {{TAG|IBRION}} has to be set to -1 and {{TAG|NSW}} to the number of supplied values ismear<math>i</math>) . The first loop is done using the tetrahedron method with Blöchl corrections.
must be present in the {{TAG|INCAR}} file, supplying different smearing parameters. {{TAG|IBRION}} has to be set to -1 and {{TAG|NSW}} to the number of supplied values ismear<math>i</math>) . The first loop is done using the tetrahedron method with Blöchl corrections.


== Related Tags and Sections ==
== Related tags and articles ==


{{TAG|IBRION}},
{{TAG|IBRION}},
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{{sc|SMEARINGS|Examples|Examples that use this tag}}
{{sc|SMEARINGS|Examples|Examples that use this tag}}
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[[Category:INCAR]][[Category:Electronic Minimization]][[Category:Structural Optimization]][[Category:Molecular Dynamics]][[Category:Ionic Minimization Methods]]
[[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.

Related tags and articles

IBRION, NSW, ISMEAR, SIGMA

Examples that use this tag