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 | == 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 | [[Category:INCAR tag]][[Category:Electronic minimization]][[Category:Molecular dynamics]][[Category:Ionic minimization]] | ||
Latest revision as of 16:01, 6 April 2022
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.
