SMEARINGS: Difference between revisions
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{{TAGDEF|SMEARINGS|[real array of length (2 * {{TAG|NSW | {{TAGDEF|SMEARINGS|[real array of length (2 * {{TAG|NSW}})]|not set}} | ||
Description: {{TAG|SMEARINGS}} defines the smearing parameters for {{ | Description: {{TAG|SMEARINGS}} defines the smearing parameters for {{TAG|ISMEAR|-3}} in the calculation of the partial occupancies. | ||
---- | ---- | ||
{{ | {{TAG|ISMEAR|-3}} performs a loop over smearing-parameters supplied in the {{TAG|INCAR}} file. With the tag {{TAG|SMEARINGS}}, you select which smearings are used | ||
{{TAG|SMEARINGS}} = ismear1 sigma1 ismear2 sigma2 ... | {{TAG|SMEARINGS}} = ismear1 sigma1 ismear2 sigma2 ... | ||
{{NB|mind|You must set {{TAG|NSW}} to the number of different smearings.}} | {{NB|mind|You must set {{TAG|NSW}} to the number of different smearings.}} | ||
VASP will then read the provided smearings and conduct ({{TAG|NSW}} + 1) calculations with the different smearings. | VASP will then read the provided smearings and conduct ({{TAG|NSW}} + 1) calculations with the different smearings. | ||
For the first calculation, VASP uses tetrahedron smearing {{ | For the first calculation, VASP uses tetrahedron smearing {{TAG|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 {{TAG|SMEARINGS}} with other relaxation methods {{TAG|IBRION}}. | Since VASP uses the relaxation engine to loop over the different smearings you cannot combine {{TAG|SMEARINGS}} with other relaxation methods {{TAG|IBRION}}. | ||
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{{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 07:49, 24 October 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.