SMEARINGS: Difference between revisions

Revision as of 08:04, 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.

@@ Line 1: / Line 1: @@
-{{TAGDEF|SMEARINGS|[integer array]|not set}}
+{{TAGDEF|SMEARINGS|[real array of length (2 * {{TAG|NSW)}}]|not set}}
-Description: {{TAG|SMEARINGS}} defines the smearing parameters for {{TAG|ISMEAR}}=''-3'' in the calculation of the partial occupancies.
+Description: {{TAG|SMEARINGS}} defines the smearing parameters for {{TAGO|ISMEAR|-3}} in the calculation of the partial occupancies.
 ----
-{{TAG|ISMEAR}}=''-3'' performs a loop over smearing-parameters supplied in the {{TAG|INCAR}} file. In this case a tag
+{{TAGO|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
-  SMEARINGS = ismear1 sigma1  ismear2 sigma2  ...
+  {{TAG|SMEARINGS}} = ismear1 sigma1  ismear2 sigma2  ...
-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.
+{{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.
+For the first calculation, VASP uses tetrahedron smearing {{TAGO|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}}.
 == Related tags and articles ==
-{{TAG|IBRION}},
+{{TAG|ISMEAR}},
+{{TAG|SIGMA}},
 {{TAG|NSW}},
-{{TAG|ISMEAR}},
+{{TAG|IBRION}}
-{{TAG|SIGMA}}
 {{sc|SMEARINGS|Examples|Examples that use this tag}}
 [[Category:INCAR tag]][[Category:Electronic occupancy]]