SMEARINGS

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Revision as of 08:04, 25 February 2025 by Schlipf (talk | contribs)

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.

Related tags and articles

ISMEAR, SIGMA, NSW, IBRION

Examples that use this tag