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SMEARINGS

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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 Sections

IBRION, NSW, ISMEAR, SIGMA

Examples that use this tag