ISMEAR=-3; SMEARINGS=ISMEAR1 SIGMA1 ISMEAR2 SIGMA2 ...

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bandy

ISMEAR=-3; SMEARINGS=ISMEAR1 SIGMA1 ISMEAR2 SIGMA2 ...

#1 Post by bandy » Mon Sep 18, 2006 12:42 am

Could anybody say how I can use ISMEAR=-3; SMEARINGS=ISMEAR1 SIGMA1 ISMEAR2 SIGMA2 ... in INCAR
and for what purpose this set of options is used?

Thanks for any help
Last edited by bandy on Mon Sep 18, 2006 12:42 am, edited 1 time in total.

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ISMEAR=-3; SMEARINGS=ISMEAR1 SIGMA1 ISMEAR2 SIGMA2 ...

#2 Post by admin » Tue Sep 19, 2006 7:51 am

the purpose of this tag is to test different BZ integration methods and/or smearing parameters for a certain system without having to restart the run several times.
the usage of the parameter is
ISMEAR=-3
SMEARINGS = 0 0.001 0 0.01 0 0.1
as an example, to test the influence of various broadening factors SIGMA (0.001, 0.01, 0.1) for Gaussian BZ integration.
Of course, different integration algorithms can be specified as well.
--- in SMEARINGS, the parameters have to be given in douplets (ismear sigma) for each set to be tested
-- there are NO ionic steps performed
-- the algorithm starts with 1 run of Bloechl tetrahedron integration (ISMEAR=-5 ; SIGMA=0.2) by default, so a set of k-points which allows for the construction of tetrahedra has to be specified in KPOINTS
Last edited by admin on Tue Sep 19, 2006 7:51 am, edited 1 time in total.

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