KPOINT BSE: Difference between revisions
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Description: {{TAG|KPOINT_BSE}} specifies the k-point index at which VASP calculates the dielectric matrix. | Description: {{TAG|KPOINT_BSE}} specifies the k-point index at which VASP calculates the dielectric matrix. | ||
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In the simplest form one can specify | In the simplest form, one can specify | ||
KPOINT_BSE = index_of_k-point | KPOINT_BSE = index_of_k-point | ||
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KPOINT_BSE = index_of_k-point n1 n2 n3 | KPOINT_BSE = index_of_k-point n1 n2 n3 | ||
This allows | This allows calculating the dielectric function at a k point outside of the first Brillouin zone corresponding to | ||
:<math> \bold{k} + n_{1} \bold{b}_{1}+ n_{2} \bold{b}_{2} + n_{3} \bold{b}_{3} </math> | :<math> \bold{k} + n_{1} \bold{b}_{1}+ n_{2} \bold{b}_{2} + n_{3} \bold{b}_{3} </math> | ||
Latest revision as of 12:09, 7 April 2022
KPOINT_BSE = [integer] (optionally [integer],[integer],[integer])
Description: KPOINT_BSE specifies the k-point index at which VASP calculates the dielectric matrix.
In the simplest form, one can specify
KPOINT_BSE = index_of_k-point
Select the desired k point from the list of k points in the OUTCAR file. Additionally, a shift by an arbitrary reciprocal lattice vector can be supplied by specifying three additional integer numbers:
KPOINT_BSE = index_of_k-point n1 n2 n3
This allows calculating the dielectric function at a k point outside of the first Brillouin zone corresponding to
where are the reciprocal-lattice vectors of the unit cell.