KPOINT BSE: Difference between revisions

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

\bold{k} + n_{1} \bold{b}_{1}+ n_{2} \bold{b}_{2} + n_{3} \bold{b}_{3}

where $\bold{b}_{i}$ are the reciprocal-lattice vectors of the unit cell.

@@ Line 1: / Line 1: @@
+{{DISPLAYTITLE:KPOINT_BSE}}
 {{TAGDEF|KPOINT_BSE|[integer] (optionally [integer],[integer],[integer])}}
-Descprition: The flag {{TAG|KPOINT_BSE}} allows to calculate the dielectric matrix at one of the  kpoints used to sample the Brillouin zone.
+Description: {{TAG|KPOINT_BSE}}  specifies the k-point index at which VASP calculates the dielectric matrix.
 ----
-In the simplest form one can specify
+In the simplest form, one can specify
     KPOINT_BSE = index_of_k-point
-It is best to select the desired k-point from the list of k-points in the {{TAG|OUTCAR}} file. Additionally a shift by an arbitrary reciprocal lattice vector can be supplied by specifying three additional integer numbers:
+Select the desired k point from the list of k points in the {{TAG|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 to calculate the dielectric function at a k-point outside of the first Brillouin zone corresponding to
+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>
-where <math>\bold{b}_{i}</math> are the reciprocal lattice vectors of the unit cell.
+where <math>\bold{b}_{i}</math> are the reciprocal-lattice vectors of the unit cell.
-== Related Tags and Sections ==
+== Related tags and articles ==
 {{TAG|BSE calculations}}
@@ Line 23: / Line 24: @@
 ----
-[[Category:INCAR]][[Category:Many-Body Perturbation Theory]] [[Category:BSE]]
+[[Category:INCAR tag]][[Category:Many-body perturbation theory]][[Category:Bethe-Salpeter equations]]