B
Name BandStructureComputeProjections
Section Output
Type logical
Default false
Determines if projections of wavefunctions on the atomic orbitals
are computed or not for obtaining the orbital resolved band-structure.
Name BerkeleyGW_CalcDipoleMtxels
Section Output::BerkeleyGW
Type logical
Default false
Whether to calculate dipole matrix elements, to be written in vmtxel.
This should be done when calculating WFN_fi for Bethe-Salpeter calculations
with light polarization in a finite direction. In that case, a shifted grid
WFNq_fi cannot be calculated, but we can instead use matrix elements of
$r$ in a more exact scheme. In absorption.inp, set read_vmtxel
and use_momentum. Specify the number of conduction and valence bands you will
use in BSE here with BerkeleyGW_VmtxelNumCondBands and BerkeleyGW_VmtxelNumValBands.
Name BerkeleyGW_CalcExchange
Section Output::BerkeleyGW
Type logical
Default false
Whether to calculate exchange matrix elements, to be written in x.dat.
These will be calculated anyway by BerkeleyGW Sigma, so this is useful
mainly for comparison and testing.
Name BerkeleyGW_Complex
Section Output::BerkeleyGW
Type logical
Default false
! Even when wavefunctions, density, and XC potential could be real in reciprocal space,
! they will be output as complex.
Name BerkeleyGW_NumberBands
Section Output::BerkeleyGW
Type integer
Default all states
Wavefunctions for bands up to this number will be output. Must be between <= number of states.
If < 1, no wavefunction file will be output.
Name BerkeleyGW_VmtxelNumCondBands
Section Output::BerkeleyGW
Type integer
Default 0
Number of conduction bands for which to calculate vmtxel, if you have set
BerkeleyGW_CalcDipoleMtxels = yes. This should be equal to the number to be
used in BSE.
Name BerkeleyGW_VmtxelNumValBands
Section Output::BerkeleyGW
Type integer
Default 0
Number of valence bands for which to calculate vmtxel, if you have set
BerkeleyGW_CalcDipoleMtxels = yes. This should be equal to the number to be
used in BSE.
Name BerkeleyGW_VmtxelPolarization
Section Output::BerkeleyGW
Type block
Default (1, 0, 0)
Polarization, i.e. direction vector, for which to calculate vmtxel, if you have set
BerkeleyGW_CalcDipoleMtxels = yes. May not have any component in a periodic direction.
The vector will be normalized.
Name BerkeleyGW_Vxc_diag_nmax
Section Output::BerkeleyGW
Type integer
Default nst
Highest band for which to write diagonal exchange-correlation matrix elements. Must be between <= number of states.
If < 1, diagonals will be skipped.
Name BerkeleyGW_Vxc_diag_nmin
Section Output::BerkeleyGW
Type integer
Default 1
Lowest band for which to write diagonal exchange-correlation matrix elements. Must be <= number of states.
If < 1, diagonals will be skipped.
Name BerkeleyGW_Vxc_offdiag_nmax
Section Output::BerkeleyGW
Type integer
Default nst
Highest band for which to write off-diagonal exchange-correlation matrix elements. Must be <= number of states.
If < 1, off-diagonals will be skipped.
Name BerkeleyGW_Vxc_offdiag_nmin
Section Output::BerkeleyGW
Type integer
Default 1
Lowest band for which to write off-diagonal exchange-correlation matrix elements. Must be <= number of states.
If < 1, off-diagonals will be skipped.
Name BerkeleyGW_WFN_filename
Section Output::BerkeleyGW
Type string
Default WFN
Filename for the wavefunctions.
Name BornChargeSumRuleCorrection
Section Linear Response::Polarizabilities
Type logical
Default true
Enforce the acoustic sum rule by distributing the excess sum of Born charges equally among the atoms.
Sum rule: $\sum_{\alpha} Z^{*}_{\alpha, i, j} = Z_{\rm tot} \delta_{ij}$.
Violation of the sum rule may be caused by inadequate spacing, box size (in finite directions),
or k-point sampling (in periodic directions).
Name BoxShape
Section Mesh::Simulation Box
Type integer
This variable decides the shape of the simulation box.
The default is minimum for finite systems and parallelepiped for periodic systems.
Note that some incompatibilities apply:
- Spherical or minimum mesh is not allowed for periodic systems.
- Cylindrical mesh is not allowed for systems that are periodic in more than one dimension.
- box_image is only allowed in 2D.
*Options*:
- sphere:
The simulation box will be a sphere of radius Radius. (In 2D, this is a circle.)
- cylinder:
The simulation box will be a cylinder with radius Radius and height (in the x-direction)
of 2 Xlength.
- minimum:
The simulation box will be constructed by adding spheres created around each
atom (or user-defined potential), of radius Radius.
- parallelepiped:
The simulation box will be a parallelepiped whose dimensions are taken from
the variable Lsize.
- box_image:
The simulation box will be defined through an image, specified with BoxShapeImage.
White (RGB = 255,255,255) means that the point
is contained in the simulation box, while any other color means that the point is out.
The image will be scaled to fit Lsize, while its resolution will define the default Spacing.
The actual box may be slightly larger than Lsize to ensure one grid point = one pixel for
default Spacing.
- user_defined:
The shape of the simulation box will be read from the variable BoxShapeUsDef.
- hypercube:
(experimental) The simulation box will be a hypercube or
hyperparallelepiped. This is equivalent to the
parallelepiped box but it can work with an arbitrary
number of dimensions.
Name BoxShapeImage
Section Mesh::Simulation Box
Type string
Name of the file that contains the image that defines the simulation box
when BoxShape = box_image. No default. Will search in current
directory and OCTOPUS-HOME/share/.
Name BoxShapeUsDef
Section Mesh::Simulation Box
Type string
Boolean expression that defines the interior of the simulation box. For example,
BoxShapeUsDef = "(sqrt(x^2+y^2) <= 4) && z>-2 && z<2" defines a cylinder
with axis parallel to the z-axis.