Element: properties

Properties listed in this element can be calculated from the groundstate. It works also from a saved state from a previous run.

Element: bandstructure

If present a banstructure is calculated.

This element allows for specification of the following attributes: character, scissor

Attribute: character

Band structure plot which includes angular momentum characters for every atom.

Attribute: scissor

Value to shift bandgap.

Element: STM

Element: wfplot

Wavefunction plot.

Element: dos

If present a DOS calculation is started.

DOS and optics plots require integrals of the kind

These are calculated by first interpolating the functions $e({ \bf k})$ and $f({ \bf k})$ with the trilinear method on a much finer mesh whose size is determined by ngrdos. Then the $\omega$-dependent histogram of the integrand is accumulated over the fine mesh. If the output function is noisy then either ngrdos should be increased or nwdos decreased. Alternatively, the output function can be artificially smoothed up to a level given by nsmdos. This is the number of successive 3-point averages to be applied to the function $g$.

This element allows for specification of the following attributes: lmirep, ngrdos, nsmdos, nwdos, scissor, sqados, winddos

Attribute: lmirep

When lmirep is set to "true", the spherical harmonic basis is transformed into one in which the site symmetries are block diagonal. Band characters determined from the density matrix expressed in this basis correspond to irreducible representations, and allow the partial DOS to be resolved into physically relevant contributions, for example eg and t2g.

Attribute: ngrdos

Attribute: nsmdos

Attribute: nwdos

Attribute: scissor

Attribute: sqados

Spin-quantization axis in Cartesian coordinates used when plotting the spin-resolved DOS (z-axis by default).

Attribute: winddos

Frequency/energy window for the DOS or optics plot.

Element: LSJ

Output L, S and J expectation values.

Element: masstensor

Compute the effective mass tensor at the ${\mathbf k}$-point given by vklem.

This element allows for specification of the following attributes: deltaem, ndspem, vklem

Attribute: deltaem

The size of the ${\mathbf k}$-vector displacement used when calculating numerical derivatives for the effective mass tensor.

Attribute: ndspem

The number of ${\mathbf k}$-vector displacements in each direction around vklem when computing the numerical derivatives for the effective mass tensor.

Attribute: vklem

The ${\mathbf k}$-point in lattice coordinates at which to compute the effective mass tensors.

Element: chargedensityplot

Plot the charge density

This element allows for specification of the following attributes: plotgradient

Attribute: plotgradient

Calculate and plot the module of the density gradient

Element: exccplot

Exchange-correlation and Coulomb potential plots.

Element: elfplot

Electron localization function (ELF).

Element: mvecfield

Plot of magnetization vector field.

Element: xcmvecfield

Plot of exchange-correlation magnetic vector field.

Element: electricfield

Writes the electric field to file.

Element: gradmvecfield

Plot of he gradient of the magnetic vector field.

Element: fermisurfaceplot

Writes Fermi surface data to file.

This element allows for specification of the following attributes: nstfsp, separate

Attribute: nstfsp

Number of states to be included in the Fermi surface plot file.

Attribute: separate

Element: EFG

Calculation of electric field gradient (EFG), contact charge.

Element: mossbauer

Element: momentummatrix

Matrix elements of the momentum operator (legacy version, required by dielectric-element).

This element allows for specification of the following attributes: fastpmat

Attribute: fastpmat

apply generalised DFT correction of L. Fritsche and Y. M. Gu, Phys. Rev. B 48, 4250 (1993)

Element: dielectric

Linear optical response (without local field effects, legacy version).

This element allows for specification of the following attributes: intraband, scissor, usegdft

Attribute: intraband

The intraband attribute is "true" if the intraband term is to be added to the optical matrix (q=0)

Attribute: scissor

Attribute: usegdft

apply generalised DFT correction of L. Fritsche and Y. M. Gu, Phys. Rev. B 48, 4250 (1993)

Element: optcomp

The components of the first- or second-order optical tensor to be calculated.

Element: moke

Element: expiqr

Element: elnes

This element allows for specification of the following attributes: vecql

Attribute: vecql

Gives the q-vector in lattice coordinates for calculating ELNES.

Element: eliashberg

This element allows for specification of the following attributes: mustar

Attribute: mustar

Coulomb pseudopotential, $\mu*$, used in the McMillan-Allen-Dynes equation.

Reused Elements

The following elements can occur more than once in the input file. There for they are listed separately.

Data Types

The Input definition uses derived data types. These are described here.