Properties

Element: properties

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

contains: bandstructure (optional)
STM (optional)
wfplot (optional)
dos (optional)
LSJ (optional)
masstensor (optional)
chargedensityplot (optional)
exccplot (optional)
elfplot (optional)
mvecfield (optional)
xcmvecfield (optional)
electricfield (optional)
gradmvecfield (optional)
fermisurfaceplot (optional)
EFG (optional)
mossbauer (optional)
momentummatrix (optional)
dielectric (optional)
moke (optional)
expiqr (optional)
elnes (optional)
eliashberg (optional)
XPath: /input/properties

Element: bandstructure

If present a banstructure is calculated.

contains: plot1d
XPath: /input/properties/bandstructure

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

Attribute: character

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

Type: boolean
Default: "false"
Use: optional
XPath: /input/properties/bandstructure/@character


Attribute: scissor

Value to shift bandgap.

Type: no content
Default: "0.0d0"
Use: optional
Unit: Hartree
XPath: /input/properties/bandstructure

Element: STM

contains: plot2d (optional)
XPath: /input/properties/STM

Element: wfplot

Wavefunction plot.

contains: kstlist (required)
plot1d (optional)
plot2d (optional)
plot3d (optional)
XPath: /input/properties/wfplot

Element: dos

If present a DOS calculation is started.

DOS and optics plots require integrals of the kind

(1)
\begin{align} g(\omega_i)=\frac{\Omega}{(2\pi)^3}\int_{\rm BZ} f({ \bf k}) \delta(\omega_i-e({\bf k}))d{ \bf k}. \end{align}

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 $g$.

Type: no content
XPath: /input/properties/dos

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.

Type: boolean
Default: "false"
Use: optional
XPath: /input/properties/dos/@lmirep


Attribute: ngrdos

Type: no content
Default: "100"
Use: optional
XPath: /input/properties/dos


Attribute: nsmdos

Type: no content
Default: "0"
Use: optional
XPath: /input/properties/dos


Attribute: nwdos

Type: no content
Default: "500"
Use: optional
XPath: /input/properties/dos


Attribute: scissor

Type: no content
Default: "0.0d0"
Use: optional
Unit: Hartree
XPath: /input/properties/dos


Attribute: sqados

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

Type: vect3d
Default: "0.0d0 0.0d0 1.0d0"
Use: optional
XPath: /input/properties/dos/@sqados


Attribute: winddos

Frequency/energy window for the DOS or optics plot.

Type: vect2d
Default: "-0.5d0 0.5d0"
Use: optional
Unit: Hartree
XPath: /input/properties/dos/@winddos

Element: LSJ

Output L, S and J expectation values.

contains: kstlist (optional)
XPath: /input/properties/LSJ

Element: masstensor

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

Type: no content
XPath: /input/properties/masstensor

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.

Type: fortrandouble
Default: "0.025d0"
Use: optional
XPath: /input/properties/masstensor/@deltaem


Attribute: ndspem

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

Type: integer
Default: "1"
Use: optional
XPath: /input/properties/masstensor/@ndspem


Attribute: vklem

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

Type: vect3d
Default: "0.0d0 0.0d0 0.0d0"
Use: optional
XPath: /input/properties/masstensor/@vklem

Element: chargedensityplot

Plot the charge density

contains: plot1d (optional)
plot2d (optional)
plot3d (optional)
XPath: /input/properties/chargedensityplot

This element allows for specification of the following attributes: plotgradient

Attribute: plotgradient

Calculate and plot the module of the density gradient

Type: boolean
Default: "false"
Use: optional
XPath: /input/properties/chargedensityplot/@plotgradient

Element: exccplot

Exchange-correlation and Coulomb potential plots.

contains: plot1d (optional)
plot2d (optional)
plot3d (optional)
XPath: /input/properties/exccplot

Element: elfplot

Electron localization function (ELF).

contains: plot1d (optional)
plot2d (optional)
plot3d (optional)
XPath: /input/properties/elfplot

Element: mvecfield

Plot of magnetization vector field.

contains: plot2d (optional)
plot3d (optional)
XPath: /input/properties/mvecfield

Element: xcmvecfield

Plot of exchange-correlation magnetic vector field.

contains: plot2d (optional)
plot3d (optional)
XPath: /input/properties/xcmvecfield

Element: electricfield

Writes the electric field to file.

contains: plot2d (optional)
plot3d (optional)
XPath: /input/properties/electricfield

Element: gradmvecfield

Plot of he gradient of the magnetic vector field.

contains: plot1d (optional)
plot2d (optional)
plot3d (optional)
XPath: /input/properties/gradmvecfield

Element: fermisurfaceplot

Writes Fermi surface data to file.

Type: no content
XPath: /input/properties/fermisurfaceplot

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.

Type: integer
Default: "6"
Use: optional
XPath: /input/properties/fermisurfaceplot/@nstfsp


Attribute: separate

Type: boolean
Default: "false"
Use: optional
XPath: /input/properties/fermisurfaceplot/@separate

Element: EFG

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

Type: no content
XPath: /input/properties/EFG

Element: mossbauer

Type: no content
XPath: /input/properties/mossbauer

Element: momentummatrix

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

Type: no content
XPath: /input/properties/momentummatrix

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)

Type: no content
Default: "false"
Use: optional
XPath: /input/properties/momentummatrix

Element: dielectric

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

contains: optcomp
XPath: /input/properties/dielectric

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)

Type: no content
Default: "false"
Use: optional
XPath: /input/properties/dielectric


Attribute: scissor

Type: no content
Default: "0.0d0"
Use: optional
Unit: Hartree
XPath: /input/properties/dielectric


Attribute: usegdft

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

Type: boolean
Default: "false"
Use: optional
XPath: /input/properties/dielectric/@usegdft

Element: optcomp

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

Type: integertriple
Default: "1 1 1"
XPath: /input/properties/dielectric/optcomp

Element: moke

Type: no content
XPath: /input/properties/moke

Element: expiqr

contains: kstlist (optional)
XPath: /input/properties/expiqr

Element: elnes

Type: no content
XPath: /input/properties/elnes

This element allows for specification of the following attributes: vecql

Attribute: vecql

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

Type: vect3d
Default: "0.0d0 0.0d0 0.0d0"
Use: optional
XPath: /input/properties/elnes/@vecql

Element: eliashberg

Type: no content
XPath: /input/properties/eliashberg

This element allows for specification of the following attributes: mustar

Attribute: mustar

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

Type: fortrandouble
Default: "0.15d0"
Use: optional
XPath: /input/properties/eliashberg/@mustar

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.

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